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 2qg0_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.071 176.094 -0.039 0.000 1.182 17 V CA 0.000 62.310 62.300 0.016 0.000 1.235 17 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 18 E N 1.978 122.160 120.200 -0.031 0.000 2.179 18 E HA 0.701 5.050 4.350 -0.001 0.000 0.275 18 E C -0.704 175.681 176.600 -0.359 0.000 0.945 18 E CA -0.602 55.660 56.400 -0.230 0.000 0.792 18 E CB 2.319 31.892 29.700 -0.212 0.000 1.125 18 E HN 0.650 nan 8.360 nan 0.000 0.397 19 T N 2.986 117.189 114.554 -0.585 0.000 2.797 19 T HA 0.526 4.875 4.350 -0.001 0.000 0.279 19 T C -0.896 173.286 174.700 -0.864 0.000 0.991 19 T CA -0.536 61.242 62.100 -0.537 0.000 0.979 19 T CB 0.314 68.984 68.868 -0.330 0.000 0.943 19 T HN 0.202 nan 8.240 nan 0.000 0.444 20 F N 0.868 120.380 119.950 -0.731 0.000 2.593 20 F HA 0.732 5.258 4.527 -0.001 0.000 0.320 20 F C 0.262 175.602 175.800 -0.766 0.000 1.060 20 F CA -1.401 56.118 58.000 -0.802 0.000 0.940 20 F CB 1.430 39.715 39.000 -1.191 0.000 1.268 20 F HN 0.603 nan 8.300 nan 0.000 0.475 21 A N 1.693 124.390 122.820 -0.204 0.000 2.290 21 A HA 0.672 4.992 4.320 -0.001 0.000 0.310 21 A C -0.957 176.684 177.584 0.096 0.000 1.202 21 A CA -0.436 51.563 52.037 -0.064 0.000 0.837 21 A CB -0.026 18.979 19.000 0.008 0.000 1.139 21 A HN 0.537 nan 8.150 nan 0.000 0.509 22 F N 0.944 121.041 119.950 0.245 0.000 2.506 22 F HA 0.125 4.651 4.527 -0.001 0.000 0.351 22 F C 1.386 177.293 175.800 0.179 0.000 1.136 22 F CA 0.860 59.058 58.000 0.331 0.000 1.298 22 F CB 0.676 39.837 39.000 0.267 0.000 1.145 22 F HN 0.692 nan 8.300 nan 0.000 0.593 23 Q N 1.967 121.992 119.800 0.376 0.000 2.349 23 Q HA 0.146 4.485 4.340 -0.001 0.000 0.287 23 Q C 1.113 177.208 176.000 0.159 0.000 1.044 23 Q CA 0.163 56.090 55.803 0.208 0.000 0.918 23 Q CB 1.131 29.966 28.738 0.163 0.000 1.242 23 Q HN 0.901 nan 8.270 nan 0.000 0.405 24 A N 4.000 126.880 122.820 0.100 0.000 1.896 24 A HA -0.319 4.000 4.320 -0.001 0.000 0.220 24 A C 1.633 179.226 177.584 0.016 0.000 1.206 24 A CA 2.329 54.400 52.037 0.056 0.000 0.647 24 A CB -0.642 18.380 19.000 0.036 0.000 0.828 24 A HN 0.945 nan 8.150 nan 0.000 0.455 25 E N -0.328 119.877 120.200 0.007 0.000 2.153 25 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 25 E C 1.858 178.407 176.600 -0.086 0.000 0.988 25 E CA 1.106 57.487 56.400 -0.032 0.000 0.811 25 E CB -0.200 29.491 29.700 -0.016 0.000 0.746 25 E HN 0.607 nan 8.360 nan 0.000 0.466 26 I N 0.622 121.143 120.570 -0.082 0.000 2.202 26 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 26 I C 2.271 178.179 176.117 -0.348 0.000 1.091 26 I CA 1.228 62.379 61.300 -0.249 0.000 1.368 26 I CB -1.408 36.513 38.000 -0.132 0.000 1.058 26 I HN 0.075 nan 8.210 nan 0.000 0.410 27 A N 0.540 123.249 122.820 -0.184 0.000 1.908 27 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 27 A C 2.254 179.731 177.584 -0.178 0.000 1.181 27 A CA 1.688 53.615 52.037 -0.184 0.000 0.627 27 A CB -0.720 18.280 19.000 -0.000 0.000 0.818 27 A HN 0.534 nan 8.150 nan 0.000 0.445 28 Q N -0.758 118.965 119.800 -0.128 0.000 2.084 28 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 28 Q C 2.159 178.072 176.000 -0.145 0.000 0.978 28 Q CA 1.302 57.037 55.803 -0.113 0.000 0.844 28 Q CB -0.365 28.321 28.738 -0.086 0.000 0.898 28 Q HN 0.654 nan 8.270 nan 0.000 0.426 29 L N 0.441 121.552 121.223 -0.187 0.000 2.017 29 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 29 L C 2.020 178.776 176.870 -0.191 0.000 1.073 29 L CA 1.848 56.579 54.840 -0.182 0.000 0.745 29 L CB -0.548 41.380 42.059 -0.219 0.000 0.894 29 L HN 0.390 nan 8.230 nan 0.000 0.432 30 M N -0.576 118.842 119.600 -0.304 0.000 2.159 30 M HA -0.202 4.278 4.480 -0.001 0.000 0.263 30 M C 2.455 178.636 176.300 -0.198 0.000 1.063 30 M CA 1.944 57.064 55.300 -0.300 0.000 1.110 30 M CB -0.307 31.992 32.600 -0.502 0.000 1.374 30 M HN 0.327 nan 8.290 nan 0.000 0.411 31 S N 0.653 116.255 115.700 -0.164 0.000 2.368 31 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 31 S C 1.776 176.334 174.600 -0.070 0.000 1.029 31 S CA 0.988 59.126 58.200 -0.103 0.000 0.988 31 S CB -0.216 62.935 63.200 -0.081 0.000 0.838 31 S HN 0.382 nan 8.310 nan 0.000 0.462 32 L N 1.167 122.344 121.223 -0.077 0.000 2.046 32 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 32 L C 2.346 179.199 176.870 -0.028 0.000 1.077 32 L CA 0.866 55.671 54.840 -0.057 0.000 0.747 32 L CB -0.518 41.485 42.059 -0.092 0.000 0.896 32 L HN 0.342 nan 8.230 nan 0.000 0.432 33 I N -0.113 120.445 120.570 -0.020 0.000 2.252 33 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 33 I C 2.484 178.613 176.117 0.020 0.000 1.102 33 I CA 1.665 62.980 61.300 0.025 0.000 1.385 33 I CB -0.691 37.354 38.000 0.076 0.000 1.064 33 I HN 0.308 nan 8.210 nan 0.000 0.414 34 I N 0.696 121.264 120.570 -0.003 0.000 2.617 34 I HA -0.192 3.977 4.170 -0.001 0.000 0.256 34 I C 1.644 177.738 176.117 -0.039 0.000 1.167 34 I CA 1.315 62.609 61.300 -0.010 0.000 1.469 34 I CB -0.113 37.876 38.000 -0.019 0.000 1.098 34 I HN 0.218 nan 8.210 nan 0.000 0.436 35 N N 0.611 119.297 118.700 -0.023 0.000 2.299 35 N HA 0.072 4.811 4.740 -0.001 0.000 0.187 35 N C 0.177 175.712 175.510 0.042 0.000 1.099 35 N CA 0.218 53.267 53.050 -0.001 0.000 0.867 35 N CB 0.334 38.834 38.487 0.021 0.000 0.974 35 N HN 0.267 nan 8.380 nan 0.000 0.477 36 T N 0.105 114.679 114.554 0.033 0.000 2.922 36 T HA 0.283 4.632 4.350 -0.001 0.000 0.285 36 T C 0.404 175.154 174.700 0.083 0.000 1.005 36 T CA -0.267 61.908 62.100 0.124 0.000 1.061 36 T CB 0.780 69.711 68.868 0.106 0.000 1.007 36 T HN -0.071 nan 8.240 nan 0.000 0.502 37 F N 1.371 121.376 119.950 0.091 0.000 2.713 37 F HA 0.271 4.797 4.527 -0.002 0.000 0.294 37 F C 0.416 176.290 175.800 0.124 0.000 1.152 37 F CA -1.018 57.035 58.000 0.089 0.000 1.385 37 F CB -0.525 38.508 39.000 0.054 0.000 0.981 37 F HN 0.546 nan 8.300 nan 0.000 0.514 38 Y N 1.320 121.697 120.300 0.128 0.000 2.881 38 Y HA -0.113 4.436 4.550 -0.003 0.000 0.335 38 Y C 1.855 177.815 175.900 0.101 0.000 1.263 38 Y CA 0.013 58.178 58.100 0.107 0.000 1.572 38 Y CB 0.794 39.305 38.460 0.085 0.000 1.237 38 Y HN 0.264 nan 8.280 nan 0.000 0.568 39 S N 2.780 118.266 115.700 -0.357 0.000 2.362 39 S HA -0.161 4.308 4.470 -0.001 0.000 0.221 39 S C 1.191 175.611 174.600 -0.300 0.000 1.032 39 S CA 0.882 58.935 58.200 -0.244 0.000 0.973 39 S CB -0.369 62.735 63.200 -0.160 0.000 0.849 39 S HN 0.740 nan 8.310 nan 0.000 0.465 40 N N 2.133 120.446 118.700 -0.644 0.000 3.210 40 N HA 0.165 4.904 4.740 -0.001 0.000 0.314 40 N C 0.660 176.169 175.510 -0.001 0.000 1.291 40 N CA -0.060 52.819 53.050 -0.284 0.000 1.202 40 N CB -0.395 37.957 38.487 -0.225 0.000 1.475 40 N HN 0.473 nan 8.380 nan 0.000 0.554 41 K N -0.001 120.452 120.400 0.088 0.000 2.280 41 K HA -0.186 4.134 4.320 -0.001 0.000 0.202 41 K C 1.430 178.142 176.600 0.188 0.000 1.047 41 K CA 1.104 57.511 56.287 0.199 0.000 0.942 41 K CB 0.089 32.668 32.500 0.131 0.000 0.739 41 K HN 0.630 nan 8.250 nan 0.000 0.457 42 E N 1.801 122.109 120.200 0.180 0.000 2.273 42 E HA -0.223 4.127 4.350 -0.001 0.000 0.198 42 E C 1.712 178.208 176.600 -0.174 0.000 1.002 42 E CA 1.281 57.746 56.400 0.108 0.000 0.828 42 E CB -0.791 29.032 29.700 0.205 0.000 0.747 42 E HN 0.575 nan 8.360 nan 0.000 0.491 43 I N -0.460 120.025 120.570 -0.141 0.000 3.010 43 I HA -0.102 4.067 4.170 -0.001 0.000 0.271 43 I C 2.155 178.131 176.117 -0.234 0.000 1.293 43 I CA 0.515 61.643 61.300 -0.287 0.000 1.452 43 I CB -0.794 37.135 38.000 -0.118 0.000 1.082 43 I HN 0.092 nan 8.210 nan 0.000 0.484 44 F N 0.577 120.403 119.950 -0.207 0.000 2.171 44 F HA -0.071 4.456 4.527 -0.001 0.000 0.300 44 F C 1.964 177.640 175.800 -0.206 0.000 1.090 44 F CA 1.131 59.002 58.000 -0.214 0.000 1.293 44 F CB -0.937 37.898 39.000 -0.275 0.000 1.013 44 F HN 0.055 nan 8.300 nan 0.000 0.486 45 L N 0.388 120.640 121.223 -1.618 0.000 2.056 45 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 45 L C 2.982 179.555 176.870 -0.494 0.000 1.078 45 L CA 1.540 55.700 54.840 -1.133 0.000 0.749 45 L CB -0.476 40.952 42.059 -1.052 0.000 0.901 45 L HN 0.269 nan 8.230 nan 0.000 0.433 46 R N -0.215 120.040 120.500 -0.409 0.000 2.081 46 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 46 R C 2.052 178.262 176.300 -0.150 0.000 1.131 46 R CA 1.497 57.470 56.100 -0.211 0.000 0.960 46 R CB -0.011 30.172 30.300 -0.195 0.000 0.856 46 R HN 0.320 nan 8.270 nan 0.000 0.436 47 E N 0.749 120.852 120.200 -0.163 0.000 2.110 47 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 47 E C 2.106 178.656 176.600 -0.084 0.000 0.988 47 E CA 1.025 57.365 56.400 -0.100 0.000 0.804 47 E CB -0.175 29.474 29.700 -0.084 0.000 0.745 47 E HN 0.436 nan 8.360 nan 0.000 0.458 48 L N 0.190 121.346 121.223 -0.111 0.000 2.131 48 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 48 L C 2.502 179.329 176.870 -0.071 0.000 1.087 48 L CA 0.593 55.389 54.840 -0.072 0.000 0.767 48 L CB -0.285 41.730 42.059 -0.072 0.000 0.917 48 L HN 0.060 nan 8.230 nan 0.000 0.441 49 I N -0.681 119.831 120.570 -0.096 0.000 2.394 49 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 49 I C 2.530 178.631 176.117 -0.027 0.000 1.136 49 I CA 0.868 62.130 61.300 -0.064 0.000 1.425 49 I CB -0.116 37.842 38.000 -0.071 0.000 1.079 49 I HN 0.186 nan 8.210 nan 0.000 0.425 50 S N 0.944 116.625 115.700 -0.031 0.000 2.356 50 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 50 S C 1.750 176.344 174.600 -0.009 0.000 1.032 50 S CA 1.320 59.516 58.200 -0.007 0.000 1.005 50 S CB -0.381 62.809 63.200 -0.017 0.000 0.867 50 S HN 0.440 nan 8.310 nan 0.000 0.449 51 N N 1.657 120.342 118.700 -0.026 0.000 2.069 51 N HA -0.027 4.712 4.740 -0.001 0.000 0.191 51 N C 1.893 177.379 175.510 -0.039 0.000 1.031 51 N CA 1.234 54.263 53.050 -0.034 0.000 0.852 51 N CB -0.724 37.741 38.487 -0.036 0.000 1.018 51 N HN 0.239 nan 8.380 nan 0.000 0.423 52 S N 0.045 115.720 115.700 -0.042 0.000 2.359 52 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 52 S C 2.099 176.657 174.600 -0.069 0.000 1.035 52 S CA 1.343 59.506 58.200 -0.061 0.000 1.018 52 S CB -0.514 62.650 63.200 -0.060 0.000 0.876 52 S HN 0.419 nan 8.310 nan 0.000 0.448 53 S N 1.246 116.946 115.700 -0.001 0.000 2.359 53 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 53 S C 1.477 176.123 174.600 0.075 0.000 1.035 53 S CA 1.658 59.916 58.200 0.096 0.000 1.018 53 S CB -0.611 62.700 63.200 0.185 0.000 0.876 53 S HN 0.415 nan 8.310 nan 0.000 0.448 54 D N 1.290 121.712 120.400 0.036 0.000 2.117 54 D HA 0.022 4.661 4.640 -0.001 0.000 0.197 54 D C 2.200 178.497 176.300 -0.006 0.000 0.987 54 D CA 1.291 55.306 54.000 0.025 0.000 0.829 54 D CB -0.695 40.107 40.800 0.003 0.000 0.961 54 D HN 0.496 nan 8.370 nan 0.000 0.460 55 A N 0.410 123.203 122.820 -0.045 0.000 1.972 55 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 55 A C 2.320 179.844 177.584 -0.100 0.000 1.169 55 A CA 0.793 52.791 52.037 -0.065 0.000 0.635 55 A CB -0.635 18.317 19.000 -0.081 0.000 0.810 55 A HN 0.203 nan 8.150 nan 0.000 0.446 56 L N -0.671 120.442 121.223 -0.183 0.000 2.109 56 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 56 L C 1.955 178.743 176.870 -0.137 0.000 1.086 56 L CA 1.103 55.737 54.840 -0.344 0.000 0.760 56 L CB -0.533 40.949 42.059 -0.960 0.000 0.910 56 L HN 0.276 nan 8.230 nan 0.000 0.437 57 D N 0.229 120.652 120.400 0.039 0.000 2.117 57 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 57 D C 2.052 178.425 176.300 0.121 0.000 0.987 57 D CA 1.192 55.290 54.000 0.163 0.000 0.829 57 D CB 0.049 40.933 40.800 0.141 0.000 0.961 57 D HN 0.142 nan 8.370 nan 0.000 0.460 58 K N 0.744 121.188 120.400 0.073 0.000 1.991 58 K HA -0.147 4.173 4.320 -0.001 0.000 0.212 58 K C 2.046 178.689 176.600 0.071 0.000 1.049 58 K CA 0.805 57.148 56.287 0.093 0.000 0.932 58 K CB -0.572 31.955 32.500 0.044 0.000 0.717 58 K HN 0.007 nan 8.250 nan 0.000 0.441 59 I N 1.254 121.822 120.570 -0.003 0.000 2.286 59 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 59 I C 2.316 178.432 176.117 -0.001 0.000 1.115 59 I CA 1.403 62.680 61.300 -0.038 0.000 1.392 59 I CB -0.389 37.559 38.000 -0.086 0.000 1.065 59 I HN 0.257 nan 8.210 nan 0.000 0.418 60 R N -0.830 119.697 120.500 0.044 0.000 2.083 60 R HA -0.274 4.065 4.340 -0.001 0.000 0.237 60 R C 2.486 178.860 176.300 0.123 0.000 1.137 60 R CA 2.059 58.212 56.100 0.087 0.000 0.951 60 R CB -0.729 29.663 30.300 0.154 0.000 0.851 60 R HN 0.473 nan 8.270 nan 0.000 0.434 61 Y N 1.788 122.099 120.300 0.018 0.000 2.163 61 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 61 Y C 1.714 177.617 175.900 0.004 0.000 1.136 61 Y CA 1.868 59.976 58.100 0.013 0.000 1.147 61 Y CB -0.305 38.163 38.460 0.014 0.000 0.987 61 Y HN 0.179 nan 8.280 nan 0.000 0.509 62 E N -0.358 119.710 120.200 -0.219 0.000 2.110 62 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 62 E C 2.302 178.784 176.600 -0.196 0.000 0.988 62 E CA 1.594 57.811 56.400 -0.304 0.000 0.804 62 E CB -0.282 29.326 29.700 -0.155 0.000 0.745 62 E HN 0.598 nan 8.360 nan 0.000 0.458 63 S N 0.980 116.618 115.700 -0.104 0.000 2.442 63 S HA -0.096 4.373 4.470 -0.001 0.000 0.236 63 S C 2.045 176.610 174.600 -0.058 0.000 1.007 63 S CA 0.516 58.677 58.200 -0.065 0.000 0.965 63 S CB -0.415 62.766 63.200 -0.032 0.000 0.773 63 S HN 0.184 nan 8.310 nan 0.000 0.504 64 L N 1.689 122.875 121.223 -0.062 0.000 2.127 64 L HA -0.083 4.256 4.340 -0.001 0.000 0.211 64 L C 2.934 179.772 176.870 -0.054 0.000 1.089 64 L CA 1.705 56.528 54.840 -0.028 0.000 0.757 64 L CB -0.947 41.132 42.059 0.034 0.000 0.899 64 L HN 0.669 nan 8.230 nan 0.000 0.434 65 T N -6.261 108.225 114.554 -0.113 0.000 2.990 65 T HA 0.042 4.391 4.350 -0.001 0.000 0.250 65 T C 0.559 175.215 174.700 -0.075 0.000 1.041 65 T CA -0.184 61.861 62.100 -0.090 0.000 1.010 65 T CB 0.333 69.128 68.868 -0.122 0.000 1.003 65 T HN -0.010 nan 8.240 nan 0.000 0.499 66 D N 1.728 122.079 120.400 -0.082 0.000 2.400 66 D HA 0.366 5.005 4.640 -0.001 0.000 0.272 66 D C -2.271 174.000 176.300 -0.049 0.000 1.220 66 D CA -2.245 51.719 54.000 -0.060 0.000 0.897 66 D CB 1.756 42.517 40.800 -0.064 0.000 1.134 66 D HN -0.060 nan 8.370 nan 0.000 0.507 67 P HA -0.174 nan 4.420 nan 0.000 0.218 67 P C 1.474 178.758 177.300 -0.027 0.000 1.146 67 P CA 1.133 64.216 63.100 -0.028 0.000 0.813 67 P CB 0.228 31.916 31.700 -0.020 0.000 0.778 68 S N -1.047 114.637 115.700 -0.026 0.000 2.469 68 S HA -0.115 4.354 4.470 -0.001 0.000 0.238 68 S C 1.766 176.350 174.600 -0.027 0.000 0.998 68 S CA 0.809 58.996 58.200 -0.022 0.000 0.957 68 S CB -0.838 62.352 63.200 -0.017 0.000 0.764 68 S HN 0.052 nan 8.310 nan 0.000 0.514 69 K N 1.206 121.584 120.400 -0.037 0.000 2.360 69 K HA 0.112 4.431 4.320 -0.001 0.000 0.201 69 K C 1.420 177.989 176.600 -0.051 0.000 1.046 69 K CA 0.692 56.950 56.287 -0.048 0.000 0.940 69 K CB -0.445 32.018 32.500 -0.062 0.000 0.748 69 K HN 0.523 nan 8.250 nan 0.000 0.465 70 L N 0.490 121.689 121.223 -0.040 0.000 2.667 70 L HA 0.037 4.376 4.340 -0.001 0.000 0.232 70 L C 0.780 177.632 176.870 -0.031 0.000 1.138 70 L CA -0.099 54.718 54.840 -0.038 0.000 0.921 70 L CB 0.014 42.054 42.059 -0.033 0.000 1.180 70 L HN -0.079 nan 8.230 nan 0.000 0.487 71 D N 0.375 120.760 120.400 -0.026 0.000 2.309 71 D HA -0.118 4.522 4.640 -0.001 0.000 0.212 71 D C 1.839 178.129 176.300 -0.018 0.000 0.968 71 D CA 1.215 55.204 54.000 -0.019 0.000 0.882 71 D CB 0.169 40.961 40.800 -0.014 0.000 0.918 71 D HN 0.333 nan 8.370 nan 0.000 0.503 72 S N -0.619 115.067 115.700 -0.024 0.000 2.660 72 S HA 0.449 4.918 4.470 -0.001 0.000 0.227 72 S C 0.874 175.460 174.600 -0.024 0.000 0.948 72 S CA -0.041 58.146 58.200 -0.022 0.000 0.948 72 S CB 0.567 63.751 63.200 -0.027 0.000 0.779 72 S HN 0.248 nan 8.310 nan 0.000 0.487 73 G N 0.816 109.599 108.800 -0.028 0.000 3.088 73 G HA2 0.013 3.972 3.960 -0.001 0.000 0.620 73 G HA3 0.013 3.972 3.960 -0.001 0.000 0.620 73 G C -0.259 174.612 174.900 -0.047 0.000 1.375 73 G CA -0.848 44.232 45.100 -0.034 0.000 1.016 73 G HN 0.139 nan 8.290 nan 0.000 0.590 74 K N -0.003 120.367 120.400 -0.050 0.000 2.323 74 K HA 0.144 4.463 4.320 -0.001 0.000 0.197 74 K C 0.811 177.368 176.600 -0.071 0.000 1.043 74 K CA 0.440 56.698 56.287 -0.050 0.000 0.997 74 K CB 0.179 32.657 32.500 -0.036 0.000 0.807 74 K HN 0.484 nan 8.250 nan 0.000 0.497 75 E N 1.195 121.325 120.200 -0.117 0.000 2.366 75 E HA 0.060 4.409 4.350 -0.001 0.000 0.266 75 E C -0.763 175.703 176.600 -0.223 0.000 1.015 75 E CA 0.367 56.640 56.400 -0.210 0.000 0.906 75 E CB 0.405 29.890 29.700 -0.359 0.000 0.979 75 E HN 0.101 nan 8.360 nan 0.000 0.443 76 L N 5.577 126.711 121.223 -0.149 0.000 2.301 76 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 76 L C 0.079 176.971 176.870 0.036 0.000 1.022 76 L CA -0.486 54.302 54.840 -0.086 0.000 0.854 76 L CB 0.113 42.153 42.059 -0.032 0.000 1.226 76 L HN 0.736 nan 8.230 nan 0.000 0.429 77 H N 2.072 121.110 119.070 -0.053 0.000 2.905 77 H HA 0.719 5.274 4.556 -0.002 0.000 0.280 77 H C -1.392 173.921 175.328 -0.025 0.000 1.445 77 H CA -1.251 54.803 56.048 0.011 0.000 1.165 77 H CB 2.022 31.820 29.762 0.060 0.000 1.857 77 H HN 0.268 nan 8.280 nan 0.000 0.567 78 I N 1.026 121.601 120.570 0.009 0.000 2.533 78 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 78 I C -1.160 174.840 176.117 -0.195 0.000 1.056 78 I CA -0.522 60.710 61.300 -0.112 0.000 1.057 78 I CB 2.090 40.069 38.000 -0.035 0.000 1.240 78 I HN 0.552 nan 8.210 nan 0.000 0.423 79 N N 6.521 125.061 118.700 -0.267 0.000 2.321 79 N HA 0.649 5.388 4.740 -0.001 0.000 0.299 79 N C -1.390 173.912 175.510 -0.346 0.000 1.048 79 N CA -0.728 52.132 53.050 -0.317 0.000 0.836 79 N CB 2.267 40.464 38.487 -0.484 0.000 1.269 79 N HN 0.337 nan 8.380 nan 0.000 0.486 80 L N 3.355 124.393 121.223 -0.307 0.000 2.305 80 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 80 L C -0.767 175.908 176.870 -0.324 0.000 1.013 80 L CA -0.587 54.112 54.840 -0.235 0.000 0.819 80 L CB 1.152 43.153 42.059 -0.097 0.000 1.227 80 L HN 0.442 nan 8.230 nan 0.000 0.417 81 I N 5.566 125.945 120.570 -0.319 0.000 2.420 81 I HA 0.355 4.524 4.170 -0.001 0.000 0.282 81 I C -2.331 173.729 176.117 -0.095 0.000 1.019 81 I CA -1.696 59.444 61.300 -0.267 0.000 1.130 81 I CB 1.951 39.722 38.000 -0.382 0.000 1.262 81 I HN 0.333 nan 8.210 nan 0.000 0.454 82 P HA 0.244 nan 4.420 nan 0.000 0.290 82 P C -1.187 176.123 177.300 0.017 0.000 1.275 82 P CA -0.581 62.524 63.100 0.009 0.000 0.841 82 P CB 1.809 33.531 31.700 0.036 0.000 1.042 83 N N 2.360 121.066 118.700 0.009 0.000 2.594 83 N HA 0.097 4.836 4.740 -0.001 0.000 0.280 83 N C 0.486 176.005 175.510 0.014 0.000 1.156 83 N CA -0.281 52.777 53.050 0.015 0.000 0.831 83 N CB 1.142 39.633 38.487 0.007 0.000 1.379 83 N HN 0.197 nan 8.380 nan 0.000 0.536 84 K N 1.441 121.852 120.400 0.019 0.000 2.211 84 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 84 K C 1.008 177.619 176.600 0.018 0.000 1.050 84 K CA 1.153 57.451 56.287 0.017 0.000 0.945 84 K CB 0.409 32.919 32.500 0.016 0.000 0.732 84 K HN 0.427 nan 8.250 nan 0.000 0.451 85 Q N 0.851 120.663 119.800 0.020 0.000 2.079 85 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 85 Q C 1.113 177.129 176.000 0.025 0.000 0.974 85 Q CA 1.374 57.190 55.803 0.021 0.000 0.840 85 Q CB 0.115 28.867 28.738 0.022 0.000 0.898 85 Q HN 0.252 nan 8.270 nan 0.000 0.430 86 D N -0.558 119.857 120.400 0.025 0.000 2.349 86 D HA 0.041 4.681 4.640 -0.001 0.000 0.214 86 D C -0.188 176.133 176.300 0.035 0.000 1.063 86 D CA -0.008 54.013 54.000 0.035 0.000 0.847 86 D CB 0.188 41.007 40.800 0.032 0.000 0.933 86 D HN 0.141 nan 8.370 nan 0.000 0.513 87 R N 1.286 121.798 120.500 0.021 0.000 3.333 87 R HA -0.170 4.169 4.340 -0.001 0.000 0.256 87 R C -0.963 175.334 176.300 -0.006 0.000 1.010 87 R CA 0.930 57.040 56.100 0.017 0.000 0.680 87 R CB -2.138 28.180 30.300 0.030 0.000 1.102 87 R HN 0.318 nan 8.270 nan 0.000 0.440 88 T N -1.871 112.661 114.554 -0.037 0.000 2.906 88 T HA 0.655 5.004 4.350 -0.001 0.000 0.295 88 T C -0.661 173.995 174.700 -0.073 0.000 1.061 88 T CA -1.146 60.891 62.100 -0.107 0.000 1.000 88 T CB 2.259 71.012 68.868 -0.191 0.000 1.103 88 T HN 0.158 nan 8.240 nan 0.000 0.486 89 L N 1.656 122.828 121.223 -0.084 0.000 2.376 89 L HA 0.719 5.058 4.340 -0.001 0.000 0.275 89 L C -0.712 176.115 176.870 -0.073 0.000 0.987 89 L CA -0.089 54.729 54.840 -0.037 0.000 0.828 89 L CB 1.917 44.002 42.059 0.043 0.000 1.249 89 L HN 0.968 nan 8.230 nan 0.000 0.409 90 T N 6.078 120.575 114.554 -0.094 0.000 2.797 90 T HA 0.651 5.000 4.350 -0.001 0.000 0.279 90 T C -0.529 174.094 174.700 -0.128 0.000 0.991 90 T CA -0.106 61.926 62.100 -0.113 0.000 0.979 90 T CB 1.088 69.877 68.868 -0.132 0.000 0.943 90 T HN 0.335 nan 8.240 nan 0.000 0.444 91 I N 3.509 124.020 120.570 -0.098 0.000 2.330 91 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 91 I C -0.345 175.705 176.117 -0.112 0.000 1.001 91 I CA -0.476 60.758 61.300 -0.109 0.000 1.193 91 I CB 1.459 39.414 38.000 -0.074 0.000 1.345 91 I HN 0.323 nan 8.210 nan 0.000 0.461 92 V N 5.501 125.322 119.914 -0.156 0.000 2.680 92 V HA 0.705 4.824 4.120 -0.001 0.000 0.309 92 V C -0.764 175.255 176.094 -0.124 0.000 1.052 92 V CA -0.607 61.612 62.300 -0.134 0.000 0.908 92 V CB 2.075 33.798 31.823 -0.167 0.000 1.001 92 V HN 0.875 nan 8.190 nan 0.000 0.431 93 D N 0.623 120.976 120.400 -0.078 0.000 2.570 93 D HA 0.511 5.151 4.640 -0.001 0.000 0.244 93 D C -0.091 176.198 176.300 -0.018 0.000 1.178 93 D CA -0.358 53.608 54.000 -0.057 0.000 0.881 93 D CB 2.011 42.764 40.800 -0.080 0.000 1.453 93 D HN 0.508 nan 8.370 nan 0.000 0.447 94 T N -1.799 112.762 114.554 0.012 0.000 3.268 94 T HA 0.562 4.911 4.350 -0.001 0.000 0.258 94 T C 0.866 175.523 174.700 -0.073 0.000 0.966 94 T CA -0.465 61.635 62.100 0.000 0.000 0.952 94 T CB -0.184 68.714 68.868 0.049 0.000 1.132 94 T HN 0.569 nan 8.240 nan 0.000 0.536 95 G N 1.073 109.814 108.800 -0.098 0.000 2.516 95 G HA2 0.429 4.389 3.960 -0.001 0.000 0.276 95 G HA3 0.429 4.389 3.960 -0.001 0.000 0.276 95 G C 0.835 175.663 174.900 -0.119 0.000 1.390 95 G CA -0.703 44.321 45.100 -0.127 0.000 1.050 95 G HN 0.314 nan 8.290 nan 0.000 0.519 96 I N 0.249 120.746 120.570 -0.122 0.000 2.423 96 I HA 0.127 4.296 4.170 -0.001 0.000 0.254 96 I C 1.598 177.597 176.117 -0.196 0.000 1.151 96 I CA 1.939 63.134 61.300 -0.175 0.000 1.421 96 I CB -0.732 37.202 38.000 -0.110 0.000 1.079 96 I HN 1.111 nan 8.210 nan 0.000 0.431 97 G N 0.195 108.946 108.800 -0.082 0.000 2.796 97 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.226 97 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.226 97 G C -0.308 174.651 174.900 0.098 0.000 1.381 97 G CA -0.030 45.062 45.100 -0.014 0.000 0.867 97 G HN 0.280 nan 8.290 nan 0.000 0.552 98 M N 0.991 120.651 119.600 0.099 0.000 2.395 98 M HA 0.479 4.958 4.480 -0.001 0.000 0.307 98 M C 0.836 177.169 176.300 0.055 0.000 1.091 98 M CA -0.382 54.954 55.300 0.060 0.000 0.919 98 M CB 2.524 35.079 32.600 -0.075 0.000 1.662 98 M HN 1.060 nan 8.290 nan 0.000 0.440 99 T N -1.781 112.729 114.554 -0.073 0.000 2.754 99 T HA 0.257 4.606 4.350 -0.001 0.000 0.286 99 T C 0.963 175.578 174.700 -0.141 0.000 0.997 99 T CA -0.594 61.438 62.100 -0.113 0.000 0.982 99 T CB 1.186 69.904 68.868 -0.251 0.000 1.027 99 T HN 0.821 nan 8.240 nan 0.000 0.529 100 K N 0.097 120.357 120.400 -0.234 0.000 2.057 100 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 100 K C 2.425 178.852 176.600 -0.289 0.000 1.049 100 K CA 1.263 57.261 56.287 -0.482 0.000 0.931 100 K CB -0.854 31.166 32.500 -0.800 0.000 0.714 100 K HN 0.707 nan 8.250 nan 0.000 0.440 101 A N 1.560 124.256 122.820 -0.205 0.000 1.902 101 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 101 A C 1.646 179.137 177.584 -0.155 0.000 1.181 101 A CA 1.935 53.879 52.037 -0.154 0.000 0.623 101 A CB -0.531 18.400 19.000 -0.116 0.000 0.818 101 A HN 0.385 nan 8.150 nan 0.000 0.443 102 D N 0.206 120.509 120.400 -0.161 0.000 2.104 102 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 102 D C 1.971 178.147 176.300 -0.206 0.000 0.994 102 D CA 1.122 55.027 54.000 -0.157 0.000 0.830 102 D CB -0.438 40.280 40.800 -0.137 0.000 0.959 102 D HN 0.447 nan 8.370 nan 0.000 0.452 103 L N 0.474 121.562 121.223 -0.224 0.000 1.989 103 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 103 L C 2.584 179.267 176.870 -0.312 0.000 1.071 103 L CA 0.970 55.632 54.840 -0.297 0.000 0.749 103 L CB -0.359 41.592 42.059 -0.180 0.000 0.890 103 L HN 0.036 nan 8.230 nan 0.000 0.431 104 I N -0.340 120.093 120.570 -0.228 0.000 2.315 104 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 104 I C 2.240 178.275 176.117 -0.137 0.000 1.117 104 I CA 1.445 62.620 61.300 -0.209 0.000 1.404 104 I CB -0.308 37.510 38.000 -0.302 0.000 1.071 104 I HN 0.376 nan 8.210 nan 0.000 0.419 105 N N 0.958 119.578 118.700 -0.134 0.000 2.197 105 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 105 N C 1.597 177.053 175.510 -0.089 0.000 1.030 105 N CA 1.285 54.288 53.050 -0.079 0.000 0.851 105 N CB -0.002 38.443 38.487 -0.071 0.000 1.003 105 N HN 0.078 nan 8.380 nan 0.000 0.430 106 N N 0.115 118.719 118.700 -0.158 0.000 2.244 106 N HA -0.032 4.707 4.740 -0.001 0.000 0.183 106 N C 1.175 176.540 175.510 -0.240 0.000 1.016 106 N CA 0.834 53.774 53.050 -0.183 0.000 0.866 106 N CB -0.075 38.269 38.487 -0.239 0.000 0.980 106 N HN 0.370 nan 8.380 nan 0.000 0.430 107 L N -1.289 119.707 121.223 -0.379 0.000 2.590 107 L HA 0.290 4.630 4.340 -0.001 0.000 0.227 107 L C 1.732 178.592 176.870 -0.017 0.000 1.099 107 L CA 0.260 54.823 54.840 -0.463 0.000 0.872 107 L CB 0.218 41.533 42.059 -1.239 0.000 1.088 107 L HN 0.127 nan 8.230 nan 0.000 0.479 108 G N -0.415 108.360 108.800 -0.042 0.000 2.944 108 G HA2 0.083 4.042 3.960 -0.001 0.000 0.220 108 G HA3 0.083 4.042 3.960 -0.001 0.000 0.220 108 G C 0.559 175.679 174.900 0.365 0.000 1.100 108 G CA 0.664 45.898 45.100 0.223 0.000 0.780 108 G HN 0.298 nan 8.290 nan 0.000 0.539 109 T N -2.754 111.924 114.554 0.207 0.000 2.883 109 T HA 0.498 4.847 4.350 -0.001 0.000 0.296 109 T C 1.235 176.009 174.700 0.124 0.000 1.117 109 T CA -0.681 61.518 62.100 0.165 0.000 1.006 109 T CB 1.678 70.613 68.868 0.112 0.000 1.191 109 T HN -0.139 nan 8.240 nan 0.000 0.508 110 I N 1.530 122.158 120.570 0.097 0.000 2.163 110 I HA -0.017 4.152 4.170 -0.001 0.000 0.243 110 I C 2.447 178.606 176.117 0.069 0.000 1.085 110 I CA 1.629 62.976 61.300 0.079 0.000 1.347 110 I CB -1.174 36.863 38.000 0.061 0.000 1.044 110 I HN 1.107 nan 8.210 nan 0.000 0.408 111 A N 1.657 124.509 122.820 0.054 0.000 5.391 111 A HA -0.401 3.918 4.320 -0.001 0.000 0.315 111 A C 1.555 179.160 177.584 0.035 0.000 1.874 111 A CA 2.266 54.324 52.037 0.035 0.000 0.714 111 A CB -1.476 17.535 19.000 0.018 0.000 1.335 111 A HN 0.561 nan 8.150 nan 0.000 0.382 112 K N 0.837 121.253 120.400 0.027 0.000 2.404 112 K HA 0.338 4.657 4.320 -0.001 0.000 0.194 112 K C 0.786 177.412 176.600 0.043 0.000 1.023 112 K CA 1.035 57.339 56.287 0.028 0.000 1.094 112 K CB -0.225 32.283 32.500 0.014 0.000 0.841 112 K HN 1.178 nan 8.250 nan 0.000 0.523 113 S N -0.004 115.732 115.700 0.059 0.000 2.608 113 S HA 0.253 4.723 4.470 -0.001 0.000 0.261 113 S C 0.840 175.508 174.600 0.114 0.000 1.314 113 S CA -0.322 57.931 58.200 0.088 0.000 0.992 113 S CB 1.260 64.527 63.200 0.112 0.000 0.935 113 S HN 0.283 nan 8.310 nan 0.000 0.564 114 G N 0.354 109.256 108.800 0.171 0.000 4.125 114 G HA2 0.327 4.286 3.960 -0.001 0.000 0.301 114 G HA3 0.327 4.286 3.960 -0.001 0.000 0.301 114 G C 0.683 175.708 174.900 0.209 0.000 1.273 114 G CA -0.266 44.975 45.100 0.235 0.000 1.095 114 G HN 0.728 nan 8.290 nan 0.000 0.582 115 T N 0.374 115.011 114.554 0.139 0.000 2.624 115 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 115 T C 2.283 177.010 174.700 0.046 0.000 1.041 115 T CA 1.651 63.813 62.100 0.103 0.000 1.159 115 T CB -0.063 68.837 68.868 0.053 0.000 0.863 115 T HN 0.488 nan 8.240 nan 0.000 0.434 116 K N 0.932 121.350 120.400 0.031 0.000 2.009 116 K HA -0.118 4.201 4.320 -0.001 0.000 0.210 116 K C 2.558 179.136 176.600 -0.036 0.000 1.049 116 K CA 1.460 57.743 56.287 -0.007 0.000 0.929 116 K CB -0.423 32.085 32.500 0.013 0.000 0.714 116 K HN 0.284 nan 8.250 nan 0.000 0.440 117 A N 0.901 123.731 122.820 0.015 0.000 1.908 117 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 117 A C 2.086 179.510 177.584 -0.268 0.000 1.181 117 A CA 1.659 53.700 52.037 0.007 0.000 0.627 117 A CB -0.949 18.191 19.000 0.234 0.000 0.818 117 A HN 0.587 nan 8.150 nan 0.000 0.445 118 F N 0.133 119.656 119.950 -0.711 0.000 2.134 118 F HA -0.204 4.321 4.527 -0.003 0.000 0.299 118 F C 2.401 177.879 175.800 -0.536 0.000 1.097 118 F CA 1.905 59.216 58.000 -1.148 0.000 1.264 118 F CB -0.128 38.358 39.000 -0.856 0.000 1.001 118 F HN 0.149 nan 8.300 nan 0.000 0.479 119 M N 0.033 119.356 119.600 -0.461 0.000 2.159 119 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 119 M C 1.928 178.019 176.300 -0.348 0.000 1.063 119 M CA 1.710 56.737 55.300 -0.455 0.000 1.110 119 M CB -0.674 31.778 32.600 -0.246 0.000 1.374 119 M HN 0.230 nan 8.290 nan 0.000 0.411 120 E N 0.712 120.765 120.200 -0.245 0.000 2.072 120 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 120 E C 2.172 178.670 176.600 -0.170 0.000 0.985 120 E CA 1.182 57.485 56.400 -0.161 0.000 0.801 120 E CB -0.156 29.490 29.700 -0.090 0.000 0.750 120 E HN 0.502 nan 8.360 nan 0.000 0.452 121 A N 1.511 124.198 122.820 -0.221 0.000 1.933 121 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 121 A C 2.212 179.686 177.584 -0.184 0.000 1.175 121 A CA 1.005 52.953 52.037 -0.148 0.000 0.628 121 A CB -0.639 18.294 19.000 -0.112 0.000 0.814 121 A HN 0.134 nan 8.150 nan 0.000 0.444 122 L N -0.773 120.232 121.223 -0.362 0.000 2.083 122 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 122 L C 2.783 179.543 176.870 -0.184 0.000 1.083 122 L CA 1.496 56.141 54.840 -0.325 0.000 0.752 122 L CB -0.554 41.191 42.059 -0.522 0.000 0.899 122 L HN 0.530 nan 8.230 nan 0.000 0.433 123 Q N -0.432 119.266 119.800 -0.170 0.000 2.297 123 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 123 Q C 1.881 177.841 176.000 -0.066 0.000 0.962 123 Q CA 1.136 56.876 55.803 -0.105 0.000 0.879 123 Q CB -0.047 28.632 28.738 -0.098 0.000 0.947 123 Q HN 0.499 nan 8.270 nan 0.000 0.462 124 A N 0.017 122.800 122.820 -0.062 0.000 2.337 124 A HA 0.413 4.732 4.320 -0.001 0.000 0.227 124 A C 1.272 178.851 177.584 -0.009 0.000 1.259 124 A CA 0.567 52.588 52.037 -0.026 0.000 0.870 124 A CB -0.070 18.921 19.000 -0.014 0.000 0.927 124 A HN 0.401 nan 8.150 nan 0.000 0.497 125 G N -1.833 106.957 108.800 -0.017 0.000 2.157 125 G HA2 0.110 4.069 3.960 -0.001 0.000 0.239 125 G HA3 0.110 4.069 3.960 -0.001 0.000 0.239 125 G C 0.503 175.420 174.900 0.029 0.000 0.982 125 G CA 0.181 45.286 45.100 0.008 0.000 0.650 125 G HN 1.538 nan 8.290 nan 0.000 0.527 126 A N -0.358 122.472 122.820 0.018 0.000 2.386 126 A HA 0.553 4.872 4.320 -0.001 0.000 0.246 126 A C 0.291 177.920 177.584 0.076 0.000 1.089 126 A CA 0.897 52.977 52.037 0.072 0.000 0.790 126 A CB 0.334 19.389 19.000 0.091 0.000 1.042 126 A HN 0.596 nan 8.150 nan 0.000 0.497 127 D N -0.179 120.304 120.400 0.139 0.000 2.175 127 D HA 0.386 5.026 4.640 -0.001 0.000 0.248 127 D C 1.175 177.541 176.300 0.109 0.000 1.047 127 D CA -0.632 53.450 54.000 0.137 0.000 0.883 127 D CB 0.515 41.429 40.800 0.189 0.000 1.180 127 D HN 0.196 nan 8.370 nan 0.000 0.438 128 I N 2.034 122.517 120.570 -0.144 0.000 2.335 128 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 128 I C 2.168 178.192 176.117 -0.156 0.000 1.129 128 I CA 1.126 62.263 61.300 -0.272 0.000 1.402 128 I CB -1.460 35.887 38.000 -1.089 0.000 1.069 128 I HN 0.523 nan 8.210 nan 0.000 0.424 129 S N 0.342 115.991 115.700 -0.085 0.000 2.493 129 S HA -0.127 4.343 4.470 -0.001 0.000 0.243 129 S C 1.714 176.356 174.600 0.070 0.000 0.991 129 S CA 0.795 59.042 58.200 0.079 0.000 0.957 129 S CB -0.530 62.806 63.200 0.227 0.000 0.756 129 S HN 0.476 nan 8.310 nan 0.000 0.521 130 M N 0.480 120.151 119.600 0.118 0.000 2.561 130 M HA 0.357 4.836 4.480 -0.001 0.000 0.238 130 M C 1.790 178.130 176.300 0.066 0.000 1.131 130 M CA 0.118 55.501 55.300 0.139 0.000 1.046 130 M CB -0.334 32.439 32.600 0.288 0.000 1.532 130 M HN 0.328 nan 8.290 nan 0.000 0.497 131 I N 0.821 121.305 120.570 -0.144 0.000 2.236 131 I HA -0.283 3.886 4.170 -0.001 0.000 0.249 131 I C 2.112 178.060 176.117 -0.282 0.000 1.102 131 I CA 1.771 62.705 61.300 -0.611 0.000 1.365 131 I CB -0.143 37.573 38.000 -0.473 0.000 1.051 131 I HN 0.371 nan 8.210 nan 0.000 0.420 132 G N -0.470 108.246 108.800 -0.140 0.000 2.432 132 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 132 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 132 G C 1.462 176.290 174.900 -0.120 0.000 1.135 132 G CA 0.733 45.773 45.100 -0.100 0.000 0.767 132 G HN 0.433 nan 8.290 nan 0.000 0.550 133 Q N -0.465 119.222 119.800 -0.188 0.000 2.488 133 Q HA 0.117 4.456 4.340 -0.001 0.000 0.211 133 Q C 0.961 176.661 176.000 -0.501 0.000 0.967 133 Q CA 0.638 56.234 55.803 -0.345 0.000 0.926 133 Q CB -0.305 28.160 28.738 -0.456 0.000 0.992 133 Q HN 0.518 nan 8.270 nan 0.000 0.506 134 F N -1.602 118.269 119.950 -0.132 0.000 2.653 134 F HA 0.377 4.904 4.527 -0.000 0.000 0.304 134 F C 1.417 177.176 175.800 -0.069 0.000 1.092 134 F CA 0.200 58.145 58.000 -0.092 0.000 1.279 134 F CB 0.673 39.596 39.000 -0.128 0.000 1.044 134 F HN 0.076 nan 8.300 nan 0.000 0.564 135 G N 0.988 109.809 108.800 0.034 0.000 2.198 135 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 135 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 135 G C 0.422 175.362 174.900 0.066 0.000 1.025 135 G CA 0.586 45.705 45.100 0.032 0.000 0.769 135 G HN 0.637 nan 8.290 nan 0.000 0.507 136 V N -3.451 116.500 119.914 0.062 0.000 3.017 136 V HA 0.668 4.788 4.120 -0.001 0.000 0.354 136 V C 1.831 177.997 176.094 0.120 0.000 1.389 136 V CA 0.891 63.295 62.300 0.174 0.000 1.163 136 V CB 0.053 32.021 31.823 0.243 0.000 1.178 136 V HN 0.777 nan 8.190 nan 0.000 0.547 137 G N 0.655 109.461 108.800 0.010 0.000 2.470 137 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 137 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 137 G C 1.114 176.004 174.900 -0.017 0.000 1.121 137 G CA 1.222 46.309 45.100 -0.023 0.000 0.766 137 G HN 0.604 nan 8.290 nan 0.000 0.553 138 F N 1.123 120.955 119.950 -0.196 0.000 2.091 138 F HA -0.168 4.357 4.527 -0.002 0.000 0.299 138 F C 2.289 177.931 175.800 -0.263 0.000 1.103 138 F CA 1.259 59.070 58.000 -0.315 0.000 1.228 138 F CB -0.314 38.354 39.000 -0.553 0.000 0.984 138 F HN 0.212 nan 8.300 nan 0.000 0.477 139 Y N 0.799 121.099 120.300 0.001 0.000 2.483 139 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 139 Y C 2.846 178.739 175.900 -0.011 0.000 1.143 139 Y CA 1.074 59.186 58.100 0.020 0.000 1.289 139 Y CB -1.445 37.093 38.460 0.130 0.000 0.983 139 Y HN 0.256 nan 8.280 nan 0.000 0.556 140 S N -0.531 115.184 115.700 0.026 0.000 2.507 140 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 140 S C 2.209 176.773 174.600 -0.060 0.000 0.988 140 S CA 0.523 58.737 58.200 0.025 0.000 0.944 140 S CB -0.573 62.640 63.200 0.021 0.000 0.762 140 S HN 0.381 nan 8.310 nan 0.000 0.526 141 A N 0.820 123.492 122.820 -0.245 0.000 1.978 141 A HA -0.019 4.301 4.320 -0.001 0.000 0.220 141 A C 1.696 178.992 177.584 -0.481 0.000 1.170 141 A CA 1.162 52.944 52.037 -0.424 0.000 0.636 141 A CB -1.063 17.505 19.000 -0.720 0.000 0.810 141 A HN 0.646 nan 8.150 nan 0.000 0.448 142 Y N -0.213 119.988 120.300 -0.165 0.000 2.632 142 Y HA 0.111 4.660 4.550 -0.002 0.000 0.301 142 Y C 1.771 177.607 175.900 -0.107 0.000 1.172 142 Y CA 0.292 58.330 58.100 -0.102 0.000 1.328 142 Y CB -0.371 38.071 38.460 -0.031 0.000 1.016 142 Y HN 0.221 nan 8.280 nan 0.000 0.529 143 L N -0.853 120.341 121.223 -0.048 0.000 2.156 143 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 143 L C 1.838 178.621 176.870 -0.144 0.000 1.095 143 L CA 1.085 55.897 54.840 -0.048 0.000 0.770 143 L CB -0.135 41.922 42.059 -0.004 0.000 0.914 143 L HN 0.270 nan 8.230 nan 0.000 0.439 144 V N -5.344 114.381 119.914 -0.315 0.000 3.548 144 V HA 0.492 4.611 4.120 -0.001 0.000 0.279 144 V C 0.616 176.543 176.094 -0.279 0.000 1.446 144 V CA -0.055 62.031 62.300 -0.357 0.000 1.023 144 V CB 0.114 31.487 31.823 -0.749 0.000 0.820 144 V HN 0.082 nan 8.190 nan 0.000 0.438 145 A N 1.393 124.047 122.820 -0.278 0.000 2.337 145 A HA 0.711 5.030 4.320 -0.001 0.000 0.329 145 A C 0.844 178.411 177.584 -0.029 0.000 1.146 145 A CA 0.122 52.044 52.037 -0.192 0.000 0.800 145 A CB 1.238 20.046 19.000 -0.320 0.000 1.220 145 A HN 0.542 nan 8.150 nan 0.000 0.472 146 E N 1.363 121.590 120.200 0.046 0.000 2.318 146 E HA 0.130 4.479 4.350 -0.001 0.000 0.193 146 E C 0.430 177.143 176.600 0.190 0.000 0.998 146 E CA 0.492 56.963 56.400 0.118 0.000 0.859 146 E CB 0.283 30.025 29.700 0.071 0.000 0.812 146 E HN 0.464 nan 8.360 nan 0.000 0.492 147 K N 0.543 121.039 120.400 0.161 0.000 2.527 147 K HA 0.441 4.760 4.320 -0.001 0.000 0.260 147 K C -1.983 174.756 176.600 0.231 0.000 0.937 147 K CA -0.759 55.647 56.287 0.198 0.000 0.826 147 K CB 2.803 35.304 32.500 0.003 0.000 1.359 147 K HN -0.038 nan 8.250 nan 0.000 0.434 148 V N 2.233 122.316 119.914 0.282 0.000 2.577 148 V HA 0.405 4.525 4.120 -0.001 0.000 0.303 148 V C -0.855 175.520 176.094 0.469 0.000 1.042 148 V CA -0.704 61.773 62.300 0.295 0.000 0.872 148 V CB 2.000 33.890 31.823 0.112 0.000 0.998 148 V HN 0.853 nan 8.190 nan 0.000 0.423 149 T N 4.146 118.957 114.554 0.429 0.000 2.797 149 T HA 0.659 5.009 4.350 -0.001 0.000 0.279 149 T C -0.502 174.426 174.700 0.380 0.000 0.991 149 T CA -0.465 61.882 62.100 0.411 0.000 0.979 149 T CB 1.710 70.799 68.868 0.367 0.000 0.943 149 T HN 0.364 nan 8.240 nan 0.000 0.444 150 V N 4.933 125.116 119.914 0.449 0.000 2.407 150 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 150 V C -0.578 175.648 176.094 0.220 0.000 1.018 150 V CA -0.922 61.545 62.300 0.279 0.000 0.842 150 V CB 1.420 33.340 31.823 0.161 0.000 0.996 150 V HN 0.740 nan 8.190 nan 0.000 0.426 151 I N 3.715 124.368 120.570 0.139 0.000 2.377 151 I HA 0.623 4.792 4.170 -0.001 0.000 0.293 151 I C 0.146 176.311 176.117 0.080 0.000 0.987 151 I CA 0.070 61.442 61.300 0.120 0.000 1.185 151 I CB 1.617 39.672 38.000 0.091 0.000 1.341 151 I HN 0.653 nan 8.210 nan 0.000 0.455 152 T N 5.301 119.912 114.554 0.095 0.000 2.916 152 T HA 0.557 4.907 4.350 -0.001 0.000 0.305 152 T C -1.159 173.600 174.700 0.100 0.000 1.119 152 T CA -0.612 61.529 62.100 0.069 0.000 1.008 152 T CB 1.826 70.717 68.868 0.037 0.000 1.129 152 T HN 0.543 nan 8.240 nan 0.000 0.480 153 K N 2.661 123.107 120.400 0.077 0.000 2.578 153 K HA 0.451 4.770 4.320 -0.001 0.000 0.250 153 K C -1.538 175.119 176.600 0.095 0.000 0.955 153 K CA -0.726 55.615 56.287 0.091 0.000 0.825 153 K CB 0.732 33.262 32.500 0.050 0.000 1.151 153 K HN 0.691 nan 8.250 nan 0.000 0.432 154 H N 3.102 122.193 119.070 0.035 0.000 2.499 154 H HA 0.342 4.897 4.556 -0.002 0.000 0.340 154 H C 0.120 175.459 175.328 0.017 0.000 1.148 154 H CA -0.041 56.017 56.048 0.016 0.000 1.215 154 H CB 1.515 31.284 29.762 0.012 0.000 1.529 154 H HN 0.850 nan 8.280 nan 0.000 0.510 155 N N 1.576 120.281 118.700 0.010 0.000 2.192 155 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 155 N C 0.045 175.685 175.510 0.217 0.000 1.013 155 N CA 1.263 54.364 53.050 0.086 0.000 0.863 155 N CB 0.253 38.725 38.487 -0.025 0.000 0.990 155 N HN 0.545 nan 8.380 nan 0.000 0.430 156 D N -0.434 120.232 120.400 0.444 0.000 2.339 156 D HA 0.085 4.724 4.640 -0.001 0.000 0.217 156 D C -0.143 176.208 176.300 0.085 0.000 1.050 156 D CA 0.591 54.690 54.000 0.166 0.000 0.856 156 D CB 0.254 41.085 40.800 0.053 0.000 0.922 156 D HN 0.221 nan 8.370 nan 0.000 0.518 157 D N -0.446 120.032 120.400 0.130 0.000 2.744 157 D HA 0.177 4.816 4.640 -0.001 0.000 0.304 157 D C -0.347 176.037 176.300 0.140 0.000 1.179 157 D CA -0.383 53.693 54.000 0.127 0.000 1.024 157 D CB 1.851 42.731 40.800 0.134 0.000 1.453 157 D HN -0.344 nan 8.370 nan 0.000 0.529 158 E N 0.183 120.476 120.200 0.155 0.000 2.330 158 E HA 0.192 4.541 4.350 -0.001 0.000 0.256 158 E C -0.328 176.282 176.600 0.016 0.000 1.146 158 E CA -0.464 55.954 56.400 0.031 0.000 0.945 158 E CB 0.447 30.097 29.700 -0.084 0.000 1.182 158 E HN 0.333 nan 8.360 nan 0.000 0.480 159 Q N 0.299 120.043 119.800 -0.094 0.000 2.314 159 Q HA 0.203 4.543 4.340 -0.001 0.000 0.258 159 Q C -1.429 174.442 176.000 -0.214 0.000 0.954 159 Q CA 0.091 55.861 55.803 -0.054 0.000 0.890 159 Q CB 0.378 29.094 28.738 -0.037 0.000 1.210 159 Q HN 0.341 nan 8.270 nan 0.000 0.410 160 Y N 0.538 120.878 120.300 0.067 0.000 2.545 160 Y HA 0.641 5.190 4.550 -0.001 0.000 0.348 160 Y C -0.581 175.387 175.900 0.113 0.000 1.002 160 Y CA -0.847 57.306 58.100 0.088 0.000 1.039 160 Y CB 2.360 40.875 38.460 0.092 0.000 1.271 160 Y HN 0.680 nan 8.280 nan 0.000 0.467 161 A N 2.218 125.229 122.820 0.319 0.000 2.304 161 A HA 0.550 4.869 4.320 -0.001 0.000 0.314 161 A C -1.827 175.969 177.584 0.352 0.000 1.187 161 A CA -0.525 51.678 52.037 0.277 0.000 0.810 161 A CB 0.321 19.435 19.000 0.191 0.000 1.183 161 A HN 0.816 nan 8.150 nan 0.000 0.487 162 W N 2.004 123.393 121.300 0.149 0.000 2.570 162 W HA 0.684 5.343 4.660 -0.001 0.000 0.337 162 W C -0.266 176.366 176.519 0.189 0.000 1.067 162 W CA -0.205 57.231 57.345 0.152 0.000 1.229 162 W CB 1.067 30.547 29.460 0.033 0.000 1.355 162 W HN 0.752 nan 8.180 nan 0.000 0.555 163 E N 3.204 123.177 120.200 -0.379 0.000 2.375 163 E HA 0.465 4.814 4.350 -0.001 0.000 0.280 163 E C -1.854 174.396 176.600 -0.583 0.000 0.972 163 E CA -0.611 55.611 56.400 -0.298 0.000 0.782 163 E CB 2.101 31.781 29.700 -0.033 0.000 1.229 163 E HN 0.270 nan 8.360 nan 0.000 0.439 164 S N 1.263 116.817 115.700 -0.243 0.000 2.548 164 S HA 0.344 4.814 4.470 -0.001 0.000 0.278 164 S C -1.080 173.674 174.600 0.256 0.000 1.150 164 S CA -0.480 57.724 58.200 0.007 0.000 0.907 164 S CB 1.628 64.914 63.200 0.143 0.000 1.108 164 S HN 0.313 nan 8.310 nan 0.000 0.459 165 S N 2.643 118.453 115.700 0.183 0.000 2.588 165 S HA 0.661 5.130 4.470 -0.001 0.000 0.245 165 S C 0.701 175.373 174.600 0.120 0.000 1.021 165 S CA 0.287 58.602 58.200 0.192 0.000 1.006 165 S CB -0.050 63.204 63.200 0.090 0.000 0.830 165 S HN 1.643 nan 8.310 nan 0.000 0.468 166 A N 1.086 123.959 122.820 0.088 0.000 5.676 166 A HA 0.164 4.484 4.320 -0.001 0.000 0.262 166 A C 1.362 178.996 177.584 0.082 0.000 2.193 166 A CA 0.332 52.350 52.037 -0.033 0.000 0.712 166 A CB -1.842 17.036 19.000 -0.204 0.000 1.068 166 A HN 1.764 nan 8.150 nan 0.000 0.349 167 G N -1.875 106.941 108.800 0.027 0.000 2.168 167 G HA2 0.339 4.298 3.960 -0.001 0.000 0.263 167 G HA3 0.339 4.298 3.960 -0.001 0.000 0.263 167 G C 1.417 176.374 174.900 0.095 0.000 0.977 167 G CA 1.104 46.233 45.100 0.048 0.000 0.659 167 G HN 3.186 nan 8.290 nan 0.000 0.533 168 G N -2.019 106.891 108.800 0.184 0.000 2.175 168 G HA2 0.189 4.148 3.960 -0.001 0.000 0.244 168 G HA3 0.189 4.148 3.960 -0.001 0.000 0.244 168 G C 0.565 175.681 174.900 0.361 0.000 0.982 168 G CA 1.439 46.708 45.100 0.281 0.000 0.641 168 G HN 2.592 nan 8.290 nan 0.000 0.527 169 S N -0.639 115.233 115.700 0.287 0.000 2.618 169 S HA 0.929 5.399 4.470 -0.001 0.000 0.277 169 S C -0.721 173.846 174.600 -0.055 0.000 1.138 169 S CA -0.256 57.939 58.200 -0.009 0.000 0.844 169 S CB 2.677 65.825 63.200 -0.087 0.000 1.127 169 S HN 1.760 nan 8.310 nan 0.000 0.474 170 F N -1.126 118.591 119.950 -0.390 0.000 2.645 170 F HA 0.865 5.392 4.527 -0.001 0.000 0.310 170 F C -0.600 175.028 175.800 -0.288 0.000 1.102 170 F CA -0.635 57.058 58.000 -0.511 0.000 0.952 170 F CB 1.300 39.729 39.000 -0.952 0.000 1.326 170 F HN 0.830 nan 8.300 nan 0.000 0.456 171 T N -0.195 114.290 114.554 -0.115 0.000 2.932 171 T HA 0.860 5.209 4.350 -0.001 0.000 0.289 171 T C -1.322 173.475 174.700 0.163 0.000 1.039 171 T CA -0.822 61.282 62.100 0.006 0.000 1.024 171 T CB 1.731 70.578 68.868 -0.034 0.000 1.090 171 T HN 0.799 nan 8.240 nan 0.000 0.496 172 V N 2.373 122.464 119.914 0.296 0.000 2.760 172 V HA 0.825 4.944 4.120 -0.001 0.000 0.309 172 V C -0.382 175.896 176.094 0.307 0.000 1.077 172 V CA -1.048 61.462 62.300 0.350 0.000 0.910 172 V CB 1.867 33.934 31.823 0.407 0.000 1.008 172 V HN 1.239 nan 8.190 nan 0.000 0.424 173 R N 0.903 121.604 120.500 0.336 0.000 2.710 173 R HA 0.642 4.981 4.340 -0.001 0.000 0.270 173 R C -0.635 175.837 176.300 0.286 0.000 1.021 173 R CA -0.661 55.608 56.100 0.281 0.000 0.889 173 R CB 1.726 32.115 30.300 0.148 0.000 1.243 173 R HN 0.655 nan 8.270 nan 0.000 0.464 174 T N -1.095 113.511 114.554 0.086 0.000 2.926 174 T HA 0.138 4.488 4.350 -0.001 0.000 0.307 174 T C -0.270 174.354 174.700 -0.126 0.000 1.059 174 T CA -0.305 61.615 62.100 -0.299 0.000 1.122 174 T CB 0.897 69.579 68.868 -0.309 0.000 0.972 174 T HN 0.609 nan 8.240 nan 0.000 0.545 175 D N 1.085 121.390 120.400 -0.159 0.000 2.440 175 D HA 0.403 5.042 4.640 -0.001 0.000 0.239 175 D C 0.929 177.191 176.300 -0.063 0.000 1.084 175 D CA -0.572 53.398 54.000 -0.051 0.000 0.843 175 D CB 1.190 41.994 40.800 0.007 0.000 1.097 175 D HN 0.706 nan 8.370 nan 0.000 0.531 176 T N -0.330 114.201 114.554 -0.038 0.000 3.003 176 T HA 0.232 4.581 4.350 -0.001 0.000 0.261 176 T C 1.887 176.581 174.700 -0.010 0.000 1.003 176 T CA 0.216 62.297 62.100 -0.031 0.000 0.917 176 T CB 0.478 69.326 68.868 -0.034 0.000 1.084 176 T HN 0.284 nan 8.240 nan 0.000 0.522 177 G N 2.824 111.625 108.800 0.001 0.000 2.476 177 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 177 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 177 G C 0.502 175.409 174.900 0.012 0.000 1.164 177 G CA 1.013 46.119 45.100 0.010 0.000 0.768 177 G HN 0.819 nan 8.290 nan 0.000 0.560 178 E N 0.029 120.237 120.200 0.013 0.000 2.448 178 E HA 0.372 4.721 4.350 -0.001 0.000 0.288 178 E C -3.153 173.456 176.600 0.015 0.000 0.936 178 E CA -1.962 54.447 56.400 0.016 0.000 0.809 178 E CB 1.536 31.250 29.700 0.023 0.000 1.408 178 E HN 0.004 nan 8.360 nan 0.000 0.393 179 P HA -0.039 nan 4.420 nan 0.000 0.266 179 P C 0.222 177.532 177.300 0.018 0.000 1.193 179 P CA 0.246 63.352 63.100 0.010 0.000 0.770 179 P CB 0.415 32.119 31.700 0.006 0.000 0.836 180 M N 0.289 119.901 119.600 0.019 0.000 2.347 180 M HA 0.358 4.838 4.480 -0.001 0.000 0.302 180 M C 1.059 177.372 176.300 0.021 0.000 1.051 180 M CA 0.408 55.723 55.300 0.024 0.000 0.988 180 M CB 0.365 32.979 32.600 0.025 0.000 1.475 180 M HN 0.490 nan 8.290 nan 0.000 0.530 181 G N 2.473 111.282 108.800 0.015 0.000 5.452 181 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.310 181 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.310 181 G C 0.149 175.049 174.900 -0.001 0.000 1.392 181 G CA 0.516 45.620 45.100 0.007 0.000 0.942 181 G HN 0.695 nan 8.290 nan 0.000 0.776 182 R N 0.072 120.569 120.500 -0.005 0.000 2.604 182 R HA 0.557 4.897 4.340 -0.001 0.000 0.261 182 R C 0.010 176.296 176.300 -0.024 0.000 1.080 182 R CA 0.702 56.787 56.100 -0.026 0.000 0.917 182 R CB 0.951 31.216 30.300 -0.057 0.000 1.252 182 R HN 2.351 nan 8.270 nan 0.000 0.456 183 G N 0.772 109.553 108.800 -0.031 0.000 2.293 183 G HA2 0.058 4.017 3.960 -0.001 0.000 0.282 183 G HA3 0.058 4.017 3.960 -0.001 0.000 0.282 183 G C -1.553 173.335 174.900 -0.020 0.000 1.299 183 G CA -0.424 44.656 45.100 -0.033 0.000 1.018 183 G HN 0.584 nan 8.290 nan 0.000 0.478 184 T N 0.235 114.771 114.554 -0.029 0.000 2.952 184 T HA 0.634 4.983 4.350 -0.001 0.000 0.305 184 T C -0.795 173.889 174.700 -0.026 0.000 1.064 184 T CA -0.589 61.495 62.100 -0.027 0.000 1.008 184 T CB 2.085 70.921 68.868 -0.054 0.000 1.078 184 T HN 0.684 nan 8.240 nan 0.000 0.459 185 K N 2.468 122.864 120.400 -0.006 0.000 2.450 185 K HA 0.640 4.959 4.320 -0.001 0.000 0.257 185 K C -1.323 175.288 176.600 0.019 0.000 0.953 185 K CA -0.601 55.680 56.287 -0.011 0.000 0.844 185 K CB 1.109 33.606 32.500 -0.005 0.000 1.103 185 K HN 0.369 nan 8.250 nan 0.000 0.429 186 V N 6.636 126.556 119.914 0.009 0.000 2.333 186 V HA 0.347 4.467 4.120 -0.001 0.000 0.274 186 V C -0.054 176.041 176.094 0.001 0.000 1.028 186 V CA -0.648 61.682 62.300 0.051 0.000 0.851 186 V CB 0.889 32.750 31.823 0.064 0.000 1.000 186 V HN 0.681 nan 8.190 nan 0.000 0.456 187 I N 6.324 126.902 120.570 0.013 0.000 2.304 187 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 187 I C -0.308 175.713 176.117 -0.160 0.000 1.018 187 I CA -0.264 60.978 61.300 -0.098 0.000 1.260 187 I CB 1.062 38.998 38.000 -0.106 0.000 1.390 187 I HN 0.348 nan 8.210 nan 0.000 0.475 188 L N 6.384 127.482 121.223 -0.208 0.000 2.255 188 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 188 L C 0.021 176.736 176.870 -0.258 0.000 1.046 188 L CA -0.561 54.154 54.840 -0.208 0.000 0.816 188 L CB 0.232 42.173 42.059 -0.197 0.000 1.197 188 L HN 0.527 nan 8.230 nan 0.000 0.427 189 H N 5.543 124.576 119.070 -0.062 0.000 2.969 189 H HA 0.250 4.805 4.556 -0.001 0.000 0.269 189 H C 0.046 175.339 175.328 -0.057 0.000 1.223 189 H CA -0.405 55.623 56.048 -0.033 0.000 1.400 189 H CB 0.570 30.331 29.762 -0.002 0.000 1.500 189 H HN 0.444 nan 8.280 nan 0.000 0.486 190 L N 2.821 124.043 121.223 -0.003 0.000 2.483 190 L HA 0.019 4.358 4.340 -0.001 0.000 0.276 190 L C 1.024 177.895 176.870 0.002 0.000 1.213 190 L CA 0.200 55.021 54.840 -0.031 0.000 0.843 190 L CB 0.482 42.525 42.059 -0.028 0.000 1.107 190 L HN 0.366 nan 8.230 nan 0.000 0.487 191 K N 1.657 122.047 120.400 -0.017 0.000 2.319 191 K HA -0.035 4.284 4.320 -0.001 0.000 0.265 191 K C 1.002 177.606 176.600 0.006 0.000 1.000 191 K CA -0.164 56.122 56.287 -0.002 0.000 0.943 191 K CB 0.683 33.174 32.500 -0.016 0.000 0.950 191 K HN 0.568 nan 8.250 nan 0.000 0.485 192 E N 1.675 121.881 120.200 0.009 0.000 2.130 192 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 192 E C 0.828 177.432 176.600 0.006 0.000 0.998 192 E CA 1.927 58.333 56.400 0.010 0.000 0.806 192 E CB 0.136 29.842 29.700 0.010 0.000 0.738 192 E HN 0.643 nan 8.360 nan 0.000 0.459 193 D N -0.734 119.668 120.400 0.004 0.000 2.328 193 D HA -0.074 4.565 4.640 -0.001 0.000 0.221 193 D C 0.606 176.909 176.300 0.006 0.000 1.072 193 D CA 0.149 54.150 54.000 0.002 0.000 0.850 193 D CB 0.221 41.023 40.800 0.003 0.000 0.922 193 D HN 0.124 nan 8.370 nan 0.000 0.516 194 Q N 0.414 120.227 119.800 0.020 0.000 2.186 194 Q HA 0.091 4.430 4.340 -0.001 0.000 0.241 194 Q C 1.184 177.223 176.000 0.065 0.000 0.849 194 Q CA 0.171 56.018 55.803 0.072 0.000 1.053 194 Q CB 0.610 29.409 28.738 0.102 0.000 1.146 194 Q HN 0.452 nan 8.270 nan 0.000 0.475 195 T N -2.359 112.196 114.554 0.000 0.000 3.051 195 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 195 T C 1.497 176.162 174.700 -0.058 0.000 1.127 195 T CA 1.083 63.179 62.100 -0.007 0.000 1.107 195 T CB -0.020 68.843 68.868 -0.010 0.000 0.898 195 T HN 0.527 nan 8.240 nan 0.000 0.517 196 E N 0.478 120.571 120.200 -0.179 0.000 2.209 196 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 196 E C 0.968 177.385 176.600 -0.305 0.000 0.993 196 E CA 1.046 57.272 56.400 -0.290 0.000 0.819 196 E CB -0.801 28.631 29.700 -0.446 0.000 0.745 196 E HN 0.655 nan 8.360 nan 0.000 0.477 197 Y N 0.686 121.010 120.300 0.041 0.000 2.619 197 Y HA 0.142 4.691 4.550 -0.002 0.000 0.308 197 Y C 1.538 177.477 175.900 0.066 0.000 1.192 197 Y CA 0.401 58.556 58.100 0.090 0.000 1.319 197 Y CB 0.068 38.614 38.460 0.143 0.000 1.030 197 Y HN 0.076 nan 8.280 nan 0.000 0.517 198 L N -0.824 120.457 121.223 0.096 0.000 2.664 198 L HA 0.144 4.483 4.340 -0.001 0.000 0.233 198 L C 0.371 177.265 176.870 0.040 0.000 1.113 198 L CA 0.049 54.929 54.840 0.067 0.000 0.896 198 L CB 0.248 42.331 42.059 0.040 0.000 1.163 198 L HN -0.044 nan 8.230 nan 0.000 0.497 199 E N 1.064 121.275 120.200 0.019 0.000 2.289 199 E HA -0.030 4.319 4.350 -0.001 0.000 0.278 199 E C 0.583 177.196 176.600 0.023 0.000 1.032 199 E CA 0.052 56.457 56.400 0.007 0.000 0.854 199 E CB 1.749 31.436 29.700 -0.022 0.000 1.046 199 E HN 0.165 nan 8.360 nan 0.000 0.409 200 E N 4.156 124.370 120.200 0.023 0.000 2.070 200 E HA -0.266 4.083 4.350 -0.001 0.000 0.197 200 E C 1.389 178.002 176.600 0.022 0.000 1.004 200 E CA 1.441 57.858 56.400 0.028 0.000 0.805 200 E CB 0.214 29.928 29.700 0.025 0.000 0.744 200 E HN 0.367 nan 8.360 nan 0.000 0.451 201 R N -0.133 120.374 120.500 0.012 0.000 2.083 201 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 201 R C 2.615 178.922 176.300 0.013 0.000 1.137 201 R CA 1.628 57.732 56.100 0.008 0.000 0.951 201 R CB -0.388 29.911 30.300 -0.001 0.000 0.851 201 R HN 0.044 nan 8.270 nan 0.000 0.434 202 R N 1.446 121.951 120.500 0.009 0.000 2.073 202 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 202 R C 2.022 178.363 176.300 0.069 0.000 1.134 202 R CA 1.562 57.674 56.100 0.020 0.000 0.952 202 R CB -0.630 29.651 30.300 -0.031 0.000 0.850 202 R HN 0.229 nan 8.270 nan 0.000 0.433 203 I N 0.472 121.087 120.570 0.075 0.000 2.179 203 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 203 I C 2.220 178.362 176.117 0.042 0.000 1.088 203 I CA 1.635 62.982 61.300 0.078 0.000 1.357 203 I CB -0.351 37.690 38.000 0.069 0.000 1.051 203 I HN 0.187 nan 8.210 nan 0.000 0.409 204 K N 0.750 121.168 120.400 0.030 0.000 2.063 204 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 204 K C 2.039 178.645 176.600 0.009 0.000 1.048 204 K CA 1.642 57.938 56.287 0.014 0.000 0.928 204 K CB -0.179 32.327 32.500 0.010 0.000 0.713 204 K HN 0.371 nan 8.250 nan 0.000 0.442 205 E N 0.614 120.826 120.200 0.019 0.000 2.077 205 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 205 E C 2.039 178.661 176.600 0.035 0.000 0.989 205 E CA 1.068 57.479 56.400 0.018 0.000 0.800 205 E CB -0.101 29.614 29.700 0.026 0.000 0.746 205 E HN 0.297 nan 8.360 nan 0.000 0.452 206 I N 0.484 121.094 120.570 0.068 0.000 2.252 206 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 206 I C 2.329 178.493 176.117 0.079 0.000 1.102 206 I CA 0.717 62.085 61.300 0.115 0.000 1.385 206 I CB -0.187 37.863 38.000 0.083 0.000 1.064 206 I HN -0.008 nan 8.210 nan 0.000 0.414 207 V N 1.123 121.044 119.914 0.012 0.000 2.343 207 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 207 V C 2.521 178.585 176.094 -0.050 0.000 1.051 207 V CA 1.965 64.253 62.300 -0.021 0.000 1.036 207 V CB -0.708 31.098 31.823 -0.029 0.000 0.654 207 V HN 0.432 nan 8.190 nan 0.000 0.451 208 K N 0.343 120.708 120.400 -0.058 0.000 2.148 208 K HA -0.225 4.094 4.320 -0.001 0.000 0.204 208 K C 2.235 178.744 176.600 -0.150 0.000 1.050 208 K CA 1.696 57.919 56.287 -0.107 0.000 0.942 208 K CB -0.068 32.385 32.500 -0.079 0.000 0.724 208 K HN 0.428 nan 8.250 nan 0.000 0.446 209 K N -0.802 119.524 120.400 -0.122 0.000 2.137 209 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 209 K C 0.976 177.345 176.600 -0.384 0.000 1.052 209 K CA 1.312 57.453 56.287 -0.242 0.000 0.961 209 K CB 0.128 32.487 32.500 -0.235 0.000 0.741 209 K HN 0.282 nan 8.250 nan 0.000 0.452 210 H N -1.804 117.224 119.070 -0.070 0.000 3.046 210 H HA 0.273 4.828 4.556 -0.002 0.000 0.262 210 H C 0.083 175.373 175.328 -0.063 0.000 1.044 210 H CA 0.094 56.111 56.048 -0.052 0.000 1.209 210 H CB 1.328 31.060 29.762 -0.051 0.000 1.507 210 H HN -0.013 nan 8.280 nan 0.000 0.507 211 S N -0.006 115.691 115.700 -0.005 0.000 2.941 211 S HA 0.007 4.476 4.470 -0.001 0.000 0.251 211 S C 1.372 175.901 174.600 -0.119 0.000 1.029 211 S CA -0.277 57.905 58.200 -0.030 0.000 1.062 211 S CB 0.767 63.956 63.200 -0.018 0.000 0.977 211 S HN 0.352 nan 8.310 nan 0.000 0.552 212 Q N 0.575 120.200 119.800 -0.291 0.000 2.291 212 Q HA -0.037 4.303 4.340 -0.001 0.000 0.206 212 Q C 0.269 175.969 176.000 -0.499 0.000 0.976 212 Q CA 1.578 57.100 55.803 -0.469 0.000 0.875 212 Q CB -0.087 28.214 28.738 -0.729 0.000 0.927 212 Q HN 0.565 nan 8.270 nan 0.000 0.450 213 F N 0.013 119.955 119.950 -0.013 0.000 2.693 213 F HA 0.225 4.753 4.527 0.001 0.000 0.303 213 F C 0.344 176.127 175.800 -0.027 0.000 1.097 213 F CA -0.620 57.366 58.000 -0.022 0.000 1.330 213 F CB 0.242 39.228 39.000 -0.024 0.000 1.067 213 F HN -0.044 nan 8.300 nan 0.000 0.565 214 I N 0.956 121.582 120.570 0.093 0.000 2.775 214 I HA -0.045 4.124 4.170 -0.001 0.000 0.290 214 I C 1.659 177.782 176.117 0.010 0.000 1.203 214 I CA 0.225 61.568 61.300 0.073 0.000 1.433 214 I CB 0.011 38.061 38.000 0.082 0.000 1.354 214 I HN 0.229 nan 8.210 nan 0.000 0.579 215 G N 6.548 115.283 108.800 -0.109 0.000 3.379 215 G HA2 0.116 4.075 3.960 -0.001 0.000 0.253 215 G HA3 0.116 4.075 3.960 -0.001 0.000 0.253 215 G C -0.223 174.297 174.900 -0.634 0.000 1.262 215 G CA 0.131 45.023 45.100 -0.347 0.000 0.959 215 G HN 0.497 nan 8.290 nan 0.000 0.524 216 Y N -0.613 119.711 120.300 0.040 0.000 2.562 216 Y HA 0.411 4.961 4.550 -0.001 0.000 0.345 216 Y C -2.166 173.767 175.900 0.055 0.000 1.045 216 Y CA -2.747 55.383 58.100 0.049 0.000 1.028 216 Y CB 1.974 40.466 38.460 0.054 0.000 1.297 216 Y HN -0.113 nan 8.280 nan 0.000 0.463 217 P HA 0.215 nan 4.420 nan 0.000 0.268 217 P C -0.670 176.717 177.300 0.145 0.000 1.204 217 P CA 0.466 63.665 63.100 0.166 0.000 0.768 217 P CB 0.999 32.806 31.700 0.179 0.000 0.842 218 I N 2.738 123.360 120.570 0.088 0.000 2.390 218 I HA 0.176 4.345 4.170 -0.001 0.000 0.283 218 I C 0.182 176.330 176.117 0.052 0.000 1.016 218 I CA -0.276 61.053 61.300 0.048 0.000 1.151 218 I CB 1.472 39.486 38.000 0.025 0.000 1.293 218 I HN 0.153 nan 8.210 nan 0.000 0.458 219 T N 6.899 121.492 114.554 0.065 0.000 2.749 219 T HA 0.363 4.712 4.350 -0.001 0.000 0.287 219 T C -0.373 174.438 174.700 0.185 0.000 0.970 219 T CA -0.368 61.810 62.100 0.131 0.000 0.980 219 T CB 1.421 70.407 68.868 0.196 0.000 0.924 219 T HN 0.211 nan 8.240 nan 0.000 0.456 220 L N 5.396 126.717 121.223 0.163 0.000 2.261 220 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 220 L C -0.957 176.092 176.870 0.299 0.000 1.059 220 L CA -0.553 54.388 54.840 0.169 0.000 0.816 220 L CB -0.540 41.570 42.059 0.086 0.000 1.191 220 L HN 0.392 nan 8.230 nan 0.000 0.431 221 F N 4.251 124.191 119.950 -0.017 0.000 2.459 221 F HA 0.281 4.808 4.527 -0.002 0.000 0.346 221 F C 0.596 176.394 175.800 -0.004 0.000 1.128 221 F CA -0.278 57.715 58.000 -0.012 0.000 1.268 221 F CB 1.025 40.016 39.000 -0.015 0.000 1.161 221 F HN 0.312 nan 8.300 nan 0.000 0.583 222 V N 3.441 123.439 119.914 0.140 0.000 2.539 222 V HA 0.346 4.465 4.120 -0.001 0.000 0.292 222 V C 0.101 176.245 176.094 0.083 0.000 1.045 222 V CA -0.558 61.788 62.300 0.078 0.000 0.945 222 V CB 1.152 32.988 31.823 0.023 0.000 0.993 222 V HN 0.831 nan 8.190 nan 0.000 0.464 223 E N 0.000 120.239 120.200 0.066 0.000 2.725 223 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.435 56.400 0.058 0.000 0.976 223 E CB 0.000 29.728 29.700 0.046 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440