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 1p0z_1_E DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.562 176.600 -0.063 0.000 1.382 5 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 5 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 6 E N 0.906 121.078 120.200 -0.047 0.000 2.324 6 E HA 0.451 4.801 4.350 0.000 0.000 0.271 6 E C -0.145 176.432 176.600 -0.039 0.000 1.028 6 E CA 0.064 56.440 56.400 -0.039 0.000 0.890 6 E CB 0.863 30.548 29.700 -0.026 0.000 1.004 6 E HN 0.430 nan 8.360 nan 0.000 0.431 7 R N 1.942 122.415 120.500 -0.044 0.000 2.854 7 R HA 0.546 4.887 4.340 0.000 0.000 0.271 7 R C -0.708 175.553 176.300 -0.066 0.000 0.994 7 R CA -1.097 54.986 56.100 -0.028 0.000 0.945 7 R CB 1.378 31.666 30.300 -0.020 0.000 1.194 7 R HN 0.177 nan 8.270 nan 0.000 0.476 8 L N 2.887 124.087 121.223 -0.039 0.000 2.433 8 L HA 0.311 4.651 4.340 0.000 0.000 0.256 8 L C -0.847 175.987 176.870 -0.061 0.000 1.063 8 L CA -0.150 54.623 54.840 -0.113 0.000 0.922 8 L CB 0.082 42.150 42.059 0.014 0.000 1.238 8 L HN 0.639 nan 8.230 nan 0.000 0.466 9 H N 2.998 122.115 119.070 0.079 0.000 2.506 9 H HA -0.296 4.260 4.556 0.000 0.000 0.323 9 H C 0.804 176.152 175.328 0.033 0.000 1.076 9 H CA 1.305 57.386 56.048 0.056 0.000 1.108 9 H CB -1.395 28.382 29.762 0.024 0.000 1.569 9 H HN 0.789 nan 8.280 nan 0.000 0.399 10 Y N 1.391 121.692 120.300 0.001 0.000 2.081 10 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 10 Y C 2.317 178.200 175.900 -0.028 0.000 1.163 10 Y CA 2.578 60.670 58.100 -0.014 0.000 1.135 10 Y CB 0.034 38.478 38.460 -0.026 0.000 0.970 10 Y HN 0.458 nan 8.280 nan 0.000 0.498 11 Q N -0.889 118.855 119.800 -0.094 0.000 2.124 11 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 11 Q C 2.348 178.183 176.000 -0.276 0.000 0.977 11 Q CA 1.814 57.486 55.803 -0.218 0.000 0.850 11 Q CB -0.291 28.403 28.738 -0.075 0.000 0.901 11 Q HN 0.429 nan 8.270 nan 0.000 0.429 12 V N 0.387 120.164 119.914 -0.229 0.000 2.295 12 V HA -0.201 3.920 4.120 0.000 0.000 0.246 12 V C 2.265 178.107 176.094 -0.420 0.000 1.049 12 V CA 2.012 64.061 62.300 -0.418 0.000 1.024 12 V CB -1.125 30.482 31.823 -0.361 0.000 0.648 12 V HN 0.511 nan 8.190 nan 0.000 0.447 13 G N -1.007 107.636 108.800 -0.261 0.000 2.418 13 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 13 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 13 G C 1.493 176.247 174.900 -0.244 0.000 1.158 13 G CA 0.550 45.530 45.100 -0.200 0.000 0.771 13 G HN 0.451 nan 8.290 nan 0.000 0.545 14 Q N 0.084 119.662 119.800 -0.369 0.000 2.119 14 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 14 Q C 2.769 178.644 176.000 -0.209 0.000 0.972 14 Q CA 0.636 56.248 55.803 -0.318 0.000 0.847 14 Q CB -0.339 28.127 28.738 -0.453 0.000 0.903 14 Q HN 0.295 nan 8.270 nan 0.000 0.433 15 R N 0.332 120.693 120.500 -0.232 0.000 2.081 15 R HA -0.016 4.324 4.340 0.000 0.000 0.235 15 R C 2.083 178.336 176.300 -0.078 0.000 1.131 15 R CA 1.210 57.213 56.100 -0.161 0.000 0.960 15 R CB -0.615 29.553 30.300 -0.220 0.000 0.856 15 R HN 0.256 nan 8.270 nan 0.000 0.436 16 A N 1.029 123.794 122.820 -0.091 0.000 1.902 16 A HA -0.154 4.166 4.320 0.000 0.000 0.217 16 A C 2.163 179.731 177.584 -0.027 0.000 1.181 16 A CA 1.102 53.167 52.037 0.047 0.000 0.623 16 A CB -0.514 18.526 19.000 0.066 0.000 0.818 16 A HN 0.234 nan 8.150 nan 0.000 0.443 17 L N -0.393 120.787 121.223 -0.072 0.000 2.017 17 L HA -0.091 4.250 4.340 0.000 0.000 0.208 17 L C 2.142 178.976 176.870 -0.059 0.000 1.073 17 L CA 1.679 56.474 54.840 -0.076 0.000 0.745 17 L CB -0.431 41.581 42.059 -0.079 0.000 0.894 17 L HN 0.397 nan 8.230 nan 0.000 0.432 18 I N -0.341 120.195 120.570 -0.056 0.000 2.226 18 I HA -0.313 3.857 4.170 0.000 0.000 0.245 18 I C 2.363 178.464 176.117 -0.027 0.000 1.100 18 I CA 1.599 62.876 61.300 -0.038 0.000 1.374 18 I CB -0.541 37.435 38.000 -0.039 0.000 1.057 18 I HN 0.547 nan 8.210 nan 0.000 0.413 19 Q N 0.253 120.040 119.800 -0.020 0.000 2.124 19 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 19 Q C 2.279 178.263 176.000 -0.027 0.000 0.977 19 Q CA 1.881 57.677 55.803 -0.012 0.000 0.850 19 Q CB -0.200 28.539 28.738 0.002 0.000 0.901 19 Q HN 0.617 nan 8.270 nan 0.000 0.429 20 A N 0.571 123.368 122.820 -0.040 0.000 1.930 20 A HA -0.150 4.170 4.320 0.000 0.000 0.217 20 A C 2.020 179.576 177.584 -0.046 0.000 1.175 20 A CA 1.158 53.163 52.037 -0.052 0.000 0.627 20 A CB -0.393 18.561 19.000 -0.077 0.000 0.815 20 A HN 0.276 nan 8.150 nan 0.000 0.443 21 M N -0.974 118.602 119.600 -0.041 0.000 2.132 21 M HA -0.205 4.275 4.480 0.000 0.000 0.263 21 M C 2.423 178.711 176.300 -0.021 0.000 1.065 21 M CA 1.606 56.888 55.300 -0.030 0.000 1.122 21 M CB -0.420 32.166 32.600 -0.024 0.000 1.365 21 M HN 0.481 nan 8.290 nan 0.000 0.411 22 Q N 0.342 120.130 119.800 -0.019 0.000 2.079 22 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 22 Q C 2.024 178.014 176.000 -0.018 0.000 0.974 22 Q CA 1.317 57.113 55.803 -0.013 0.000 0.840 22 Q CB -0.149 28.586 28.738 -0.004 0.000 0.898 22 Q HN 0.541 nan 8.270 nan 0.000 0.430 23 I N 0.809 121.364 120.570 -0.025 0.000 2.252 23 I HA -0.250 3.921 4.170 0.000 0.000 0.245 23 I C 2.504 178.601 176.117 -0.034 0.000 1.102 23 I CA 1.278 62.557 61.300 -0.035 0.000 1.385 23 I CB -0.351 37.620 38.000 -0.048 0.000 1.064 23 I HN 0.217 nan 8.210 nan 0.000 0.414 24 S N 1.120 116.802 115.700 -0.030 0.000 2.469 24 S HA -0.046 4.424 4.470 0.000 0.000 0.238 24 S C 1.876 176.466 174.600 -0.017 0.000 0.998 24 S CA 0.789 58.975 58.200 -0.023 0.000 0.957 24 S CB -0.319 62.868 63.200 -0.022 0.000 0.764 24 S HN 0.397 nan 8.310 nan 0.000 0.514 25 A N 0.664 123.475 122.820 -0.016 0.000 2.275 25 A HA 0.505 4.825 4.320 0.000 0.000 0.212 25 A C 0.855 178.431 177.584 -0.013 0.000 1.201 25 A CA -0.382 51.648 52.037 -0.011 0.000 0.843 25 A CB -0.505 18.490 19.000 -0.009 0.000 0.873 25 A HN 0.573 nan 8.150 nan 0.000 0.492 26 M N 0.786 120.375 119.600 -0.018 0.000 2.307 26 M HA 0.115 4.596 4.480 0.000 0.000 0.346 26 M C -1.675 174.614 176.300 -0.018 0.000 1.552 26 M CA -1.358 53.930 55.300 -0.020 0.000 1.116 26 M CB 0.726 33.309 32.600 -0.028 0.000 1.889 26 M HN -0.037 nan 8.290 nan 0.000 0.460 27 P HA -0.188 nan 4.420 nan 0.000 0.216 27 P C 0.553 177.845 177.300 -0.013 0.000 1.150 27 P CA 1.322 64.415 63.100 -0.012 0.000 0.843 27 P CB 0.204 31.898 31.700 -0.010 0.000 0.787 28 E N -0.994 119.195 120.200 -0.018 0.000 2.153 28 E HA -0.141 4.209 4.350 0.000 0.000 0.194 28 E C 1.802 178.390 176.600 -0.020 0.000 0.988 28 E CA 0.713 57.102 56.400 -0.019 0.000 0.811 28 E CB -1.124 28.561 29.700 -0.024 0.000 0.746 28 E HN 0.176 nan 8.360 nan 0.000 0.466 29 L N -0.198 121.011 121.223 -0.025 0.000 2.131 29 L HA -0.040 4.300 4.340 0.000 0.000 0.206 29 L C 1.968 178.829 176.870 -0.015 0.000 1.087 29 L CA 1.042 55.866 54.840 -0.027 0.000 0.767 29 L CB -0.251 41.786 42.059 -0.038 0.000 0.917 29 L HN -0.011 nan 8.230 nan 0.000 0.441 30 V N 0.141 120.048 119.914 -0.011 0.000 2.287 30 V HA -0.346 3.775 4.120 0.000 0.000 0.248 30 V C 2.611 178.704 176.094 -0.002 0.000 1.053 30 V CA 2.225 64.522 62.300 -0.005 0.000 1.027 30 V CB -0.659 31.162 31.823 -0.004 0.000 0.646 30 V HN 0.624 nan 8.190 nan 0.000 0.447 31 E N 0.028 120.226 120.200 -0.004 0.000 2.077 31 E HA -0.220 4.130 4.350 0.000 0.000 0.193 31 E C 2.218 178.818 176.600 0.000 0.000 0.989 31 E CA 1.344 57.743 56.400 -0.002 0.000 0.800 31 E CB -0.251 29.447 29.700 -0.004 0.000 0.746 31 E HN 0.565 nan 8.360 nan 0.000 0.452 32 A N 0.420 123.239 122.820 -0.002 0.000 1.972 32 A HA -0.118 4.202 4.320 0.000 0.000 0.219 32 A C 2.351 179.941 177.584 0.009 0.000 1.169 32 A CA 1.297 53.336 52.037 0.002 0.000 0.635 32 A CB -0.462 18.537 19.000 -0.002 0.000 0.810 32 A HN 0.238 nan 8.150 nan 0.000 0.446 33 V N -0.177 119.742 119.914 0.007 0.000 2.453 33 V HA -0.275 3.845 4.120 0.000 0.000 0.247 33 V C 2.553 178.656 176.094 0.014 0.000 1.048 33 V CA 2.091 64.399 62.300 0.014 0.000 1.049 33 V CB -0.815 31.015 31.823 0.013 0.000 0.672 33 V HN 0.645 nan 8.190 nan 0.000 0.457 34 Q N -0.098 119.708 119.800 0.010 0.000 2.170 34 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 34 Q C 1.864 177.870 176.000 0.010 0.000 0.976 34 Q CA 1.317 57.125 55.803 0.010 0.000 0.858 34 Q CB -0.130 28.612 28.738 0.007 0.000 0.907 34 Q HN 0.587 nan 8.270 nan 0.000 0.433 35 K N -0.005 120.401 120.400 0.010 0.000 2.374 35 K HA 0.157 4.477 4.320 0.000 0.000 0.196 35 K C -0.217 176.391 176.600 0.013 0.000 1.023 35 K CA -0.163 56.130 56.287 0.010 0.000 1.103 35 K CB 0.487 32.992 32.500 0.008 0.000 0.848 35 K HN 0.056 nan 8.250 nan 0.000 0.528 36 R N 1.619 122.129 120.500 0.017 0.000 3.502 36 R HA -0.164 4.176 4.340 0.000 0.000 0.266 36 R C -0.579 175.735 176.300 0.023 0.000 1.077 36 R CA 0.641 56.754 56.100 0.022 0.000 0.718 36 R CB -1.794 28.518 30.300 0.020 0.000 1.120 36 R HN 0.237 nan 8.270 nan 0.000 0.457 37 D N 1.009 121.422 120.400 0.022 0.000 2.435 37 D HA 0.102 4.743 4.640 0.000 0.000 0.230 37 D C 1.300 177.621 176.300 0.034 0.000 1.215 37 D CA -0.117 53.897 54.000 0.023 0.000 0.947 37 D CB 0.364 41.174 40.800 0.016 0.000 1.048 37 D HN 0.262 nan 8.370 nan 0.000 0.512 38 L N 2.523 123.770 121.223 0.041 0.000 2.079 38 L HA -0.181 4.159 4.340 0.000 0.000 0.210 38 L C 2.407 179.319 176.870 0.070 0.000 1.081 38 L CA 1.280 56.156 54.840 0.061 0.000 0.752 38 L CB -0.442 41.649 42.059 0.052 0.000 0.896 38 L HN 0.371 nan 8.230 nan 0.000 0.433 39 A N 0.215 123.064 122.820 0.049 0.000 1.930 39 A HA -0.228 4.092 4.320 0.000 0.000 0.217 39 A C 2.372 179.983 177.584 0.044 0.000 1.175 39 A CA 1.717 53.782 52.037 0.047 0.000 0.627 39 A CB -0.428 18.590 19.000 0.030 0.000 0.815 39 A HN 0.291 nan 8.150 nan 0.000 0.443 40 R N 0.345 120.864 120.500 0.031 0.000 2.075 40 R HA 0.046 4.387 4.340 0.000 0.000 0.232 40 R C 1.701 178.009 176.300 0.013 0.000 1.126 40 R CA 1.673 57.783 56.100 0.017 0.000 0.963 40 R CB -0.824 29.482 30.300 0.010 0.000 0.858 40 R HN 0.533 nan 8.270 nan 0.000 0.435 41 I N 0.642 121.228 120.570 0.026 0.000 2.226 41 I HA -0.272 3.898 4.170 0.000 0.000 0.245 41 I C 2.460 178.575 176.117 -0.004 0.000 1.100 41 I CA 1.557 62.860 61.300 0.006 0.000 1.374 41 I CB -0.345 37.682 38.000 0.045 0.000 1.057 41 I HN 0.255 nan 8.210 nan 0.000 0.413 42 K N 1.403 121.874 120.400 0.118 0.000 2.057 42 K HA -0.205 4.115 4.320 0.000 0.000 0.207 42 K C 2.185 178.833 176.600 0.080 0.000 1.049 42 K CA 1.587 58.002 56.287 0.213 0.000 0.931 42 K CB -0.126 32.508 32.500 0.225 0.000 0.714 42 K HN 0.295 nan 8.250 nan 0.000 0.440 43 A N 1.057 123.901 122.820 0.040 0.000 1.972 43 A HA -0.101 4.219 4.320 0.000 0.000 0.219 43 A C 2.058 179.628 177.584 -0.023 0.000 1.169 43 A CA 1.193 53.238 52.037 0.013 0.000 0.635 43 A CB -0.400 18.605 19.000 0.008 0.000 0.810 43 A HN 0.323 nan 8.150 nan 0.000 0.446 44 L N -0.626 120.566 121.223 -0.051 0.000 2.127 44 L HA -0.051 4.290 4.340 0.000 0.000 0.203 44 L C 2.235 179.030 176.870 -0.126 0.000 1.080 44 L CA 0.514 55.307 54.840 -0.079 0.000 0.768 44 L CB -0.269 41.742 42.059 -0.080 0.000 0.924 44 L HN 0.282 nan 8.230 nan 0.000 0.444 45 I N -0.516 119.916 120.570 -0.229 0.000 2.480 45 I HA -0.170 4.001 4.170 0.000 0.000 0.251 45 I C 2.011 177.999 176.117 -0.215 0.000 1.124 45 I CA 1.014 62.096 61.300 -0.363 0.000 1.444 45 I CB -1.055 36.389 38.000 -0.928 0.000 1.098 45 I HN 0.211 nan 8.210 nan 0.000 0.428 46 D N 1.711 122.064 120.400 -0.078 0.000 2.116 46 D HA -0.157 4.484 4.640 0.000 0.000 0.193 46 D C -0.490 175.826 176.300 0.027 0.000 0.998 46 D CA 1.633 55.669 54.000 0.060 0.000 0.836 46 D CB -1.450 39.412 40.800 0.102 0.000 0.951 46 D HN 0.271 nan 8.370 nan 0.000 0.449 47 P HA -0.081 nan 4.420 nan 0.000 0.219 47 P C 1.672 178.991 177.300 0.031 0.000 1.150 47 P CA 1.037 64.139 63.100 0.004 0.000 0.814 47 P CB -0.078 31.604 31.700 -0.030 0.000 0.787 48 M N -1.143 118.461 119.600 0.006 0.000 2.200 48 M HA -0.051 4.429 4.480 0.000 0.000 0.265 48 M C 2.578 178.908 176.300 0.049 0.000 1.066 48 M CA 1.397 56.725 55.300 0.045 0.000 1.127 48 M CB -0.531 32.061 32.600 -0.014 0.000 1.379 48 M HN -0.142 nan 8.290 nan 0.000 0.420 49 R N -0.105 120.402 120.500 0.011 0.000 2.081 49 R HA -0.130 4.210 4.340 0.000 0.000 0.235 49 R C 2.523 178.839 176.300 0.027 0.000 1.131 49 R CA 1.754 57.859 56.100 0.008 0.000 0.960 49 R CB -0.201 30.131 30.300 0.053 0.000 0.856 49 R HN 0.248 nan 8.270 nan 0.000 0.436 50 S N -0.263 115.474 115.700 0.061 0.000 2.356 50 S HA -0.166 4.305 4.470 0.000 0.000 0.223 50 S C 1.653 176.328 174.600 0.125 0.000 1.032 50 S CA 1.161 59.406 58.200 0.076 0.000 1.005 50 S CB -0.309 62.938 63.200 0.079 0.000 0.867 50 S HN 0.401 nan 8.310 nan 0.000 0.449 51 F N 2.064 121.996 119.950 -0.029 0.000 2.259 51 F HA 0.314 4.841 4.527 0.000 0.000 0.298 51 F C 1.426 177.209 175.800 -0.028 0.000 1.088 51 F CA 0.777 58.761 58.000 -0.026 0.000 1.358 51 F CB -0.626 38.359 39.000 -0.025 0.000 1.040 51 F HN 0.156 nan 8.300 nan 0.000 0.505 52 S N 0.407 116.081 115.700 -0.043 0.000 2.603 52 S HA 0.055 4.525 4.470 0.000 0.000 0.268 52 S C 0.813 175.319 174.600 -0.157 0.000 1.317 52 S CA -0.130 57.981 58.200 -0.148 0.000 1.012 52 S CB 0.518 63.660 63.200 -0.097 0.000 0.926 52 S HN 0.459 nan 8.310 nan 0.000 0.539 53 D N 1.767 122.083 120.400 -0.139 0.000 2.339 53 D HA 0.197 4.837 4.640 0.000 0.000 0.217 53 D C 0.700 176.836 176.300 -0.273 0.000 1.050 53 D CA -0.084 53.850 54.000 -0.110 0.000 0.856 53 D CB -0.589 40.207 40.800 -0.006 0.000 0.922 53 D HN 0.498 nan 8.370 nan 0.000 0.518 54 A N 0.380 122.884 122.820 -0.528 0.000 2.448 54 A HA 0.268 4.589 4.320 0.000 0.000 0.239 54 A C 1.467 178.657 177.584 -0.655 0.000 1.080 54 A CA 0.127 51.451 52.037 -1.188 0.000 0.779 54 A CB 0.280 18.729 19.000 -0.917 0.000 1.026 54 A HN 0.134 nan 8.150 nan 0.000 0.499 55 T N 0.058 114.211 114.554 -0.668 0.000 2.812 55 T HA 0.148 4.498 4.350 0.000 0.000 0.264 55 T C 0.147 174.782 174.700 -0.107 0.000 1.042 55 T CA 2.210 64.149 62.100 -0.269 0.000 1.140 55 T CB -0.449 68.348 68.868 -0.118 0.000 0.870 55 T HN 0.825 nan 8.240 nan 0.000 0.445 56 Y N -1.356 118.809 120.300 -0.225 0.000 2.689 56 Y HA 0.702 5.253 4.550 0.000 0.000 0.333 56 Y C -1.958 173.861 175.900 -0.134 0.000 1.208 56 Y CA -2.317 55.685 58.100 -0.162 0.000 1.055 56 Y CB 0.899 39.245 38.460 -0.190 0.000 1.304 56 Y HN -0.120 nan 8.280 nan 0.000 0.455 57 I N 1.823 122.504 120.570 0.186 0.000 2.569 57 I HA 0.502 4.672 4.170 0.000 0.000 0.290 57 I C -1.053 175.228 176.117 0.274 0.000 1.088 57 I CA -0.732 60.649 61.300 0.134 0.000 1.047 57 I CB 2.626 40.634 38.000 0.013 0.000 1.237 57 I HN 0.758 nan 8.210 nan 0.000 0.421 58 T N 5.068 119.766 114.554 0.240 0.000 2.856 58 T HA 0.597 4.948 4.350 0.000 0.000 0.283 58 T C -0.568 174.242 174.700 0.183 0.000 1.008 58 T CA -0.498 61.743 62.100 0.234 0.000 0.997 58 T CB 2.310 71.295 68.868 0.196 0.000 0.992 58 T HN 0.186 nan 8.240 nan 0.000 0.454 59 V N 2.249 122.289 119.914 0.211 0.000 2.487 59 V HA 0.817 4.937 4.120 0.000 0.000 0.298 59 V C 0.475 176.643 176.094 0.123 0.000 1.028 59 V CA -0.623 61.751 62.300 0.124 0.000 0.860 59 V CB 1.802 33.677 31.823 0.087 0.000 0.991 59 V HN 1.041 nan 8.190 nan 0.000 0.427 60 G N 2.515 111.367 108.800 0.086 0.000 2.498 60 G HA2 0.658 4.619 3.960 0.000 0.000 0.312 60 G HA3 0.658 4.619 3.960 0.000 0.000 0.312 60 G C -0.967 173.966 174.900 0.055 0.000 1.230 60 G CA -0.544 44.601 45.100 0.074 0.000 0.968 60 G HN 0.723 nan 8.290 nan 0.000 0.481 61 D N -0.404 120.024 120.400 0.048 0.000 2.425 61 D HA 0.410 5.050 4.640 0.000 0.000 0.274 61 D C 1.652 177.973 176.300 0.035 0.000 1.242 61 D CA 0.125 54.147 54.000 0.037 0.000 1.060 61 D CB 0.476 41.295 40.800 0.032 0.000 1.112 61 D HN 0.442 nan 8.370 nan 0.000 0.561 62 A N -0.789 122.049 122.820 0.030 0.000 2.070 62 A HA -0.065 4.255 4.320 0.000 0.000 0.220 62 A C 1.839 179.441 177.584 0.031 0.000 1.159 62 A CA 1.362 53.416 52.037 0.029 0.000 0.656 62 A CB -0.595 18.419 19.000 0.024 0.000 0.800 62 A HN 0.403 nan 8.150 nan 0.000 0.453 63 S N -1.961 113.756 115.700 0.029 0.000 2.568 63 S HA 0.415 4.885 4.470 0.000 0.000 0.232 63 S C 1.204 175.823 174.600 0.031 0.000 0.975 63 S CA 0.540 58.757 58.200 0.028 0.000 0.949 63 S CB 0.404 63.616 63.200 0.021 0.000 0.829 63 S HN 1.541 nan 8.310 nan 0.000 0.479 64 G N 1.943 110.766 108.800 0.038 0.000 2.157 64 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 64 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 64 G C -0.065 174.857 174.900 0.037 0.000 0.979 64 G CA 0.011 45.137 45.100 0.042 0.000 0.650 64 G HN 0.537 nan 8.290 nan 0.000 0.529 65 Q N 0.642 120.461 119.800 0.032 0.000 2.288 65 Q HA 0.454 4.794 4.340 0.000 0.000 0.258 65 Q C 0.660 176.683 176.000 0.039 0.000 0.957 65 Q CA -0.626 55.193 55.803 0.026 0.000 0.919 65 Q CB 0.389 29.139 28.738 0.020 0.000 1.185 65 Q HN 0.480 nan 8.270 nan 0.000 0.408 66 R N 4.072 124.595 120.500 0.038 0.000 2.449 66 R HA 0.061 4.401 4.340 0.000 0.000 0.296 66 R C 0.533 176.875 176.300 0.069 0.000 1.047 66 R CA 0.121 56.260 56.100 0.066 0.000 1.018 66 R CB 0.505 30.842 30.300 0.062 0.000 0.962 66 R HN 0.724 nan 8.270 nan 0.000 0.428 67 L N 2.591 123.876 121.223 0.103 0.000 2.556 67 L HA 0.206 4.546 4.340 0.000 0.000 0.226 67 L C -0.159 176.823 176.870 0.187 0.000 1.089 67 L CA 0.114 55.020 54.840 0.111 0.000 0.864 67 L CB 0.240 42.357 42.059 0.097 0.000 1.067 67 L HN 0.563 nan 8.230 nan 0.000 0.477 68 Y N -0.191 120.142 120.300 0.056 0.000 2.521 68 Y HA 0.523 5.073 4.550 0.000 0.000 0.332 68 Y C -1.251 174.720 175.900 0.117 0.000 1.121 68 Y CA -1.088 57.051 58.100 0.065 0.000 1.037 68 Y CB 1.182 39.665 38.460 0.039 0.000 1.330 68 Y HN -0.101 nan 8.280 nan 0.000 0.452 69 H N 4.116 122.876 119.070 -0.516 0.000 3.064 69 H HA 0.324 4.880 4.556 0.000 0.000 0.352 69 H C 0.073 175.078 175.328 -0.538 0.000 1.260 69 H CA 0.133 55.992 56.048 -0.316 0.000 1.160 69 H CB 2.207 31.865 29.762 -0.173 0.000 1.879 69 H HN 0.690 nan 8.280 nan 0.000 0.544 70 V N 0.798 120.452 119.914 -0.434 0.000 2.626 70 V HA -0.041 4.079 4.120 0.000 0.000 0.252 70 V C 0.794 176.858 176.094 -0.050 0.000 1.067 70 V CA 1.506 63.675 62.300 -0.219 0.000 1.081 70 V CB -0.567 31.175 31.823 -0.136 0.000 0.686 70 V HN 0.494 nan 8.190 nan 0.000 0.468 71 N N 1.254 120.088 118.700 0.224 0.000 2.439 71 N HA 0.336 5.076 4.740 0.000 0.000 0.249 71 N C -1.861 173.641 175.510 -0.013 0.000 1.003 71 N CA -2.476 50.626 53.050 0.086 0.000 0.942 71 N CB 1.674 40.198 38.487 0.061 0.000 1.115 71 N HN 0.048 nan 8.380 nan 0.000 0.505 72 P HA -0.114 nan 4.420 nan 0.000 0.216 72 P C 0.277 177.526 177.300 -0.085 0.000 1.150 72 P CA 1.155 64.205 63.100 -0.084 0.000 0.843 72 P CB 0.353 32.014 31.700 -0.065 0.000 0.787 73 D N -0.912 119.436 120.400 -0.087 0.000 2.309 73 D HA -0.132 4.508 4.640 0.000 0.000 0.212 73 D C 1.573 177.793 176.300 -0.133 0.000 0.968 73 D CA 0.878 54.822 54.000 -0.093 0.000 0.882 73 D CB -0.387 40.363 40.800 -0.083 0.000 0.918 73 D HN 0.277 nan 8.370 nan 0.000 0.503 74 E N -0.020 120.055 120.200 -0.209 0.000 2.442 74 E HA 0.080 4.430 4.350 0.000 0.000 0.195 74 E C 0.917 177.412 176.600 -0.175 0.000 1.030 74 E CA -0.129 56.093 56.400 -0.296 0.000 0.869 74 E CB 0.611 29.869 29.700 -0.737 0.000 0.857 74 E HN 0.384 nan 8.360 nan 0.000 0.505 75 I N 0.772 121.278 120.570 -0.107 0.000 2.588 75 I HA 0.053 4.224 4.170 0.000 0.000 0.283 75 I C 1.491 177.585 176.117 -0.037 0.000 1.119 75 I CA 0.855 62.128 61.300 -0.045 0.000 1.419 75 I CB 0.675 38.654 38.000 -0.034 0.000 1.394 75 I HN 0.209 nan 8.210 nan 0.000 0.562 76 G N 4.660 113.450 108.800 -0.016 0.000 2.217 76 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 76 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 76 G C 0.263 175.151 174.900 -0.021 0.000 0.990 76 G CA -0.311 44.781 45.100 -0.014 0.000 0.627 76 G HN 0.564 nan 8.290 nan 0.000 0.522 77 K N 0.517 120.894 120.400 -0.038 0.000 2.139 77 K HA 0.634 4.954 4.320 0.000 0.000 0.243 77 K C 0.150 176.734 176.600 -0.028 0.000 0.983 77 K CA -0.134 56.128 56.287 -0.042 0.000 0.890 77 K CB 1.644 34.101 32.500 -0.072 0.000 1.090 77 K HN 0.125 nan 8.250 nan 0.000 0.445 78 S N 1.152 116.840 115.700 -0.021 0.000 2.565 78 S HA 0.238 4.708 4.470 0.000 0.000 0.274 78 S C -0.035 174.563 174.600 -0.004 0.000 1.309 78 S CA -0.656 57.541 58.200 -0.005 0.000 1.043 78 S CB 0.299 63.499 63.200 -0.000 0.000 0.939 78 S HN 0.403 nan 8.310 nan 0.000 0.504 79 M N 4.469 124.079 119.600 0.017 0.000 2.341 79 M HA 0.189 4.669 4.480 0.000 0.000 0.336 79 M C 0.543 176.859 176.300 0.027 0.000 1.489 79 M CA -0.032 55.285 55.300 0.029 0.000 1.278 79 M CB 0.477 33.110 32.600 0.055 0.000 1.657 79 M HN 0.637 nan 8.290 nan 0.000 0.455 80 E N 1.961 122.171 120.200 0.016 0.000 2.476 80 E HA 0.109 4.459 4.350 0.000 0.000 0.196 80 E C 1.731 178.346 176.600 0.025 0.000 1.029 80 E CA 0.026 56.436 56.400 0.017 0.000 0.896 80 E CB 0.499 30.202 29.700 0.004 0.000 1.012 80 E HN 0.960 nan 8.360 nan 0.000 0.475 81 G N 1.048 109.870 108.800 0.036 0.000 2.448 81 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 81 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 81 G C 1.274 176.204 174.900 0.051 0.000 1.127 81 G CA 0.815 45.943 45.100 0.046 0.000 0.766 81 G HN 0.426 nan 8.290 nan 0.000 0.552 82 G N 0.454 109.286 108.800 0.053 0.000 2.176 82 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 82 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 82 G C 0.644 175.583 174.900 0.064 0.000 0.979 82 G CA 0.864 45.993 45.100 0.049 0.000 0.641 82 G HN 0.827 nan 8.290 nan 0.000 0.530 83 D N -0.392 120.066 120.400 0.096 0.000 2.501 83 D HA 0.397 5.038 4.640 0.000 0.000 0.226 83 D C 1.202 177.639 176.300 0.228 0.000 1.198 83 D CA 0.531 54.615 54.000 0.141 0.000 0.830 83 D CB -0.032 40.866 40.800 0.163 0.000 1.014 83 D HN 0.152 nan 8.370 nan 0.000 0.496 84 S N -0.002 115.802 115.700 0.173 0.000 2.540 84 S HA 0.044 4.515 4.470 0.000 0.000 0.222 84 S C 0.944 175.649 174.600 0.175 0.000 1.008 84 S CA -0.280 58.039 58.200 0.199 0.000 0.939 84 S CB 0.519 63.795 63.200 0.127 0.000 0.865 84 S HN 0.070 nan 8.310 nan 0.000 0.499 85 D N 2.368 122.836 120.400 0.114 0.000 2.117 85 D HA -0.086 4.555 4.640 0.000 0.000 0.197 85 D C 1.893 178.234 176.300 0.069 0.000 0.987 85 D CA 1.010 55.053 54.000 0.070 0.000 0.829 85 D CB -0.045 40.773 40.800 0.031 0.000 0.961 85 D HN 0.202 nan 8.370 nan 0.000 0.460 86 E N 0.243 120.464 120.200 0.035 0.000 2.204 86 E HA -0.073 4.277 4.350 0.000 0.000 0.195 86 E C 1.939 178.644 176.600 0.175 0.000 0.990 86 E CA 0.741 57.137 56.400 -0.005 0.000 0.821 86 E CB -0.212 29.304 29.700 -0.306 0.000 0.750 86 E HN 0.281 nan 8.360 nan 0.000 0.477 87 A N 0.793 123.820 122.820 0.346 0.000 1.874 87 A HA -0.003 4.317 4.320 0.000 0.000 0.214 87 A C 2.342 180.005 177.584 0.132 0.000 1.189 87 A CA 0.566 52.760 52.037 0.262 0.000 0.615 87 A CB -0.560 18.555 19.000 0.192 0.000 0.830 87 A HN 0.158 nan 8.150 nan 0.000 0.443 88 L N -0.642 120.649 121.223 0.114 0.000 2.093 88 L HA -0.107 4.233 4.340 0.000 0.000 0.208 88 L C 2.308 179.212 176.870 0.057 0.000 1.085 88 L CA 1.187 56.071 54.840 0.074 0.000 0.755 88 L CB -0.319 41.780 42.059 0.067 0.000 0.904 88 L HN 0.386 nan 8.230 nan 0.000 0.435 89 I N -1.089 119.515 120.570 0.056 0.000 2.810 89 I HA -0.069 4.101 4.170 0.000 0.000 0.262 89 I C 1.307 177.446 176.117 0.037 0.000 1.131 89 I CA 0.550 61.874 61.300 0.039 0.000 1.453 89 I CB -0.006 38.012 38.000 0.029 0.000 1.161 89 I HN 0.207 nan 8.210 nan 0.000 0.444 90 N N 1.058 119.785 118.700 0.044 0.000 2.203 90 N HA 0.241 4.982 4.740 0.000 0.000 0.207 90 N C 0.781 176.323 175.510 0.053 0.000 1.130 90 N CA 0.680 53.753 53.050 0.038 0.000 0.861 90 N CB 1.031 39.531 38.487 0.021 0.000 1.005 90 N HN 0.211 nan 8.380 nan 0.000 0.507 91 A N 0.372 123.234 122.820 0.070 0.000 2.832 91 A HA -0.228 4.093 4.320 0.000 0.000 0.280 91 A C 0.170 177.811 177.584 0.095 0.000 1.464 91 A CA 1.066 53.147 52.037 0.073 0.000 0.804 91 A CB -1.609 17.420 19.000 0.048 0.000 1.020 91 A HN 0.072 nan 8.150 nan 0.000 0.563 92 K N 0.354 120.843 120.400 0.149 0.000 2.118 92 K HA 0.636 4.956 4.320 0.000 0.000 0.264 92 K C 0.093 176.870 176.600 0.295 0.000 1.000 92 K CA -0.118 56.291 56.287 0.203 0.000 0.929 92 K CB 1.287 33.898 32.500 0.186 0.000 1.021 92 K HN 0.345 nan 8.250 nan 0.000 0.463 93 S N 1.540 117.379 115.700 0.232 0.000 2.473 93 S HA 0.693 5.164 4.470 0.000 0.000 0.307 93 S C -1.156 173.546 174.600 0.169 0.000 1.094 93 S CA -0.764 57.478 58.200 0.070 0.000 1.070 93 S CB 0.587 63.793 63.200 0.010 0.000 1.019 93 S HN 0.541 nan 8.310 nan 0.000 0.480 94 Y N -1.189 119.121 120.300 0.017 0.000 2.779 94 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 94 Y C -1.452 174.458 175.900 0.017 0.000 1.252 94 Y CA -1.482 56.628 58.100 0.017 0.000 1.072 94 Y CB 0.215 38.689 38.460 0.024 0.000 1.343 94 Y HN 0.265 nan 8.280 nan 0.000 0.450 95 V N 2.617 122.639 119.914 0.180 0.000 2.439 95 V HA 0.719 4.839 4.120 0.000 0.000 0.282 95 V C -0.178 176.054 176.094 0.231 0.000 1.039 95 V CA 0.092 62.457 62.300 0.108 0.000 0.913 95 V CB 1.032 32.892 31.823 0.062 0.000 0.983 95 V HN 0.959 nan 8.190 nan 0.000 0.460 96 S N 3.847 119.659 115.700 0.188 0.000 2.595 96 S HA 0.803 5.274 4.470 0.000 0.000 0.281 96 S C -1.093 173.595 174.600 0.148 0.000 1.117 96 S CA -0.798 57.531 58.200 0.215 0.000 0.873 96 S CB 2.057 65.446 63.200 0.314 0.000 1.108 96 S HN 0.699 nan 8.310 nan 0.000 0.477 97 V N 1.749 121.743 119.914 0.134 0.000 2.540 97 V HA 0.872 4.992 4.120 0.000 0.000 0.302 97 V C -0.670 175.494 176.094 0.116 0.000 1.035 97 V CA -0.436 61.938 62.300 0.123 0.000 0.873 97 V CB 1.507 33.399 31.823 0.115 0.000 0.992 97 V HN 1.091 nan 8.190 nan 0.000 0.428 98 R N 4.096 124.669 120.500 0.121 0.000 2.664 98 R HA 0.368 4.708 4.340 0.000 0.000 0.266 98 R C -1.487 174.874 176.300 0.101 0.000 1.046 98 R CA -0.860 55.301 56.100 0.103 0.000 0.885 98 R CB 1.830 32.191 30.300 0.101 0.000 1.254 98 R HN 0.723 nan 8.270 nan 0.000 0.465 99 K N 1.728 122.174 120.400 0.076 0.000 2.206 99 K HA 0.304 4.624 4.320 0.000 0.000 0.268 99 K C -0.182 176.444 176.600 0.044 0.000 1.111 99 K CA -0.191 56.134 56.287 0.062 0.000 0.955 99 K CB 0.744 33.274 32.500 0.050 0.000 1.406 99 K HN 0.696 nan 8.250 nan 0.000 0.427 100 G N 0.566 109.390 108.800 0.039 0.000 2.543 100 G HA2 -0.006 3.955 3.960 0.000 0.000 0.267 100 G HA3 -0.006 3.955 3.960 0.000 0.000 0.267 100 G C 0.885 175.777 174.900 -0.013 0.000 1.406 100 G CA -0.127 44.977 45.100 0.007 0.000 1.048 100 G HN 0.595 nan 8.290 nan 0.000 0.548 101 S N -0.973 114.706 115.700 -0.036 0.000 2.402 101 S HA -0.111 4.359 4.470 0.000 0.000 0.233 101 S C 2.008 176.588 174.600 -0.033 0.000 1.030 101 S CA 1.273 59.449 58.200 -0.039 0.000 1.003 101 S CB -0.377 62.785 63.200 -0.062 0.000 0.813 101 S HN 0.338 nan 8.310 nan 0.000 0.477 102 L N 1.484 122.669 121.223 -0.063 0.000 2.591 102 L HA 0.376 4.716 4.340 0.000 0.000 0.228 102 L C 1.281 178.161 176.870 0.017 0.000 1.133 102 L CA 0.143 54.954 54.840 -0.048 0.000 0.880 102 L CB -1.026 40.934 42.059 -0.165 0.000 1.033 102 L HN 0.666 nan 8.230 nan 0.000 0.450 103 G N -0.432 108.384 108.800 0.026 0.000 2.619 103 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 103 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 103 G C -0.421 174.527 174.900 0.080 0.000 1.256 103 G CA -0.469 44.662 45.100 0.051 0.000 0.826 103 G HN -0.028 nan 8.290 nan 0.000 0.619 104 S N -0.102 115.644 115.700 0.077 0.000 2.546 104 S HA 0.525 4.996 4.470 0.000 0.000 0.290 104 S C 0.751 175.420 174.600 0.116 0.000 1.262 104 S CA 1.036 59.292 58.200 0.092 0.000 1.083 104 S CB -0.517 62.732 63.200 0.082 0.000 0.859 104 S HN 2.171 nan 8.310 nan 0.000 0.495 105 S N 4.970 120.757 115.700 0.146 0.000 2.564 105 S HA 0.613 5.083 4.470 0.000 0.000 0.274 105 S C -0.913 173.778 174.600 0.152 0.000 1.124 105 S CA -1.088 57.214 58.200 0.169 0.000 0.869 105 S CB 0.863 64.241 63.200 0.296 0.000 1.105 105 S HN 0.604 nan 8.310 nan 0.000 0.472 106 L N 1.647 122.945 121.223 0.125 0.000 2.334 106 L HA 0.635 4.975 4.340 0.000 0.000 0.277 106 L C -0.092 176.830 176.870 0.087 0.000 1.075 106 L CA -0.604 54.300 54.840 0.106 0.000 0.804 106 L CB 1.028 43.135 42.059 0.079 0.000 1.174 106 L HN 0.677 nan 8.230 nan 0.000 0.438 107 R N 1.323 121.868 120.500 0.075 0.000 2.686 107 R HA 0.594 4.934 4.340 0.000 0.000 0.286 107 R C -0.298 175.992 176.300 -0.017 0.000 0.969 107 R CA -0.552 55.568 56.100 0.032 0.000 0.898 107 R CB 1.852 32.200 30.300 0.080 0.000 1.183 107 R HN 0.665 nan 8.270 nan 0.000 0.456 108 G N 2.300 111.067 108.800 -0.056 0.000 2.370 108 G HA2 0.463 4.423 3.960 0.000 0.000 0.317 108 G HA3 0.463 4.423 3.960 0.000 0.000 0.317 108 G C -0.791 174.005 174.900 -0.174 0.000 1.162 108 G CA -0.568 44.467 45.100 -0.109 0.000 0.922 108 G HN 0.255 nan 8.290 nan 0.000 0.454 109 K N 1.081 121.272 120.400 -0.348 0.000 2.316 109 K HA 0.713 5.033 4.320 0.000 0.000 0.251 109 K C -1.051 175.325 176.600 -0.374 0.000 0.934 109 K CA -0.812 55.232 56.287 -0.404 0.000 0.802 109 K CB 2.380 34.467 32.500 -0.688 0.000 1.171 109 K HN 0.452 nan 8.250 nan 0.000 0.426 110 S N 2.129 117.714 115.700 -0.191 0.000 2.533 110 S HA 0.491 4.962 4.470 0.000 0.000 0.271 110 S C -2.871 171.705 174.600 -0.041 0.000 1.143 110 S CA -1.233 56.905 58.200 -0.104 0.000 0.891 110 S CB 1.653 64.810 63.200 -0.073 0.000 1.105 110 S HN 0.342 nan 8.310 nan 0.000 0.468 111 P HA 0.398 nan 4.420 nan 0.000 0.274 111 P C -0.870 176.434 177.300 0.007 0.000 1.237 111 P CA -0.446 62.663 63.100 0.016 0.000 0.793 111 P CB 0.550 32.272 31.700 0.037 0.000 0.977 112 I N 1.516 122.093 120.570 0.011 0.000 2.359 112 I HA 0.299 4.470 4.170 0.000 0.000 0.294 112 I C 0.591 176.715 176.117 0.011 0.000 0.987 112 I CA -0.401 60.903 61.300 0.006 0.000 1.225 112 I CB 1.098 39.101 38.000 0.006 0.000 1.366 112 I HN 0.243 nan 8.210 nan 0.000 0.466 113 Q N 4.241 124.046 119.800 0.009 0.000 2.375 113 Q HA 0.285 4.625 4.340 0.000 0.000 0.271 113 Q C -1.145 174.859 176.000 0.008 0.000 1.074 113 Q CA -1.013 54.796 55.803 0.011 0.000 0.808 113 Q CB 2.713 31.458 28.738 0.012 0.000 1.327 113 Q HN 0.651 nan 8.270 nan 0.000 0.441 114 D N 0.441 120.846 120.400 0.008 0.000 2.433 114 D HA 0.215 4.855 4.640 0.000 0.000 0.255 114 D C 0.605 176.909 176.300 0.006 0.000 1.226 114 D CA -0.325 53.679 54.000 0.006 0.000 1.015 114 D CB 0.523 41.327 40.800 0.007 0.000 1.091 114 D HN 0.510 nan 8.370 nan 0.000 0.527 115 A N -0.654 122.168 122.820 0.004 0.000 2.125 115 A HA -0.103 4.217 4.320 0.000 0.000 0.219 115 A C 1.925 179.512 177.584 0.005 0.000 1.156 115 A CA 2.067 54.106 52.037 0.004 0.000 0.671 115 A CB -1.331 17.671 19.000 0.003 0.000 0.794 115 A HN 0.738 nan 8.150 nan 0.000 0.459 116 T N -4.888 109.670 114.554 0.006 0.000 3.113 116 T HA 0.377 4.728 4.350 0.000 0.000 0.256 116 T C 1.461 176.166 174.700 0.008 0.000 1.131 116 T CA 1.125 63.228 62.100 0.007 0.000 1.074 116 T CB 0.067 68.939 68.868 0.007 0.000 0.944 116 T HN 1.616 nan 8.240 nan 0.000 0.516 117 G N 1.253 110.058 108.800 0.009 0.000 2.194 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 117 G C 0.002 174.910 174.900 0.013 0.000 0.987 117 G CA 0.107 45.214 45.100 0.011 0.000 0.635 117 G HN 0.848 nan 8.290 nan 0.000 0.520 118 K N 1.147 121.555 120.400 0.012 0.000 2.350 118 K HA 0.480 4.800 4.320 0.000 0.000 0.279 118 K C 0.650 177.260 176.600 0.016 0.000 1.027 118 K CA -0.431 55.865 56.287 0.014 0.000 0.969 118 K CB 0.694 33.202 32.500 0.012 0.000 0.954 118 K HN 0.039 nan 8.250 nan 0.000 0.474 119 V N 7.104 127.030 119.914 0.020 0.000 2.521 119 V HA 0.022 4.142 4.120 0.000 0.000 0.286 119 V C 1.048 177.155 176.094 0.022 0.000 1.034 119 V CA 0.172 62.486 62.300 0.023 0.000 1.045 119 V CB 0.486 32.328 31.823 0.031 0.000 0.974 119 V HN 0.809 nan 8.190 nan 0.000 0.480 120 I N 1.666 122.248 120.570 0.020 0.000 4.154 120 I HA 0.751 4.921 4.170 0.000 0.000 0.334 120 I C 0.627 176.757 176.117 0.022 0.000 1.371 120 I CA 0.180 61.492 61.300 0.019 0.000 1.110 120 I CB 0.546 38.555 38.000 0.015 0.000 1.085 120 I HN 0.669 nan 8.210 nan 0.000 0.398 121 G N 1.455 110.271 108.800 0.025 0.000 2.325 121 G HA2 0.478 4.439 3.960 0.000 0.000 0.295 121 G HA3 0.478 4.439 3.960 0.000 0.000 0.295 121 G C -2.138 172.780 174.900 0.030 0.000 1.274 121 G CA -0.385 44.732 45.100 0.029 0.000 0.857 121 G HN 0.174 nan 8.290 nan 0.000 0.499 122 I N -0.665 119.924 120.570 0.031 0.000 2.841 122 I HA 0.651 4.821 4.170 0.000 0.000 0.298 122 I C -1.358 174.772 176.117 0.021 0.000 1.304 122 I CA -1.012 60.303 61.300 0.025 0.000 1.019 122 I CB 2.186 40.210 38.000 0.039 0.000 1.282 122 I HN 0.467 nan 8.210 nan 0.000 0.432 123 V N 5.153 125.065 119.914 -0.002 0.000 2.495 123 V HA 0.543 4.664 4.120 0.000 0.000 0.298 123 V C -0.306 175.779 176.094 -0.016 0.000 1.031 123 V CA -0.458 61.839 62.300 -0.005 0.000 0.871 123 V CB 1.725 33.532 31.823 -0.028 0.000 0.988 123 V HN 0.702 nan 8.190 nan 0.000 0.432 124 S N 3.848 119.561 115.700 0.021 0.000 2.605 124 S HA 0.714 5.184 4.470 0.000 0.000 0.308 124 S C -1.011 173.591 174.600 0.003 0.000 1.113 124 S CA -0.443 57.771 58.200 0.024 0.000 1.049 124 S CB 1.439 64.705 63.200 0.110 0.000 1.001 124 S HN 0.467 nan 8.310 nan 0.000 0.480 125 V N 4.556 124.420 119.914 -0.082 0.000 2.384 125 V HA 0.784 4.904 4.120 0.000 0.000 0.287 125 V C 0.798 176.696 176.094 -0.326 0.000 1.020 125 V CA -0.312 61.874 62.300 -0.190 0.000 0.850 125 V CB 1.290 33.048 31.823 -0.107 0.000 0.987 125 V HN 0.960 nan 8.190 nan 0.000 0.436 126 G N 3.264 111.549 108.800 -0.860 0.000 2.524 126 G HA2 0.669 4.629 3.960 0.000 0.000 0.310 126 G HA3 0.669 4.629 3.960 0.000 0.000 0.310 126 G C -1.941 172.466 174.900 -0.822 0.000 1.279 126 G CA -0.437 44.071 45.100 -0.986 0.000 0.974 126 G HN 0.446 nan 8.290 nan 0.000 0.484 127 Y N 0.887 120.970 120.300 -0.361 0.000 2.326 127 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 127 Y C 0.937 176.785 175.900 -0.088 0.000 0.962 127 Y CA -0.885 57.094 58.100 -0.202 0.000 1.167 127 Y CB 1.888 40.251 38.460 -0.161 0.000 1.148 127 Y HN 0.636 nan 8.280 nan 0.000 0.463 128 T N 0.543 115.143 114.554 0.076 0.000 2.870 128 T HA 0.233 4.583 4.350 0.000 0.000 0.300 128 T C 1.343 176.064 174.700 0.035 0.000 0.989 128 T CA -0.316 61.841 62.100 0.095 0.000 1.139 128 T CB 0.669 69.594 68.868 0.095 0.000 0.920 128 T HN 0.645 nan 8.240 nan 0.000 0.537 129 I N 1.414 121.997 120.570 0.021 0.000 2.252 129 I HA -0.121 4.050 4.170 0.000 0.000 0.245 129 I C 2.809 178.909 176.117 -0.028 0.000 1.102 129 I CA 1.373 62.639 61.300 -0.057 0.000 1.385 129 I CB -0.326 37.667 38.000 -0.012 0.000 1.064 129 I HN 0.835 nan 8.210 nan 0.000 0.414 130 E N 0.717 120.932 120.200 0.024 0.000 2.265 130 E HA -0.261 4.089 4.350 0.000 0.000 0.196 130 E C 1.684 178.289 176.600 0.008 0.000 0.996 130 E CA 1.046 57.473 56.400 0.045 0.000 0.832 130 E CB 0.197 29.925 29.700 0.046 0.000 0.756 130 E HN 0.419 nan 8.360 nan 0.000 0.491 131 Q N -0.034 119.750 119.800 -0.026 0.000 2.360 131 Q HA 0.210 4.550 4.340 0.000 0.000 0.202 131 Q C 0.047 175.969 176.000 -0.130 0.000 0.915 131 Q CA 0.042 55.812 55.803 -0.056 0.000 0.943 131 Q CB 0.265 28.987 28.738 -0.026 0.000 1.064 131 Q HN 0.254 nan 8.270 nan 0.000 0.511 132 L N 1.630 122.722 121.223 -0.217 0.000 2.456 132 L HA 0.032 4.372 4.340 0.000 0.000 0.272 132 L C 0.490 177.026 176.870 -0.558 0.000 1.189 132 L CA 0.010 54.644 54.840 -0.344 0.000 0.846 132 L CB 0.485 42.291 42.059 -0.422 0.000 1.111 132 L HN 0.039 nan 8.230 nan 0.000 0.475 133 E N 3.298 123.255 120.200 -0.406 0.000 1.996 133 E HA 0.156 4.506 4.350 0.000 0.000 0.280 133 E C -0.252 176.029 176.600 -0.532 0.000 1.092 133 E CA -0.285 55.887 56.400 -0.379 0.000 0.862 133 E CB 0.276 29.837 29.700 -0.231 0.000 1.066 133 E HN 0.326 nan 8.360 nan 0.000 0.396 134 H N 2.080 121.014 119.070 -0.226 0.000 2.757 134 H HA 0.133 4.689 4.556 0.000 0.000 0.370 134 H C 0.733 175.827 175.328 -0.390 0.000 1.172 134 H CA 0.413 56.312 56.048 -0.248 0.000 1.426 134 H CB 0.813 30.530 29.762 -0.075 0.000 1.438 134 H HN 0.453 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.167 119.070 0.162 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.101 56.048 0.089 0.000 1.023 135 H CB 0.000 29.802 29.762 0.067 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496