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 1gqo_1_V DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSRXXX XXXRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.055 177.300 -0.408 0.000 1.155 1 P CA 0.000 62.933 63.100 -0.279 0.000 0.800 1 P CB 0.000 31.491 31.700 -0.348 0.000 0.726 2 H N -0.239 118.541 119.070 -0.484 0.000 2.547 2 H HA 0.636 5.192 4.556 0.000 0.000 0.342 2 H C -0.925 174.206 175.328 -0.329 0.000 1.048 2 H CA -0.549 55.305 56.048 -0.323 0.000 1.204 2 H CB 0.974 30.715 29.762 -0.035 0.000 1.493 2 H HN 0.158 nan 8.280 nan 0.000 0.511 3 F N 3.893 124.036 119.950 0.323 0.000 2.523 3 F HA 0.311 4.838 4.527 0.000 0.000 0.329 3 F C -0.471 175.201 175.800 -0.214 0.000 1.061 3 F CA -1.167 56.873 58.000 0.065 0.000 0.967 3 F CB 1.774 40.799 39.000 0.042 0.000 1.218 3 F HN 0.230 nan 8.300 nan 0.000 0.480 4 L N 4.056 125.103 121.223 -0.295 0.000 2.282 4 L HA 0.480 4.820 4.340 0.000 0.000 0.288 4 L C -1.146 175.571 176.870 -0.255 0.000 1.033 4 L CA -0.768 53.713 54.840 -0.599 0.000 0.807 4 L CB 1.062 42.598 42.059 -0.872 0.000 1.209 4 L HN 0.475 nan 8.230 nan 0.000 0.423 5 I N 6.833 127.244 120.570 -0.265 0.000 2.330 5 I HA 0.287 4.457 4.170 0.000 0.000 0.286 5 I C -0.058 176.052 176.117 -0.011 0.000 1.025 5 I CA -0.321 60.903 61.300 -0.128 0.000 1.197 5 I CB 1.254 39.098 38.000 -0.261 0.000 1.358 5 I HN 0.493 nan 8.210 nan 0.000 0.467 6 L N 7.286 128.528 121.223 0.031 0.000 2.272 6 L HA 0.459 4.799 4.340 0.000 0.000 0.289 6 L C -0.468 176.437 176.870 0.058 0.000 1.032 6 L CA -0.303 54.579 54.840 0.070 0.000 0.810 6 L CB 0.852 42.944 42.059 0.054 0.000 1.205 6 L HN 0.526 nan 8.230 nan 0.000 0.422 7 N N 3.096 121.812 118.700 0.027 0.000 2.342 7 N HA 0.436 5.176 4.740 0.000 0.000 0.293 7 N C -0.062 175.409 175.510 -0.065 0.000 1.026 7 N CA -0.292 52.758 53.050 0.001 0.000 0.857 7 N CB 2.426 40.924 38.487 0.018 0.000 1.256 7 N HN 0.708 nan 8.380 nan 0.000 0.484 8 G N 1.155 109.925 108.800 -0.050 0.000 2.531 8 G HA2 0.421 4.381 3.960 0.000 0.000 0.281 8 G HA3 0.421 4.381 3.960 0.000 0.000 0.281 8 G C -2.590 172.277 174.900 -0.054 0.000 1.382 8 G CA -1.095 43.968 45.100 -0.060 0.000 1.045 8 G HN 0.268 nan 8.290 nan 0.000 0.533 9 P HA 0.010 nan 4.420 nan 0.000 0.265 9 P C -0.052 177.241 177.300 -0.012 0.000 1.187 9 P CA 0.310 63.389 63.100 -0.034 0.000 0.766 9 P CB 0.439 32.120 31.700 -0.032 0.000 0.820 10 N N -0.348 118.344 118.700 -0.013 0.000 2.929 10 N HA -0.164 4.576 4.740 0.000 0.000 0.234 10 N C 0.968 176.478 175.510 0.001 0.000 0.908 10 N CA 1.157 54.207 53.050 0.000 0.000 0.993 10 N CB -1.978 36.522 38.487 0.021 0.000 1.075 10 N HN 0.210 nan 8.380 nan 0.000 0.603 11 V N 2.388 122.299 119.914 -0.004 0.000 2.626 11 V HA -0.204 3.916 4.120 0.000 0.000 0.252 11 V C 2.240 178.326 176.094 -0.012 0.000 1.067 11 V CA 2.054 64.358 62.300 0.006 0.000 1.081 11 V CB -0.469 31.363 31.823 0.015 0.000 0.686 11 V HN 0.542 nan 8.190 nan 0.000 0.468 12 N N 0.927 119.607 118.700 -0.033 0.000 2.453 12 N HA -0.190 4.550 4.740 0.000 0.000 0.183 12 N C 1.515 177.006 175.510 -0.032 0.000 1.041 12 N CA 0.915 53.939 53.050 -0.044 0.000 0.900 12 N CB -0.329 38.126 38.487 -0.054 0.000 0.961 12 N HN 0.363 nan 8.380 nan 0.000 0.443 13 R N -0.017 120.472 120.500 -0.018 0.000 2.317 13 R HA 0.197 4.537 4.340 0.000 0.000 0.208 13 R C 0.005 176.300 176.300 -0.007 0.000 0.914 13 R CA -0.706 55.387 56.100 -0.012 0.000 1.060 13 R CB -0.451 29.847 30.300 -0.004 0.000 1.015 13 R HN 0.153 nan 8.270 nan 0.000 0.498 14 L N 1.025 122.245 121.223 -0.005 0.000 2.667 14 L HA -0.032 4.308 4.340 0.000 0.000 0.278 14 L C 1.450 178.316 176.870 -0.008 0.000 1.217 14 L CA 1.694 56.534 54.840 0.000 0.000 0.935 14 L CB -0.162 41.898 42.059 0.003 0.000 1.193 14 L HN 0.620 nan 8.230 nan 0.000 0.493 15 G N 2.264 111.061 108.800 -0.004 0.000 2.953 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.201 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.201 15 G C 0.850 175.747 174.900 -0.006 0.000 1.501 15 G CA 0.683 45.778 45.100 -0.007 0.000 1.094 15 G HN 1.064 nan 8.290 nan 0.000 0.555 16 S N 1.922 117.619 115.700 -0.006 0.000 2.519 16 S HA -0.101 4.369 4.470 0.000 0.000 0.278 16 S C 0.967 175.566 174.600 -0.002 0.000 0.970 16 S CA 2.197 60.394 58.200 -0.005 0.000 0.960 16 S CB -0.751 62.446 63.200 -0.004 0.000 0.727 16 S HN 1.646 nan 8.310 nan 0.000 0.527 25 Q N 2.285 122.081 119.800 -0.007 0.000 2.395 25 Q HA 0.384 4.724 4.340 0.000 0.000 0.271 25 Q C 0.065 176.051 176.000 -0.023 0.000 1.026 25 Q CA 0.588 56.381 55.803 -0.016 0.000 0.900 25 Q CB 0.615 29.345 28.738 -0.014 0.000 1.266 25 Q HN 0.629 nan 8.270 nan 0.000 0.430 26 T N -1.511 113.020 114.554 -0.038 0.000 2.881 26 T HA 0.231 4.581 4.350 0.000 0.000 0.278 26 T C 0.880 175.538 174.700 -0.070 0.000 0.982 26 T CA -0.888 61.185 62.100 -0.046 0.000 0.989 26 T CB 0.861 69.699 68.868 -0.050 0.000 1.058 26 T HN 0.571 nan 8.240 nan 0.000 0.529 27 L N 0.841 122.016 121.223 -0.080 0.000 2.083 27 L HA 0.014 4.354 4.340 0.000 0.000 0.209 27 L C 2.655 179.413 176.870 -0.186 0.000 1.083 27 L CA 2.069 56.837 54.840 -0.121 0.000 0.752 27 L CB -1.280 40.716 42.059 -0.106 0.000 0.899 27 L HN 0.957 nan 8.230 nan 0.000 0.433 28 T N -0.491 113.964 114.554 -0.163 0.000 2.708 28 T HA -0.176 4.174 4.350 0.000 0.000 0.266 28 T C 1.441 176.031 174.700 -0.183 0.000 1.037 28 T CA 1.528 63.513 62.100 -0.192 0.000 1.146 28 T CB -0.397 68.386 68.868 -0.141 0.000 0.865 28 T HN 0.392 nan 8.240 nan 0.000 0.435 29 D N 1.050 121.374 120.400 -0.126 0.000 2.106 29 D HA -0.079 4.561 4.640 0.000 0.000 0.191 29 D C 2.014 178.239 176.300 -0.125 0.000 0.997 29 D CA 0.983 54.923 54.000 -0.101 0.000 0.834 29 D CB -0.521 40.240 40.800 -0.066 0.000 0.956 29 D HN 0.349 nan 8.370 nan 0.000 0.448 30 I N 1.064 121.547 120.570 -0.146 0.000 2.286 30 I HA -0.228 3.942 4.170 0.000 0.000 0.248 30 I C 2.211 178.173 176.117 -0.258 0.000 1.115 30 I CA 1.114 62.312 61.300 -0.170 0.000 1.392 30 I CB -0.187 37.704 38.000 -0.181 0.000 1.065 30 I HN 0.046 nan 8.210 nan 0.000 0.418 31 E N 0.040 119.991 120.200 -0.416 0.000 2.106 31 E HA -0.167 4.183 4.350 0.000 0.000 0.192 31 E C 2.124 178.442 176.600 -0.471 0.000 0.984 31 E CA 1.740 57.674 56.400 -0.776 0.000 0.806 31 E CB -0.241 28.782 29.700 -1.127 0.000 0.750 31 E HN 0.488 nan 8.360 nan 0.000 0.458 32 T N 1.545 115.938 114.554 -0.268 0.000 2.746 32 T HA -0.130 4.220 4.350 0.000 0.000 0.267 32 T C 1.278 176.006 174.700 0.046 0.000 1.039 32 T CA 1.477 63.527 62.100 -0.083 0.000 1.142 32 T CB -0.271 68.553 68.868 -0.074 0.000 0.866 32 T HN 0.086 nan 8.240 nan 0.000 0.444 33 D N 1.166 121.572 120.400 0.010 0.000 2.117 33 D HA 0.003 4.643 4.640 0.000 0.000 0.197 33 D C 2.083 178.478 176.300 0.158 0.000 0.987 33 D CA 0.680 54.720 54.000 0.066 0.000 0.829 33 D CB -0.446 40.365 40.800 0.018 0.000 0.961 33 D HN 0.287 nan 8.370 nan 0.000 0.460 34 L N -0.393 120.926 121.223 0.160 0.000 2.141 34 L HA -0.130 4.210 4.340 0.000 0.000 0.209 34 L C 2.230 179.405 176.870 0.508 0.000 1.094 34 L CA 0.406 55.437 54.840 0.318 0.000 0.763 34 L CB -0.180 42.091 42.059 0.354 0.000 0.908 34 L HN -0.050 nan 8.230 nan 0.000 0.437 35 F N 0.941 121.021 119.950 0.216 0.000 2.075 35 F HA -0.262 4.265 4.527 0.000 0.000 0.297 35 F C 2.663 178.546 175.800 0.138 0.000 1.113 35 F CA 1.533 59.647 58.000 0.190 0.000 1.218 35 F CB -0.618 38.448 39.000 0.111 0.000 0.984 35 F HN 0.090 nan 8.300 nan 0.000 0.472 36 Q N -1.304 118.647 119.800 0.252 0.000 2.077 36 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 36 Q C 2.240 178.322 176.000 0.138 0.000 0.989 36 Q CA 2.286 58.171 55.803 0.136 0.000 0.853 36 Q CB -0.692 28.127 28.738 0.134 0.000 0.907 36 Q HN 0.459 nan 8.270 nan 0.000 0.418 37 F N 0.729 120.714 119.950 0.059 0.000 2.186 37 F HA -0.124 4.403 4.527 0.000 0.000 0.299 37 F C 2.105 177.917 175.800 0.020 0.000 1.090 37 F CA 1.090 59.116 58.000 0.044 0.000 1.307 37 F CB -0.271 38.779 39.000 0.084 0.000 1.019 37 F HN 0.013 nan 8.300 nan 0.000 0.489 38 A N 0.118 123.033 122.820 0.158 0.000 1.877 38 A HA -0.165 4.155 4.320 0.000 0.000 0.216 38 A C 2.072 179.566 177.584 -0.151 0.000 1.186 38 A CA 1.943 53.995 52.037 0.025 0.000 0.620 38 A CB -1.255 17.808 19.000 0.106 0.000 0.822 38 A HN 0.360 nan 8.150 nan 0.000 0.443 39 E N -0.729 119.364 120.200 -0.179 0.000 2.049 39 E HA -0.168 4.182 4.350 0.000 0.000 0.198 39 E C 2.496 178.912 176.600 -0.307 0.000 1.007 39 E CA 1.290 57.557 56.400 -0.221 0.000 0.809 39 E CB -1.043 28.545 29.700 -0.186 0.000 0.749 39 E HN 0.841 nan 8.360 nan 0.000 0.450 40 A N 0.345 122.997 122.820 -0.279 0.000 2.032 40 A HA -0.093 4.227 4.320 0.000 0.000 0.221 40 A C 2.085 179.365 177.584 -0.508 0.000 1.165 40 A CA 1.549 53.377 52.037 -0.348 0.000 0.645 40 A CB -0.459 18.396 19.000 -0.242 0.000 0.807 40 A HN 0.432 nan 8.150 nan 0.000 0.453 41 L N -2.550 118.378 121.223 -0.491 0.000 2.769 41 L HA 0.218 4.558 4.340 0.000 0.000 0.240 41 L C 0.070 176.795 176.870 -0.242 0.000 1.163 41 L CA -0.082 54.524 54.840 -0.390 0.000 0.962 41 L CB -0.624 41.223 42.059 -0.353 0.000 1.258 41 L HN 0.621 nan 8.230 nan 0.000 0.513 42 H N 0.085 119.080 119.070 -0.124 0.000 2.862 42 H HA -0.143 4.413 4.556 0.000 0.000 0.290 42 H C 0.151 175.412 175.328 -0.112 0.000 1.211 42 H CA 0.727 56.711 56.048 -0.108 0.000 1.140 42 H CB -1.526 28.185 29.762 -0.086 0.000 1.341 42 H HN 0.529 nan 8.280 nan 0.000 0.392 43 I N -2.326 118.204 120.570 -0.066 0.000 2.910 43 I HA 0.519 4.689 4.170 0.000 0.000 0.310 43 I C -0.157 175.880 176.117 -0.134 0.000 1.043 43 I CA -1.313 59.934 61.300 -0.088 0.000 1.053 43 I CB 2.022 40.011 38.000 -0.019 0.000 1.242 43 I HN 0.009 nan 8.210 nan 0.000 0.452 44 Q N 3.741 123.416 119.800 -0.207 0.000 2.274 44 Q HA 0.738 5.078 4.340 0.000 0.000 0.260 44 Q C -1.331 174.599 176.000 -0.117 0.000 0.974 44 Q CA -0.763 54.861 55.803 -0.299 0.000 0.876 44 Q CB 2.993 31.322 28.738 -0.682 0.000 1.297 44 Q HN 0.543 nan 8.270 nan 0.000 0.446 45 L N 1.034 122.279 121.223 0.037 0.000 2.401 45 L HA 0.623 4.963 4.340 0.000 0.000 0.266 45 L C -0.699 176.294 176.870 0.205 0.000 0.991 45 L CA -0.745 54.181 54.840 0.144 0.000 0.818 45 L CB 2.585 44.673 42.059 0.049 0.000 1.321 45 L HN 0.602 nan 8.230 nan 0.000 0.413 46 T N 1.664 116.253 114.554 0.058 0.000 2.824 46 T HA 0.607 4.957 4.350 0.000 0.000 0.282 46 T C -0.780 173.753 174.700 -0.279 0.000 0.993 46 T CA -0.343 61.798 62.100 0.068 0.000 0.967 46 T CB 0.966 69.963 68.868 0.215 0.000 0.960 46 T HN 0.087 nan 8.240 nan 0.000 0.441 47 F N 2.820 122.815 119.950 0.076 0.000 2.421 47 F HA 0.731 5.258 4.527 0.000 0.000 0.337 47 F C -0.294 175.587 175.800 0.135 0.000 1.105 47 F CA -1.192 56.831 58.000 0.037 0.000 1.049 47 F CB 1.159 40.122 39.000 -0.061 0.000 1.139 47 F HN 0.470 nan 8.300 nan 0.000 0.479 48 F N 3.687 123.698 119.950 0.102 0.000 2.574 48 F HA 0.422 4.949 4.527 0.000 0.000 0.313 48 F C -1.344 174.486 175.800 0.050 0.000 1.130 48 F CA -0.530 57.506 58.000 0.060 0.000 0.936 48 F CB 1.554 40.568 39.000 0.023 0.000 1.219 48 F HN 0.389 nan 8.300 nan 0.000 0.445 49 Q N 4.331 123.700 119.800 -0.717 0.000 2.353 49 Q HA 0.619 4.959 4.340 0.000 0.000 0.268 49 Q C -1.789 173.719 176.000 -0.820 0.000 1.045 49 Q CA -0.295 55.152 55.803 -0.594 0.000 0.811 49 Q CB 2.268 30.848 28.738 -0.263 0.000 1.305 49 Q HN 0.820 nan 8.270 nan 0.000 0.447 50 S N 2.637 118.037 115.700 -0.500 0.000 2.537 50 S HA 0.422 4.892 4.470 0.000 0.000 0.270 50 S C -0.325 174.233 174.600 -0.069 0.000 1.142 50 S CA -0.519 57.530 58.200 -0.252 0.000 0.870 50 S CB 0.952 64.061 63.200 -0.152 0.000 1.112 50 S HN 0.691 nan 8.310 nan 0.000 0.466 51 N N 1.595 120.313 118.700 0.030 0.000 2.398 51 N HA 0.070 4.810 4.740 0.000 0.000 0.188 51 N C -0.411 175.044 175.510 -0.092 0.000 1.122 51 N CA 0.386 53.420 53.050 -0.027 0.000 0.866 51 N CB -0.072 38.381 38.487 -0.058 0.000 0.970 51 N HN 0.598 nan 8.380 nan 0.000 0.462 52 H N 0.771 119.829 119.070 -0.020 0.000 2.604 52 H HA 0.063 4.619 4.556 0.000 0.000 0.306 52 H C 0.912 176.237 175.328 -0.006 0.000 1.075 52 H CA -0.178 55.870 56.048 -0.000 0.000 1.357 52 H CB 1.932 31.707 29.762 0.022 0.000 1.426 52 H HN 0.227 nan 8.280 nan 0.000 0.470 53 E N 3.447 123.673 120.200 0.043 0.000 2.086 53 E HA -0.191 4.159 4.350 0.000 0.000 0.200 53 E C 2.061 178.682 176.600 0.035 0.000 1.012 53 E CA 1.432 57.835 56.400 0.005 0.000 0.812 53 E CB -0.143 29.540 29.700 -0.028 0.000 0.743 53 E HN 0.922 nan 8.360 nan 0.000 0.453 54 G N 0.551 109.395 108.800 0.073 0.000 2.442 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 54 G C 1.213 176.142 174.900 0.048 0.000 1.141 54 G CA 1.050 46.182 45.100 0.054 0.000 0.763 54 G HN 0.262 nan 8.290 nan 0.000 0.554 55 D N 0.364 120.830 120.400 0.110 0.000 2.117 55 D HA -0.031 4.609 4.640 0.000 0.000 0.198 55 D C 2.708 179.110 176.300 0.170 0.000 0.982 55 D CA 0.318 54.410 54.000 0.155 0.000 0.828 55 D CB -0.176 40.789 40.800 0.275 0.000 0.967 55 D HN 0.262 nan 8.370 nan 0.000 0.464 56 L N 0.506 121.810 121.223 0.136 0.000 2.017 56 L HA -0.121 4.219 4.340 0.000 0.000 0.208 56 L C 2.559 179.421 176.870 -0.013 0.000 1.073 56 L CA 0.871 55.767 54.840 0.094 0.000 0.745 56 L CB -0.515 41.567 42.059 0.037 0.000 0.894 56 L HN 0.042 nan 8.230 nan 0.000 0.432 57 I N 0.087 120.611 120.570 -0.077 0.000 2.163 57 I HA -0.325 3.845 4.170 0.000 0.000 0.243 57 I C 2.241 178.114 176.117 -0.408 0.000 1.085 57 I CA 1.371 62.528 61.300 -0.238 0.000 1.347 57 I CB -0.481 37.395 38.000 -0.207 0.000 1.044 57 I HN 0.272 nan 8.210 nan 0.000 0.408 58 D N 1.106 121.371 120.400 -0.225 0.000 2.104 58 D HA -0.179 4.461 4.640 0.000 0.000 0.194 58 D C 2.255 178.497 176.300 -0.096 0.000 0.994 58 D CA 1.732 55.645 54.000 -0.146 0.000 0.830 58 D CB -0.244 40.521 40.800 -0.059 0.000 0.959 58 D HN 0.373 nan 8.370 nan 0.000 0.452 59 A N 0.495 123.271 122.820 -0.074 0.000 1.902 59 A HA -0.149 4.171 4.320 0.000 0.000 0.217 59 A C 2.408 179.997 177.584 0.009 0.000 1.181 59 A CA 1.020 53.026 52.037 -0.051 0.000 0.623 59 A CB -0.720 18.272 19.000 -0.014 0.000 0.818 59 A HN 0.206 nan 8.150 nan 0.000 0.443 60 I N -1.078 119.483 120.570 -0.016 0.000 2.179 60 I HA -0.287 3.883 4.170 0.000 0.000 0.242 60 I C 2.415 178.613 176.117 0.134 0.000 1.088 60 I CA 1.697 63.023 61.300 0.043 0.000 1.357 60 I CB -0.660 37.353 38.000 0.022 0.000 1.051 60 I HN 0.477 nan 8.210 nan 0.000 0.409 61 H N 0.378 119.467 119.070 0.032 0.000 2.289 61 H HA -0.211 4.345 4.556 0.000 0.000 0.296 61 H C 1.972 177.312 175.328 0.020 0.000 1.091 61 H CA 1.481 57.543 56.048 0.024 0.000 1.274 61 H CB -0.084 29.688 29.762 0.016 0.000 1.364 61 H HN 0.401 nan 8.280 nan 0.000 0.490 62 E N 0.421 120.704 120.200 0.139 0.000 2.347 62 E HA -0.060 4.290 4.350 0.000 0.000 0.196 62 E C 2.278 178.915 176.600 0.062 0.000 1.008 62 E CA 0.382 56.821 56.400 0.064 0.000 0.852 62 E CB 0.111 29.823 29.700 0.020 0.000 0.783 62 E HN 0.453 nan 8.360 nan 0.000 0.505 63 A N 1.286 124.185 122.820 0.131 0.000 1.933 63 A HA -0.257 4.063 4.320 0.000 0.000 0.218 63 A C 2.040 179.701 177.584 0.129 0.000 1.175 63 A CA 1.607 53.785 52.037 0.236 0.000 0.628 63 A CB -0.374 18.784 19.000 0.264 0.000 0.814 63 A HN 0.194 nan 8.150 nan 0.000 0.444 64 E N 0.360 120.612 120.200 0.087 0.000 2.147 64 E HA -0.226 4.124 4.350 0.000 0.000 0.199 64 E C 1.555 178.156 176.600 0.001 0.000 1.005 64 E CA 1.866 58.297 56.400 0.052 0.000 0.810 64 E CB -0.173 29.554 29.700 0.046 0.000 0.736 64 E HN 0.740 nan 8.360 nan 0.000 0.460 65 E N -1.149 119.027 120.200 -0.040 0.000 2.463 65 E HA 0.010 4.360 4.350 0.000 0.000 0.193 65 E C 1.277 177.781 176.600 -0.160 0.000 1.041 65 E CA 0.070 56.424 56.400 -0.077 0.000 0.879 65 E CB 0.388 30.047 29.700 -0.069 0.000 0.997 65 E HN 0.295 nan 8.360 nan 0.000 0.478 66 Q N -0.943 118.699 119.800 -0.264 0.000 2.237 66 Q HA 0.097 4.437 4.340 0.000 0.000 0.254 66 Q C -0.474 175.122 176.000 -0.673 0.000 0.771 66 Q CA -0.001 55.476 55.803 -0.543 0.000 0.958 66 Q CB 0.742 28.999 28.738 -0.803 0.000 1.202 66 Q HN 0.097 nan 8.270 nan 0.000 0.492 67 Y N -0.480 119.767 120.300 -0.088 0.000 2.630 67 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 67 Y C 0.828 176.744 175.900 0.027 0.000 1.051 67 Y CA -0.576 57.479 58.100 -0.075 0.000 1.121 67 Y CB 2.000 40.421 38.460 -0.064 0.000 1.299 67 Y HN -0.005 nan 8.280 nan 0.000 0.498 68 S N -1.167 114.700 115.700 0.278 0.000 2.578 68 S HA 0.619 5.089 4.470 0.000 0.000 0.231 68 S C 0.230 175.064 174.600 0.391 0.000 0.994 68 S CA 0.071 58.431 58.200 0.266 0.000 0.956 68 S CB 0.418 63.735 63.200 0.194 0.000 0.870 68 S HN 1.029 nan 8.310 nan 0.000 0.494 69 G N 0.796 109.875 108.800 0.466 0.000 2.461 69 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 69 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 69 G C -1.863 173.132 174.900 0.160 0.000 1.528 69 G CA -0.920 44.336 45.100 0.260 0.000 0.806 69 G HN 0.227 nan 8.290 nan 0.000 0.537 70 I N 0.715 121.303 120.570 0.030 0.000 2.498 70 I HA 0.425 4.595 4.170 0.000 0.000 0.290 70 I C -0.411 175.678 176.117 -0.046 0.000 1.032 70 I CA -1.212 60.078 61.300 -0.016 0.000 1.073 70 I CB 2.331 40.330 38.000 -0.002 0.000 1.251 70 I HN 0.187 nan 8.210 nan 0.000 0.426 71 V N 6.714 126.601 119.914 -0.045 0.000 2.333 71 V HA 0.296 4.416 4.120 0.000 0.000 0.274 71 V C -0.340 175.750 176.094 -0.007 0.000 1.028 71 V CA -0.529 61.756 62.300 -0.026 0.000 0.851 71 V CB 1.507 33.353 31.823 0.037 0.000 1.000 71 V HN 0.393 nan 8.190 nan 0.000 0.456 72 L N 5.498 126.689 121.223 -0.054 0.000 2.294 72 L HA 0.598 4.938 4.340 0.000 0.000 0.283 72 L C -0.210 176.564 176.870 -0.161 0.000 1.015 72 L CA 0.047 54.845 54.840 -0.070 0.000 0.831 72 L CB 1.272 43.292 42.059 -0.065 0.000 1.217 72 L HN 0.592 nan 8.230 nan 0.000 0.420 73 N N 6.971 125.588 118.700 -0.139 0.000 2.707 73 N HA 0.436 5.176 4.740 0.000 0.000 0.235 73 N C -2.200 173.210 175.510 -0.166 0.000 1.028 73 N CA -2.169 50.722 53.050 -0.265 0.000 0.906 73 N CB 1.468 39.848 38.487 -0.179 0.000 1.131 73 N HN 0.395 nan 8.380 nan 0.000 0.509 74 P HA 0.167 nan 4.420 nan 0.000 0.249 74 P C 0.746 178.003 177.300 -0.073 0.000 1.229 74 P CA 0.418 63.453 63.100 -0.108 0.000 0.788 74 P CB 0.062 31.690 31.700 -0.120 0.000 1.072 75 G N 1.023 109.810 108.800 -0.021 0.000 2.562 75 G HA2 -0.273 3.687 3.960 0.000 0.000 0.250 75 G HA3 -0.273 3.687 3.960 0.000 0.000 0.250 75 G C 1.058 175.975 174.900 0.029 0.000 1.269 75 G CA 0.101 45.225 45.100 0.041 0.000 0.919 75 G HN 0.299 nan 8.290 nan 0.000 0.574 76 A N -0.632 122.227 122.820 0.063 0.000 2.172 76 A HA 0.300 4.620 4.320 0.000 0.000 0.216 76 A C 2.519 180.081 177.584 -0.036 0.000 1.154 76 A CA 1.912 54.035 52.037 0.143 0.000 0.701 76 A CB -0.376 18.836 19.000 0.353 0.000 0.789 76 A HN 0.989 nan 8.150 nan 0.000 0.465 77 L N -0.704 120.377 121.223 -0.237 0.000 2.353 77 L HA -0.136 4.204 4.340 0.000 0.000 0.220 77 L C 2.719 179.318 176.870 -0.451 0.000 1.133 77 L CA 1.032 55.551 54.840 -0.536 0.000 0.798 77 L CB -0.440 41.378 42.059 -0.401 0.000 0.922 77 L HN 0.495 nan 8.230 nan 0.000 0.445 78 S N -0.446 115.003 115.700 -0.419 0.000 2.387 78 S HA -0.206 4.264 4.470 0.000 0.000 0.230 78 S C 1.889 176.269 174.600 -0.367 0.000 1.035 78 S CA 1.241 59.191 58.200 -0.418 0.000 1.014 78 S CB -0.250 62.601 63.200 -0.582 0.000 0.836 78 S HN 0.532 nan 8.310 nan 0.000 0.466 79 H N -0.931 118.168 119.070 0.048 0.000 2.551 79 H HA 0.117 4.673 4.556 0.000 0.000 0.266 79 H C 1.126 176.527 175.328 0.122 0.000 0.977 79 H CA 1.284 57.405 56.048 0.122 0.000 1.163 79 H CB -0.213 29.714 29.762 0.275 0.000 1.381 79 H HN 0.907 nan 8.280 nan 0.000 0.581 80 Y N -3.076 117.153 120.300 -0.118 0.000 2.772 80 Y HA 0.352 4.902 4.550 0.000 0.000 0.287 80 Y C 0.504 176.217 175.900 -0.312 0.000 0.985 80 Y CA -0.371 57.592 58.100 -0.228 0.000 1.207 80 Y CB 0.138 38.550 38.460 -0.080 0.000 1.425 80 Y HN -0.089 nan 8.280 nan 0.000 0.587 81 S N 1.635 117.066 115.700 -0.449 0.000 3.072 81 S HA 0.214 4.684 4.470 0.000 0.000 0.306 81 S C 0.253 174.739 174.600 -0.190 0.000 1.207 81 S CA -0.406 57.599 58.200 -0.326 0.000 1.008 81 S CB -0.692 62.286 63.200 -0.370 0.000 1.390 81 S HN 0.482 nan 8.310 nan 0.000 0.523 82 Y N 2.471 122.780 120.300 0.015 0.000 2.439 82 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 82 Y C 2.427 178.339 175.900 0.021 0.000 1.130 82 Y CA 0.749 58.866 58.100 0.028 0.000 1.254 82 Y CB -0.128 38.360 38.460 0.047 0.000 1.000 82 Y HN 0.779 nan 8.280 nan 0.000 0.554 83 A N 0.375 123.276 122.820 0.135 0.000 1.902 83 A HA -0.155 4.165 4.320 0.000 0.000 0.217 83 A C 2.125 179.738 177.584 0.048 0.000 1.181 83 A CA 1.561 53.650 52.037 0.087 0.000 0.623 83 A CB -0.835 18.201 19.000 0.059 0.000 0.818 83 A HN 0.490 nan 8.150 nan 0.000 0.443 84 I N -1.207 119.362 120.570 -0.001 0.000 2.353 84 I HA -0.199 3.971 4.170 0.000 0.000 0.248 84 I C 2.653 178.783 176.117 0.021 0.000 1.119 84 I CA 1.227 62.519 61.300 -0.014 0.000 1.417 84 I CB -0.337 37.624 38.000 -0.065 0.000 1.078 84 I HN 0.378 nan 8.210 nan 0.000 0.421 85 R N 1.251 121.773 120.500 0.037 0.000 2.115 85 R HA -0.257 4.083 4.340 0.000 0.000 0.239 85 R C 1.781 178.135 176.300 0.089 0.000 1.133 85 R CA 2.506 58.650 56.100 0.074 0.000 0.935 85 R CB -0.326 30.056 30.300 0.136 0.000 0.853 85 R HN 0.255 nan 8.270 nan 0.000 0.433 86 D N -0.135 120.329 120.400 0.107 0.000 2.218 86 D HA -0.083 4.557 4.640 0.000 0.000 0.204 86 D C 1.637 178.009 176.300 0.119 0.000 0.976 86 D CA 1.241 55.302 54.000 0.102 0.000 0.853 86 D CB -0.146 40.715 40.800 0.102 0.000 0.939 86 D HN 0.431 nan 8.370 nan 0.000 0.481 87 A N 0.297 123.199 122.820 0.137 0.000 1.877 87 A HA -0.140 4.180 4.320 0.000 0.000 0.216 87 A C 2.480 180.153 177.584 0.148 0.000 1.186 87 A CA 1.213 53.368 52.037 0.197 0.000 0.620 87 A CB -0.772 18.281 19.000 0.089 0.000 0.822 87 A HN 0.139 nan 8.150 nan 0.000 0.443 88 V N -0.173 119.795 119.914 0.091 0.000 2.332 88 V HA -0.247 3.873 4.120 0.000 0.000 0.248 88 V C 2.718 178.855 176.094 0.072 0.000 1.055 88 V CA 2.401 64.745 62.300 0.073 0.000 1.038 88 V CB -0.889 30.963 31.823 0.049 0.000 0.651 88 V HN 0.540 nan 8.190 nan 0.000 0.450 89 S N 0.294 116.036 115.700 0.070 0.000 2.447 89 S HA -0.131 4.340 4.470 0.000 0.000 0.233 89 S C 2.049 176.680 174.600 0.052 0.000 1.006 89 S CA 1.425 59.660 58.200 0.058 0.000 0.957 89 S CB -0.263 62.970 63.200 0.056 0.000 0.773 89 S HN 0.836 nan 8.310 nan 0.000 0.507 90 S N 0.881 116.617 115.700 0.061 0.000 2.593 90 S HA 0.207 4.677 4.470 0.000 0.000 0.217 90 S C 0.531 175.147 174.600 0.027 0.000 0.966 90 S CA -0.571 57.647 58.200 0.030 0.000 0.914 90 S CB -0.660 62.542 63.200 0.003 0.000 0.776 90 S HN 0.581 nan 8.310 nan 0.000 0.523 91 I N -1.053 119.550 120.570 0.055 0.000 2.750 91 I HA 0.643 4.813 4.170 0.000 0.000 0.308 91 I C 0.962 177.110 176.117 0.052 0.000 1.016 91 I CA -0.737 60.597 61.300 0.057 0.000 1.098 91 I CB 1.986 40.038 38.000 0.085 0.000 1.279 91 I HN 0.046 nan 8.210 nan 0.000 0.454 92 S N 3.934 119.663 115.700 0.049 0.000 2.503 92 S HA 0.293 4.763 4.470 0.000 0.000 0.217 92 S C 0.676 175.312 174.600 0.060 0.000 0.999 92 S CA -0.364 57.864 58.200 0.047 0.000 0.914 92 S CB -0.470 62.752 63.200 0.038 0.000 0.782 92 S HN 0.573 nan 8.310 nan 0.000 0.520 93 L N 2.813 124.080 121.223 0.074 0.000 2.452 93 L HA 0.355 4.695 4.340 0.000 0.000 0.267 93 L C -2.167 174.752 176.870 0.083 0.000 1.188 93 L CA -1.974 52.919 54.840 0.089 0.000 0.821 93 L CB -0.212 41.915 42.059 0.113 0.000 1.102 93 L HN 0.091 nan 8.230 nan 0.000 0.470 94 P HA 0.181 nan 4.420 nan 0.000 0.281 94 P C -0.971 176.373 177.300 0.073 0.000 1.252 94 P CA -0.147 63.009 63.100 0.092 0.000 0.778 94 P CB 1.347 33.111 31.700 0.107 0.000 0.895 95 V N 4.346 124.295 119.914 0.058 0.000 2.540 95 V HA 0.316 4.436 4.120 0.000 0.000 0.302 95 V C 0.176 176.269 176.094 -0.002 0.000 1.035 95 V CA -0.778 61.536 62.300 0.022 0.000 0.873 95 V CB 2.341 34.175 31.823 0.019 0.000 0.992 95 V HN 0.267 nan 8.190 nan 0.000 0.428 96 V N 3.513 123.406 119.914 -0.035 0.000 2.459 96 V HA 0.440 4.560 4.120 0.000 0.000 0.295 96 V C -0.003 176.030 176.094 -0.102 0.000 1.029 96 V CA -0.625 61.624 62.300 -0.085 0.000 0.874 96 V CB 1.720 33.481 31.823 -0.104 0.000 0.985 96 V HN 0.957 nan 8.190 nan 0.000 0.438 97 E N 3.379 123.514 120.200 -0.108 0.000 2.227 97 E HA 0.616 4.966 4.350 0.000 0.000 0.282 97 E C -1.532 174.948 176.600 -0.199 0.000 1.015 97 E CA -0.336 55.982 56.400 -0.137 0.000 0.823 97 E CB 1.765 31.426 29.700 -0.066 0.000 1.081 97 E HN 0.497 nan 8.360 nan 0.000 0.396 98 V N 5.023 124.722 119.914 -0.358 0.000 2.735 98 V HA 0.376 4.496 4.120 0.000 0.000 0.310 98 V C -0.842 174.856 176.094 -0.660 0.000 1.061 98 V CA -0.771 61.272 62.300 -0.429 0.000 0.913 98 V CB 2.066 33.567 31.823 -0.536 0.000 1.005 98 V HN 0.716 nan 8.190 nan 0.000 0.428 99 H N 4.422 123.345 119.070 -0.245 0.000 2.877 99 H HA 0.359 4.915 4.556 0.000 0.000 0.347 99 H C -0.010 175.207 175.328 -0.185 0.000 1.042 99 H CA -0.543 55.388 56.048 -0.195 0.000 1.276 99 H CB 2.380 32.045 29.762 -0.161 0.000 1.681 99 H HN 0.411 nan 8.280 nan 0.000 0.521 100 L N 1.871 123.059 121.223 -0.059 0.000 2.005 100 L HA -0.110 4.230 4.340 0.000 0.000 0.207 100 L C 1.397 178.250 176.870 -0.028 0.000 1.072 100 L CA 1.257 56.069 54.840 -0.048 0.000 0.744 100 L CB -0.323 41.733 42.059 -0.005 0.000 0.895 100 L HN 0.503 nan 8.230 nan 0.000 0.433 101 S N -0.524 115.165 115.700 -0.019 0.000 2.614 101 S HA 0.106 4.576 4.470 0.000 0.000 0.265 101 S C 0.330 174.878 174.600 -0.087 0.000 1.303 101 S CA -0.732 57.443 58.200 -0.041 0.000 1.000 101 S CB 0.486 63.663 63.200 -0.038 0.000 0.935 101 S HN 0.228 nan 8.310 nan 0.000 0.551 102 N N 1.325 119.972 118.700 -0.089 0.000 2.466 102 N HA 0.126 4.866 4.740 0.000 0.000 0.263 102 N C 0.913 176.295 175.510 -0.214 0.000 1.178 102 N CA -0.246 52.727 53.050 -0.128 0.000 0.983 102 N CB -0.667 37.788 38.487 -0.054 0.000 1.331 102 N HN 0.697 nan 8.380 nan 0.000 0.500 103 L N 2.656 123.641 121.223 -0.397 0.000 2.043 103 L HA -0.250 4.090 4.340 0.000 0.000 0.212 103 L C 1.255 177.896 176.870 -0.382 0.000 1.075 103 L CA 1.384 55.955 54.840 -0.448 0.000 0.752 103 L CB -0.563 41.105 42.059 -0.652 0.000 0.891 103 L HN 0.600 nan 8.230 nan 0.000 0.432 104 Y N -0.302 119.845 120.300 -0.255 0.000 2.483 104 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 104 Y C 2.329 178.034 175.900 -0.325 0.000 1.143 104 Y CA 0.235 58.021 58.100 -0.524 0.000 1.289 104 Y CB -0.327 37.896 38.460 -0.395 0.000 0.983 104 Y HN 0.187 nan 8.280 nan 0.000 0.556 105 A N -0.224 122.582 122.820 -0.024 0.000 2.348 105 A HA 0.218 4.538 4.320 0.000 0.000 0.224 105 A C 1.064 178.669 177.584 0.035 0.000 1.227 105 A CA -0.293 51.753 52.037 0.014 0.000 0.885 105 A CB 0.021 19.018 19.000 -0.005 0.000 0.933 105 A HN 0.235 nan 8.150 nan 0.000 0.506 106 R N -0.107 120.418 120.500 0.041 0.000 2.917 106 R HA 0.464 4.804 4.340 0.000 0.000 0.220 106 R C -0.604 175.665 176.300 -0.051 0.000 1.485 106 R CA -0.965 55.119 56.100 -0.028 0.000 1.037 106 R CB 0.040 30.271 30.300 -0.114 0.000 1.929 106 R HN 0.209 nan 8.270 nan 0.000 0.526 107 E N 1.489 121.560 120.200 -0.214 0.000 2.459 107 E HA -0.140 4.211 4.350 0.000 0.000 0.264 107 E C 0.639 176.868 176.600 -0.619 0.000 1.055 107 E CA 0.337 56.547 56.400 -0.317 0.000 0.957 107 E CB 0.366 29.889 29.700 -0.295 0.000 0.952 107 E HN 0.517 nan 8.360 nan 0.000 0.448 108 E N 1.575 121.437 120.200 -0.564 0.000 2.118 108 E HA -0.232 4.118 4.350 0.000 0.000 0.195 108 E C 1.578 177.816 176.600 -0.603 0.000 0.992 108 E CA 1.225 57.140 56.400 -0.808 0.000 0.804 108 E CB -0.138 29.341 29.700 -0.368 0.000 0.741 108 E HN 0.685 nan 8.360 nan 0.000 0.458 109 F N 0.371 120.112 119.950 -0.349 0.000 2.408 109 F HA -0.009 4.518 4.527 0.000 0.000 0.300 109 F C 1.631 177.142 175.800 -0.481 0.000 1.090 109 F CA 0.647 58.474 58.000 -0.287 0.000 1.427 109 F CB -0.300 38.580 39.000 -0.201 0.000 1.070 109 F HN -0.152 nan 8.300 nan 0.000 0.549 110 R N -0.258 119.549 120.500 -1.155 0.000 2.310 110 R HA 0.084 4.424 4.340 0.000 0.000 0.202 110 R C 0.933 176.990 176.300 -0.405 0.000 0.933 110 R CA 0.482 55.880 56.100 -1.171 0.000 1.054 110 R CB -0.719 29.026 30.300 -0.925 0.000 0.985 110 R HN 0.570 nan 8.270 nan 0.000 0.489 111 H N 0.236 119.125 119.070 -0.302 0.000 2.539 111 H HA 0.058 4.614 4.556 0.000 0.000 0.267 111 H C 0.461 175.849 175.328 0.100 0.000 0.982 111 H CA -0.135 55.915 56.048 0.002 0.000 1.146 111 H CB 0.525 30.311 29.762 0.040 0.000 1.382 111 H HN 0.083 nan 8.280 nan 0.000 0.577 112 Q N 1.186 121.087 119.800 0.169 0.000 2.331 112 Q HA 0.252 4.592 4.340 0.000 0.000 0.272 112 Q C -1.484 174.659 176.000 0.239 0.000 1.062 112 Q CA -0.710 55.206 55.803 0.188 0.000 0.806 112 Q CB 2.496 31.324 28.738 0.151 0.000 1.312 112 Q HN 0.017 nan 8.270 nan 0.000 0.431 113 S N 2.004 117.809 115.700 0.175 0.000 2.437 113 S HA 0.369 4.839 4.470 0.000 0.000 0.305 113 S C 0.825 175.471 174.600 0.076 0.000 1.109 113 S CA -0.137 58.134 58.200 0.119 0.000 1.099 113 S CB 0.871 64.122 63.200 0.086 0.000 1.004 113 S HN 0.641 nan 8.310 nan 0.000 0.475 114 V N 4.513 124.430 119.914 0.005 0.000 3.541 114 V HA 0.234 4.354 4.120 0.000 0.000 0.267 114 V C 1.394 177.508 176.094 0.032 0.000 1.213 114 V CA 0.789 63.088 62.300 -0.002 0.000 1.149 114 V CB -0.862 30.788 31.823 -0.288 0.000 0.822 114 V HN 0.872 nan 8.190 nan 0.000 0.462 115 I N 1.218 121.789 120.570 0.002 0.000 2.480 115 I HA 0.076 4.246 4.170 0.000 0.000 0.251 115 I C 2.880 179.017 176.117 0.033 0.000 1.124 115 I CA 1.141 62.450 61.300 0.015 0.000 1.444 115 I CB -0.529 37.461 38.000 -0.017 0.000 1.098 115 I HN 0.321 nan 8.210 nan 0.000 0.428 116 A N 1.731 124.574 122.820 0.039 0.000 1.978 116 A HA -0.103 4.217 4.320 0.000 0.000 0.220 116 A C 0.029 177.635 177.584 0.038 0.000 1.170 116 A CA 1.543 53.602 52.037 0.037 0.000 0.636 116 A CB -1.834 17.196 19.000 0.050 0.000 0.810 116 A HN 0.276 nan 8.150 nan 0.000 0.448 117 P HA -0.115 nan 4.420 nan 0.000 0.218 117 P C 1.304 178.630 177.300 0.044 0.000 1.148 117 P CA 1.841 64.971 63.100 0.050 0.000 0.822 117 P CB -0.157 31.583 31.700 0.068 0.000 0.784 118 V N -5.593 114.349 119.914 0.046 0.000 3.621 118 V HA 0.518 4.638 4.120 0.000 0.000 0.285 118 V C 0.880 176.995 176.094 0.036 0.000 1.346 118 V CA 0.008 62.334 62.300 0.044 0.000 1.104 118 V CB -0.900 30.954 31.823 0.053 0.000 0.913 118 V HN -0.052 nan 8.190 nan 0.000 0.432 119 A N 0.755 123.591 122.820 0.025 0.000 2.246 119 A HA 0.544 4.864 4.320 0.000 0.000 0.291 119 A C 1.387 178.975 177.584 0.008 0.000 1.103 119 A CA -0.352 51.694 52.037 0.015 0.000 0.844 119 A CB 0.527 19.526 19.000 -0.003 0.000 1.136 119 A HN 0.152 nan 8.150 nan 0.000 0.500 120 K N -0.311 120.091 120.400 0.004 0.000 2.057 120 K HA 0.047 4.367 4.320 0.000 0.000 0.207 120 K C 0.969 177.517 176.600 -0.087 0.000 1.049 120 K CA 1.468 57.751 56.287 -0.007 0.000 0.931 120 K CB -0.282 32.245 32.500 0.045 0.000 0.714 120 K HN 0.920 nan 8.250 nan 0.000 0.440 121 G N -0.464 108.261 108.800 -0.124 0.000 2.427 121 G HA2 0.289 4.249 3.960 0.000 0.000 0.306 121 G HA3 0.289 4.249 3.960 0.000 0.000 0.306 121 G C -1.895 172.935 174.900 -0.118 0.000 1.280 121 G CA -0.619 44.395 45.100 -0.143 0.000 0.837 121 G HN 0.048 nan 8.290 nan 0.000 0.482 122 Q N -0.807 118.933 119.800 -0.100 0.000 2.353 122 Q HA 0.629 4.969 4.340 0.000 0.000 0.275 122 Q C -1.767 174.200 176.000 -0.056 0.000 1.029 122 Q CA -0.733 55.033 55.803 -0.062 0.000 0.848 122 Q CB 2.302 31.047 28.738 0.012 0.000 1.390 122 Q HN 0.561 nan 8.270 nan 0.000 0.401 123 I N 3.235 123.764 120.570 -0.067 0.000 2.389 123 I HA 0.537 4.707 4.170 0.000 0.000 0.288 123 I C -0.858 175.235 176.117 -0.041 0.000 0.999 123 I CA -0.998 60.266 61.300 -0.060 0.000 1.129 123 I CB 1.885 39.824 38.000 -0.101 0.000 1.288 123 I HN 0.319 nan 8.210 nan 0.000 0.444 124 V N 4.503 124.412 119.914 -0.009 0.000 2.709 124 V HA 0.704 4.824 4.120 0.000 0.000 0.308 124 V C 0.706 176.778 176.094 -0.036 0.000 1.062 124 V CA 0.094 62.375 62.300 -0.031 0.000 0.901 124 V CB 1.575 33.339 31.823 -0.098 0.000 1.003 124 V HN 1.053 nan 8.190 nan 0.000 0.425 125 G N 3.520 112.287 108.800 -0.055 0.000 2.213 125 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 125 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 125 G C 0.409 175.291 174.900 -0.029 0.000 0.991 125 G CA 0.242 45.318 45.100 -0.041 0.000 0.629 125 G HN 0.650 nan 8.290 nan 0.000 0.517 126 L N 1.472 122.673 121.223 -0.037 0.000 2.653 126 L HA 0.467 4.807 4.340 0.000 0.000 0.232 126 L C 1.778 178.630 176.870 -0.031 0.000 1.169 126 L CA 0.201 55.023 54.840 -0.031 0.000 0.951 126 L CB -0.732 41.308 42.059 -0.032 0.000 1.181 126 L HN 0.948 nan 8.230 nan 0.000 0.460 127 G N 0.757 109.538 108.800 -0.031 0.000 2.692 127 G HA2 -0.349 3.611 3.960 0.000 0.000 0.248 127 G HA3 -0.349 3.611 3.960 0.000 0.000 0.248 127 G C 0.876 175.776 174.900 -0.000 0.000 1.340 127 G CA 0.020 45.112 45.100 -0.012 0.000 0.896 127 G HN 0.301 nan 8.290 nan 0.000 0.570 128 A N -1.066 121.787 122.820 0.056 0.000 2.131 128 A HA 0.032 4.352 4.320 0.000 0.000 0.220 128 A C 2.114 179.765 177.584 0.113 0.000 1.158 128 A CA 2.542 54.675 52.037 0.159 0.000 0.665 128 A CB -0.434 18.644 19.000 0.130 0.000 0.795 128 A HN 1.269 nan 8.150 nan 0.000 0.460 129 E N 0.127 120.339 120.200 0.020 0.000 2.265 129 E HA -0.055 4.295 4.350 0.000 0.000 0.196 129 E C 1.866 178.439 176.600 -0.046 0.000 0.996 129 E CA 1.223 57.605 56.400 -0.031 0.000 0.832 129 E CB -0.662 29.020 29.700 -0.030 0.000 0.756 129 E HN 0.439 nan 8.360 nan 0.000 0.491 130 G N -0.822 107.941 108.800 -0.062 0.000 2.432 130 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 130 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 130 G C 1.146 175.967 174.900 -0.132 0.000 1.135 130 G CA 0.884 45.911 45.100 -0.121 0.000 0.767 130 G HN 0.358 nan 8.290 nan 0.000 0.550 131 Y N 0.743 120.990 120.300 -0.088 0.000 2.181 131 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 131 Y C 2.960 178.790 175.900 -0.118 0.000 1.146 131 Y CA 1.619 59.671 58.100 -0.080 0.000 1.164 131 Y CB 0.042 38.472 38.460 -0.050 0.000 0.982 131 Y HN 0.112 nan 8.280 nan 0.000 0.515 132 K N 0.020 120.373 120.400 -0.079 0.000 2.025 132 K HA -0.134 4.186 4.320 0.000 0.000 0.207 132 K C 1.939 178.491 176.600 -0.079 0.000 1.049 132 K CA 1.289 57.340 56.287 -0.394 0.000 0.933 132 K CB -0.337 31.627 32.500 -0.893 0.000 0.714 132 K HN 0.264 nan 8.250 nan 0.000 0.438 133 L N 0.632 121.831 121.223 -0.041 0.000 2.042 133 L HA -0.230 4.110 4.340 0.000 0.000 0.210 133 L C 2.622 179.530 176.870 0.064 0.000 1.076 133 L CA 1.317 56.177 54.840 0.033 0.000 0.749 133 L CB -0.721 41.338 42.059 -0.000 0.000 0.893 133 L HN 0.234 nan 8.230 nan 0.000 0.432 134 A N -0.292 122.540 122.820 0.020 0.000 1.902 134 A HA -0.151 4.169 4.320 0.000 0.000 0.217 134 A C 2.348 179.960 177.584 0.047 0.000 1.181 134 A CA 1.799 53.850 52.037 0.024 0.000 0.623 134 A CB -0.854 18.125 19.000 -0.036 0.000 0.818 134 A HN 0.196 nan 8.150 nan 0.000 0.443 135 V N -0.028 119.925 119.914 0.064 0.000 2.407 135 V HA -0.267 3.853 4.120 0.000 0.000 0.248 135 V C 2.647 178.811 176.094 0.117 0.000 1.055 135 V CA 2.234 64.570 62.300 0.060 0.000 1.049 135 V CB -0.795 31.198 31.823 0.284 0.000 0.662 135 V HN 0.526 nan 8.190 nan 0.000 0.455 136 R N -1.220 119.405 120.500 0.208 0.000 2.092 136 R HA -0.181 4.159 4.340 0.000 0.000 0.231 136 R C 2.329 178.697 176.300 0.114 0.000 1.119 136 R CA 1.944 58.157 56.100 0.187 0.000 0.970 136 R CB -0.487 29.945 30.300 0.220 0.000 0.864 136 R HN 0.679 nan 8.270 nan 0.000 0.440 137 Y N 1.124 121.431 120.300 0.011 0.000 2.145 137 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 137 Y C 1.872 177.746 175.900 -0.042 0.000 1.145 137 Y CA 1.237 59.329 58.100 -0.012 0.000 1.148 137 Y CB -0.191 38.252 38.460 -0.027 0.000 0.981 137 Y HN -0.096 nan 8.280 nan 0.000 0.507 138 L N 0.485 121.606 121.223 -0.170 0.000 2.079 138 L HA -0.238 4.102 4.340 0.000 0.000 0.210 138 L C 2.350 179.114 176.870 -0.177 0.000 1.081 138 L CA 1.536 56.172 54.840 -0.340 0.000 0.752 138 L CB -1.307 40.330 42.059 -0.704 0.000 0.896 138 L HN 0.404 nan 8.230 nan 0.000 0.433 139 L N -0.928 120.284 121.223 -0.019 0.000 2.046 139 L HA -0.215 4.125 4.340 0.000 0.000 0.208 139 L C 2.486 179.355 176.870 -0.002 0.000 1.077 139 L CA 1.544 56.451 54.840 0.113 0.000 0.747 139 L CB -0.816 41.328 42.059 0.143 0.000 0.896 139 L HN 0.431 nan 8.230 nan 0.000 0.432 140 S N -1.723 113.916 115.700 -0.103 0.000 2.547 140 S HA -0.066 4.404 4.470 0.000 0.000 0.235 140 S C 1.095 175.576 174.600 -0.199 0.000 0.980 140 S CA 0.365 58.481 58.200 -0.140 0.000 0.941 140 S CB -0.078 63.037 63.200 -0.141 0.000 0.763 140 S HN 0.309 nan 8.310 nan 0.000 0.532 141 Q N 0.000 119.657 119.800 -0.239 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.682 55.803 -0.202 0.000 1.022 141 Q CB 0.000 28.559 28.738 -0.298 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481