Supplementary. 1: Benchmarking

export

• .fasta amino acid sequence files used for benchmarking can be found here
  • source https://www.rcsb.org/
• Below is the composition of amino acids per Protein used in benchmarking.
  • These were counted with.

    cat NAME.fasta | grep -v ">" | fold -w1 | sort | uniq -c
    

Amino acid sequences

Amino Acid	1M6I	1Q7F	1YOG	2D6C	3MZS	3RGK	5CWV	5HB5	5HB7	6V3H	7N4X
A	41	12	17	17	23	13	45	8	15	119	124
C	3	6			2		7		1	41	41
D	27	15	7	7	24	8	15	7	5	54	50
E	36	13	14	14	34	14	18	8	13	60	52
F	18	17	6	6	30	7	11	6	2	83	75
G	46	26	11	11	23	15	23	12	6	75	86
H	9	10	12	12	19	9	8	4	6	31	20
I	32	26	9	9	31	8	17	8	6	61	61
K	32	16	19	19	33	19	8	6	5	43	37
L	38	14	18	18	51	17	45	9	5	171	186
M	8	6	2	2	15	3	4	5	2	24	30
N	17	21	1	1	20	3	13	6	3	60	57
P	27	7	4	4	30	5	16	12	11	81	71
Q	15	20	5	5	19	7	17	3	6	50	54
R	29	16	4	4	29	3	20	11	11	58	55
S	34	12	6	6	22	7	32	9	6	111	112
T	22	10	5	5	23	4	26	8	4	68	70
V	42	28	8	8	29	7	28	12	8	88	91
W	7		2	2	9	2	1	3	1	12	16
Y	10	11	3	3	20	2	10	3	9	46	44

Runtimes on A100 GPUs and Memory (GB) utilisation

I/O bottleneck

• notes pending..