REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2icw_1_K DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSGFASALTF DATA SEQUENCE GSGTKVIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.244 58.200 0.074 0.000 1.107 2 S CB 0.000 63.267 63.200 0.112 0.000 0.593 3 V N 4.069 124.038 119.914 0.091 0.000 2.775 3 V HA 0.645 4.764 4.120 -0.003 0.000 0.299 3 V C -0.805 175.336 176.094 0.079 0.000 1.062 3 V CA 1.030 63.391 62.300 0.101 0.000 1.063 3 V CB 1.401 33.263 31.823 0.066 0.000 0.994 3 V HN 0.490 nan 8.190 nan 0.000 0.483 4 T N 6.390 120.992 114.554 0.080 0.000 2.952 4 T HA 0.461 4.809 4.350 -0.003 0.000 0.305 4 T C -1.078 173.678 174.700 0.094 0.000 1.064 4 T CA -0.463 61.683 62.100 0.077 0.000 1.008 4 T CB 1.533 70.438 68.868 0.062 0.000 1.078 4 T HN 0.770 nan 8.240 nan 0.000 0.459 5 Q N 2.647 122.511 119.800 0.106 0.000 2.309 5 Q HA 0.308 4.646 4.340 -0.003 0.000 0.270 5 Q C -1.739 174.327 176.000 0.111 0.000 1.023 5 Q CA -2.036 53.847 55.803 0.133 0.000 0.758 5 Q CB 2.364 31.192 28.738 0.150 0.000 1.247 5 Q HN 0.376 nan 8.270 nan 0.000 0.455 6 P HA -0.022 nan 4.420 nan 0.000 0.230 6 P C -0.550 176.793 177.300 0.072 0.000 1.168 6 P CA 0.504 63.654 63.100 0.082 0.000 0.793 6 P CB 0.537 32.285 31.700 0.081 0.000 0.851 7 D N 0.567 121.018 120.400 0.085 0.000 2.411 7 D HA 0.309 4.947 4.640 -0.003 0.000 0.225 7 D C 1.208 177.543 176.300 0.060 0.000 1.156 7 D CA -0.102 53.938 54.000 0.066 0.000 0.874 7 D CB 1.428 42.269 40.800 0.067 0.000 1.034 7 D HN 0.010 nan 8.370 nan 0.000 0.502 8 A N 4.026 126.873 122.820 0.045 0.000 1.825 8 A HA -0.084 4.234 4.320 -0.003 0.000 0.214 8 A C 0.840 178.441 177.584 0.027 0.000 1.206 8 A CA 1.011 53.071 52.037 0.037 0.000 0.609 8 A CB -0.039 18.981 19.000 0.033 0.000 0.851 8 A HN 0.554 nan 8.150 nan 0.000 0.445 9 R N -1.336 119.179 120.500 0.025 0.000 2.473 9 R HA 0.629 4.967 4.340 -0.003 0.000 0.303 9 R C -1.828 174.484 176.300 0.021 0.000 1.002 9 R CA -0.337 55.777 56.100 0.022 0.000 0.884 9 R CB 1.329 31.641 30.300 0.019 0.000 1.173 9 R HN -0.037 nan 8.270 nan 0.000 0.464 10 V N 3.313 123.241 119.914 0.023 0.000 2.334 10 V HA 0.457 4.575 4.120 -0.003 0.000 0.281 10 V C -0.034 176.068 176.094 0.014 0.000 1.016 10 V CA -0.514 61.794 62.300 0.012 0.000 0.832 10 V CB 1.628 33.451 31.823 0.001 0.000 0.999 10 V HN 0.971 nan 8.190 nan 0.000 0.439 11 T N 2.323 116.884 114.554 0.012 0.000 2.837 11 T HA 0.753 5.101 4.350 -0.003 0.000 0.285 11 T C -0.605 174.098 174.700 0.005 0.000 0.984 11 T CA -0.781 61.328 62.100 0.015 0.000 1.049 11 T CB 1.888 70.765 68.868 0.015 0.000 0.947 11 T HN 0.530 nan 8.240 nan 0.000 0.472 12 V N 2.138 122.056 119.914 0.008 0.000 2.777 12 V HA 0.505 4.623 4.120 -0.003 0.000 0.306 12 V C -0.356 175.741 176.094 0.006 0.000 1.112 12 V CA -0.677 61.622 62.300 -0.002 0.000 0.917 12 V CB 2.355 34.168 31.823 -0.016 0.000 1.018 12 V HN 1.149 nan 8.190 nan 0.000 0.426 13 S N 5.798 121.499 115.700 0.002 0.000 2.525 13 S HA 0.174 4.643 4.470 -0.003 0.000 0.285 13 S C 0.161 174.765 174.600 0.007 0.000 1.283 13 S CA 0.029 58.232 58.200 0.005 0.000 1.072 13 S CB 0.232 63.432 63.200 0.000 0.000 0.867 13 S HN 0.995 nan 8.310 nan 0.000 0.492 14 E N 1.992 122.202 120.200 0.016 0.000 2.598 14 E HA 0.055 4.404 4.350 -0.003 0.000 0.273 14 E C 1.305 177.916 176.600 0.020 0.000 1.029 14 E CA 0.256 56.672 56.400 0.026 0.000 0.985 14 E CB -0.236 29.478 29.700 0.023 0.000 0.988 14 E HN 0.809 nan 8.360 nan 0.000 0.460 15 G N 1.542 110.367 108.800 0.042 0.000 2.435 15 G HA2 -0.411 3.548 3.960 -0.003 0.000 0.245 15 G HA3 -0.411 3.548 3.960 -0.003 0.000 0.245 15 G C 0.631 175.534 174.900 0.005 0.000 1.073 15 G CA 0.809 45.930 45.100 0.035 0.000 0.638 15 G HN 1.174 nan 8.290 nan 0.000 0.521 16 A N 0.136 122.951 122.820 -0.009 0.000 2.275 16 A HA 0.675 4.993 4.320 -0.003 0.000 0.276 16 A C 1.085 178.638 177.584 -0.052 0.000 1.232 16 A CA 1.433 53.453 52.037 -0.028 0.000 0.814 16 A CB -0.020 18.965 19.000 -0.026 0.000 1.145 16 A HN 2.124 nan 8.150 nan 0.000 0.508 17 S N -1.603 114.058 115.700 -0.065 0.000 2.532 17 S HA 0.687 5.156 4.470 -0.003 0.000 0.301 17 S C -0.868 173.675 174.600 -0.095 0.000 1.083 17 S CA -0.612 57.531 58.200 -0.094 0.000 1.025 17 S CB 1.287 64.432 63.200 -0.091 0.000 1.056 17 S HN 1.256 nan 8.310 nan 0.000 0.494 18 L N 1.151 122.300 121.223 -0.122 0.000 2.354 18 L HA 0.659 4.997 4.340 -0.003 0.000 0.264 18 L C -1.009 175.774 176.870 -0.145 0.000 1.008 18 L CA -0.325 54.441 54.840 -0.122 0.000 0.819 18 L CB 2.067 44.049 42.059 -0.127 0.000 1.339 18 L HN 0.977 nan 8.230 nan 0.000 0.420 19 Q N 4.162 123.879 119.800 -0.140 0.000 2.350 19 Q HA 0.372 4.710 4.340 -0.003 0.000 0.255 19 Q C -2.015 173.910 176.000 -0.126 0.000 0.951 19 Q CA -0.714 54.999 55.803 -0.150 0.000 0.751 19 Q CB 1.359 30.014 28.738 -0.138 0.000 1.296 19 Q HN 0.544 nan 8.270 nan 0.000 0.453 20 L N 3.943 125.063 121.223 -0.171 0.000 2.281 20 L HA 0.457 4.795 4.340 -0.003 0.000 0.285 20 L C 0.467 177.459 176.870 0.203 0.000 1.074 20 L CA 0.207 55.024 54.840 -0.040 0.000 0.817 20 L CB 0.752 42.710 42.059 -0.168 0.000 1.168 20 L HN 0.530 nan 8.230 nan 0.000 0.434 21 R N 2.174 122.852 120.500 0.296 0.000 2.308 21 R HA 0.415 4.754 4.340 -0.003 0.000 0.305 21 R C -0.655 175.933 176.300 0.479 0.000 1.053 21 R CA -0.271 56.176 56.100 0.578 0.000 0.957 21 R CB 1.297 31.801 30.300 0.339 0.000 1.022 21 R HN 0.587 nan 8.270 nan 0.000 0.461 22 c N 3.622 122.433 118.600 0.352 0.000 2.516 22 c HA 0.399 4.967 4.570 -0.003 0.000 0.338 22 c C -1.104 172.982 174.090 -0.008 0.000 1.132 22 c CA -0.735 55.710 56.329 0.193 0.000 1.310 22 c CB 0.824 43.501 42.510 0.279 0.000 1.898 22 c HN 0.807 nan 8.230 nan 0.000 0.452 23 K N 4.578 124.982 120.400 0.008 0.000 2.345 23 K HA 0.552 4.871 4.320 -0.003 0.000 0.255 23 K C -0.931 175.661 176.600 -0.014 0.000 0.934 23 K CA -0.424 55.806 56.287 -0.096 0.000 0.801 23 K CB 1.973 34.410 32.500 -0.105 0.000 1.137 23 K HN 0.731 nan 8.250 nan 0.000 0.424 24 Y N -0.961 119.364 120.300 0.042 0.000 2.564 24 Y HA 0.511 5.060 4.550 -0.003 0.000 0.347 24 Y C 1.086 177.017 175.900 0.053 0.000 1.284 24 Y CA -0.871 57.258 58.100 0.049 0.000 1.449 24 Y CB 0.506 39.000 38.460 0.057 0.000 1.606 24 Y HN 0.485 nan 8.280 nan 0.000 0.594 25 S N -2.964 113.009 115.700 0.455 0.000 2.612 25 S HA -0.009 4.460 4.470 -0.003 0.000 0.278 25 S C 1.215 175.990 174.600 0.292 0.000 1.082 25 S CA -0.349 58.013 58.200 0.270 0.000 1.185 25 S CB -0.701 62.571 63.200 0.120 0.000 1.077 25 S HN 0.663 nan 8.310 nan 0.000 0.585 26 Y N 4.007 124.428 120.300 0.203 0.000 2.298 26 Y HA -0.083 4.465 4.550 -0.004 0.000 0.287 26 Y C 1.408 177.373 175.900 0.109 0.000 1.164 26 Y CA 1.539 59.688 58.100 0.081 0.000 1.229 26 Y CB -0.604 37.834 38.460 -0.035 0.000 0.977 26 Y HN 0.470 nan 8.280 nan 0.000 0.538 27 S N -1.470 114.510 115.700 0.467 0.000 3.230 27 S HA -0.182 4.287 4.470 -0.003 0.000 0.309 27 S C 0.379 175.158 174.600 0.299 0.000 0.859 27 S CA 0.452 58.916 58.200 0.440 0.000 1.323 27 S CB -1.826 61.568 63.200 0.323 0.000 0.875 27 S HN 0.738 nan 8.310 nan 0.000 0.469 28 A N 1.396 124.383 122.820 0.278 0.000 1.770 28 A HA 0.702 5.020 4.320 -0.003 0.000 0.169 28 A C 0.791 178.415 177.584 0.066 0.000 1.750 28 A CA 0.286 52.450 52.037 0.212 0.000 1.687 28 A CB -0.141 19.083 19.000 0.373 0.000 1.516 28 A HN 1.475 nan 8.150 nan 0.000 0.956 29 T N 0.195 114.700 114.554 -0.081 0.000 3.466 29 T HA 0.574 4.923 4.350 -0.003 0.000 0.297 29 T C -2.919 171.579 174.700 -0.335 0.000 1.640 29 T CA -1.281 60.717 62.100 -0.169 0.000 1.631 29 T CB 0.078 68.855 68.868 -0.152 0.000 0.928 29 T HN 0.169 nan 8.240 nan 0.000 0.688 30 P HA 0.017 nan 4.420 nan 0.000 0.261 30 P C -1.053 175.962 177.300 -0.474 0.000 1.183 30 P CA -0.099 62.649 63.100 -0.586 0.000 0.761 30 P CB 0.141 31.276 31.700 -0.942 0.000 0.785 31 Y N 4.363 124.359 120.300 -0.507 0.000 2.854 31 Y HA 0.344 4.892 4.550 -0.003 0.000 0.330 31 Y C -0.512 175.043 175.900 -0.576 0.000 1.037 31 Y CA -1.166 56.656 58.100 -0.463 0.000 1.263 31 Y CB 0.381 38.695 38.460 -0.243 0.000 1.120 31 Y HN 0.193 nan 8.280 nan 0.000 0.532 32 L N 5.773 126.645 121.223 -0.586 0.000 2.326 32 L HA 0.420 4.758 4.340 -0.003 0.000 0.278 32 L C -0.983 175.511 176.870 -0.626 0.000 1.092 32 L CA -0.263 54.148 54.840 -0.715 0.000 0.810 32 L CB 0.740 41.951 42.059 -1.414 0.000 1.153 32 L HN 0.444 nan 8.230 nan 0.000 0.439 33 F N 0.112 120.032 119.950 -0.050 0.000 2.620 33 F HA 0.520 5.045 4.527 -0.003 0.000 0.320 33 F C -0.718 175.241 175.800 0.264 0.000 1.069 33 F CA -0.863 57.267 58.000 0.217 0.000 0.953 33 F CB 1.500 40.647 39.000 0.245 0.000 1.322 33 F HN 0.285 nan 8.300 nan 0.000 0.479 34 W N 0.863 122.520 121.300 0.596 0.000 2.785 34 W HA 0.640 5.299 4.660 -0.002 0.000 0.333 34 W C -1.636 175.070 176.519 0.312 0.000 1.062 34 W CA -0.608 56.990 57.345 0.422 0.000 1.233 34 W CB 1.690 31.262 29.460 0.188 0.000 1.413 34 W HN 0.313 nan 8.180 nan 0.000 0.489 35 Y N 2.290 122.865 120.300 0.458 0.000 2.477 35 Y HA 0.617 5.165 4.550 -0.003 0.000 0.347 35 Y C -0.546 175.436 175.900 0.137 0.000 0.981 35 Y CA -1.211 57.045 58.100 0.260 0.000 1.033 35 Y CB 2.220 40.800 38.460 0.201 0.000 1.245 35 Y HN 0.086 nan 8.280 nan 0.000 0.455 36 V N 4.344 124.252 119.914 -0.010 0.000 2.555 36 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 36 V C -1.290 174.540 176.094 -0.440 0.000 1.038 36 V CA -0.371 61.659 62.300 -0.450 0.000 0.887 36 V CB 1.784 33.213 31.823 -0.656 0.000 0.991 36 V HN 0.863 nan 8.190 nan 0.000 0.434 37 Q N 5.463 124.940 119.800 -0.539 0.000 2.320 37 Q HA 0.449 4.787 4.340 -0.003 0.000 0.268 37 Q C -1.970 173.792 176.000 -0.397 0.000 1.023 37 Q CA -0.594 55.020 55.803 -0.314 0.000 0.744 37 Q CB 1.440 30.165 28.738 -0.021 0.000 1.246 37 Q HN 0.796 nan 8.270 nan 0.000 0.462 38 Y N 3.337 123.595 120.300 -0.068 0.000 2.301 38 Y HA 0.374 4.923 4.550 -0.002 0.000 0.325 38 Y C -1.805 174.081 175.900 -0.023 0.000 1.203 38 Y CA -2.170 55.899 58.100 -0.051 0.000 1.255 38 Y CB 0.153 38.597 38.460 -0.027 0.000 1.232 38 Y HN 0.598 nan 8.280 nan 0.000 0.501 39 P HA -0.182 nan 4.420 nan 0.000 0.269 39 P C 0.176 177.520 177.300 0.073 0.000 1.185 39 P CA 0.715 63.861 63.100 0.077 0.000 0.769 39 P CB 0.301 32.041 31.700 0.068 0.000 0.809 40 R N -0.729 119.799 120.500 0.047 0.000 3.932 40 R HA -0.300 4.038 4.340 -0.003 0.000 0.318 40 R C -0.363 175.962 176.300 0.042 0.000 1.219 40 R CA 1.324 57.446 56.100 0.037 0.000 0.889 40 R CB -1.223 29.096 30.300 0.032 0.000 1.309 40 R HN 0.602 nan 8.270 nan 0.000 0.537 41 Q N -1.968 117.865 119.800 0.055 0.000 2.668 41 Q HA 0.618 4.956 4.340 -0.003 0.000 0.298 41 Q C -0.199 175.823 176.000 0.037 0.000 1.071 41 Q CA -0.581 55.258 55.803 0.061 0.000 0.789 41 Q CB 2.100 30.907 28.738 0.116 0.000 1.497 41 Q HN 0.258 nan 8.270 nan 0.000 0.460 42 G N 0.905 109.729 108.800 0.039 0.000 2.388 42 G HA2 0.555 4.514 3.960 -0.003 0.000 0.330 42 G HA3 0.555 4.514 3.960 -0.003 0.000 0.330 42 G C -2.638 172.280 174.900 0.030 0.000 1.142 42 G CA -1.288 43.818 45.100 0.011 0.000 0.908 42 G HN 0.231 nan 8.290 nan 0.000 0.473 43 P HA 0.003 nan 4.420 nan 0.000 0.264 43 P C -0.422 177.008 177.300 0.218 0.000 1.173 43 P CA 0.619 63.761 63.100 0.070 0.000 0.761 43 P CB 0.392 32.039 31.700 -0.089 0.000 0.794 44 Q N 1.272 121.181 119.800 0.181 0.000 2.377 44 Q HA 0.482 4.820 4.340 -0.003 0.000 0.271 44 Q C -0.773 175.079 176.000 -0.246 0.000 1.077 44 Q CA -1.366 54.483 55.803 0.077 0.000 0.820 44 Q CB 1.621 30.405 28.738 0.077 0.000 1.347 44 Q HN 0.247 nan 8.270 nan 0.000 0.444 45 L N 2.713 123.688 121.223 -0.414 0.000 2.534 45 L HA -0.077 4.261 4.340 -0.003 0.000 0.271 45 L C 0.023 176.711 176.870 -0.304 0.000 1.178 45 L CA 0.496 54.911 54.840 -0.709 0.000 0.907 45 L CB 0.191 42.083 42.059 -0.278 0.000 1.164 45 L HN 0.751 nan 8.230 nan 0.000 0.482 46 L N 6.023 127.095 121.223 -0.252 0.000 2.286 46 L HA 0.321 4.660 4.340 -0.003 0.000 0.203 46 L C -0.345 176.536 176.870 0.018 0.000 1.068 46 L CA 0.803 55.600 54.840 -0.072 0.000 0.811 46 L CB -0.125 41.913 42.059 -0.036 0.000 0.989 46 L HN 0.731 nan 8.230 nan 0.000 0.467 47 L N -1.591 119.701 121.223 0.114 0.000 2.845 47 L HA 0.408 4.747 4.340 -0.003 0.000 0.256 47 L C -1.256 175.798 176.870 0.308 0.000 0.968 47 L CA -1.212 53.736 54.840 0.180 0.000 0.944 47 L CB 1.012 43.162 42.059 0.152 0.000 1.494 47 L HN 0.182 nan 8.230 nan 0.000 0.419 48 K N 0.393 120.927 120.400 0.222 0.000 2.477 48 K HA 0.741 5.060 4.320 -0.003 0.000 0.255 48 K C -1.959 174.613 176.600 -0.047 0.000 0.952 48 K CA -0.868 55.492 56.287 0.122 0.000 0.826 48 K CB 2.624 35.159 32.500 0.057 0.000 1.331 48 K HN 0.687 nan 8.250 nan 0.000 0.437 49 Y N 2.735 122.873 120.300 -0.269 0.000 2.328 49 Y HA 0.288 4.836 4.550 -0.003 0.000 0.336 49 Y C -0.565 175.087 175.900 -0.413 0.000 0.960 49 Y CA -0.705 57.150 58.100 -0.408 0.000 1.134 49 Y CB 0.670 38.891 38.460 -0.399 0.000 1.166 49 Y HN 0.685 nan 8.280 nan 0.000 0.464 50 Y N 2.164 122.138 120.300 -0.543 0.000 2.280 50 Y HA 0.355 4.904 4.550 -0.003 0.000 0.267 50 Y C 0.848 176.402 175.900 -0.576 0.000 1.070 50 Y CA 0.048 57.813 58.100 -0.559 0.000 1.079 50 Y CB -0.491 37.685 38.460 -0.474 0.000 1.026 50 Y HN 0.446 nan 8.280 nan 0.000 0.479 51 S N -0.657 114.766 115.700 -0.461 0.000 2.305 51 S HA 0.525 4.993 4.470 -0.003 0.000 0.208 51 S C -0.377 174.113 174.600 -0.183 0.000 0.797 51 S CA -0.005 58.054 58.200 -0.235 0.000 1.007 51 S CB 0.090 63.232 63.200 -0.096 0.000 1.334 51 S HN 0.964 nan 8.310 nan 0.000 0.380 52 G N 2.692 111.359 108.800 -0.222 0.000 3.178 52 G HA2 0.198 4.156 3.960 -0.003 0.000 0.134 52 G HA3 0.198 4.156 3.960 -0.003 0.000 0.134 52 G C -1.206 173.718 174.900 0.041 0.000 1.143 52 G CA -0.146 44.919 45.100 -0.058 0.000 1.487 52 G HN 0.533 nan 8.290 nan 0.000 0.711 53 D N 2.969 123.357 120.400 -0.020 0.000 2.352 53 D HA 0.370 5.008 4.640 -0.003 0.000 0.245 53 D C -0.631 175.831 176.300 0.270 0.000 1.224 53 D CA -1.984 52.072 54.000 0.094 0.000 0.879 53 D CB 1.673 42.498 40.800 0.042 0.000 1.057 53 D HN 0.027 nan 8.370 nan 0.000 0.491 54 P HA -0.153 nan 4.420 nan 0.000 0.219 54 P C 0.525 178.114 177.300 0.483 0.000 1.144 54 P CA 0.695 64.174 63.100 0.632 0.000 0.806 54 P CB -0.098 31.822 31.700 0.367 0.000 0.771 55 V N -1.818 118.274 119.914 0.296 0.000 2.320 55 V HA 0.312 4.431 4.120 -0.003 0.000 0.265 55 V C 0.118 176.318 176.094 0.176 0.000 1.048 55 V CA -1.110 61.312 62.300 0.204 0.000 0.865 55 V CB 0.738 32.632 31.823 0.117 0.000 1.043 55 V HN -0.294 nan 8.190 nan 0.000 0.474 56 V N 5.565 125.608 119.914 0.215 0.000 2.479 56 V HA 0.145 4.264 4.120 -0.003 0.000 0.281 56 V C 0.754 176.894 176.094 0.076 0.000 1.031 56 V CA 0.175 62.565 62.300 0.150 0.000 1.038 56 V CB 1.098 33.075 31.823 0.256 0.000 0.981 56 V HN 1.058 nan 8.190 nan 0.000 0.478 57 Q N 4.508 124.337 119.800 0.048 0.000 2.472 57 Q HA 0.348 4.686 4.340 -0.003 0.000 0.227 57 Q C 0.663 176.699 176.000 0.061 0.000 1.156 57 Q CA -0.181 55.650 55.803 0.046 0.000 0.924 57 Q CB 0.487 29.247 28.738 0.037 0.000 1.354 57 Q HN 0.920 nan 8.270 nan 0.000 0.525 58 G N 1.858 110.705 108.800 0.078 0.000 2.481 58 G HA2 0.349 4.307 3.960 -0.003 0.000 0.251 58 G HA3 0.349 4.307 3.960 -0.003 0.000 0.251 58 G C -0.541 174.429 174.900 0.116 0.000 1.492 58 G CA -0.312 44.853 45.100 0.108 0.000 1.060 58 G HN 0.472 nan 8.290 nan 0.000 0.553 59 V N -0.484 119.526 119.914 0.160 0.000 3.040 59 V HA 0.478 4.597 4.120 -0.003 0.000 0.312 59 V C 0.448 176.676 176.094 0.222 0.000 1.115 59 V CA 0.099 62.488 62.300 0.147 0.000 0.998 59 V CB 1.706 33.603 31.823 0.123 0.000 1.042 59 V HN 1.022 nan 8.190 nan 0.000 0.433 60 N N 1.620 120.399 118.700 0.132 0.000 2.776 60 N HA -0.145 4.594 4.740 -0.003 0.000 0.250 60 N C 0.631 176.076 175.510 -0.107 0.000 1.112 60 N CA 1.705 54.809 53.050 0.089 0.000 0.733 60 N CB -1.097 37.540 38.487 0.251 0.000 1.097 60 N HN 2.087 nan 8.380 nan 0.000 0.558 61 G N -1.669 107.070 108.800 -0.103 0.000 2.225 61 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.264 61 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.264 61 G C -0.141 174.544 174.900 -0.359 0.000 1.060 61 G CA 0.297 45.257 45.100 -0.234 0.000 0.833 61 G HN 0.402 nan 8.290 nan 0.000 0.498 62 F N -0.149 119.746 119.950 -0.093 0.000 2.507 62 F HA 0.782 5.307 4.527 -0.002 0.000 0.327 62 F C 0.427 176.155 175.800 -0.120 0.000 1.068 62 F CA -0.861 57.061 58.000 -0.131 0.000 0.965 62 F CB 2.101 41.029 39.000 -0.120 0.000 1.192 62 F HN 0.206 nan 8.300 nan 0.000 0.476 63 E N 1.253 121.496 120.200 0.073 0.000 2.375 63 E HA 0.744 5.092 4.350 -0.003 0.000 0.280 63 E C -2.031 174.497 176.600 -0.120 0.000 0.972 63 E CA -0.834 55.557 56.400 -0.015 0.000 0.782 63 E CB 2.068 31.755 29.700 -0.021 0.000 1.229 63 E HN 0.723 nan 8.360 nan 0.000 0.439 64 A N 3.208 125.943 122.820 -0.142 0.000 2.449 64 A HA 0.522 4.840 4.320 -0.003 0.000 0.302 64 A C -1.206 176.313 177.584 -0.108 0.000 1.048 64 A CA -0.640 51.211 52.037 -0.310 0.000 0.708 64 A CB 1.746 20.297 19.000 -0.749 0.000 1.274 64 A HN 0.620 nan 8.150 nan 0.000 0.410 65 E N 1.726 121.909 120.200 -0.029 0.000 2.151 65 E HA 0.483 4.832 4.350 -0.003 0.000 0.275 65 E C -1.723 175.087 176.600 0.350 0.000 0.936 65 E CA -0.520 55.983 56.400 0.172 0.000 0.777 65 E CB 0.914 30.686 29.700 0.120 0.000 1.108 65 E HN 0.514 nan 8.360 nan 0.000 0.401 66 F N 4.213 124.335 119.950 0.286 0.000 2.335 66 F HA 0.338 4.863 4.527 -0.003 0.000 0.365 66 F C -1.013 174.826 175.800 0.065 0.000 1.122 66 F CA -0.623 57.477 58.000 0.168 0.000 1.151 66 F CB 0.929 39.640 39.000 -0.482 0.000 1.282 66 F HN 0.175 nan 8.300 nan 0.000 0.513 67 S N 7.025 122.485 115.700 -0.400 0.000 2.488 67 S HA 0.134 4.603 4.470 -0.003 0.000 0.310 67 S C 1.310 175.540 174.600 -0.617 0.000 1.093 67 S CA -0.713 57.224 58.200 -0.439 0.000 1.129 67 S CB 0.840 63.945 63.200 -0.158 0.000 0.989 67 S HN 0.842 nan 8.310 nan 0.000 0.479 68 K N 2.368 122.236 120.400 -0.887 0.000 2.160 68 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 68 K C 1.683 178.149 176.600 -0.224 0.000 1.047 68 K CA 1.543 57.536 56.287 -0.490 0.000 0.930 68 K CB -0.099 32.255 32.500 -0.243 0.000 0.720 68 K HN 0.494 nan 8.250 nan 0.000 0.450 69 S N 1.562 117.141 115.700 -0.202 0.000 2.426 69 S HA -0.130 4.339 4.470 -0.003 0.000 0.220 69 S C 1.355 175.885 174.600 -0.117 0.000 1.040 69 S CA 1.517 59.648 58.200 -0.116 0.000 1.094 69 S CB -0.466 62.682 63.200 -0.088 0.000 1.072 69 S HN 0.464 nan 8.310 nan 0.000 0.415 70 N N 1.861 120.487 118.700 -0.122 0.000 2.521 70 N HA 0.009 4.747 4.740 -0.003 0.000 0.188 70 N C 0.093 175.485 175.510 -0.196 0.000 1.146 70 N CA 0.798 53.784 53.050 -0.106 0.000 0.893 70 N CB -0.273 38.190 38.487 -0.040 0.000 0.975 70 N HN 0.556 nan 8.380 nan 0.000 0.451 71 S N -0.455 115.072 115.700 -0.288 0.000 3.447 71 S HA -0.190 4.279 4.470 -0.003 0.000 0.371 71 S C 0.152 174.333 174.600 -0.699 0.000 0.951 71 S CA 0.388 58.248 58.200 -0.566 0.000 1.269 71 S CB -2.363 60.514 63.200 -0.538 0.000 0.919 71 S HN 0.489 nan 8.310 nan 0.000 0.516 72 S N -0.308 115.164 115.700 -0.380 0.000 2.627 72 S HA 0.843 5.312 4.470 -0.003 0.000 0.283 72 S C -0.984 173.655 174.600 0.066 0.000 1.127 72 S CA -1.007 57.029 58.200 -0.274 0.000 0.863 72 S CB 1.763 64.691 63.200 -0.454 0.000 1.121 72 S HN 1.118 nan 8.310 nan 0.000 0.479 73 F N 2.417 122.314 119.950 -0.088 0.000 2.646 73 F HA 0.376 4.902 4.527 -0.002 0.000 0.336 73 F C -0.147 175.844 175.800 0.319 0.000 1.437 73 F CA -0.632 57.484 58.000 0.194 0.000 1.142 73 F CB 0.060 39.245 39.000 0.307 0.000 1.530 73 F HN 0.714 nan 8.300 nan 0.000 0.591 74 H N 2.267 121.469 119.070 0.220 0.000 2.790 74 H HA 0.263 4.818 4.556 -0.002 0.000 0.358 74 H C -0.476 174.765 175.328 -0.144 0.000 1.103 74 H CA 0.118 56.235 56.048 0.114 0.000 1.426 74 H CB 1.871 31.657 29.762 0.039 0.000 1.424 74 H HN 0.419 nan 8.280 nan 0.000 0.599 75 L N 3.585 124.682 121.223 -0.209 0.000 2.322 75 L HA 0.401 4.740 4.340 -0.003 0.000 0.281 75 L C -0.253 176.398 176.870 -0.366 0.000 1.014 75 L CA -0.442 54.007 54.840 -0.651 0.000 0.815 75 L CB 0.876 41.942 42.059 -1.655 0.000 1.247 75 L HN 0.792 nan 8.230 nan 0.000 0.421 76 R N 3.370 123.726 120.500 -0.241 0.000 2.668 76 R HA 0.703 5.042 4.340 -0.003 0.000 0.272 76 R C -1.579 174.636 176.300 -0.141 0.000 1.019 76 R CA -1.059 54.942 56.100 -0.165 0.000 0.894 76 R CB 1.802 32.023 30.300 -0.132 0.000 1.228 76 R HN 0.528 nan 8.270 nan 0.000 0.460 77 K N 1.145 121.420 120.400 -0.207 0.000 2.426 77 K HA 0.571 4.889 4.320 -0.003 0.000 0.251 77 K C 0.076 176.515 176.600 -0.268 0.000 0.941 77 K CA -0.333 55.742 56.287 -0.354 0.000 0.808 77 K CB 2.217 34.294 32.500 -0.706 0.000 1.265 77 K HN 0.708 nan 8.250 nan 0.000 0.432 78 A N 1.820 124.485 122.820 -0.259 0.000 1.824 78 A HA -0.035 4.283 4.320 -0.003 0.000 0.215 78 A C 0.717 178.201 177.584 -0.166 0.000 1.209 78 A CA 1.391 53.322 52.037 -0.177 0.000 0.614 78 A CB -0.551 18.358 19.000 -0.151 0.000 0.852 78 A HN 0.536 nan 8.150 nan 0.000 0.447 79 S N -0.718 114.865 115.700 -0.194 0.000 2.437 79 S HA 0.464 4.932 4.470 -0.003 0.000 0.305 79 S C -0.585 173.912 174.600 -0.172 0.000 1.109 79 S CA -0.647 57.484 58.200 -0.116 0.000 1.099 79 S CB 1.108 64.311 63.200 0.006 0.000 1.004 79 S HN 0.329 nan 8.310 nan 0.000 0.475 80 V N 7.530 127.401 119.914 -0.071 0.000 2.287 80 V HA 0.155 4.273 4.120 -0.003 0.000 0.246 80 V C 0.566 176.720 176.094 0.101 0.000 1.165 80 V CA -0.225 62.048 62.300 -0.045 0.000 1.088 80 V CB -1.370 30.439 31.823 -0.025 0.000 1.242 80 V HN 0.864 nan 8.190 nan 0.000 0.497 81 H N 3.243 122.287 119.070 -0.042 0.000 2.790 81 H HA 0.110 4.664 4.556 -0.002 0.000 0.358 81 H C 1.286 176.632 175.328 0.030 0.000 1.103 81 H CA -0.371 55.671 56.048 -0.009 0.000 1.426 81 H CB 1.226 30.983 29.762 -0.009 0.000 1.424 81 H HN 0.410 nan 8.280 nan 0.000 0.599 82 R N 1.645 122.226 120.500 0.134 0.000 2.328 82 R HA -0.097 4.242 4.340 -0.003 0.000 0.207 82 R C 1.039 177.409 176.300 0.118 0.000 1.056 82 R CA 0.981 57.140 56.100 0.098 0.000 1.016 82 R CB 0.059 30.388 30.300 0.050 0.000 0.872 82 R HN 0.608 nan 8.270 nan 0.000 0.471 83 S N -0.756 115.032 115.700 0.146 0.000 2.743 83 S HA 0.063 4.531 4.470 -0.003 0.000 0.230 83 S C -0.174 174.560 174.600 0.224 0.000 0.950 83 S CA -0.203 58.078 58.200 0.135 0.000 0.976 83 S CB 0.385 63.648 63.200 0.106 0.000 0.779 83 S HN 0.191 nan 8.310 nan 0.000 0.487 84 D N 1.061 121.621 120.400 0.267 0.000 2.535 84 D HA 0.177 4.816 4.640 -0.003 0.000 0.229 84 D C -0.538 175.973 176.300 0.352 0.000 1.238 84 D CA -0.097 54.138 54.000 0.391 0.000 0.824 84 D CB 0.660 41.683 40.800 0.371 0.000 1.045 84 D HN 0.245 nan 8.370 nan 0.000 0.500 85 S N 1.146 116.998 115.700 0.254 0.000 3.455 85 S HA 0.542 5.011 4.470 -0.003 0.000 0.288 85 S C 0.279 174.981 174.600 0.170 0.000 1.231 85 S CA -0.286 58.027 58.200 0.187 0.000 1.031 85 S CB 0.091 63.369 63.200 0.130 0.000 1.570 85 S HN 0.353 nan 8.310 nan 0.000 0.519 86 A N 2.027 124.917 122.820 0.117 0.000 2.557 86 A HA 0.761 5.079 4.320 -0.003 0.000 0.292 86 A C -0.461 176.980 177.584 -0.238 0.000 1.139 86 A CA -0.920 51.056 52.037 -0.101 0.000 0.665 86 A CB 0.539 19.343 19.000 -0.327 0.000 1.285 86 A HN 0.708 nan 8.150 nan 0.000 0.433 87 V N -1.593 118.093 119.914 -0.380 0.000 2.607 87 V HA 0.740 4.858 4.120 -0.003 0.000 0.289 87 V C -0.911 174.722 176.094 -0.768 0.000 1.053 87 V CA -0.417 61.625 62.300 -0.430 0.000 0.996 87 V CB 0.412 31.987 31.823 -0.413 0.000 0.995 87 V HN 0.670 nan 8.190 nan 0.000 0.476 88 Y N 3.261 123.309 120.300 -0.419 0.000 2.364 88 Y HA 0.765 5.313 4.550 -0.003 0.000 0.340 88 Y C -0.516 175.193 175.900 -0.319 0.000 0.975 88 Y CA -0.621 57.351 58.100 -0.214 0.000 1.089 88 Y CB 2.057 40.528 38.460 0.019 0.000 1.192 88 Y HN 0.625 nan 8.280 nan 0.000 0.454 89 F N 2.007 122.126 119.950 0.281 0.000 2.507 89 F HA 0.532 5.058 4.527 -0.003 0.000 0.325 89 F C -0.238 175.561 175.800 -0.001 0.000 1.116 89 F CA -1.114 56.947 58.000 0.101 0.000 0.930 89 F CB 1.344 40.263 39.000 -0.136 0.000 1.146 89 F HN 0.451 nan 8.300 nan 0.000 0.447 90 c N 3.257 121.766 118.600 -0.151 0.000 2.376 90 c HA 0.987 5.555 4.570 -0.003 0.000 0.335 90 c C -0.261 173.782 174.090 -0.079 0.000 1.229 90 c CA 0.004 55.940 56.329 -0.655 0.000 1.867 90 c CB -0.221 41.614 42.510 -1.124 0.000 2.319 90 c HN 1.054 nan 8.230 nan 0.000 0.515 91 A N 3.597 126.399 122.820 -0.030 0.000 2.568 91 A HA 0.865 5.183 4.320 -0.003 0.000 0.291 91 A C -0.914 176.663 177.584 -0.012 0.000 1.159 91 A CA 0.087 52.092 52.037 -0.053 0.000 0.679 91 A CB 1.038 19.871 19.000 -0.279 0.000 1.285 91 A HN 2.078 nan 8.150 nan 0.000 0.428 92 V N -1.947 117.905 119.914 -0.104 0.000 2.823 92 V HA 0.864 4.982 4.120 -0.003 0.000 0.312 92 V C 0.085 176.104 176.094 -0.124 0.000 1.072 92 V CA -0.366 61.910 62.300 -0.040 0.000 0.937 92 V CB 1.327 33.117 31.823 -0.056 0.000 1.013 92 V HN 1.304 nan 8.190 nan 0.000 0.430 93 S N 1.841 117.548 115.700 0.011 0.000 2.580 93 S HA 0.715 5.184 4.470 -0.003 0.000 0.274 93 S C 0.487 175.005 174.600 -0.137 0.000 1.329 93 S CA 0.398 58.541 58.200 -0.096 0.000 1.036 93 S CB 0.679 63.941 63.200 0.103 0.000 0.919 93 S HN 1.590 nan 8.310 nan 0.000 0.515 94 G N 1.970 110.628 108.800 -0.237 0.000 2.642 94 G HA2 0.457 4.415 3.960 -0.003 0.000 0.291 94 G HA3 0.457 4.415 3.960 -0.003 0.000 0.291 94 G C 0.446 175.218 174.900 -0.212 0.000 1.345 94 G CA -0.494 44.417 45.100 -0.315 0.000 1.043 94 G HN 0.769 nan 8.290 nan 0.000 0.528 95 F N -1.049 118.910 119.950 0.015 0.000 2.234 95 F HA 0.225 4.752 4.527 0.000 0.000 0.299 95 F C 2.097 177.896 175.800 -0.002 0.000 1.087 95 F CA 0.722 58.732 58.000 0.016 0.000 1.340 95 F CB -0.595 38.423 39.000 0.030 0.000 1.031 95 F HN 0.275 nan 8.300 nan 0.000 0.500 96 A N -0.355 122.511 122.820 0.077 0.000 2.415 96 A HA 0.417 4.736 4.320 -0.003 0.000 0.248 96 A C 1.350 178.906 177.584 -0.047 0.000 1.299 96 A CA 0.463 52.565 52.037 0.109 0.000 0.899 96 A CB -0.967 18.121 19.000 0.147 0.000 0.997 96 A HN 0.499 nan 8.150 nan 0.000 0.506 97 S N -2.355 113.292 115.700 -0.089 0.000 3.748 97 S HA -0.135 4.333 4.470 -0.003 0.000 0.329 97 S C 0.216 174.689 174.600 -0.213 0.000 1.104 97 S CA 0.688 58.825 58.200 -0.104 0.000 0.954 97 S CB -1.927 61.251 63.200 -0.037 0.000 0.910 97 S HN 2.011 nan 8.310 nan 0.000 0.494 98 A N 1.098 123.736 122.820 -0.303 0.000 2.324 98 A HA 0.760 5.079 4.320 -0.003 0.000 0.330 98 A C 0.080 177.377 177.584 -0.480 0.000 1.165 98 A CA -0.619 51.198 52.037 -0.367 0.000 0.813 98 A CB 0.825 19.613 19.000 -0.353 0.000 1.197 98 A HN 0.582 nan 8.150 nan 0.000 0.484 99 L N 1.427 122.272 121.223 -0.630 0.000 2.326 99 L HA 0.376 4.714 4.340 -0.003 0.000 0.278 99 L C 0.012 176.334 176.870 -0.912 0.000 1.092 99 L CA -0.103 54.197 54.840 -0.900 0.000 0.810 99 L CB 1.491 42.723 42.059 -1.379 0.000 1.153 99 L HN 0.696 nan 8.230 nan 0.000 0.439 100 T N 3.195 117.316 114.554 -0.723 0.000 2.874 100 T HA 0.430 4.778 4.350 -0.003 0.000 0.321 100 T C -0.321 174.112 174.700 -0.446 0.000 1.075 100 T CA -0.385 61.422 62.100 -0.487 0.000 0.966 100 T CB -0.006 68.709 68.868 -0.255 0.000 1.001 100 T HN 0.056 nan 8.240 nan 0.000 0.476 101 F N 1.804 121.636 119.950 -0.198 0.000 2.389 101 F HA 0.554 5.080 4.527 -0.002 0.000 0.337 101 F C 1.420 177.194 175.800 -0.044 0.000 1.112 101 F CA -0.547 57.357 58.000 -0.160 0.000 1.192 101 F CB 0.446 39.260 39.000 -0.311 0.000 1.185 101 F HN 0.570 nan 8.300 nan 0.000 0.552 102 G N 0.597 109.553 108.800 0.260 0.000 2.588 102 G HA2 0.258 4.217 3.960 -0.003 0.000 0.281 102 G HA3 0.258 4.217 3.960 -0.003 0.000 0.281 102 G C 0.763 175.825 174.900 0.270 0.000 1.236 102 G CA -0.431 44.785 45.100 0.193 0.000 0.969 102 G HN 0.637 nan 8.290 nan 0.000 0.504 103 S N -0.450 115.365 115.700 0.192 0.000 2.372 103 S HA 0.078 4.546 4.470 -0.003 0.000 0.227 103 S C 1.338 176.088 174.600 0.249 0.000 1.044 103 S CA 1.733 60.044 58.200 0.186 0.000 1.050 103 S CB -0.728 62.544 63.200 0.120 0.000 0.901 103 S HN 2.131 nan 8.310 nan 0.000 0.447 104 G N 0.371 109.271 108.800 0.168 0.000 3.225 104 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.686 104 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.686 104 G C -0.663 174.155 174.900 -0.137 0.000 1.105 104 G CA -0.584 44.414 45.100 -0.170 0.000 0.831 104 G HN 0.240 nan 8.290 nan 0.000 0.578 105 T N 2.780 117.263 114.554 -0.117 0.000 2.758 105 T HA 0.536 4.884 4.350 -0.003 0.000 0.285 105 T C 0.391 175.087 174.700 -0.006 0.000 0.981 105 T CA -0.513 61.587 62.100 -0.001 0.000 0.965 105 T CB 1.714 70.641 68.868 0.098 0.000 0.927 105 T HN 0.692 nan 8.240 nan 0.000 0.448 106 K N 3.230 123.626 120.400 -0.007 0.000 2.227 106 K HA 0.501 4.820 4.320 -0.003 0.000 0.280 106 K C -1.000 175.639 176.600 0.065 0.000 1.041 106 K CA -0.541 55.752 56.287 0.009 0.000 0.905 106 K CB 0.603 33.097 32.500 -0.010 0.000 1.068 106 K HN 0.338 nan 8.250 nan 0.000 0.470 107 V N 6.345 126.335 119.914 0.126 0.000 2.370 107 V HA 0.326 4.444 4.120 -0.003 0.000 0.283 107 V C -0.497 175.660 176.094 0.105 0.000 1.023 107 V CA -0.890 61.484 62.300 0.123 0.000 0.857 107 V CB 1.119 33.053 31.823 0.184 0.000 0.985 107 V HN 0.635 nan 8.190 nan 0.000 0.443 108 I N 5.843 126.454 120.570 0.068 0.000 2.359 108 I HA 0.318 4.487 4.170 -0.003 0.000 0.284 108 I C 0.027 176.177 176.117 0.054 0.000 1.018 108 I CA -0.142 61.194 61.300 0.060 0.000 1.173 108 I CB 1.578 39.602 38.000 0.041 0.000 1.326 108 I HN 0.291 nan 8.210 nan 0.000 0.462 109 V N 6.488 126.442 119.914 0.067 0.000 2.461 109 V HA 0.284 4.402 4.120 -0.003 0.000 0.275 109 V C 0.609 176.728 176.094 0.042 0.000 1.047 109 V CA -0.597 61.737 62.300 0.056 0.000 0.955 109 V CB 0.796 32.666 31.823 0.077 0.000 0.988 109 V HN 0.381 nan 8.190 nan 0.000 0.471 110 L N 0.000 121.240 121.223 0.029 0.000 2.949 110 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 110 L CA 0.000 54.852 54.840 0.021 0.000 0.813 110 L CB 0.000 42.067 42.059 0.013 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502