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_T DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI 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 0.000 177.091 177.300 -0.348 0.000 1.155 1 P CA 0.000 62.948 63.100 -0.254 0.000 0.800 1 P CB 0.000 31.494 31.700 -0.343 0.000 0.726 2 H N -0.330 118.442 119.070 -0.496 0.000 2.906 2 H HA 0.611 5.167 4.556 0.000 0.000 0.324 2 H C -1.163 174.025 175.328 -0.233 0.000 0.973 2 H CA -0.520 55.344 56.048 -0.306 0.000 1.321 2 H CB 0.705 30.437 29.762 -0.050 0.000 1.535 2 H HN 0.151 nan 8.280 nan 0.000 0.518 3 F N 3.904 123.961 119.950 0.179 0.000 2.538 3 F HA 0.320 4.847 4.527 0.000 0.000 0.325 3 F C -0.430 175.134 175.800 -0.394 0.000 1.066 3 F CA -1.161 56.791 58.000 -0.081 0.000 0.946 3 F CB 2.060 41.040 39.000 -0.032 0.000 1.199 3 F HN 0.242 nan 8.300 nan 0.000 0.473 4 L N 4.232 125.207 121.223 -0.412 0.000 2.272 4 L HA 0.445 4.785 4.340 0.000 0.000 0.289 4 L C -1.001 175.697 176.870 -0.286 0.000 1.032 4 L CA -0.754 53.695 54.840 -0.651 0.000 0.810 4 L CB 0.859 42.400 42.059 -0.863 0.000 1.205 4 L HN 0.470 nan 8.230 nan 0.000 0.422 5 I N 6.945 127.343 120.570 -0.286 0.000 2.310 5 I HA 0.256 4.426 4.170 0.000 0.000 0.287 5 I C -0.009 176.103 176.117 -0.007 0.000 1.073 5 I CA -0.199 61.015 61.300 -0.143 0.000 1.216 5 I CB 0.986 38.817 38.000 -0.282 0.000 1.415 5 I HN 0.487 nan 8.210 nan 0.000 0.480 6 L N 6.938 128.182 121.223 0.034 0.000 2.282 6 L HA 0.453 4.793 4.340 0.000 0.000 0.288 6 L C -0.361 176.557 176.870 0.080 0.000 1.033 6 L CA -0.290 54.603 54.840 0.089 0.000 0.807 6 L CB 0.950 43.048 42.059 0.066 0.000 1.209 6 L HN 0.514 nan 8.230 nan 0.000 0.423 7 N N 2.861 121.595 118.700 0.055 0.000 2.314 7 N HA 0.421 5.161 4.740 0.000 0.000 0.294 7 N C -0.067 175.422 175.510 -0.034 0.000 1.029 7 N CA -0.288 52.778 53.050 0.027 0.000 0.845 7 N CB 2.399 40.910 38.487 0.040 0.000 1.321 7 N HN 0.715 nan 8.380 nan 0.000 0.481 8 G N 1.209 109.992 108.800 -0.029 0.000 2.509 8 G HA2 0.379 4.339 3.960 0.000 0.000 0.269 8 G HA3 0.379 4.339 3.960 0.000 0.000 0.269 8 G C -2.559 172.314 174.900 -0.044 0.000 1.416 8 G CA -0.958 44.117 45.100 -0.041 0.000 1.052 8 G HN 0.283 nan 8.290 nan 0.000 0.542 9 P HA 0.056 nan 4.420 nan 0.000 0.265 9 P C -0.216 177.070 177.300 -0.022 0.000 1.193 9 P CA 0.217 63.296 63.100 -0.035 0.000 0.765 9 P CB 0.537 32.221 31.700 -0.026 0.000 0.823 10 N N 0.101 118.778 118.700 -0.038 0.000 2.936 10 N HA -0.141 4.599 4.740 0.000 0.000 0.236 10 N C 0.848 176.321 175.510 -0.062 0.000 0.930 10 N CA 0.887 53.907 53.050 -0.049 0.000 0.966 10 N CB -1.887 36.579 38.487 -0.035 0.000 1.090 10 N HN 0.206 nan 8.380 nan 0.000 0.592 11 V N 1.921 121.809 119.914 -0.043 0.000 2.667 11 V HA -0.156 3.964 4.120 0.000 0.000 0.252 11 V C 2.179 178.244 176.094 -0.049 0.000 1.065 11 V CA 1.892 64.176 62.300 -0.028 0.000 1.083 11 V CB -0.353 31.477 31.823 0.011 0.000 0.692 11 V HN 0.511 nan 8.190 nan 0.000 0.468 12 N N 0.951 119.612 118.700 -0.065 0.000 2.453 12 N HA -0.182 4.558 4.740 0.000 0.000 0.183 12 N C 1.529 176.992 175.510 -0.079 0.000 1.041 12 N CA 0.869 53.875 53.050 -0.074 0.000 0.900 12 N CB -0.331 38.111 38.487 -0.076 0.000 0.961 12 N HN 0.354 nan 8.380 nan 0.000 0.443 13 R N -0.112 120.331 120.500 -0.094 0.000 2.317 13 R HA 0.199 4.539 4.340 0.000 0.000 0.208 13 R C 0.105 176.318 176.300 -0.146 0.000 0.914 13 R CA -0.643 55.389 56.100 -0.112 0.000 1.060 13 R CB -0.396 29.831 30.300 -0.121 0.000 1.015 13 R HN 0.164 nan 8.270 nan 0.000 0.498 14 L N 0.721 121.861 121.223 -0.138 0.000 2.554 14 L HA -0.009 4.331 4.340 0.000 0.000 0.293 14 L C 1.613 178.433 176.870 -0.083 0.000 1.252 14 L CA 1.825 56.584 54.840 -0.135 0.000 0.862 14 L CB -0.204 41.825 42.059 -0.051 0.000 1.113 14 L HN 0.649 nan 8.230 nan 0.000 0.510 15 G N 2.015 110.781 108.800 -0.057 0.000 2.225 15 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 15 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 15 G C 1.224 176.112 174.900 -0.020 0.000 0.988 15 G CA 0.745 45.839 45.100 -0.009 0.000 0.625 15 G HN 0.690 nan 8.290 nan 0.000 0.527 16 S N 0.299 115.964 115.700 -0.059 0.000 2.522 16 S HA 0.237 4.707 4.470 0.000 0.000 0.227 16 S C 1.183 175.770 174.600 -0.021 0.000 0.986 16 S CA 1.479 59.652 58.200 -0.045 0.000 0.929 16 S CB -0.121 63.040 63.200 -0.066 0.000 0.769 16 S HN 1.077 nan 8.310 nan 0.000 0.529 17 R N -0.385 120.114 120.500 -0.002 0.000 2.766 17 R HA 0.407 4.747 4.340 0.000 0.000 0.270 17 R C -1.468 174.943 176.300 0.186 0.000 1.035 17 R CA -0.968 55.172 56.100 0.067 0.000 0.911 17 R CB 0.009 30.339 30.300 0.050 0.000 1.243 17 R HN -0.034 nan 8.270 nan 0.000 0.460 18 E N 1.707 122.022 120.200 0.192 0.000 0.804 18 E HA -0.159 4.191 4.350 0.000 0.000 0.289 18 E C -1.681 175.034 176.600 0.192 0.000 0.679 18 E CA 0.226 56.733 56.400 0.178 0.000 1.015 18 E CB -0.322 29.468 29.700 0.151 0.000 0.772 18 E HN 0.432 nan 8.360 nan 0.000 0.308 19 P HA -0.168 nan 4.420 nan 0.000 0.228 19 P C 0.268 177.593 177.300 0.042 0.000 1.151 19 P CA 1.106 64.262 63.100 0.092 0.000 0.770 19 P CB 0.381 32.118 31.700 0.061 0.000 0.786 20 E N -0.678 119.526 120.200 0.006 0.000 2.299 20 E HA -0.018 4.332 4.350 0.000 0.000 0.193 20 E C 1.930 178.471 176.600 -0.099 0.000 0.998 20 E CA 0.418 56.798 56.400 -0.034 0.000 0.851 20 E CB -1.118 28.561 29.700 -0.035 0.000 0.795 20 E HN 0.099 nan 8.360 nan 0.000 0.492 21 V N -0.338 119.469 119.914 -0.178 0.000 2.341 21 V HA -0.012 4.108 4.120 0.000 0.000 0.240 21 V C 1.514 177.329 176.094 -0.466 0.000 1.035 21 V CA 1.257 63.296 62.300 -0.434 0.000 1.033 21 V CB -0.358 30.986 31.823 -0.798 0.000 0.678 21 V HN 0.180 nan 8.190 nan 0.000 0.464 22 F N 0.246 120.198 119.950 0.004 0.000 2.698 22 F HA 0.528 5.055 4.527 0.000 0.000 0.295 22 F C 1.397 177.205 175.800 0.014 0.000 1.124 22 F CA 0.774 58.781 58.000 0.011 0.000 1.426 22 F CB 0.210 39.219 39.000 0.015 0.000 1.120 22 F HN 0.362 nan 8.300 nan 0.000 0.583 23 G N 0.292 109.186 108.800 0.156 0.000 2.631 23 G HA2 0.014 3.974 3.960 0.000 0.000 0.504 23 G HA3 0.014 3.974 3.960 0.000 0.000 0.504 23 G C 0.401 175.364 174.900 0.105 0.000 1.306 23 G CA -0.322 44.840 45.100 0.104 0.000 0.897 23 G HN 0.335 nan 8.290 nan 0.000 0.520 24 R N -0.532 120.008 120.500 0.068 0.000 2.225 24 R HA 0.408 4.748 4.340 0.000 0.000 0.194 24 R C 1.403 177.725 176.300 0.036 0.000 0.957 24 R CA 1.827 57.956 56.100 0.049 0.000 1.042 24 R CB -0.608 29.712 30.300 0.034 0.000 1.004 24 R HN 0.914 nan 8.270 nan 0.000 0.509 25 Q N 1.840 121.662 119.800 0.038 0.000 2.332 25 Q HA 0.217 4.557 4.340 0.000 0.000 0.263 25 Q C -0.124 175.881 176.000 0.008 0.000 0.979 25 Q CA 0.363 56.178 55.803 0.021 0.000 0.885 25 Q CB 1.168 29.921 28.738 0.026 0.000 1.218 25 Q HN 0.595 nan 8.270 nan 0.000 0.405 26 T N -1.213 113.332 114.554 -0.015 0.000 2.754 26 T HA 0.117 4.467 4.350 0.000 0.000 0.286 26 T C 1.045 175.716 174.700 -0.049 0.000 0.997 26 T CA -0.807 61.273 62.100 -0.034 0.000 0.982 26 T CB 0.635 69.475 68.868 -0.047 0.000 1.027 26 T HN 0.498 nan 8.240 nan 0.000 0.529 27 L N 1.105 122.288 121.223 -0.066 0.000 2.046 27 L HA -0.016 4.324 4.340 0.000 0.000 0.208 27 L C 2.656 179.438 176.870 -0.147 0.000 1.077 27 L CA 2.187 56.968 54.840 -0.098 0.000 0.747 27 L CB -1.546 40.455 42.059 -0.096 0.000 0.896 27 L HN 0.975 nan 8.230 nan 0.000 0.432 28 T N -0.897 113.578 114.554 -0.132 0.000 2.746 28 T HA -0.165 4.185 4.350 0.000 0.000 0.267 28 T C 1.507 176.123 174.700 -0.139 0.000 1.039 28 T CA 1.346 63.352 62.100 -0.157 0.000 1.142 28 T CB -0.481 68.313 68.868 -0.122 0.000 0.866 28 T HN 0.366 nan 8.240 nan 0.000 0.444 29 D N 1.245 121.591 120.400 -0.090 0.000 2.116 29 D HA -0.062 4.578 4.640 0.000 0.000 0.193 29 D C 2.066 178.324 176.300 -0.069 0.000 0.998 29 D CA 0.965 54.929 54.000 -0.060 0.000 0.836 29 D CB -0.414 40.367 40.800 -0.031 0.000 0.951 29 D HN 0.373 nan 8.370 nan 0.000 0.449 30 I N 0.985 121.500 120.570 -0.092 0.000 2.252 30 I HA -0.220 3.950 4.170 0.000 0.000 0.245 30 I C 2.240 178.257 176.117 -0.167 0.000 1.102 30 I CA 1.075 62.313 61.300 -0.103 0.000 1.385 30 I CB -0.193 37.739 38.000 -0.113 0.000 1.064 30 I HN -0.024 nan 8.210 nan 0.000 0.414 31 E N 0.212 120.216 120.200 -0.327 0.000 2.077 31 E HA -0.175 4.175 4.350 0.000 0.000 0.193 31 E C 2.133 178.568 176.600 -0.275 0.000 0.989 31 E CA 1.799 57.810 56.400 -0.649 0.000 0.800 31 E CB -0.207 28.777 29.700 -1.194 0.000 0.746 31 E HN 0.428 nan 8.360 nan 0.000 0.452 32 T N 1.283 115.751 114.554 -0.143 0.000 2.746 32 T HA -0.148 4.202 4.350 0.000 0.000 0.267 32 T C 1.326 176.138 174.700 0.188 0.000 1.039 32 T CA 1.365 63.494 62.100 0.048 0.000 1.142 32 T CB -0.271 68.599 68.868 0.003 0.000 0.866 32 T HN 0.116 nan 8.240 nan 0.000 0.444 33 D N 0.937 121.391 120.400 0.091 0.000 2.144 33 D HA -0.008 4.632 4.640 0.000 0.000 0.199 33 D C 2.136 178.537 176.300 0.168 0.000 0.984 33 D CA 0.732 54.798 54.000 0.109 0.000 0.834 33 D CB -0.241 40.589 40.800 0.050 0.000 0.955 33 D HN 0.307 nan 8.370 nan 0.000 0.465 34 L N 0.166 121.504 121.223 0.191 0.000 2.093 34 L HA -0.129 4.211 4.340 0.000 0.000 0.208 34 L C 2.454 179.576 176.870 0.421 0.000 1.085 34 L CA 0.770 55.803 54.840 0.321 0.000 0.755 34 L CB -0.365 41.949 42.059 0.426 0.000 0.904 34 L HN 0.053 nan 8.230 nan 0.000 0.435 35 F N 0.368 120.481 119.950 0.273 0.000 2.186 35 F HA -0.218 4.309 4.527 0.000 0.000 0.299 35 F C 2.403 178.294 175.800 0.152 0.000 1.090 35 F CA 1.175 59.316 58.000 0.235 0.000 1.307 35 F CB -0.329 38.794 39.000 0.205 0.000 1.019 35 F HN 0.019 nan 8.300 nan 0.000 0.489 36 Q N -0.151 119.456 119.800 -0.322 0.000 2.096 36 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 36 Q C 2.100 178.007 176.000 -0.155 0.000 0.982 36 Q CA 2.158 57.736 55.803 -0.375 0.000 0.850 36 Q CB -0.524 28.180 28.738 -0.057 0.000 0.901 36 Q HN 0.621 nan 8.270 nan 0.000 0.422 37 F N 0.632 120.514 119.950 -0.112 0.000 2.206 37 F HA -0.038 4.489 4.527 0.000 0.000 0.298 37 F C 2.034 177.792 175.800 -0.070 0.000 1.090 37 F CA 1.108 59.072 58.000 -0.059 0.000 1.323 37 F CB -0.234 38.778 39.000 0.020 0.000 1.028 37 F HN -0.014 nan 8.300 nan 0.000 0.492 38 A N -0.158 122.683 122.820 0.034 0.000 1.930 38 A HA -0.117 4.203 4.320 0.000 0.000 0.217 38 A C 2.024 179.477 177.584 -0.217 0.000 1.175 38 A CA 1.654 53.653 52.037 -0.063 0.000 0.627 38 A CB -1.100 17.975 19.000 0.124 0.000 0.815 38 A HN 0.331 nan 8.150 nan 0.000 0.443 39 E N -0.781 119.245 120.200 -0.291 0.000 2.268 39 E HA 0.055 4.405 4.350 0.000 0.000 0.195 39 E C 2.194 178.498 176.600 -0.494 0.000 0.995 39 E CA 0.742 56.922 56.400 -0.367 0.000 0.836 39 E CB -0.336 29.099 29.700 -0.442 0.000 0.763 39 E HN 0.760 nan 8.360 nan 0.000 0.491 40 A N -0.119 122.442 122.820 -0.433 0.000 2.067 40 A HA 0.131 4.451 4.320 0.000 0.000 0.217 40 A C 1.862 179.189 177.584 -0.428 0.000 1.156 40 A CA 0.763 52.555 52.037 -0.408 0.000 0.683 40 A CB -0.052 18.763 19.000 -0.308 0.000 0.808 40 A HN 0.424 nan 8.150 nan 0.000 0.455 41 L N -1.939 119.027 121.223 -0.427 0.000 3.014 41 L HA 0.273 4.613 4.340 0.000 0.000 0.263 41 L C -0.302 176.482 176.870 -0.143 0.000 1.207 41 L CA -0.498 54.181 54.840 -0.268 0.000 1.017 41 L CB -0.470 41.426 42.059 -0.271 0.000 1.360 41 L HN 0.489 nan 8.230 nan 0.000 0.560 42 H N 1.159 120.152 119.070 -0.129 0.000 2.680 42 H HA -0.129 4.427 4.556 0.000 0.000 0.328 42 H C -0.254 175.017 175.328 -0.095 0.000 1.139 42 H CA 0.741 56.729 56.048 -0.099 0.000 1.124 42 H CB -0.975 28.740 29.762 -0.079 0.000 1.584 42 H HN 0.461 nan 8.280 nan 0.000 0.410 43 I N -1.865 118.676 120.570 -0.048 0.000 2.865 43 I HA 0.491 4.661 4.170 0.000 0.000 0.302 43 I C -0.527 175.559 176.117 -0.051 0.000 1.140 43 I CA -1.297 59.967 61.300 -0.060 0.000 1.021 43 I CB 2.297 40.263 38.000 -0.057 0.000 1.233 43 I HN 0.101 nan 8.210 nan 0.000 0.427 44 Q N 4.615 124.359 119.800 -0.093 0.000 2.230 44 Q HA 0.728 5.068 4.340 0.000 0.000 0.253 44 Q C -1.293 174.774 176.000 0.111 0.000 0.919 44 Q CA -0.738 55.018 55.803 -0.079 0.000 0.908 44 Q CB 2.820 31.306 28.738 -0.420 0.000 1.245 44 Q HN 0.553 nan 8.270 nan 0.000 0.437 45 L N 1.006 122.317 121.223 0.148 0.000 2.381 45 L HA 0.602 4.942 4.340 0.000 0.000 0.268 45 L C -0.470 176.455 176.870 0.092 0.000 0.997 45 L CA -0.760 54.135 54.840 0.090 0.000 0.818 45 L CB 2.434 44.420 42.059 -0.122 0.000 1.310 45 L HN 0.576 nan 8.230 nan 0.000 0.416 46 T N 1.334 115.877 114.554 -0.019 0.000 2.856 46 T HA 0.645 4.995 4.350 0.000 0.000 0.283 46 T C -0.802 173.751 174.700 -0.246 0.000 1.008 46 T CA -0.308 61.805 62.100 0.022 0.000 0.997 46 T CB 1.089 70.061 68.868 0.173 0.000 0.992 46 T HN 0.098 nan 8.240 nan 0.000 0.454 47 F N 2.137 122.148 119.950 0.102 0.000 2.492 47 F HA 0.772 5.299 4.527 0.000 0.000 0.327 47 F C -0.409 175.502 175.800 0.185 0.000 1.079 47 F CA -1.077 56.973 58.000 0.083 0.000 0.967 47 F CB 1.523 40.544 39.000 0.034 0.000 1.169 47 F HN 0.465 nan 8.300 nan 0.000 0.472 48 F N 3.149 123.185 119.950 0.144 0.000 2.604 48 F HA 0.376 4.903 4.527 0.000 0.000 0.316 48 F C -1.527 174.314 175.800 0.068 0.000 1.136 48 F CA -0.498 57.553 58.000 0.084 0.000 0.989 48 F CB 1.482 40.507 39.000 0.042 0.000 1.258 48 F HN 0.384 nan 8.300 nan 0.000 0.451 49 Q N 4.162 123.576 119.800 -0.643 0.000 2.347 49 Q HA 0.658 4.998 4.340 0.000 0.000 0.271 49 Q C -1.813 173.731 176.000 -0.760 0.000 1.064 49 Q CA -0.309 55.177 55.803 -0.528 0.000 0.800 49 Q CB 2.402 30.998 28.738 -0.237 0.000 1.304 49 Q HN 0.809 nan 8.270 nan 0.000 0.438 50 S N 2.531 117.952 115.700 -0.466 0.000 2.537 50 S HA 0.425 4.895 4.470 0.000 0.000 0.270 50 S C -0.382 174.174 174.600 -0.073 0.000 1.142 50 S CA -0.509 57.542 58.200 -0.247 0.000 0.870 50 S CB 0.938 64.029 63.200 -0.181 0.000 1.112 50 S HN 0.677 nan 8.310 nan 0.000 0.466 51 N N 1.658 120.361 118.700 0.005 0.000 2.398 51 N HA 0.079 4.819 4.740 0.000 0.000 0.188 51 N C -0.372 175.069 175.510 -0.116 0.000 1.122 51 N CA 0.416 53.432 53.050 -0.056 0.000 0.866 51 N CB -0.104 38.326 38.487 -0.095 0.000 0.970 51 N HN 0.589 nan 8.380 nan 0.000 0.462 52 H N 0.563 119.621 119.070 -0.020 0.000 2.517 52 H HA 0.071 4.627 4.556 0.000 0.000 0.317 52 H C 0.924 176.251 175.328 -0.000 0.000 1.080 52 H CA -0.201 55.848 56.048 0.002 0.000 1.301 52 H CB 2.142 31.917 29.762 0.022 0.000 1.425 52 H HN 0.203 nan 8.280 nan 0.000 0.471 53 E N 3.236 123.475 120.200 0.065 0.000 2.058 53 E HA -0.158 4.192 4.350 0.000 0.000 0.194 53 E C 2.022 178.646 176.600 0.040 0.000 0.997 53 E CA 1.298 57.709 56.400 0.018 0.000 0.801 53 E CB -0.173 29.515 29.700 -0.021 0.000 0.746 53 E HN 0.921 nan 8.360 nan 0.000 0.450 54 G N 0.649 109.492 108.800 0.070 0.000 2.450 54 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 54 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 54 G C 1.207 176.135 174.900 0.047 0.000 1.130 54 G CA 1.024 46.152 45.100 0.046 0.000 0.760 54 G HN 0.265 nan 8.290 nan 0.000 0.557 55 D N 0.388 120.855 120.400 0.111 0.000 2.144 55 D HA -0.033 4.607 4.640 0.000 0.000 0.200 55 D C 2.676 179.086 176.300 0.182 0.000 0.978 55 D CA 0.353 54.448 54.000 0.159 0.000 0.833 55 D CB -0.111 40.857 40.800 0.279 0.000 0.961 55 D HN 0.292 nan 8.370 nan 0.000 0.470 56 L N 0.405 121.712 121.223 0.139 0.000 2.056 56 L HA -0.077 4.263 4.340 0.000 0.000 0.207 56 L C 2.534 179.400 176.870 -0.007 0.000 1.078 56 L CA 0.721 55.622 54.840 0.103 0.000 0.749 56 L CB -0.434 41.654 42.059 0.049 0.000 0.901 56 L HN 0.015 nan 8.230 nan 0.000 0.433 57 I N 0.168 120.697 120.570 -0.068 0.000 2.208 57 I HA -0.311 3.859 4.170 0.000 0.000 0.245 57 I C 2.206 178.094 176.117 -0.381 0.000 1.097 57 I CA 1.293 62.461 61.300 -0.221 0.000 1.363 57 I CB -0.441 37.430 38.000 -0.215 0.000 1.051 57 I HN 0.263 nan 8.210 nan 0.000 0.413 58 D N 1.157 121.431 120.400 -0.210 0.000 2.104 58 D HA -0.173 4.467 4.640 0.000 0.000 0.194 58 D C 2.280 178.523 176.300 -0.094 0.000 0.994 58 D CA 1.716 55.633 54.000 -0.139 0.000 0.830 58 D CB -0.275 40.492 40.800 -0.055 0.000 0.959 58 D HN 0.358 nan 8.370 nan 0.000 0.452 59 A N 0.562 123.334 122.820 -0.079 0.000 1.908 59 A HA -0.166 4.154 4.320 0.000 0.000 0.218 59 A C 2.406 179.990 177.584 0.001 0.000 1.181 59 A CA 1.093 53.090 52.037 -0.066 0.000 0.627 59 A CB -0.760 18.206 19.000 -0.056 0.000 0.818 59 A HN 0.215 nan 8.150 nan 0.000 0.445 60 I N -1.254 119.307 120.570 -0.016 0.000 2.202 60 I HA -0.271 3.899 4.170 0.000 0.000 0.242 60 I C 2.399 178.589 176.117 0.122 0.000 1.091 60 I CA 1.617 62.939 61.300 0.037 0.000 1.368 60 I CB -0.536 37.470 38.000 0.010 0.000 1.058 60 I HN 0.473 nan 8.210 nan 0.000 0.410 61 H N 0.132 119.219 119.070 0.028 0.000 2.353 61 H HA -0.149 4.407 4.556 0.000 0.000 0.300 61 H C 1.882 177.220 175.328 0.016 0.000 1.090 61 H CA 1.116 57.177 56.048 0.021 0.000 1.327 61 H CB 0.073 29.843 29.762 0.014 0.000 1.383 61 H HN 0.383 nan 8.280 nan 0.000 0.508 62 E N 0.439 120.719 120.200 0.134 0.000 2.358 62 E HA -0.034 4.316 4.350 0.000 0.000 0.195 62 E C 2.230 178.864 176.600 0.058 0.000 1.010 62 E CA 0.388 56.826 56.400 0.063 0.000 0.856 62 E CB 0.169 29.879 29.700 0.017 0.000 0.795 62 E HN 0.436 nan 8.360 nan 0.000 0.504 63 A N 1.213 124.108 122.820 0.124 0.000 1.969 63 A HA -0.231 4.089 4.320 0.000 0.000 0.218 63 A C 2.011 179.672 177.584 0.128 0.000 1.169 63 A CA 1.474 53.649 52.037 0.229 0.000 0.635 63 A CB -0.314 18.838 19.000 0.253 0.000 0.810 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N 0.448 120.698 120.200 0.085 0.000 2.171 64 E HA -0.208 4.142 4.350 0.000 0.000 0.197 64 E C 1.485 178.089 176.600 0.007 0.000 0.997 64 E CA 1.729 58.161 56.400 0.053 0.000 0.810 64 E CB -0.151 29.576 29.700 0.045 0.000 0.738 64 E HN 0.724 nan 8.360 nan 0.000 0.467 65 E N -1.061 119.121 120.200 -0.031 0.000 2.444 65 E HA 0.026 4.376 4.350 0.000 0.000 0.191 65 E C 1.095 177.611 176.600 -0.140 0.000 1.041 65 E CA -0.002 56.359 56.400 -0.065 0.000 0.883 65 E CB 0.420 30.085 29.700 -0.058 0.000 1.024 65 E HN 0.273 nan 8.360 nan 0.000 0.470 66 Q N -0.930 118.729 119.800 -0.236 0.000 2.104 66 Q HA 0.099 4.439 4.340 0.000 0.000 0.240 66 Q C -0.621 175.011 176.000 -0.615 0.000 0.743 66 Q CA -0.008 55.504 55.803 -0.485 0.000 0.920 66 Q CB 0.762 29.054 28.738 -0.744 0.000 1.198 66 Q HN 0.105 nan 8.270 nan 0.000 0.465 67 Y N -0.548 119.702 120.300 -0.083 0.000 2.633 67 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 67 Y C 0.723 176.628 175.900 0.010 0.000 1.045 67 Y CA -0.640 57.396 58.100 -0.106 0.000 1.098 67 Y CB 2.079 40.463 38.460 -0.126 0.000 1.296 67 Y HN 0.001 nan 8.280 nan 0.000 0.494 68 S N -1.022 114.833 115.700 0.259 0.000 2.554 68 S HA 0.640 5.110 4.470 0.000 0.000 0.226 68 S C 0.219 175.034 174.600 0.358 0.000 0.980 68 S CA 0.058 58.407 58.200 0.249 0.000 0.939 68 S CB 0.319 63.634 63.200 0.192 0.000 0.832 68 S HN 1.058 nan 8.310 nan 0.000 0.486 69 G N 0.735 109.780 108.800 0.407 0.000 2.411 69 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 69 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 69 G C -1.881 173.083 174.900 0.106 0.000 1.542 69 G CA -0.949 44.280 45.100 0.214 0.000 0.814 69 G HN 0.236 nan 8.290 nan 0.000 0.557 70 I N 0.200 120.763 120.570 -0.013 0.000 2.582 70 I HA 0.508 4.678 4.170 0.000 0.000 0.292 70 I C -0.504 175.571 176.117 -0.071 0.000 1.066 70 I CA -1.285 59.984 61.300 -0.050 0.000 1.053 70 I CB 2.459 40.443 38.000 -0.025 0.000 1.241 70 I HN 0.228 nan 8.210 nan 0.000 0.421 71 V N 6.199 126.075 119.914 -0.063 0.000 2.357 71 V HA 0.391 4.511 4.120 0.000 0.000 0.284 71 V C -0.519 175.574 176.094 -0.002 0.000 1.018 71 V CA -0.557 61.726 62.300 -0.029 0.000 0.841 71 V CB 1.718 33.564 31.823 0.037 0.000 0.991 71 V HN 0.404 nan 8.190 nan 0.000 0.437 72 L N 5.206 126.407 121.223 -0.037 0.000 2.333 72 L HA 0.663 5.003 4.340 0.000 0.000 0.280 72 L C -0.401 176.391 176.870 -0.130 0.000 1.004 72 L CA -0.014 54.798 54.840 -0.046 0.000 0.820 72 L CB 1.700 43.729 42.059 -0.051 0.000 1.247 72 L HN 0.601 nan 8.230 nan 0.000 0.416 73 N N 6.548 125.183 118.700 -0.108 0.000 2.696 73 N HA 0.454 5.194 4.740 0.000 0.000 0.246 73 N C -2.305 173.124 175.510 -0.135 0.000 1.057 73 N CA -2.107 50.804 53.050 -0.230 0.000 0.867 73 N CB 1.550 39.949 38.487 -0.148 0.000 1.141 73 N HN 0.417 nan 8.380 nan 0.000 0.517 74 P HA 0.169 nan 4.420 nan 0.000 0.249 74 P C 0.792 178.066 177.300 -0.042 0.000 1.229 74 P CA 0.390 63.442 63.100 -0.080 0.000 0.788 74 P CB 0.008 31.653 31.700 -0.091 0.000 1.072 75 G N 1.246 110.049 108.800 0.005 0.000 2.575 75 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 75 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 75 G C 1.098 176.044 174.900 0.076 0.000 1.264 75 G CA 0.229 45.376 45.100 0.078 0.000 0.935 75 G HN 0.315 nan 8.290 nan 0.000 0.568 76 A N -0.745 122.140 122.820 0.108 0.000 2.121 76 A HA 0.275 4.595 4.320 0.000 0.000 0.218 76 A C 2.585 180.200 177.584 0.053 0.000 1.154 76 A CA 1.950 54.090 52.037 0.172 0.000 0.679 76 A CB -0.358 18.856 19.000 0.357 0.000 0.795 76 A HN 0.968 nan 8.150 nan 0.000 0.458 77 L N -0.604 120.547 121.223 -0.120 0.000 2.261 77 L HA -0.190 4.150 4.340 0.000 0.000 0.216 77 L C 2.788 179.413 176.870 -0.408 0.000 1.114 77 L CA 1.198 55.758 54.840 -0.466 0.000 0.777 77 L CB -0.538 41.306 42.059 -0.358 0.000 0.910 77 L HN 0.527 nan 8.230 nan 0.000 0.440 78 S N -0.356 115.139 115.700 -0.342 0.000 2.380 78 S HA -0.242 4.228 4.470 0.000 0.000 0.229 78 S C 1.845 176.244 174.600 -0.334 0.000 1.043 78 S CA 1.514 59.502 58.200 -0.353 0.000 1.038 78 S CB -0.314 62.604 63.200 -0.471 0.000 0.872 78 S HN 0.537 nan 8.310 nan 0.000 0.456 79 H N -0.972 118.145 119.070 0.078 0.000 2.547 79 H HA 0.145 4.701 4.556 0.000 0.000 0.266 79 H C 1.212 176.617 175.328 0.128 0.000 0.988 79 H CA 1.231 57.357 56.048 0.129 0.000 1.147 79 H CB -0.243 29.684 29.762 0.274 0.000 1.365 79 H HN 0.922 nan 8.280 nan 0.000 0.589 80 Y N -3.114 117.128 120.300 -0.096 0.000 2.472 80 Y HA 0.325 4.875 4.550 0.000 0.000 0.283 80 Y C 0.784 176.524 175.900 -0.268 0.000 1.038 80 Y CA -0.312 57.679 58.100 -0.182 0.000 1.126 80 Y CB 0.106 38.536 38.460 -0.049 0.000 1.374 80 Y HN -0.088 nan 8.280 nan 0.000 0.576 81 S N 1.814 117.209 115.700 -0.508 0.000 3.455 81 S HA 0.124 4.594 4.470 0.000 0.000 0.288 81 S C 0.362 174.841 174.600 -0.202 0.000 1.231 81 S CA -0.265 57.720 58.200 -0.358 0.000 1.031 81 S CB -0.916 62.058 63.200 -0.376 0.000 1.570 81 S HN 0.479 nan 8.310 nan 0.000 0.519 82 Y N 2.407 122.703 120.300 -0.006 0.000 2.403 82 Y HA -0.124 4.427 4.550 0.000 0.000 0.291 82 Y C 2.406 178.312 175.900 0.010 0.000 1.143 82 Y CA 0.877 58.986 58.100 0.016 0.000 1.257 82 Y CB -0.152 38.331 38.460 0.038 0.000 0.984 82 Y HN 0.780 nan 8.280 nan 0.000 0.550 83 A N 0.050 122.947 122.820 0.128 0.000 1.930 83 A HA -0.120 4.200 4.320 0.000 0.000 0.217 83 A C 2.118 179.729 177.584 0.045 0.000 1.175 83 A CA 1.312 53.399 52.037 0.083 0.000 0.627 83 A CB -0.739 18.293 19.000 0.054 0.000 0.815 83 A HN 0.501 nan 8.150 nan 0.000 0.443 84 I N -1.156 119.411 120.570 -0.005 0.000 2.500 84 I HA -0.162 4.008 4.170 0.000 0.000 0.252 84 I C 2.642 178.768 176.117 0.016 0.000 1.142 84 I CA 0.881 62.169 61.300 -0.019 0.000 1.451 84 I CB -0.256 37.706 38.000 -0.063 0.000 1.093 84 I HN 0.375 nan 8.210 nan 0.000 0.430 85 R N 1.210 121.729 120.500 0.033 0.000 2.096 85 R HA -0.236 4.104 4.340 0.000 0.000 0.240 85 R C 1.621 177.972 176.300 0.085 0.000 1.139 85 R CA 2.271 58.411 56.100 0.067 0.000 0.952 85 R CB -0.278 30.096 30.300 0.124 0.000 0.854 85 R HN 0.266 nan 8.270 nan 0.000 0.436 86 D N -0.018 120.444 120.400 0.103 0.000 2.219 86 D HA -0.080 4.560 4.640 0.000 0.000 0.205 86 D C 1.593 177.962 176.300 0.116 0.000 0.970 86 D CA 1.241 55.301 54.000 0.101 0.000 0.851 86 D CB -0.065 40.796 40.800 0.100 0.000 0.943 86 D HN 0.412 nan 8.370 nan 0.000 0.488 87 A N 0.260 123.156 122.820 0.127 0.000 1.872 87 A HA -0.082 4.238 4.320 0.000 0.000 0.214 87 A C 2.459 180.127 177.584 0.141 0.000 1.187 87 A CA 0.816 52.965 52.037 0.186 0.000 0.614 87 A CB -0.670 18.375 19.000 0.075 0.000 0.826 87 A HN 0.118 nan 8.150 nan 0.000 0.442 88 V N -0.022 119.943 119.914 0.085 0.000 2.332 88 V HA -0.247 3.873 4.120 0.000 0.000 0.248 88 V C 2.763 178.900 176.094 0.071 0.000 1.055 88 V CA 2.406 64.748 62.300 0.069 0.000 1.038 88 V CB -0.803 31.047 31.823 0.046 0.000 0.651 88 V HN 0.543 nan 8.190 nan 0.000 0.450 89 S N 0.291 116.033 115.700 0.070 0.000 2.402 89 S HA -0.139 4.331 4.470 0.000 0.000 0.229 89 S C 2.057 176.688 174.600 0.052 0.000 1.021 89 S CA 1.513 59.748 58.200 0.059 0.000 0.974 89 S CB -0.257 62.978 63.200 0.058 0.000 0.800 89 S HN 0.827 nan 8.310 nan 0.000 0.484 90 S N 0.977 116.714 115.700 0.061 0.000 2.603 90 S HA 0.191 4.661 4.470 0.000 0.000 0.220 90 S C 0.552 175.171 174.600 0.030 0.000 0.967 90 S CA -0.509 57.711 58.200 0.033 0.000 0.920 90 S CB -0.741 62.467 63.200 0.015 0.000 0.773 90 S HN 0.583 nan 8.310 nan 0.000 0.529 91 I N -1.347 119.257 120.570 0.057 0.000 2.863 91 I HA 0.647 4.817 4.170 0.000 0.000 0.311 91 I C 0.987 177.134 176.117 0.050 0.000 1.026 91 I CA -0.725 60.608 61.300 0.056 0.000 1.077 91 I CB 1.910 39.959 38.000 0.082 0.000 1.262 91 I HN 0.049 nan 8.210 nan 0.000 0.461 92 S N 3.204 118.932 115.700 0.047 0.000 2.517 92 S HA 0.318 4.788 4.470 0.000 0.000 0.214 92 S C 0.624 175.258 174.600 0.057 0.000 0.991 92 S CA -0.441 57.787 58.200 0.046 0.000 0.906 92 S CB -0.489 62.733 63.200 0.037 0.000 0.789 92 S HN 0.556 nan 8.310 nan 0.000 0.513 93 L N 2.959 124.223 121.223 0.068 0.000 2.439 93 L HA 0.359 4.699 4.340 0.000 0.000 0.269 93 L C -2.192 174.722 176.870 0.074 0.000 1.179 93 L CA -1.952 52.937 54.840 0.081 0.000 0.828 93 L CB -0.249 41.871 42.059 0.101 0.000 1.106 93 L HN 0.083 nan 8.230 nan 0.000 0.467 94 P HA 0.155 nan 4.420 nan 0.000 0.276 94 P C -0.858 176.479 177.300 0.061 0.000 1.235 94 P CA -0.122 63.027 63.100 0.082 0.000 0.772 94 P CB 1.243 33.002 31.700 0.098 0.000 0.871 95 V N 4.464 124.407 119.914 0.048 0.000 2.555 95 V HA 0.350 4.470 4.120 0.000 0.000 0.302 95 V C 0.173 176.262 176.094 -0.008 0.000 1.038 95 V CA -0.733 61.575 62.300 0.014 0.000 0.887 95 V CB 2.354 34.184 31.823 0.012 0.000 0.991 95 V HN 0.266 nan 8.190 nan 0.000 0.434 96 V N 3.610 123.500 119.914 -0.039 0.000 2.487 96 V HA 0.404 4.524 4.120 0.000 0.000 0.298 96 V C -0.043 175.996 176.094 -0.092 0.000 1.028 96 V CA -0.651 61.600 62.300 -0.082 0.000 0.860 96 V CB 1.742 33.503 31.823 -0.103 0.000 0.991 96 V HN 0.964 nan 8.190 nan 0.000 0.427 97 E N 3.642 123.786 120.200 -0.093 0.000 2.259 97 E HA 0.575 4.925 4.350 0.000 0.000 0.281 97 E C -1.458 175.048 176.600 -0.157 0.000 1.027 97 E CA -0.266 56.068 56.400 -0.110 0.000 0.838 97 E CB 1.583 31.258 29.700 -0.041 0.000 1.066 97 E HN 0.484 nan 8.360 nan 0.000 0.401 98 V N 5.354 125.088 119.914 -0.300 0.000 2.709 98 V HA 0.359 4.479 4.120 0.000 0.000 0.308 98 V C -0.834 174.894 176.094 -0.609 0.000 1.062 98 V CA -0.770 61.303 62.300 -0.377 0.000 0.901 98 V CB 2.019 33.555 31.823 -0.479 0.000 1.003 98 V HN 0.722 nan 8.190 nan 0.000 0.425 99 H N 4.332 123.280 119.070 -0.204 0.000 2.856 99 H HA 0.393 4.949 4.556 0.000 0.000 0.355 99 H C -0.128 175.115 175.328 -0.142 0.000 1.079 99 H CA -0.535 55.425 56.048 -0.147 0.000 1.240 99 H CB 2.574 32.267 29.762 -0.115 0.000 1.701 99 H HN 0.411 nan 8.280 nan 0.000 0.527 100 L N 1.629 122.857 121.223 0.008 0.000 2.068 100 L HA -0.060 4.280 4.340 0.000 0.000 0.204 100 L C 1.361 178.236 176.870 0.007 0.000 1.076 100 L CA 1.035 55.879 54.840 0.006 0.000 0.753 100 L CB -0.257 41.855 42.059 0.088 0.000 0.910 100 L HN 0.497 nan 8.230 nan 0.000 0.439 101 S N -0.573 115.134 115.700 0.012 0.000 2.632 101 S HA 0.139 4.609 4.470 0.000 0.000 0.267 101 S C 0.316 174.844 174.600 -0.119 0.000 1.276 101 S CA -0.726 57.411 58.200 -0.104 0.000 0.998 101 S CB 0.538 63.597 63.200 -0.235 0.000 0.953 101 S HN 0.213 nan 8.310 nan 0.000 0.547 102 N N 1.446 120.063 118.700 -0.139 0.000 2.434 102 N HA 0.096 4.836 4.740 0.000 0.000 0.273 102 N C 0.942 176.314 175.510 -0.230 0.000 1.210 102 N CA -0.201 52.759 53.050 -0.150 0.000 0.992 102 N CB -0.673 37.765 38.487 -0.081 0.000 1.355 102 N HN 0.703 nan 8.380 nan 0.000 0.495 103 L N 2.832 123.827 121.223 -0.380 0.000 2.081 103 L HA -0.248 4.092 4.340 0.000 0.000 0.212 103 L C 1.219 177.856 176.870 -0.389 0.000 1.080 103 L CA 1.343 55.918 54.840 -0.441 0.000 0.754 103 L CB -0.533 41.144 42.059 -0.636 0.000 0.893 103 L HN 0.600 nan 8.230 nan 0.000 0.433 104 Y N -0.320 119.834 120.300 -0.244 0.000 2.483 104 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 104 Y C 2.418 178.108 175.900 -0.350 0.000 1.143 104 Y CA 0.351 58.147 58.100 -0.507 0.000 1.289 104 Y CB -0.324 37.899 38.460 -0.395 0.000 0.983 104 Y HN 0.162 nan 8.280 nan 0.000 0.556 105 A N -0.217 122.567 122.820 -0.060 0.000 2.275 105 A HA 0.177 4.497 4.320 0.000 0.000 0.212 105 A C 1.224 178.802 177.584 -0.009 0.000 1.201 105 A CA -0.143 51.877 52.037 -0.029 0.000 0.843 105 A CB -0.042 18.927 19.000 -0.051 0.000 0.873 105 A HN 0.250 nan 8.150 nan 0.000 0.492 106 R N -0.170 120.330 120.500 0.000 0.000 2.936 106 R HA 0.452 4.793 4.340 0.000 0.000 0.218 106 R C -0.598 175.664 176.300 -0.064 0.000 1.528 106 R CA -0.896 55.169 56.100 -0.058 0.000 1.005 106 R CB 0.048 30.258 30.300 -0.150 0.000 2.099 106 R HN 0.210 nan 8.270 nan 0.000 0.527 107 E N 1.428 121.473 120.200 -0.258 0.000 2.437 107 E HA -0.111 4.239 4.350 0.000 0.000 0.263 107 E C 0.538 176.712 176.600 -0.710 0.000 1.030 107 E CA 0.296 56.465 56.400 -0.385 0.000 0.934 107 E CB 0.454 29.918 29.700 -0.394 0.000 0.943 107 E HN 0.504 nan 8.360 nan 0.000 0.444 108 E N 1.806 121.607 120.200 -0.665 0.000 2.160 108 E HA -0.228 4.122 4.350 0.000 0.000 0.195 108 E C 1.450 177.640 176.600 -0.685 0.000 0.991 108 E CA 1.085 56.904 56.400 -0.968 0.000 0.810 108 E CB -0.129 29.341 29.700 -0.382 0.000 0.742 108 E HN 0.688 nan 8.360 nan 0.000 0.466 109 F N 0.045 119.759 119.950 -0.394 0.000 2.365 109 F HA 0.024 4.551 4.527 0.000 0.000 0.300 109 F C 1.712 177.210 175.800 -0.504 0.000 1.090 109 F CA 0.584 58.398 58.000 -0.310 0.000 1.408 109 F CB -0.257 38.615 39.000 -0.213 0.000 1.060 109 F HN -0.152 nan 8.300 nan 0.000 0.534 110 R N -0.197 119.629 120.500 -1.123 0.000 2.310 110 R HA 0.084 4.424 4.340 0.000 0.000 0.202 110 R C 0.944 176.972 176.300 -0.452 0.000 0.933 110 R CA 0.458 55.819 56.100 -1.232 0.000 1.054 110 R CB -0.710 29.064 30.300 -0.877 0.000 0.985 110 R HN 0.557 nan 8.270 nan 0.000 0.489 111 H N 0.573 119.443 119.070 -0.333 0.000 2.553 111 H HA 0.027 4.583 4.556 0.000 0.000 0.269 111 H C 0.508 175.887 175.328 0.085 0.000 1.011 111 H CA -0.095 55.940 56.048 -0.022 0.000 1.150 111 H CB 0.329 30.116 29.762 0.042 0.000 1.339 111 H HN 0.103 nan 8.280 nan 0.000 0.604 112 Q N 1.078 120.976 119.800 0.165 0.000 2.315 112 Q HA 0.258 4.598 4.340 0.000 0.000 0.273 112 Q C -1.505 174.642 176.000 0.245 0.000 1.053 112 Q CA -0.767 55.149 55.803 0.188 0.000 0.817 112 Q CB 2.515 31.342 28.738 0.147 0.000 1.326 112 Q HN 0.056 nan 8.270 nan 0.000 0.423 113 S N 1.845 117.646 115.700 0.169 0.000 2.451 113 S HA 0.387 4.857 4.470 0.000 0.000 0.301 113 S C 0.802 175.436 174.600 0.057 0.000 1.116 113 S CA -0.112 58.156 58.200 0.113 0.000 1.093 113 S CB 1.024 64.270 63.200 0.077 0.000 1.017 113 S HN 0.687 nan 8.310 nan 0.000 0.482 114 V N 4.246 124.145 119.914 -0.026 0.000 3.406 114 V HA 0.231 4.351 4.120 0.000 0.000 0.263 114 V C 1.375 177.462 176.094 -0.012 0.000 1.172 114 V CA 0.855 63.114 62.300 -0.068 0.000 1.140 114 V CB -0.915 30.652 31.823 -0.427 0.000 0.784 114 V HN 0.865 nan 8.190 nan 0.000 0.467 115 I N 1.107 121.665 120.570 -0.019 0.000 2.703 115 I HA 0.132 4.302 4.170 0.000 0.000 0.259 115 I C 2.850 178.983 176.117 0.026 0.000 1.151 115 I CA 1.035 62.337 61.300 0.004 0.000 1.470 115 I CB -0.498 37.489 38.000 -0.022 0.000 1.112 115 I HN 0.291 nan 8.210 nan 0.000 0.437 116 A N 1.846 124.685 122.820 0.033 0.000 1.940 116 A HA -0.112 4.208 4.320 0.000 0.000 0.219 116 A C 0.050 177.655 177.584 0.034 0.000 1.176 116 A CA 1.654 53.712 52.037 0.034 0.000 0.631 116 A CB -1.859 17.170 19.000 0.047 0.000 0.814 116 A HN 0.272 nan 8.150 nan 0.000 0.446 117 P HA -0.101 nan 4.420 nan 0.000 0.219 117 P C 1.217 178.543 177.300 0.043 0.000 1.146 117 P CA 1.763 64.892 63.100 0.048 0.000 0.808 117 P CB -0.128 31.611 31.700 0.066 0.000 0.779 118 V N -5.758 114.183 119.914 0.045 0.000 3.483 118 V HA 0.580 4.700 4.120 0.000 0.000 0.301 118 V C 0.732 176.847 176.094 0.034 0.000 1.389 118 V CA -0.079 62.246 62.300 0.042 0.000 1.101 118 V CB -0.752 31.102 31.823 0.052 0.000 0.971 118 V HN -0.063 nan 8.190 nan 0.000 0.434 119 A N 0.651 123.485 122.820 0.024 0.000 2.239 119 A HA 0.621 4.941 4.320 0.000 0.000 0.303 119 A C 1.311 178.899 177.584 0.007 0.000 1.114 119 A CA -0.447 51.598 52.037 0.013 0.000 0.871 119 A CB 0.675 19.673 19.000 -0.003 0.000 1.201 119 A HN 0.124 nan 8.150 nan 0.000 0.506 120 K N -0.481 119.919 120.400 0.000 0.000 2.062 120 K HA 0.126 4.446 4.320 0.000 0.000 0.205 120 K C 0.922 177.469 176.600 -0.088 0.000 1.051 120 K CA 1.369 57.651 56.287 -0.009 0.000 0.941 120 K CB -0.189 32.337 32.500 0.044 0.000 0.719 120 K HN 0.924 nan 8.250 nan 0.000 0.440 121 G N -0.264 108.460 108.800 -0.126 0.000 2.342 121 G HA2 0.246 4.206 3.960 0.000 0.000 0.297 121 G HA3 0.246 4.206 3.960 0.000 0.000 0.297 121 G C -1.930 172.896 174.900 -0.123 0.000 1.313 121 G CA -0.651 44.362 45.100 -0.144 0.000 0.830 121 G HN 0.030 nan 8.290 nan 0.000 0.506 122 Q N -0.677 119.065 119.800 -0.097 0.000 2.345 122 Q HA 0.677 5.017 4.340 0.000 0.000 0.275 122 Q C -1.574 174.397 176.000 -0.049 0.000 1.063 122 Q CA -0.767 55.005 55.803 -0.052 0.000 0.819 122 Q CB 2.291 31.041 28.738 0.021 0.000 1.356 122 Q HN 0.549 nan 8.270 nan 0.000 0.418 123 I N 3.086 123.623 120.570 -0.055 0.000 2.433 123 I HA 0.567 4.737 4.170 0.000 0.000 0.292 123 I C -0.827 175.280 176.117 -0.017 0.000 1.001 123 I CA -1.014 60.258 61.300 -0.047 0.000 1.119 123 I CB 2.011 39.957 38.000 -0.090 0.000 1.289 123 I HN 0.338 nan 8.210 nan 0.000 0.438 124 V N 4.000 123.922 119.914 0.014 0.000 2.876 124 V HA 0.688 4.808 4.120 0.000 0.000 0.312 124 V C 0.692 176.780 176.094 -0.009 0.000 1.085 124 V CA 0.121 62.423 62.300 0.002 0.000 0.945 124 V CB 1.635 33.436 31.823 -0.036 0.000 1.017 124 V HN 1.047 nan 8.190 nan 0.000 0.428 125 G N 3.093 111.870 108.800 -0.038 0.000 2.217 125 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 125 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 125 G C 0.420 175.301 174.900 -0.033 0.000 0.990 125 G CA 0.358 45.435 45.100 -0.039 0.000 0.627 125 G HN 0.665 nan 8.290 nan 0.000 0.522 126 L N 1.448 122.651 121.223 -0.034 0.000 2.728 126 L HA 0.472 4.812 4.340 0.000 0.000 0.235 126 L C 1.802 178.655 176.870 -0.027 0.000 1.197 126 L CA 0.227 55.049 54.840 -0.030 0.000 0.992 126 L CB -0.682 41.358 42.059 -0.032 0.000 1.263 126 L HN 0.971 nan 8.230 nan 0.000 0.484 127 G N 0.821 109.608 108.800 -0.021 0.000 2.601 127 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 127 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 127 G C 0.856 175.766 174.900 0.016 0.000 1.294 127 G CA 0.100 45.204 45.100 0.007 0.000 0.912 127 G HN 0.288 nan 8.290 nan 0.000 0.574 128 A N -1.091 121.776 122.820 0.079 0.000 2.019 128 A HA 0.076 4.396 4.320 0.000 0.000 0.219 128 A C 2.136 179.799 177.584 0.131 0.000 1.164 128 A CA 2.555 54.700 52.037 0.179 0.000 0.644 128 A CB -0.494 18.598 19.000 0.153 0.000 0.805 128 A HN 1.270 nan 8.150 nan 0.000 0.449 129 E N 0.252 120.470 120.200 0.029 0.000 2.118 129 E HA -0.107 4.243 4.350 0.000 0.000 0.195 129 E C 1.939 178.513 176.600 -0.044 0.000 0.992 129 E CA 1.493 57.876 56.400 -0.028 0.000 0.804 129 E CB -0.821 28.860 29.700 -0.031 0.000 0.741 129 E HN 0.436 nan 8.360 nan 0.000 0.458 130 G N -0.617 108.146 108.800 -0.063 0.000 2.505 130 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 130 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 130 G C 1.268 176.089 174.900 -0.130 0.000 1.145 130 G CA 1.350 46.375 45.100 -0.125 0.000 0.761 130 G HN 0.409 nan 8.290 nan 0.000 0.571 131 Y N 0.724 120.984 120.300 -0.066 0.000 2.181 131 Y HA -0.047 4.503 4.550 0.000 0.000 0.288 131 Y C 2.984 178.826 175.900 -0.096 0.000 1.146 131 Y CA 1.615 59.680 58.100 -0.058 0.000 1.164 131 Y CB -0.044 38.405 38.460 -0.018 0.000 0.982 131 Y HN 0.110 nan 8.280 nan 0.000 0.515 132 K N 0.156 120.522 120.400 -0.056 0.000 2.057 132 K HA -0.169 4.151 4.320 0.000 0.000 0.207 132 K C 1.925 178.476 176.600 -0.081 0.000 1.049 132 K CA 1.510 57.595 56.287 -0.336 0.000 0.931 132 K CB -0.423 31.628 32.500 -0.748 0.000 0.714 132 K HN 0.302 nan 8.250 nan 0.000 0.440 133 L N 0.475 121.671 121.223 -0.045 0.000 2.012 133 L HA -0.210 4.130 4.340 0.000 0.000 0.210 133 L C 2.619 179.526 176.870 0.061 0.000 1.073 133 L CA 1.355 56.209 54.840 0.024 0.000 0.748 133 L CB -0.687 41.371 42.059 -0.001 0.000 0.891 133 L HN 0.202 nan 8.230 nan 0.000 0.431 134 A N -0.465 122.369 122.820 0.024 0.000 1.930 134 A HA -0.108 4.212 4.320 0.000 0.000 0.217 134 A C 2.352 179.959 177.584 0.039 0.000 1.175 134 A CA 1.473 53.528 52.037 0.029 0.000 0.627 134 A CB -0.722 18.257 19.000 -0.035 0.000 0.815 134 A HN 0.194 nan 8.150 nan 0.000 0.443 135 V N -0.100 119.847 119.914 0.055 0.000 2.427 135 V HA -0.240 3.880 4.120 0.000 0.000 0.248 135 V C 2.634 178.806 176.094 0.130 0.000 1.051 135 V CA 2.133 64.469 62.300 0.060 0.000 1.048 135 V CB -0.751 31.235 31.823 0.270 0.000 0.666 135 V HN 0.527 nan 8.190 nan 0.000 0.456 136 R N -1.167 119.455 120.500 0.203 0.000 2.066 136 R HA -0.184 4.156 4.340 0.000 0.000 0.232 136 R C 2.347 178.710 176.300 0.104 0.000 1.131 136 R CA 2.025 58.233 56.100 0.179 0.000 0.955 136 R CB -0.564 29.858 30.300 0.204 0.000 0.851 136 R HN 0.624 nan 8.270 nan 0.000 0.432 137 Y N 1.358 121.662 120.300 0.007 0.000 2.114 137 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 137 Y C 1.932 177.808 175.900 -0.040 0.000 1.165 137 Y CA 1.425 59.516 58.100 -0.016 0.000 1.148 137 Y CB -0.346 38.093 38.460 -0.036 0.000 0.972 137 Y HN -0.059 nan 8.280 nan 0.000 0.504 138 L N 0.198 121.304 121.223 -0.196 0.000 2.079 138 L HA -0.230 4.110 4.340 0.000 0.000 0.210 138 L C 2.512 179.279 176.870 -0.171 0.000 1.081 138 L CA 1.532 56.166 54.840 -0.344 0.000 0.752 138 L CB -1.309 40.346 42.059 -0.673 0.000 0.896 138 L HN 0.428 nan 8.230 nan 0.000 0.433 139 L N -0.730 120.493 121.223 -0.001 0.000 2.079 139 L HA -0.238 4.103 4.340 0.000 0.000 0.210 139 L C 2.341 179.215 176.870 0.007 0.000 1.081 139 L CA 1.554 56.480 54.840 0.145 0.000 0.752 139 L CB -0.285 41.872 42.059 0.163 0.000 0.896 139 L HN 0.489 nan 8.230 nan 0.000 0.433 140 S N -1.307 114.325 115.700 -0.113 0.000 2.727 140 S HA -0.000 4.470 4.470 0.000 0.000 0.226 140 S C 0.727 175.213 174.600 -0.191 0.000 0.963 140 S CA 0.011 58.125 58.200 -0.143 0.000 0.950 140 S CB -0.132 62.966 63.200 -0.171 0.000 0.779 140 S HN 0.365 nan 8.310 nan 0.000 0.532 141 Q N 0.000 119.690 119.800 -0.183 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.719 55.803 -0.140 0.000 1.022 141 Q CB 0.000 28.624 28.738 -0.190 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481