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 1k4w_1_A DATA FIRST_RESID 208 DATA SEQUENCE TMSEIDRIAQ NIIKSHLETC QYTMEELHQL AWQTHTYEEI KAYQSKSREA DATA SEQUENCE LWQQCAIQIT HAIQYVVEFA KRITGFMELC QNDQILLLKS GCLEVVLVRM DATA SEQUENCE CRAFNPLNNT VLFEGKYGGM QMFKALGSDD LVNEAFDFAK NLCSLQLTEE DATA SEQUENCE EIALFSSAVL ISPDRAWLLE PRKVQKLQEK IYFALQHVIQ KNHLDDETLA DATA SEQUENCE KLIAKIPTIT AVCNLHGEKL QVFKQSHPDI VNTLFPPLYK ELFN 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 208 T HA 0.000 nan 4.350 nan 0.000 0.228 208 T C 0.000 174.653 174.700 -0.078 0.000 1.109 208 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 208 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 209 M N 4.212 123.751 119.600 -0.101 0.000 2.149 209 M HA -0.017 4.464 4.480 0.002 0.000 0.261 209 M C 2.368 178.614 176.300 -0.090 0.000 1.064 209 M CA 2.902 58.124 55.300 -0.131 0.000 1.102 209 M CB -0.514 31.999 32.600 -0.144 0.000 1.369 209 M HN 0.833 nan 8.290 nan 0.000 0.408 210 S N -0.989 114.676 115.700 -0.059 0.000 2.382 210 S HA -0.214 4.258 4.470 0.002 0.000 0.228 210 S C 1.937 176.522 174.600 -0.025 0.000 1.027 210 S CA 1.462 59.639 58.200 -0.038 0.000 0.991 210 S CB -0.847 62.337 63.200 -0.027 0.000 0.823 210 S HN 0.738 nan 8.310 nan 0.000 0.469 211 E N 0.898 121.085 120.200 -0.021 0.000 2.106 211 E HA -0.115 4.236 4.350 0.002 0.000 0.192 211 E C 1.898 178.501 176.600 0.004 0.000 0.984 211 E CA 1.175 57.572 56.400 -0.004 0.000 0.806 211 E CB -0.157 29.545 29.700 0.002 0.000 0.750 211 E HN 0.475 nan 8.360 nan 0.000 0.458 212 I N 1.883 122.449 120.570 -0.007 0.000 2.226 212 I HA -0.227 3.944 4.170 0.002 0.000 0.245 212 I C 2.125 178.249 176.117 0.013 0.000 1.100 212 I CA 1.548 62.857 61.300 0.016 0.000 1.374 212 I CB -1.280 36.712 38.000 -0.012 0.000 1.057 212 I HN 0.239 nan 8.210 nan 0.000 0.413 213 D N 0.672 121.063 120.400 -0.015 0.000 2.144 213 D HA -0.145 4.496 4.640 0.002 0.000 0.200 213 D C 2.360 178.667 176.300 0.012 0.000 0.978 213 D CA 1.080 55.077 54.000 -0.006 0.000 0.833 213 D CB 0.141 40.927 40.800 -0.023 0.000 0.961 213 D HN 0.196 nan 8.370 nan 0.000 0.470 214 R N -0.260 120.246 120.500 0.009 0.000 2.092 214 R HA 0.009 4.350 4.340 0.002 0.000 0.231 214 R C 2.437 178.751 176.300 0.023 0.000 1.119 214 R CA 0.884 56.993 56.100 0.015 0.000 0.970 214 R CB -0.219 30.087 30.300 0.010 0.000 0.864 214 R HN 0.297 nan 8.270 nan 0.000 0.440 215 I N 0.596 121.182 120.570 0.027 0.000 2.252 215 I HA -0.239 3.932 4.170 0.002 0.000 0.245 215 I C 2.575 178.716 176.117 0.041 0.000 1.102 215 I CA 1.145 62.464 61.300 0.031 0.000 1.385 215 I CB -0.318 37.705 38.000 0.039 0.000 1.064 215 I HN 0.196 nan 8.210 nan 0.000 0.414 216 A N 0.127 122.977 122.820 0.050 0.000 1.877 216 A HA -0.264 4.057 4.320 0.002 0.000 0.216 216 A C 2.255 179.877 177.584 0.063 0.000 1.186 216 A CA 1.582 53.657 52.037 0.064 0.000 0.620 216 A CB -0.673 18.369 19.000 0.069 0.000 0.822 216 A HN 0.449 nan 8.150 nan 0.000 0.443 217 Q N -0.646 119.184 119.800 0.051 0.000 2.084 217 Q HA -0.204 4.138 4.340 0.002 0.000 0.202 217 Q C 2.173 178.209 176.000 0.059 0.000 0.978 217 Q CA 1.466 57.300 55.803 0.052 0.000 0.844 217 Q CB -0.343 28.418 28.738 0.039 0.000 0.898 217 Q HN 0.844 nan 8.270 nan 0.000 0.426 218 N N 0.715 119.443 118.700 0.048 0.000 2.084 218 N HA -0.171 4.570 4.740 0.002 0.000 0.190 218 N C 1.849 177.395 175.510 0.061 0.000 1.030 218 N CA 0.960 54.036 53.050 0.043 0.000 0.849 218 N CB -0.013 38.488 38.487 0.023 0.000 1.012 218 N HN 0.186 nan 8.380 nan 0.000 0.423 219 I N 0.947 121.556 120.570 0.064 0.000 2.252 219 I HA -0.228 3.943 4.170 0.002 0.000 0.245 219 I C 2.255 178.510 176.117 0.231 0.000 1.102 219 I CA 0.763 62.128 61.300 0.108 0.000 1.385 219 I CB -0.182 37.865 38.000 0.079 0.000 1.064 219 I HN 0.176 nan 8.210 nan 0.000 0.414 220 I N 0.861 121.530 120.570 0.164 0.000 2.163 220 I HA -0.347 3.824 4.170 0.002 0.000 0.243 220 I C 2.662 178.896 176.117 0.194 0.000 1.085 220 I CA 1.569 62.970 61.300 0.169 0.000 1.347 220 I CB -0.368 37.698 38.000 0.110 0.000 1.044 220 I HN 0.215 nan 8.210 nan 0.000 0.408 221 K N 0.421 120.907 120.400 0.143 0.000 2.057 221 K HA -0.209 4.112 4.320 0.002 0.000 0.207 221 K C 2.336 179.023 176.600 0.144 0.000 1.049 221 K CA 1.785 58.142 56.287 0.117 0.000 0.931 221 K CB -0.119 32.429 32.500 0.080 0.000 0.714 221 K HN 0.122 nan 8.250 nan 0.000 0.440 222 S N -0.071 115.745 115.700 0.194 0.000 2.368 222 S HA -0.228 4.243 4.470 0.002 0.000 0.225 222 S C 1.948 176.759 174.600 0.351 0.000 1.030 222 S CA 1.701 60.053 58.200 0.254 0.000 0.999 222 S CB -0.484 62.850 63.200 0.223 0.000 0.844 222 S HN 0.643 nan 8.310 nan 0.000 0.459 223 H N 1.054 120.303 119.070 0.298 0.000 2.319 223 H HA 0.039 4.596 4.556 0.001 0.000 0.299 223 H C 1.938 177.228 175.328 -0.064 0.000 1.092 223 H CA 2.177 58.200 56.048 -0.041 0.000 1.302 223 H CB -0.513 29.208 29.762 -0.069 0.000 1.373 223 H HN 0.372 nan 8.280 nan 0.000 0.497 224 L N 0.179 121.386 121.223 -0.027 0.000 2.131 224 L HA -0.135 4.207 4.340 0.002 0.000 0.210 224 L C 1.875 178.676 176.870 -0.117 0.000 1.092 224 L CA 1.706 56.487 54.840 -0.099 0.000 0.759 224 L CB -0.322 41.756 42.059 0.032 0.000 0.903 224 L HN 0.510 nan 8.230 nan 0.000 0.435 225 E N -1.014 119.159 120.200 -0.045 0.000 2.489 225 E HA -0.044 4.307 4.350 0.002 0.000 0.193 225 E C 1.060 177.639 176.600 -0.036 0.000 1.057 225 E CA 0.911 57.295 56.400 -0.025 0.000 0.866 225 E CB 0.174 29.889 29.700 0.026 0.000 0.916 225 E HN 0.470 nan 8.360 nan 0.000 0.500 226 T N -2.242 112.256 114.554 -0.094 0.000 3.252 226 T HA 0.289 4.640 4.350 0.002 0.000 0.286 226 T C 0.127 174.649 174.700 -0.297 0.000 1.013 226 T CA -0.534 61.531 62.100 -0.059 0.000 0.914 226 T CB -0.528 68.398 68.868 0.097 0.000 1.131 226 T HN -0.053 nan 8.240 nan 0.000 0.529 227 C N 1.696 120.706 119.300 -0.483 0.000 2.366 227 C HA 0.472 4.933 4.460 0.002 0.000 0.345 227 C C 2.008 176.495 174.990 -0.839 0.000 1.209 227 C CA -0.551 58.091 59.018 -0.626 0.000 2.050 227 C CB 1.558 28.981 27.740 -0.529 0.000 2.359 227 C HN 0.757 nan 8.230 nan 0.000 0.527 228 Q N 0.801 119.950 119.800 -1.086 0.000 2.124 228 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 228 Q C -0.688 174.832 176.000 -0.799 0.000 0.977 228 Q CA 1.861 56.963 55.803 -1.170 0.000 0.850 228 Q CB 0.095 28.198 28.738 -1.060 0.000 0.901 228 Q HN 0.778 nan 8.270 nan 0.000 0.429 229 Y N 0.455 120.580 120.300 -0.291 0.000 2.350 229 Y HA 0.262 4.813 4.550 0.002 0.000 0.338 229 Y C 0.073 175.865 175.900 -0.179 0.000 0.961 229 Y CA -1.091 56.904 58.100 -0.176 0.000 1.100 229 Y CB 1.586 39.978 38.460 -0.113 0.000 1.179 229 Y HN 0.006 nan 8.280 nan 0.000 0.454 230 T N -0.504 114.061 114.554 0.018 0.000 2.802 230 T HA 0.050 4.401 4.350 0.002 0.000 0.305 230 T C 1.417 176.089 174.700 -0.046 0.000 1.053 230 T CA -0.679 61.395 62.100 -0.043 0.000 1.058 230 T CB 0.661 69.512 68.868 -0.028 0.000 0.988 230 T HN 0.681 nan 8.240 nan 0.000 0.539 231 M N 0.455 120.007 119.600 -0.080 0.000 2.202 231 M HA -0.093 4.388 4.480 0.002 0.000 0.262 231 M C 2.144 178.266 176.300 -0.297 0.000 1.063 231 M CA 1.670 56.861 55.300 -0.183 0.000 1.097 231 M CB -1.123 31.400 32.600 -0.129 0.000 1.382 231 M HN 0.818 nan 8.290 nan 0.000 0.413 232 E N -0.263 119.874 120.200 -0.104 0.000 2.047 232 E HA -0.187 4.164 4.350 0.002 0.000 0.191 232 E C 1.815 178.413 176.600 -0.003 0.000 0.987 232 E CA 1.049 57.444 56.400 -0.007 0.000 0.799 232 E CB -0.089 29.635 29.700 0.040 0.000 0.752 232 E HN 0.564 nan 8.360 nan 0.000 0.449 233 E N 0.320 120.516 120.200 -0.007 0.000 2.209 233 E HA -0.197 4.154 4.350 0.002 0.000 0.196 233 E C 1.861 178.419 176.600 -0.070 0.000 0.993 233 E CA 0.529 56.927 56.400 -0.003 0.000 0.819 233 E CB 0.091 29.834 29.700 0.071 0.000 0.745 233 E HN 0.083 nan 8.360 nan 0.000 0.477 234 L N -0.020 121.145 121.223 -0.097 0.000 2.072 234 L HA -0.102 4.239 4.340 0.002 0.000 0.205 234 L C 1.841 178.702 176.870 -0.015 0.000 1.079 234 L CA 1.776 56.558 54.840 -0.097 0.000 0.752 234 L CB -0.845 41.153 42.059 -0.102 0.000 0.906 234 L HN 0.211 nan 8.230 nan 0.000 0.436 235 H N -1.280 117.803 119.070 0.021 0.000 2.422 235 H HA -0.160 4.398 4.556 0.002 0.000 0.298 235 H C 1.809 177.198 175.328 0.102 0.000 1.098 235 H CA 1.136 57.212 56.048 0.046 0.000 1.315 235 H CB 0.254 30.052 29.762 0.060 0.000 1.382 235 H HN 0.458 nan 8.280 nan 0.000 0.523 236 Q N -0.126 119.782 119.800 0.180 0.000 2.432 236 Q HA 0.045 4.386 4.340 0.002 0.000 0.205 236 Q C 1.619 177.675 176.000 0.094 0.000 0.945 236 Q CA 0.318 56.200 55.803 0.133 0.000 0.924 236 Q CB 0.567 29.345 28.738 0.067 0.000 1.016 236 Q HN 0.510 nan 8.270 nan 0.000 0.503 237 L N -0.898 120.352 121.223 0.044 0.000 2.515 237 L HA 0.196 4.537 4.340 0.002 0.000 0.223 237 L C 2.119 178.982 176.870 -0.011 0.000 1.079 237 L CA 0.183 55.038 54.840 0.026 0.000 0.857 237 L CB -0.067 41.962 42.059 -0.050 0.000 1.050 237 L HN 0.109 nan 8.230 nan 0.000 0.476 238 A N -0.332 122.351 122.820 -0.228 0.000 2.070 238 A HA -0.204 4.117 4.320 0.002 0.000 0.220 238 A C 1.640 178.757 177.584 -0.779 0.000 1.159 238 A CA 1.217 52.692 52.037 -0.936 0.000 0.656 238 A CB -0.711 17.846 19.000 -0.738 0.000 0.800 238 A HN 0.573 nan 8.150 nan 0.000 0.453 239 W N -0.281 120.845 121.300 -0.290 0.000 2.863 239 W HA 0.142 4.803 4.660 0.002 0.000 0.258 239 W C 0.701 177.127 176.519 -0.155 0.000 1.298 239 W CA 0.006 57.230 57.345 -0.202 0.000 1.451 239 W CB 0.343 29.725 29.460 -0.131 0.000 1.107 239 W HN 0.145 nan 8.180 nan 0.000 0.641 240 Q N 1.255 121.076 119.800 0.036 0.000 2.294 240 Q HA 0.192 4.533 4.340 0.002 0.000 0.257 240 Q C 0.234 176.226 176.000 -0.014 0.000 0.955 240 Q CA 0.369 56.183 55.803 0.018 0.000 0.936 240 Q CB 1.098 29.843 28.738 0.012 0.000 1.188 240 Q HN 0.061 nan 8.270 nan 0.000 0.420 241 T N -0.739 113.791 114.554 -0.039 0.000 2.861 241 T HA 0.427 4.778 4.350 0.002 0.000 0.287 241 T C -0.265 174.397 174.700 -0.064 0.000 1.003 241 T CA -0.869 61.205 62.100 -0.044 0.000 0.977 241 T CB 0.810 69.657 68.868 -0.036 0.000 0.996 241 T HN 0.494 nan 8.240 nan 0.000 0.448 242 H N 2.003 121.099 119.070 0.043 0.000 3.001 242 H HA 0.327 4.884 4.556 0.002 0.000 0.334 242 H C 1.509 176.818 175.328 -0.032 0.000 1.034 242 H CA 0.874 56.949 56.048 0.045 0.000 1.420 242 H CB 0.544 30.377 29.762 0.119 0.000 1.405 242 H HN 0.915 nan 8.280 nan 0.000 0.593 243 T N -0.231 114.381 114.554 0.096 0.000 2.726 243 T HA -0.031 4.320 4.350 0.002 0.000 0.294 243 T C 1.167 175.864 174.700 -0.004 0.000 1.013 243 T CA -0.383 61.724 62.100 0.010 0.000 0.996 243 T CB 0.399 69.304 68.868 0.062 0.000 1.016 243 T HN 0.584 nan 8.240 nan 0.000 0.529 244 Y N 0.543 120.877 120.300 0.056 0.000 2.207 244 Y HA -0.090 4.461 4.550 0.002 0.000 0.287 244 Y C 2.783 178.701 175.900 0.030 0.000 1.156 244 Y CA 1.700 59.824 58.100 0.040 0.000 1.182 244 Y CB -0.342 38.134 38.460 0.026 0.000 0.979 244 Y HN 0.693 nan 8.280 nan 0.000 0.521 245 E N 0.245 120.550 120.200 0.174 0.000 2.031 245 E HA -0.184 4.168 4.350 0.002 0.000 0.193 245 E C 1.956 178.579 176.600 0.038 0.000 0.994 245 E CA 1.626 58.080 56.400 0.090 0.000 0.800 245 E CB -0.235 29.503 29.700 0.063 0.000 0.752 245 E HN 0.491 nan 8.360 nan 0.000 0.447 246 E N 0.157 120.379 120.200 0.036 0.000 2.085 246 E HA -0.175 4.176 4.350 0.002 0.000 0.194 246 E C 1.939 178.520 176.600 -0.033 0.000 0.994 246 E CA 0.778 57.159 56.400 -0.032 0.000 0.801 246 E CB -0.090 29.662 29.700 0.086 0.000 0.743 246 E HN 0.183 nan 8.360 nan 0.000 0.453 247 I N 1.194 121.810 120.570 0.077 0.000 2.226 247 I HA -0.224 3.947 4.170 0.002 0.000 0.245 247 I C 2.295 178.459 176.117 0.077 0.000 1.100 247 I CA 1.344 62.706 61.300 0.103 0.000 1.374 247 I CB -0.676 37.357 38.000 0.054 0.000 1.057 247 I HN 0.001 nan 8.210 nan 0.000 0.413 248 K N 1.193 121.628 120.400 0.059 0.000 2.097 248 K HA -0.048 4.274 4.320 0.002 0.000 0.205 248 K C 2.171 178.777 176.600 0.010 0.000 1.050 248 K CA 1.398 57.711 56.287 0.044 0.000 0.938 248 K CB -0.271 32.259 32.500 0.049 0.000 0.718 248 K HN 0.262 nan 8.250 nan 0.000 0.442 249 A N -0.407 122.385 122.820 -0.046 0.000 1.902 249 A HA -0.177 4.144 4.320 0.002 0.000 0.217 249 A C 1.946 179.475 177.584 -0.092 0.000 1.181 249 A CA 1.533 53.506 52.037 -0.106 0.000 0.623 249 A CB -0.917 17.956 19.000 -0.210 0.000 0.818 249 A HN 0.375 nan 8.150 nan 0.000 0.443 250 Y N 0.285 120.551 120.300 -0.057 0.000 2.224 250 Y HA -0.195 4.356 4.550 0.002 0.000 0.289 250 Y C 2.671 178.531 175.900 -0.066 0.000 1.146 250 Y CA 1.697 59.748 58.100 -0.081 0.000 1.182 250 Y CB -0.472 37.878 38.460 -0.182 0.000 0.983 250 Y HN 0.455 nan 8.280 nan 0.000 0.524 251 Q N -1.308 118.553 119.800 0.101 0.000 2.369 251 Q HA -0.069 4.272 4.340 0.002 0.000 0.206 251 Q C 1.866 177.898 176.000 0.053 0.000 0.963 251 Q CA 1.161 56.997 55.803 0.055 0.000 0.894 251 Q CB -0.078 28.681 28.738 0.035 0.000 0.965 251 Q HN 0.275 nan 8.270 nan 0.000 0.475 252 S N 0.130 115.857 115.700 0.045 0.000 2.593 252 S HA 0.055 4.526 4.470 0.002 0.000 0.217 252 S C 0.368 174.998 174.600 0.050 0.000 0.966 252 S CA 0.119 58.342 58.200 0.039 0.000 0.914 252 S CB 0.252 63.464 63.200 0.021 0.000 0.776 252 S HN 0.131 nan 8.310 nan 0.000 0.523 253 K N 3.125 123.565 120.400 0.068 0.000 2.258 253 K HA 0.188 4.509 4.320 0.002 0.000 0.264 253 K C 0.662 177.320 176.600 0.097 0.000 1.007 253 K CA -0.003 56.335 56.287 0.085 0.000 0.941 253 K CB 0.648 33.219 32.500 0.119 0.000 0.966 253 K HN 0.362 nan 8.250 nan 0.000 0.480 254 S N 0.856 116.618 115.700 0.104 0.000 2.603 254 S HA 0.163 4.634 4.470 0.002 0.000 0.268 254 S C 1.242 175.937 174.600 0.158 0.000 1.317 254 S CA -0.477 57.793 58.200 0.118 0.000 1.012 254 S CB 1.322 64.587 63.200 0.108 0.000 0.926 254 S HN 0.646 nan 8.310 nan 0.000 0.539 255 R N 0.717 121.331 120.500 0.191 0.000 2.105 255 R HA -0.141 4.200 4.340 0.002 0.000 0.239 255 R C 1.684 178.227 176.300 0.405 0.000 1.135 255 R CA 2.053 58.337 56.100 0.307 0.000 0.967 255 R CB -0.402 30.101 30.300 0.338 0.000 0.861 255 R HN 0.853 nan 8.270 nan 0.000 0.442 256 E N 0.114 120.462 120.200 0.245 0.000 2.106 256 E HA -0.090 4.261 4.350 0.002 0.000 0.192 256 E C 1.849 178.633 176.600 0.308 0.000 0.984 256 E CA 1.252 57.836 56.400 0.308 0.000 0.806 256 E CB -0.302 29.427 29.700 0.049 0.000 0.750 256 E HN 0.435 nan 8.360 nan 0.000 0.458 257 A N 0.916 123.862 122.820 0.210 0.000 1.877 257 A HA -0.138 4.183 4.320 0.002 0.000 0.216 257 A C 2.179 179.867 177.584 0.173 0.000 1.186 257 A CA 1.325 53.467 52.037 0.175 0.000 0.620 257 A CB -0.691 18.388 19.000 0.133 0.000 0.822 257 A HN 0.255 nan 8.150 nan 0.000 0.443 258 L N -2.042 119.279 121.223 0.163 0.000 2.093 258 L HA -0.034 4.307 4.340 0.002 0.000 0.208 258 L C 2.157 179.027 176.870 -0.001 0.000 1.085 258 L CA 1.539 56.440 54.840 0.101 0.000 0.755 258 L CB -0.619 41.473 42.059 0.055 0.000 0.904 258 L HN 0.584 nan 8.230 nan 0.000 0.435 259 W N -0.088 121.188 121.300 -0.039 0.000 2.338 259 W HA -0.248 4.413 4.660 0.001 0.000 0.304 259 W C 2.824 179.196 176.519 -0.245 0.000 1.212 259 W CA 1.930 59.148 57.345 -0.213 0.000 1.264 259 W CB -0.304 28.826 29.460 -0.551 0.000 1.142 259 W HN 0.271 nan 8.180 nan 0.000 0.512 260 Q N 0.454 120.367 119.800 0.187 0.000 2.061 260 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 260 Q C 1.968 177.905 176.000 -0.105 0.000 0.984 260 Q CA 2.043 57.880 55.803 0.058 0.000 0.846 260 Q CB -0.487 28.389 28.738 0.231 0.000 0.902 260 Q HN 0.443 nan 8.270 nan 0.000 0.421 261 Q N -0.647 119.158 119.800 0.008 0.000 2.050 261 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 261 Q C 2.425 178.441 176.000 0.026 0.000 0.980 261 Q CA 1.741 57.569 55.803 0.042 0.000 0.840 261 Q CB -0.135 28.713 28.738 0.184 0.000 0.898 261 Q HN 0.474 nan 8.270 nan 0.000 0.424 262 C N 0.123 119.421 119.300 -0.004 0.000 2.440 262 C HA -0.081 4.380 4.460 0.002 0.000 0.278 262 C C 2.860 177.733 174.990 -0.196 0.000 1.295 262 C CA 0.667 59.660 59.018 -0.042 0.000 1.738 262 C CB -1.141 26.416 27.740 -0.306 0.000 1.987 262 C HN 0.618 nan 8.230 nan 0.000 0.492 263 A N 0.439 122.976 122.820 -0.471 0.000 1.933 263 A HA -0.100 4.221 4.320 0.002 0.000 0.218 263 A C 2.001 179.310 177.584 -0.459 0.000 1.175 263 A CA 1.487 53.006 52.037 -0.864 0.000 0.628 263 A CB -0.553 17.302 19.000 -1.910 0.000 0.814 263 A HN 0.609 nan 8.150 nan 0.000 0.444 264 I N -0.960 119.430 120.570 -0.300 0.000 2.202 264 I HA -0.253 3.918 4.170 0.002 0.000 0.242 264 I C 2.761 178.860 176.117 -0.030 0.000 1.091 264 I CA 1.692 62.913 61.300 -0.133 0.000 1.368 264 I CB -0.287 37.648 38.000 -0.108 0.000 1.058 264 I HN 0.362 nan 8.210 nan 0.000 0.410 265 Q N 1.502 121.292 119.800 -0.017 0.000 2.084 265 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 265 Q C 2.016 178.086 176.000 0.118 0.000 0.978 265 Q CA 1.875 57.715 55.803 0.061 0.000 0.844 265 Q CB -0.382 28.398 28.738 0.069 0.000 0.898 265 Q HN 0.508 nan 8.270 nan 0.000 0.426 266 I N -0.306 120.315 120.570 0.084 0.000 2.226 266 I HA -0.289 3.882 4.170 0.002 0.000 0.245 266 I C 1.983 178.207 176.117 0.179 0.000 1.100 266 I CA 1.614 62.982 61.300 0.114 0.000 1.374 266 I CB -0.508 37.570 38.000 0.130 0.000 1.057 266 I HN 0.212 nan 8.210 nan 0.000 0.413 267 T N -1.046 113.633 114.554 0.208 0.000 2.746 267 T HA -0.261 4.090 4.350 0.002 0.000 0.267 267 T C 1.884 176.679 174.700 0.158 0.000 1.039 267 T CA 1.718 63.948 62.100 0.217 0.000 1.142 267 T CB -0.425 68.556 68.868 0.188 0.000 0.866 267 T HN 0.383 nan 8.240 nan 0.000 0.444 268 H N 1.678 120.769 119.070 0.035 0.000 2.319 268 H HA 0.059 4.616 4.556 0.002 0.000 0.299 268 H C 2.234 177.605 175.328 0.071 0.000 1.092 268 H CA 1.658 57.712 56.048 0.009 0.000 1.302 268 H CB -0.663 29.110 29.762 0.018 0.000 1.373 268 H HN 0.309 nan 8.280 nan 0.000 0.497 269 A N 0.400 123.267 122.820 0.078 0.000 1.933 269 A HA -0.077 4.244 4.320 0.002 0.000 0.218 269 A C 2.675 180.294 177.584 0.058 0.000 1.175 269 A CA 1.495 53.566 52.037 0.057 0.000 0.628 269 A CB -0.779 18.253 19.000 0.053 0.000 0.814 269 A HN 0.503 nan 8.150 nan 0.000 0.444 270 I N -0.516 120.094 120.570 0.067 0.000 2.226 270 I HA -0.313 3.858 4.170 0.002 0.000 0.245 270 I C 2.743 178.866 176.117 0.011 0.000 1.100 270 I CA 1.414 62.751 61.300 0.062 0.000 1.374 270 I CB -0.391 37.674 38.000 0.110 0.000 1.057 270 I HN 0.449 nan 8.210 nan 0.000 0.413 271 Q N -0.319 119.454 119.800 -0.045 0.000 2.135 271 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 271 Q C 2.129 178.015 176.000 -0.190 0.000 0.981 271 Q CA 1.704 57.425 55.803 -0.136 0.000 0.856 271 Q CB -0.181 28.437 28.738 -0.200 0.000 0.902 271 Q HN 0.509 nan 8.270 nan 0.000 0.425 272 Y N -0.413 119.814 120.300 -0.121 0.000 2.293 272 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 272 Y C 2.227 178.095 175.900 -0.054 0.000 1.137 272 Y CA 0.650 58.673 58.100 -0.127 0.000 1.202 272 Y CB -0.174 38.157 38.460 -0.216 0.000 0.990 272 Y HN -0.088 nan 8.280 nan 0.000 0.537 273 V N -1.351 118.626 119.914 0.106 0.000 2.515 273 V HA -0.233 3.888 4.120 0.002 0.000 0.250 273 V C 2.161 178.303 176.094 0.079 0.000 1.058 273 V CA 1.342 63.716 62.300 0.123 0.000 1.064 273 V CB -0.760 31.112 31.823 0.082 0.000 0.675 273 V HN 0.210 nan 8.190 nan 0.000 0.461 274 V N -0.276 119.644 119.914 0.009 0.000 2.358 274 V HA -0.188 3.933 4.120 0.002 0.000 0.246 274 V C 2.572 178.638 176.094 -0.047 0.000 1.047 274 V CA 1.744 64.017 62.300 -0.046 0.000 1.035 274 V CB -0.574 31.226 31.823 -0.039 0.000 0.658 274 V HN 0.550 nan 8.190 nan 0.000 0.452 275 E N -0.409 119.791 120.200 0.001 0.000 2.110 275 E HA -0.217 4.134 4.350 0.002 0.000 0.193 275 E C 2.048 178.692 176.600 0.073 0.000 0.988 275 E CA 1.299 57.715 56.400 0.026 0.000 0.804 275 E CB -0.346 29.383 29.700 0.049 0.000 0.745 275 E HN 0.610 nan 8.360 nan 0.000 0.458 276 F N 1.882 121.787 119.950 -0.076 0.000 2.075 276 F HA -0.163 4.366 4.527 0.004 0.000 0.297 276 F C 2.313 178.005 175.800 -0.179 0.000 1.113 276 F CA 1.457 59.403 58.000 -0.089 0.000 1.218 276 F CB -0.775 38.183 39.000 -0.070 0.000 0.984 276 F HN -0.040 nan 8.300 nan 0.000 0.472 277 A N 0.472 123.034 122.820 -0.431 0.000 1.883 277 A HA -0.240 4.081 4.320 0.002 0.000 0.217 277 A C 2.256 179.470 177.584 -0.616 0.000 1.186 277 A CA 2.005 53.480 52.037 -0.936 0.000 0.624 277 A CB -0.839 17.351 19.000 -1.350 0.000 0.822 277 A HN 0.495 nan 8.150 nan 0.000 0.444 278 K N -0.642 119.587 120.400 -0.284 0.000 2.281 278 K HA -0.113 4.208 4.320 0.002 0.000 0.203 278 K C 1.774 178.350 176.600 -0.041 0.000 1.046 278 K CA 1.260 57.507 56.287 -0.067 0.000 0.938 278 K CB -0.125 32.363 32.500 -0.021 0.000 0.737 278 K HN 0.436 nan 8.250 nan 0.000 0.458 279 R N 0.326 120.774 120.500 -0.086 0.000 2.312 279 R HA 0.184 4.525 4.340 0.002 0.000 0.205 279 R C 0.336 176.596 176.300 -0.068 0.000 0.904 279 R CA 0.109 56.184 56.100 -0.042 0.000 1.052 279 R CB 0.269 30.571 30.300 0.004 0.000 1.014 279 R HN 0.118 nan 8.270 nan 0.000 0.503 280 I N 2.029 122.511 120.570 -0.146 0.000 2.294 280 I HA 0.006 4.177 4.170 0.002 0.000 0.295 280 I C 1.149 177.267 176.117 0.002 0.000 1.098 280 I CA -0.078 61.149 61.300 -0.121 0.000 1.277 280 I CB 1.469 39.316 38.000 -0.255 0.000 1.434 280 I HN 0.046 nan 8.210 nan 0.000 0.498 281 T N 4.550 119.108 114.554 0.007 0.000 2.649 281 T HA -0.239 4.112 4.350 0.002 0.000 0.268 281 T C 1.980 176.701 174.700 0.034 0.000 1.036 281 T CA 2.066 64.180 62.100 0.024 0.000 1.157 281 T CB -0.272 68.604 68.868 0.014 0.000 0.861 281 T HN 0.879 nan 8.240 nan 0.000 0.445 282 G N 0.057 108.875 108.800 0.029 0.000 2.432 282 G HA2 -0.163 3.798 3.960 0.002 0.000 0.219 282 G HA3 -0.163 3.798 3.960 0.002 0.000 0.219 282 G C 1.334 176.255 174.900 0.034 0.000 1.135 282 G CA 0.487 45.601 45.100 0.023 0.000 0.767 282 G HN 0.521 nan 8.290 nan 0.000 0.550 283 F N 0.809 120.708 119.950 -0.085 0.000 2.163 283 F HA 0.110 4.642 4.527 0.009 0.000 0.297 283 F C 2.390 178.150 175.800 -0.066 0.000 1.094 283 F CA 1.034 58.981 58.000 -0.089 0.000 1.290 283 F CB 0.119 39.039 39.000 -0.133 0.000 1.017 283 F HN -0.018 nan 8.300 nan 0.000 0.483 284 M N 0.294 119.982 119.600 0.147 0.000 2.630 284 M HA -0.068 4.414 4.480 0.002 0.000 0.254 284 M C 1.481 177.750 176.300 -0.050 0.000 1.092 284 M CA 0.991 56.324 55.300 0.054 0.000 1.087 284 M CB -1.212 31.449 32.600 0.101 0.000 1.453 284 M HN 0.311 nan 8.290 nan 0.000 0.509 285 E N -0.076 120.085 120.200 -0.066 0.000 2.442 285 E HA 0.132 4.483 4.350 0.002 0.000 0.195 285 E C 0.409 176.946 176.600 -0.106 0.000 1.030 285 E CA -0.066 56.295 56.400 -0.066 0.000 0.869 285 E CB 0.355 30.031 29.700 -0.040 0.000 0.857 285 E HN 0.414 nan 8.360 nan 0.000 0.505 286 L N 1.352 122.463 121.223 -0.186 0.000 2.472 286 L HA 0.114 4.455 4.340 0.002 0.000 0.260 286 L C 0.874 177.633 176.870 -0.184 0.000 1.209 286 L CA -0.915 53.800 54.840 -0.208 0.000 0.817 286 L CB 0.100 41.958 42.059 -0.336 0.000 1.106 286 L HN 0.200 nan 8.230 nan 0.000 0.479 287 C N 0.058 119.274 119.300 -0.139 0.000 2.662 287 C HA 0.056 4.517 4.460 0.002 0.000 0.420 287 C C 1.565 176.478 174.990 -0.129 0.000 1.314 287 C CA -0.625 58.330 59.018 -0.105 0.000 1.963 287 C CB 0.357 28.055 27.740 -0.070 0.000 2.686 287 C HN 0.979 nan 8.230 nan 0.000 0.609 288 Q N 1.424 121.167 119.800 -0.095 0.000 2.248 288 Q HA -0.239 4.102 4.340 0.002 0.000 0.208 288 Q C 2.298 178.253 176.000 -0.075 0.000 0.984 288 Q CA 2.102 57.854 55.803 -0.084 0.000 0.875 288 Q CB -0.248 28.462 28.738 -0.047 0.000 0.910 288 Q HN 0.958 nan 8.270 nan 0.000 0.433 289 N N 0.329 118.991 118.700 -0.064 0.000 2.120 289 N HA -0.175 4.566 4.740 0.002 0.000 0.188 289 N C 0.815 176.294 175.510 -0.051 0.000 1.024 289 N CA 1.635 54.657 53.050 -0.047 0.000 0.852 289 N CB -0.036 38.432 38.487 -0.032 0.000 1.003 289 N HN 0.237 nan 8.380 nan 0.000 0.424 290 D N 0.630 120.982 120.400 -0.080 0.000 2.224 290 D HA -0.053 4.588 4.640 0.002 0.000 0.205 290 D C 1.946 178.159 176.300 -0.144 0.000 0.965 290 D CA 0.551 54.498 54.000 -0.088 0.000 0.852 290 D CB -0.081 40.657 40.800 -0.104 0.000 0.947 290 D HN 0.475 nan 8.370 nan 0.000 0.494 291 Q N -0.067 119.596 119.800 -0.230 0.000 2.079 291 Q HA -0.089 4.252 4.340 0.002 0.000 0.200 291 Q C 2.061 178.084 176.000 0.038 0.000 0.974 291 Q CA 0.678 56.296 55.803 -0.308 0.000 0.840 291 Q CB 0.195 28.744 28.738 -0.316 0.000 0.898 291 Q HN 0.262 nan 8.270 nan 0.000 0.430 292 I N 0.674 121.249 120.570 0.008 0.000 2.202 292 I HA -0.233 3.938 4.170 0.002 0.000 0.242 292 I C 2.276 178.409 176.117 0.026 0.000 1.091 292 I CA 1.296 62.613 61.300 0.028 0.000 1.368 292 I CB -0.966 37.029 38.000 -0.009 0.000 1.058 292 I HN 0.270 nan 8.210 nan 0.000 0.410 293 L N 0.016 121.248 121.223 0.015 0.000 2.046 293 L HA -0.225 4.116 4.340 0.002 0.000 0.208 293 L C 2.649 179.554 176.870 0.058 0.000 1.077 293 L CA 1.239 56.099 54.840 0.033 0.000 0.747 293 L CB -0.496 41.594 42.059 0.052 0.000 0.896 293 L HN 0.200 nan 8.230 nan 0.000 0.432 294 L N -0.742 120.525 121.223 0.074 0.000 2.046 294 L HA -0.244 4.097 4.340 0.002 0.000 0.208 294 L C 2.521 179.469 176.870 0.130 0.000 1.077 294 L CA 1.263 56.174 54.840 0.118 0.000 0.747 294 L CB -0.424 41.745 42.059 0.184 0.000 0.896 294 L HN 0.285 nan 8.230 nan 0.000 0.432 295 L N -0.131 121.185 121.223 0.156 0.000 2.027 295 L HA -0.237 4.104 4.340 0.002 0.000 0.206 295 L C 2.731 179.616 176.870 0.025 0.000 1.074 295 L CA 1.357 56.252 54.840 0.091 0.000 0.745 295 L CB -0.471 41.647 42.059 0.099 0.000 0.898 295 L HN 0.257 nan 8.230 nan 0.000 0.433 296 K N 0.138 120.538 120.400 0.001 0.000 2.097 296 K HA -0.192 4.130 4.320 0.002 0.000 0.206 296 K C 2.189 178.773 176.600 -0.026 0.000 1.049 296 K CA 1.861 58.112 56.287 -0.060 0.000 0.933 296 K CB 0.010 32.470 32.500 -0.066 0.000 0.717 296 K HN 0.381 nan 8.250 nan 0.000 0.442 297 S N -1.558 114.159 115.700 0.028 0.000 2.478 297 S HA 0.065 4.536 4.470 0.002 0.000 0.222 297 S C 1.718 176.353 174.600 0.059 0.000 1.008 297 S CA 0.440 58.674 58.200 0.058 0.000 0.928 297 S CB 0.656 63.899 63.200 0.072 0.000 0.781 297 S HN 0.401 nan 8.310 nan 0.000 0.518 298 G N 0.512 109.342 108.800 0.049 0.000 3.228 298 G HA2 0.091 4.052 3.960 0.002 0.000 0.245 298 G HA3 0.091 4.052 3.960 0.002 0.000 0.245 298 G C 1.339 176.260 174.900 0.035 0.000 1.051 298 G CA 0.324 45.445 45.100 0.035 0.000 0.809 298 G HN 0.663 nan 8.290 nan 0.000 0.531 299 C N -0.213 119.115 119.300 0.047 0.000 2.413 299 C HA -0.054 4.407 4.460 0.002 0.000 0.276 299 C C 2.473 177.501 174.990 0.064 0.000 1.236 299 C CA 0.849 59.897 59.018 0.051 0.000 1.735 299 C CB -1.229 26.537 27.740 0.044 0.000 2.031 299 C HN 0.241 nan 8.230 nan 0.000 0.474 300 L N 1.779 123.065 121.223 0.105 0.000 2.083 300 L HA -0.054 4.287 4.340 0.002 0.000 0.209 300 L C 2.702 179.552 176.870 -0.034 0.000 1.083 300 L CA 1.841 56.705 54.840 0.041 0.000 0.752 300 L CB -0.974 41.099 42.059 0.023 0.000 0.899 300 L HN 0.436 nan 8.230 nan 0.000 0.433 301 E N -1.338 118.845 120.200 -0.028 0.000 2.110 301 E HA -0.184 4.167 4.350 0.002 0.000 0.193 301 E C 2.156 178.716 176.600 -0.067 0.000 0.988 301 E CA 1.401 57.754 56.400 -0.079 0.000 0.804 301 E CB -0.135 29.521 29.700 -0.073 0.000 0.745 301 E HN 0.379 nan 8.360 nan 0.000 0.458 302 V N 0.931 120.827 119.914 -0.029 0.000 2.358 302 V HA -0.203 3.918 4.120 0.002 0.000 0.246 302 V C 2.344 178.433 176.094 -0.008 0.000 1.047 302 V CA 1.131 63.423 62.300 -0.013 0.000 1.035 302 V CB -0.253 31.591 31.823 0.035 0.000 0.658 302 V HN 0.120 nan 8.190 nan 0.000 0.452 303 V N -0.121 119.790 119.914 -0.006 0.000 2.332 303 V HA -0.254 3.867 4.120 0.002 0.000 0.248 303 V C 2.406 178.497 176.094 -0.005 0.000 1.055 303 V CA 2.102 64.397 62.300 -0.007 0.000 1.038 303 V CB -0.615 31.204 31.823 -0.007 0.000 0.651 303 V HN 0.517 nan 8.190 nan 0.000 0.450 304 L N -0.071 121.136 121.223 -0.026 0.000 2.042 304 L HA -0.120 4.221 4.340 0.002 0.000 0.210 304 L C 2.334 179.290 176.870 0.143 0.000 1.076 304 L CA 1.863 56.698 54.840 -0.008 0.000 0.749 304 L CB -0.527 41.448 42.059 -0.140 0.000 0.893 304 L HN 0.128 nan 8.230 nan 0.000 0.432 305 V N -0.210 119.790 119.914 0.142 0.000 2.307 305 V HA -0.257 3.864 4.120 0.002 0.000 0.245 305 V C 2.700 178.888 176.094 0.156 0.000 1.045 305 V CA 1.983 64.442 62.300 0.265 0.000 1.024 305 V CB -0.627 31.307 31.823 0.185 0.000 0.651 305 V HN 0.442 nan 8.190 nan 0.000 0.449 306 R N -0.636 119.908 120.500 0.074 0.000 2.152 306 R HA -0.153 4.188 4.340 0.002 0.000 0.232 306 R C 2.287 178.614 176.300 0.045 0.000 1.117 306 R CA 1.638 57.764 56.100 0.043 0.000 0.981 306 R CB -0.382 29.910 30.300 -0.013 0.000 0.870 306 R HN 0.501 nan 8.270 nan 0.000 0.451 307 M N 0.189 119.818 119.600 0.049 0.000 2.279 307 M HA -0.204 4.278 4.480 0.002 0.000 0.264 307 M C 1.711 178.037 176.300 0.044 0.000 1.062 307 M CA 1.525 56.847 55.300 0.037 0.000 1.099 307 M CB -0.092 32.519 32.600 0.017 0.000 1.394 307 M HN 0.252 nan 8.290 nan 0.000 0.426 308 C N 0.332 119.646 119.300 0.025 0.000 2.419 308 C HA -0.088 4.373 4.460 0.002 0.000 0.283 308 C C 2.469 177.500 174.990 0.069 0.000 1.373 308 C CA 0.699 59.708 59.018 -0.014 0.000 1.781 308 C CB -1.550 26.130 27.740 -0.099 0.000 1.886 308 C HN 0.568 nan 8.230 nan 0.000 0.520 309 R N 1.261 121.802 120.500 0.068 0.000 2.115 309 R HA -0.025 4.316 4.340 0.002 0.000 0.230 309 R C 1.541 177.898 176.300 0.096 0.000 1.111 309 R CA 1.477 57.620 56.100 0.071 0.000 0.976 309 R CB -0.213 30.122 30.300 0.059 0.000 0.870 309 R HN 0.475 nan 8.270 nan 0.000 0.445 310 A N 0.299 123.184 122.820 0.107 0.000 2.965 310 A HA 0.256 4.577 4.320 0.002 0.000 0.304 310 A C -0.711 176.959 177.584 0.144 0.000 1.214 310 A CA -0.480 51.623 52.037 0.111 0.000 0.977 310 A CB -0.059 18.947 19.000 0.011 0.000 1.127 310 A HN 0.197 nan 8.150 nan 0.000 0.572 311 F N 0.475 120.458 119.950 0.055 0.000 2.551 311 F HA 0.598 5.127 4.527 0.002 0.000 0.316 311 F C -0.688 175.165 175.800 0.088 0.000 1.089 311 F CA -1.067 56.946 58.000 0.022 0.000 0.915 311 F CB 1.599 40.527 39.000 -0.121 0.000 1.186 311 F HN 0.132 nan 8.300 nan 0.000 0.456 312 N N 7.040 125.418 118.700 -0.536 0.000 2.558 312 N HA 0.363 5.104 4.740 0.002 0.000 0.242 312 N C -2.174 173.056 175.510 -0.467 0.000 0.979 312 N CA -2.689 50.138 53.050 -0.371 0.000 0.931 312 N CB 1.749 40.001 38.487 -0.392 0.000 1.122 312 N HN 0.301 nan 8.380 nan 0.000 0.508 313 P HA -0.086 nan 4.420 nan 0.000 0.226 313 P C 1.466 178.766 177.300 -0.000 0.000 1.153 313 P CA 0.609 63.782 63.100 0.122 0.000 0.777 313 P CB 0.699 32.514 31.700 0.191 0.000 0.794 314 L N 0.587 121.756 121.223 -0.090 0.000 2.046 314 L HA -0.160 4.181 4.340 0.002 0.000 0.208 314 L C 1.817 178.635 176.870 -0.086 0.000 1.077 314 L CA 2.034 56.816 54.840 -0.095 0.000 0.747 314 L CB -0.799 41.165 42.059 -0.159 0.000 0.896 314 L HN 0.193 nan 8.230 nan 0.000 0.432 315 N N -3.025 115.598 118.700 -0.130 0.000 2.170 315 N HA -0.023 4.718 4.740 0.002 0.000 0.222 315 N C -0.244 175.227 175.510 -0.064 0.000 1.218 315 N CA -0.231 52.765 53.050 -0.090 0.000 0.889 315 N CB -0.197 38.221 38.487 -0.115 0.000 1.083 315 N HN 0.003 nan 8.380 nan 0.000 0.520 316 N N 0.656 119.289 118.700 -0.111 0.000 2.708 316 N HA -0.141 4.600 4.740 0.002 0.000 0.255 316 N C -1.004 174.470 175.510 -0.060 0.000 1.046 316 N CA 1.537 54.570 53.050 -0.029 0.000 0.715 316 N CB -1.627 37.033 38.487 0.289 0.000 0.895 316 N HN 0.780 nan 8.380 nan 0.000 0.545 317 T N -4.000 110.288 114.554 -0.442 0.000 2.916 317 T HA 0.788 5.139 4.350 0.002 0.000 0.292 317 T C -0.136 174.331 174.700 -0.389 0.000 1.055 317 T CA -0.821 61.189 62.100 -0.149 0.000 1.009 317 T CB 2.971 71.847 68.868 0.013 0.000 1.118 317 T HN 0.049 nan 8.240 nan 0.000 0.497 318 V N 1.760 121.583 119.914 -0.152 0.000 2.962 318 V HA 0.689 4.810 4.120 0.002 0.000 0.313 318 V C -1.067 174.764 176.094 -0.439 0.000 1.099 318 V CA -1.335 60.807 62.300 -0.264 0.000 0.971 318 V CB 1.915 33.667 31.823 -0.119 0.000 1.028 318 V HN 1.083 nan 8.190 nan 0.000 0.430 319 L N 5.879 126.623 121.223 -0.798 0.000 2.418 319 L HA 0.522 4.863 4.340 0.002 0.000 0.274 319 L C -1.067 175.778 176.870 -0.041 0.000 1.135 319 L CA 0.660 55.081 54.840 -0.698 0.000 0.870 319 L CB 0.297 41.945 42.059 -0.685 0.000 1.154 319 L HN 0.646 nan 8.230 nan 0.000 0.462 320 F N 4.722 124.632 119.950 -0.066 0.000 2.653 320 F HA 0.336 4.864 4.527 0.001 0.000 0.327 320 F C 0.112 176.004 175.800 0.154 0.000 1.195 320 F CA -0.563 57.469 58.000 0.052 0.000 0.993 320 F CB 0.839 39.846 39.000 0.011 0.000 1.259 320 F HN 0.776 nan 8.300 nan 0.000 0.478 321 E N 4.210 124.183 120.200 -0.379 0.000 2.320 321 E HA -0.218 4.133 4.350 0.002 0.000 0.234 321 E C 1.010 177.639 176.600 0.049 0.000 1.183 321 E CA 0.948 57.224 56.400 -0.206 0.000 0.713 321 E CB -1.355 28.193 29.700 -0.255 0.000 1.226 321 E HN 1.392 nan 8.360 nan 0.000 0.382 322 G N -0.482 108.335 108.800 0.028 0.000 2.241 322 G HA2 -0.334 3.627 3.960 0.002 0.000 0.244 322 G HA3 -0.334 3.627 3.960 0.002 0.000 0.244 322 G C 0.233 175.076 174.900 -0.095 0.000 0.998 322 G CA 0.756 45.852 45.100 -0.006 0.000 0.621 322 G HN 0.287 nan 8.290 nan 0.000 0.519 323 K N -1.036 119.243 120.400 -0.201 0.000 2.509 323 K HA 0.600 4.921 4.320 0.002 0.000 0.266 323 K C -1.273 175.212 176.600 -0.192 0.000 0.987 323 K CA -1.058 55.035 56.287 -0.324 0.000 0.868 323 K CB 1.472 33.509 32.500 -0.773 0.000 1.421 323 K HN 0.004 nan 8.250 nan 0.000 0.444 324 Y N 0.158 120.349 120.300 -0.182 0.000 2.309 324 Y HA 0.488 5.040 4.550 0.002 0.000 0.327 324 Y C 0.838 176.791 175.900 0.088 0.000 1.172 324 Y CA 0.206 58.281 58.100 -0.043 0.000 1.280 324 Y CB 1.652 40.035 38.460 -0.128 0.000 1.234 324 Y HN 0.691 nan 8.280 nan 0.000 0.512 325 G N 0.550 109.484 108.800 0.223 0.000 2.696 325 G HA2 0.523 4.485 3.960 0.002 0.000 0.295 325 G HA3 0.523 4.485 3.960 0.002 0.000 0.295 325 G C -0.418 174.538 174.900 0.094 0.000 1.398 325 G CA -0.528 44.665 45.100 0.155 0.000 0.920 325 G HN 0.890 nan 8.290 nan 0.000 0.492 326 G N 0.052 108.878 108.800 0.042 0.000 2.621 326 G HA2 0.468 4.429 3.960 0.002 0.000 0.271 326 G HA3 0.468 4.429 3.960 0.002 0.000 0.271 326 G C 1.321 176.217 174.900 -0.007 0.000 1.236 326 G CA 0.180 45.337 45.100 0.096 0.000 0.958 326 G HN 0.976 nan 8.290 nan 0.000 0.512 327 M N -0.321 119.158 119.600 -0.202 0.000 2.358 327 M HA -0.077 4.404 4.480 0.002 0.000 0.264 327 M C 2.072 178.243 176.300 -0.215 0.000 1.064 327 M CA 1.970 56.998 55.300 -0.452 0.000 1.093 327 M CB -0.622 31.465 32.600 -0.856 0.000 1.401 327 M HN 0.583 nan 8.290 nan 0.000 0.440 328 Q N 0.910 120.605 119.800 -0.175 0.000 2.291 328 Q HA -0.169 4.172 4.340 0.002 0.000 0.205 328 Q C 2.026 177.908 176.000 -0.197 0.000 0.970 328 Q CA 1.819 57.544 55.803 -0.130 0.000 0.876 328 Q CB -0.951 27.744 28.738 -0.072 0.000 0.935 328 Q HN 0.816 nan 8.270 nan 0.000 0.455 329 M N 0.088 119.467 119.600 -0.369 0.000 2.267 329 M HA -0.077 4.404 4.480 0.002 0.000 0.263 329 M C 0.225 176.045 176.300 -0.800 0.000 1.063 329 M CA 1.322 56.242 55.300 -0.632 0.000 1.090 329 M CB 0.108 32.133 32.600 -0.959 0.000 1.392 329 M HN 0.130 nan 8.290 nan 0.000 0.422 330 F N -0.421 119.342 119.950 -0.311 0.000 2.639 330 F HA 0.241 4.769 4.527 0.002 0.000 0.300 330 F C 1.606 177.284 175.800 -0.202 0.000 1.109 330 F CA -0.138 57.665 58.000 -0.328 0.000 1.335 330 F CB -0.461 38.316 39.000 -0.371 0.000 1.014 330 F HN 0.012 nan 8.300 nan 0.000 0.537 331 K N 1.842 122.222 120.400 -0.032 0.000 2.089 331 K HA -0.195 4.126 4.320 0.002 0.000 0.210 331 K C 2.181 178.803 176.600 0.036 0.000 1.048 331 K CA 1.609 57.897 56.287 0.002 0.000 0.926 331 K CB -0.577 31.919 32.500 -0.007 0.000 0.714 331 K HN 0.220 nan 8.250 nan 0.000 0.448 332 A N 0.205 123.048 122.820 0.038 0.000 2.070 332 A HA -0.090 4.231 4.320 0.002 0.000 0.220 332 A C 2.023 179.678 177.584 0.118 0.000 1.159 332 A CA 1.228 53.313 52.037 0.080 0.000 0.656 332 A CB -0.592 18.458 19.000 0.083 0.000 0.800 332 A HN 0.328 nan 8.150 nan 0.000 0.453 333 L N -1.129 120.126 121.223 0.054 0.000 2.275 333 L HA -0.026 4.315 4.340 0.002 0.000 0.215 333 L C 1.846 178.881 176.870 0.276 0.000 1.119 333 L CA 0.687 55.562 54.840 0.058 0.000 0.790 333 L CB -0.685 41.238 42.059 -0.226 0.000 0.919 333 L HN 0.595 nan 8.230 nan 0.000 0.443 334 G N 0.065 108.970 108.800 0.174 0.000 2.249 334 G HA2 -0.276 3.685 3.960 0.002 0.000 0.273 334 G HA3 -0.276 3.685 3.960 0.002 0.000 0.273 334 G C 0.282 175.285 174.900 0.171 0.000 1.036 334 G CA 0.516 45.721 45.100 0.174 0.000 0.824 334 G HN 0.380 nan 8.290 nan 0.000 0.504 335 S N -0.282 115.495 115.700 0.128 0.000 2.472 335 S HA 0.301 4.772 4.470 0.002 0.000 0.191 335 S C 0.640 175.258 174.600 0.029 0.000 1.244 335 S CA -0.249 58.014 58.200 0.105 0.000 1.227 335 S CB 0.826 64.126 63.200 0.167 0.000 1.381 335 S HN 0.207 nan 8.310 nan 0.000 0.394 336 D N 2.831 123.243 120.400 0.019 0.000 2.182 336 D HA -0.151 4.490 4.640 0.002 0.000 0.201 336 D C 1.871 178.160 176.300 -0.018 0.000 0.986 336 D CA 1.400 55.390 54.000 -0.017 0.000 0.847 336 D CB -0.011 40.781 40.800 -0.013 0.000 0.942 336 D HN 0.596 nan 8.370 nan 0.000 0.467 337 D N 0.661 121.067 120.400 0.009 0.000 2.123 337 D HA -0.175 4.466 4.640 0.002 0.000 0.196 337 D C 2.175 178.483 176.300 0.013 0.000 0.992 337 D CA 0.533 54.542 54.000 0.015 0.000 0.833 337 D CB -0.804 40.013 40.800 0.028 0.000 0.954 337 D HN 0.230 nan 8.370 nan 0.000 0.455 338 L N 0.767 121.998 121.223 0.013 0.000 2.027 338 L HA -0.089 4.252 4.340 0.002 0.000 0.206 338 L C 2.441 179.296 176.870 -0.024 0.000 1.074 338 L CA 1.250 56.093 54.840 0.006 0.000 0.745 338 L CB -0.516 41.554 42.059 0.019 0.000 0.898 338 L HN -0.048 nan 8.230 nan 0.000 0.433 339 V N 0.235 120.106 119.914 -0.073 0.000 2.332 339 V HA -0.326 3.795 4.120 0.002 0.000 0.248 339 V C 2.258 178.337 176.094 -0.025 0.000 1.055 339 V CA 2.329 64.566 62.300 -0.106 0.000 1.038 339 V CB -1.083 30.621 31.823 -0.199 0.000 0.651 339 V HN 0.555 nan 8.190 nan 0.000 0.450 340 N N -0.456 118.216 118.700 -0.048 0.000 2.166 340 N HA -0.168 4.573 4.740 0.002 0.000 0.186 340 N C 1.905 177.467 175.510 0.085 0.000 1.019 340 N CA 1.202 54.250 53.050 -0.003 0.000 0.856 340 N CB -0.063 38.415 38.487 -0.015 0.000 0.993 340 N HN 0.579 nan 8.380 nan 0.000 0.426 341 E N 0.408 120.649 120.200 0.068 0.000 2.107 341 E HA -0.104 4.247 4.350 0.002 0.000 0.191 341 E C 2.016 178.689 176.600 0.122 0.000 0.982 341 E CA 0.732 57.180 56.400 0.081 0.000 0.809 341 E CB -0.010 29.719 29.700 0.048 0.000 0.756 341 E HN 0.381 nan 8.360 nan 0.000 0.459 342 A N 0.838 123.734 122.820 0.126 0.000 1.877 342 A HA -0.165 4.156 4.320 0.002 0.000 0.216 342 A C 1.853 179.539 177.584 0.170 0.000 1.186 342 A CA 1.114 53.233 52.037 0.136 0.000 0.620 342 A CB -0.673 18.380 19.000 0.088 0.000 0.822 342 A HN 0.152 nan 8.150 nan 0.000 0.443 343 F N 0.811 120.749 119.950 -0.021 0.000 2.186 343 F HA -0.122 4.406 4.527 0.002 0.000 0.299 343 F C 2.030 177.740 175.800 -0.150 0.000 1.090 343 F CA 1.564 59.532 58.000 -0.053 0.000 1.307 343 F CB -0.459 38.618 39.000 0.130 0.000 1.019 343 F HN 0.225 nan 8.300 nan 0.000 0.489 344 D N -0.549 119.940 120.400 0.149 0.000 2.117 344 D HA -0.212 4.429 4.640 0.002 0.000 0.197 344 D C 2.097 178.381 176.300 -0.027 0.000 0.987 344 D CA 1.080 55.116 54.000 0.060 0.000 0.829 344 D CB -0.800 40.051 40.800 0.085 0.000 0.961 344 D HN 0.226 nan 8.370 nan 0.000 0.460 345 F N 1.789 121.681 119.950 -0.096 0.000 2.069 345 F HA -0.167 4.361 4.527 0.003 0.000 0.298 345 F C 2.191 177.861 175.800 -0.218 0.000 1.113 345 F CA 1.714 59.643 58.000 -0.118 0.000 1.214 345 F CB -0.523 38.426 39.000 -0.086 0.000 0.978 345 F HN -0.047 nan 8.300 nan 0.000 0.474 346 A N 0.523 122.997 122.820 -0.576 0.000 1.908 346 A HA -0.261 4.060 4.320 0.002 0.000 0.218 346 A C 2.365 179.414 177.584 -0.892 0.000 1.181 346 A CA 2.024 53.529 52.037 -0.886 0.000 0.627 346 A CB -0.989 17.320 19.000 -1.153 0.000 0.818 346 A HN 0.537 nan 8.150 nan 0.000 0.445 347 K N -0.423 119.506 120.400 -0.785 0.000 2.009 347 K HA -0.225 4.096 4.320 0.002 0.000 0.210 347 K C 1.721 178.170 176.600 -0.252 0.000 1.049 347 K CA 1.766 57.842 56.287 -0.352 0.000 0.929 347 K CB -0.300 32.149 32.500 -0.086 0.000 0.714 347 K HN 0.431 nan 8.250 nan 0.000 0.440 348 N N 1.158 119.692 118.700 -0.277 0.000 2.120 348 N HA -0.178 4.563 4.740 0.002 0.000 0.188 348 N C 1.808 177.140 175.510 -0.297 0.000 1.024 348 N CA 0.981 53.894 53.050 -0.228 0.000 0.852 348 N CB -0.365 38.017 38.487 -0.174 0.000 1.003 348 N HN 0.171 nan 8.380 nan 0.000 0.424 349 L N 0.949 121.873 121.223 -0.499 0.000 2.056 349 L HA -0.074 4.267 4.340 0.002 0.000 0.207 349 L C 2.223 178.929 176.870 -0.273 0.000 1.078 349 L CA 1.375 55.944 54.840 -0.452 0.000 0.749 349 L CB -0.722 40.935 42.059 -0.671 0.000 0.901 349 L HN 0.133 nan 8.230 nan 0.000 0.433 350 C N -0.486 118.668 119.300 -0.244 0.000 2.411 350 C HA -0.170 4.291 4.460 0.002 0.000 0.279 350 C C 3.143 178.093 174.990 -0.066 0.000 1.288 350 C CA 1.161 60.117 59.018 -0.102 0.000 1.764 350 C CB -1.429 26.302 27.740 -0.014 0.000 1.974 350 C HN 0.806 nan 8.230 nan 0.000 0.498 351 S N 0.810 116.458 115.700 -0.087 0.000 2.469 351 S HA -0.045 4.426 4.470 0.002 0.000 0.238 351 S C 1.428 175.993 174.600 -0.059 0.000 0.998 351 S CA 1.199 59.364 58.200 -0.057 0.000 0.957 351 S CB -0.676 62.487 63.200 -0.061 0.000 0.764 351 S HN 0.698 nan 8.310 nan 0.000 0.514 352 L N -0.136 121.030 121.223 -0.095 0.000 2.492 352 L HA 0.135 4.476 4.340 0.002 0.000 0.223 352 L C 0.675 177.528 176.870 -0.027 0.000 1.132 352 L CA 0.163 54.934 54.840 -0.114 0.000 0.850 352 L CB -0.732 41.200 42.059 -0.211 0.000 0.966 352 L HN 0.270 nan 8.230 nan 0.000 0.454 353 Q N 0.554 120.361 119.800 0.013 0.000 2.468 353 Q HA -0.167 4.174 4.340 0.002 0.000 0.289 353 Q C -0.171 175.934 176.000 0.175 0.000 1.299 353 Q CA 0.709 56.564 55.803 0.087 0.000 0.838 353 Q CB -2.122 26.679 28.738 0.106 0.000 1.195 353 Q HN 0.483 nan 8.270 nan 0.000 0.456 354 L N 0.577 121.858 121.223 0.096 0.000 2.467 354 L HA 0.155 4.496 4.340 0.002 0.000 0.270 354 L C 1.552 178.488 176.870 0.109 0.000 1.205 354 L CA 0.709 55.624 54.840 0.126 0.000 0.828 354 L CB 0.326 42.396 42.059 0.018 0.000 1.101 354 L HN 0.286 nan 8.230 nan 0.000 0.479 355 T N -2.475 112.148 114.554 0.115 0.000 2.862 355 T HA 0.181 4.532 4.350 0.002 0.000 0.276 355 T C 0.903 175.628 174.700 0.042 0.000 0.974 355 T CA -0.863 61.278 62.100 0.068 0.000 0.966 355 T CB 1.414 70.313 68.868 0.051 0.000 1.072 355 T HN 0.522 nan 8.240 nan 0.000 0.538 356 E N 0.600 120.823 120.200 0.038 0.000 2.110 356 E HA -0.150 4.202 4.350 0.002 0.000 0.193 356 E C 1.986 178.533 176.600 -0.088 0.000 0.988 356 E CA 1.414 57.819 56.400 0.007 0.000 0.804 356 E CB -0.107 29.657 29.700 0.107 0.000 0.745 356 E HN 0.785 nan 8.360 nan 0.000 0.458 357 E N 0.677 120.874 120.200 -0.004 0.000 2.077 357 E HA -0.184 4.167 4.350 0.002 0.000 0.193 357 E C 2.022 178.626 176.600 0.008 0.000 0.989 357 E CA 0.989 57.394 56.400 0.008 0.000 0.800 357 E CB -0.090 29.640 29.700 0.050 0.000 0.746 357 E HN 0.379 nan 8.360 nan 0.000 0.452 358 E N 0.643 120.866 120.200 0.038 0.000 2.106 358 E HA -0.130 4.221 4.350 0.002 0.000 0.192 358 E C 2.147 178.786 176.600 0.065 0.000 0.984 358 E CA 0.703 57.149 56.400 0.075 0.000 0.806 358 E CB -0.068 29.695 29.700 0.106 0.000 0.750 358 E HN 0.270 nan 8.360 nan 0.000 0.458 359 I N 1.319 121.877 120.570 -0.019 0.000 2.315 359 I HA -0.239 3.932 4.170 0.002 0.000 0.248 359 I C 2.533 178.550 176.117 -0.166 0.000 1.117 359 I CA 0.740 62.017 61.300 -0.037 0.000 1.404 359 I CB -0.264 37.677 38.000 -0.098 0.000 1.071 359 I HN 0.085 nan 8.210 nan 0.000 0.419 360 A N 1.249 123.833 122.820 -0.392 0.000 1.845 360 A HA -0.171 4.150 4.320 0.002 0.000 0.215 360 A C 2.283 179.900 177.584 0.055 0.000 1.195 360 A CA 1.472 53.308 52.037 -0.335 0.000 0.616 360 A CB -0.929 17.922 19.000 -0.248 0.000 0.832 360 A HN 0.342 nan 8.150 nan 0.000 0.443 361 L N -2.129 119.138 121.223 0.075 0.000 2.017 361 L HA -0.167 4.174 4.340 0.002 0.000 0.208 361 L C 2.544 179.497 176.870 0.137 0.000 1.073 361 L CA 1.775 56.686 54.840 0.118 0.000 0.745 361 L CB -0.667 41.470 42.059 0.129 0.000 0.894 361 L HN 0.483 nan 8.230 nan 0.000 0.432 362 F N 1.344 121.313 119.950 0.033 0.000 2.134 362 F HA -0.259 4.269 4.527 0.003 0.000 0.299 362 F C 2.874 178.704 175.800 0.050 0.000 1.097 362 F CA 1.482 59.514 58.000 0.054 0.000 1.264 362 F CB -0.512 38.531 39.000 0.072 0.000 1.001 362 F HN 0.156 nan 8.300 nan 0.000 0.479 363 S N -0.337 115.333 115.700 -0.050 0.000 2.382 363 S HA -0.211 4.260 4.470 0.002 0.000 0.228 363 S C 2.266 176.866 174.600 0.000 0.000 1.027 363 S CA 1.350 59.488 58.200 -0.104 0.000 0.991 363 S CB -1.376 61.820 63.200 -0.006 0.000 0.823 363 S HN 0.560 nan 8.310 nan 0.000 0.469 364 S N 2.521 118.287 115.700 0.111 0.000 2.402 364 S HA 0.151 4.623 4.470 0.002 0.000 0.229 364 S C 2.082 176.608 174.600 -0.125 0.000 1.021 364 S CA 0.758 58.980 58.200 0.037 0.000 0.974 364 S CB -0.916 62.291 63.200 0.011 0.000 0.800 364 S HN 0.815 nan 8.310 nan 0.000 0.484 365 A N 1.331 124.010 122.820 -0.235 0.000 1.930 365 A HA 0.150 4.471 4.320 0.002 0.000 0.217 365 A C 2.370 179.770 177.584 -0.306 0.000 1.175 365 A CA 1.362 53.157 52.037 -0.403 0.000 0.627 365 A CB -0.972 17.587 19.000 -0.736 0.000 0.815 365 A HN 0.446 nan 8.150 nan 0.000 0.443 366 V N -0.363 119.335 119.914 -0.360 0.000 2.427 366 V HA -0.210 3.911 4.120 0.002 0.000 0.248 366 V C 2.470 178.485 176.094 -0.133 0.000 1.051 366 V CA 1.943 64.072 62.300 -0.284 0.000 1.048 366 V CB -0.605 30.980 31.823 -0.397 0.000 0.666 366 V HN 0.606 nan 8.190 nan 0.000 0.456 367 L N -0.258 120.909 121.223 -0.094 0.000 2.044 367 L HA 0.067 4.408 4.340 0.002 0.000 0.205 367 L C 1.303 178.180 176.870 0.013 0.000 1.075 367 L CA 1.742 56.569 54.840 -0.021 0.000 0.747 367 L CB -0.174 41.877 42.059 -0.013 0.000 0.903 367 L HN 0.135 nan 8.230 nan 0.000 0.435 368 I N 1.069 121.628 120.570 -0.019 0.000 2.204 368 I HA 0.133 4.304 4.170 0.002 0.000 0.291 368 I C 0.343 176.439 176.117 -0.035 0.000 1.153 368 I CA 0.337 61.638 61.300 0.003 0.000 1.546 368 I CB -1.482 36.507 38.000 -0.019 0.000 1.490 368 I HN 0.160 nan 8.210 nan 0.000 0.697 369 S N 7.114 122.809 115.700 -0.009 0.000 2.433 369 S HA 0.474 4.945 4.470 0.002 0.000 0.310 369 S C -1.300 173.303 174.600 0.006 0.000 1.097 369 S CA -1.309 56.890 58.200 -0.003 0.000 1.103 369 S CB 1.425 64.628 63.200 0.004 0.000 0.992 369 S HN 0.314 nan 8.310 nan 0.000 0.469 370 P HA 0.078 nan 4.420 nan 0.000 0.242 370 P C 0.087 177.388 177.300 0.001 0.000 1.197 370 P CA 0.460 63.561 63.100 0.002 0.000 0.765 370 P CB 0.187 31.890 31.700 0.005 0.000 0.936 371 D N -0.471 119.932 120.400 0.006 0.000 2.349 371 D HA 0.026 4.667 4.640 0.002 0.000 0.215 371 D C 0.692 176.989 176.300 -0.006 0.000 1.016 371 D CA 0.234 54.232 54.000 -0.002 0.000 0.870 371 D CB 0.140 40.943 40.800 0.005 0.000 0.917 371 D HN 0.078 nan 8.370 nan 0.000 0.524 372 R N 1.379 121.886 120.500 0.010 0.000 2.570 372 R HA 0.288 4.629 4.340 0.002 0.000 0.277 372 R C 0.314 176.621 176.300 0.012 0.000 1.039 372 R CA -0.228 55.889 56.100 0.029 0.000 1.065 372 R CB -0.008 30.326 30.300 0.056 0.000 0.964 372 R HN -0.063 nan 8.270 nan 0.000 0.428 373 A N 2.140 124.958 122.820 -0.003 0.000 2.445 373 A HA 0.225 4.546 4.320 0.002 0.000 0.242 373 A C -0.101 177.485 177.584 0.003 0.000 1.075 373 A CA 0.056 51.993 52.037 -0.166 0.000 0.777 373 A CB -0.279 18.528 19.000 -0.322 0.000 1.013 373 A HN 0.904 nan 8.150 nan 0.000 0.493 374 W N -1.064 120.230 121.300 -0.009 0.000 1.828 374 W HA -0.203 4.450 4.660 -0.012 0.000 0.253 374 W C 0.150 176.658 176.519 -0.019 0.000 1.019 374 W CA 0.078 57.415 57.345 -0.013 0.000 0.447 374 W CB -2.204 27.249 29.460 -0.013 0.000 2.033 374 W HN 0.529 nan 8.180 nan 0.000 1.268 375 L N 1.751 123.051 121.223 0.128 0.000 2.490 375 L HA -0.019 4.322 4.340 0.002 0.000 0.274 375 L C 1.783 178.681 176.870 0.046 0.000 1.201 375 L CA 0.064 54.946 54.840 0.069 0.000 0.869 375 L CB 0.190 42.264 42.059 0.026 0.000 1.123 375 L HN 0.052 nan 8.230 nan 0.000 0.484 376 L N 2.176 123.418 121.223 0.032 0.000 2.209 376 L HA 0.013 4.354 4.340 0.002 0.000 0.207 376 L C 0.680 177.549 176.870 -0.001 0.000 1.094 376 L CA 0.998 55.850 54.840 0.020 0.000 0.790 376 L CB -0.037 42.030 42.059 0.013 0.000 0.932 376 L HN 0.651 nan 8.230 nan 0.000 0.447 377 E N 0.172 120.364 120.200 -0.013 0.000 3.568 377 E HA 0.126 4.477 4.350 0.002 0.000 0.213 377 E C -1.780 174.807 176.600 -0.022 0.000 1.197 377 E CA -1.268 55.120 56.400 -0.020 0.000 1.126 377 E CB 0.884 30.565 29.700 -0.030 0.000 1.285 377 E HN 0.132 nan 8.360 nan 0.000 0.418 378 P HA -0.184 nan 4.420 nan 0.000 0.220 378 P C 1.326 178.620 177.300 -0.011 0.000 1.148 378 P CA 0.680 63.771 63.100 -0.014 0.000 0.803 378 P CB 0.427 32.118 31.700 -0.014 0.000 0.782 379 R N 0.826 121.320 120.500 -0.010 0.000 2.075 379 R HA -0.064 4.277 4.340 0.002 0.000 0.232 379 R C 2.313 178.611 176.300 -0.004 0.000 1.126 379 R CA 1.327 57.425 56.100 -0.004 0.000 0.963 379 R CB -0.631 29.668 30.300 -0.002 0.000 0.858 379 R HN 0.160 nan 8.270 nan 0.000 0.435 380 K N -0.075 120.317 120.400 -0.013 0.000 2.057 380 K HA -0.076 4.245 4.320 0.002 0.000 0.207 380 K C 1.956 178.543 176.600 -0.022 0.000 1.049 380 K CA 1.227 57.503 56.287 -0.019 0.000 0.931 380 K CB 0.076 32.556 32.500 -0.032 0.000 0.714 380 K HN -0.038 nan 8.250 nan 0.000 0.440 381 V N 1.013 120.911 119.914 -0.027 0.000 2.427 381 V HA -0.236 3.885 4.120 0.002 0.000 0.248 381 V C 2.419 178.506 176.094 -0.012 0.000 1.051 381 V CA 1.897 64.180 62.300 -0.028 0.000 1.048 381 V CB -0.436 31.370 31.823 -0.028 0.000 0.666 381 V HN 0.455 nan 8.190 nan 0.000 0.456 382 Q N 0.188 119.986 119.800 -0.003 0.000 2.084 382 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 382 Q C 2.265 178.276 176.000 0.019 0.000 0.978 382 Q CA 1.770 57.579 55.803 0.010 0.000 0.844 382 Q CB -0.062 28.684 28.738 0.012 0.000 0.898 382 Q HN 0.596 nan 8.270 nan 0.000 0.426 383 K N -0.040 120.372 120.400 0.021 0.000 2.057 383 K HA -0.175 4.146 4.320 0.002 0.000 0.207 383 K C 2.058 178.683 176.600 0.043 0.000 1.049 383 K CA 1.260 57.570 56.287 0.039 0.000 0.931 383 K CB -0.190 32.329 32.500 0.032 0.000 0.714 383 K HN 0.180 nan 8.250 nan 0.000 0.440 384 L N 1.544 122.778 121.223 0.019 0.000 2.072 384 L HA -0.152 4.189 4.340 0.002 0.000 0.205 384 L C 2.387 179.253 176.870 -0.007 0.000 1.079 384 L CA 1.680 56.527 54.840 0.013 0.000 0.752 384 L CB -0.526 41.532 42.059 -0.003 0.000 0.906 384 L HN 0.184 nan 8.230 nan 0.000 0.436 385 Q N -0.583 119.197 119.800 -0.035 0.000 2.135 385 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 385 Q C 2.113 178.074 176.000 -0.065 0.000 0.981 385 Q CA 2.000 57.737 55.803 -0.111 0.000 0.856 385 Q CB -0.059 28.622 28.738 -0.095 0.000 0.902 385 Q HN 0.648 nan 8.270 nan 0.000 0.425 386 E N 0.113 120.326 120.200 0.022 0.000 2.058 386 E HA -0.204 4.147 4.350 0.002 0.000 0.194 386 E C 1.972 178.613 176.600 0.068 0.000 0.997 386 E CA 1.259 57.668 56.400 0.014 0.000 0.801 386 E CB 0.128 29.845 29.700 0.028 0.000 0.746 386 E HN 0.273 nan 8.360 nan 0.000 0.450 387 K N 0.267 120.769 120.400 0.171 0.000 2.097 387 K HA -0.105 4.216 4.320 0.002 0.000 0.205 387 K C 2.135 178.861 176.600 0.209 0.000 1.050 387 K CA 0.940 57.391 56.287 0.272 0.000 0.938 387 K CB -0.061 32.541 32.500 0.170 0.000 0.718 387 K HN 0.144 nan 8.250 nan 0.000 0.442 388 I N -0.009 120.607 120.570 0.076 0.000 2.179 388 I HA -0.311 3.860 4.170 0.002 0.000 0.242 388 I C 2.017 178.189 176.117 0.091 0.000 1.088 388 I CA 1.572 62.884 61.300 0.021 0.000 1.357 388 I CB -0.340 37.581 38.000 -0.133 0.000 1.051 388 I HN 0.194 nan 8.210 nan 0.000 0.409 389 Y N -0.231 120.101 120.300 0.055 0.000 2.224 389 Y HA -0.259 4.292 4.550 0.002 0.000 0.289 389 Y C 2.466 178.413 175.900 0.079 0.000 1.146 389 Y CA 1.109 59.222 58.100 0.022 0.000 1.182 389 Y CB -0.253 38.150 38.460 -0.095 0.000 0.983 389 Y HN 0.025 nan 8.280 nan 0.000 0.524 390 F N -0.731 119.378 119.950 0.265 0.000 2.134 390 F HA -0.316 4.211 4.527 0.001 0.000 0.299 390 F C 2.502 178.487 175.800 0.309 0.000 1.097 390 F CA 0.564 58.708 58.000 0.239 0.000 1.264 390 F CB -0.297 38.823 39.000 0.201 0.000 1.001 390 F HN 0.045 nan 8.300 nan 0.000 0.479 391 A N -0.044 123.030 122.820 0.424 0.000 1.877 391 A HA -0.210 4.111 4.320 0.002 0.000 0.216 391 A C 1.978 179.731 177.584 0.283 0.000 1.186 391 A CA 1.525 53.743 52.037 0.301 0.000 0.620 391 A CB -1.074 18.038 19.000 0.188 0.000 0.822 391 A HN 0.358 nan 8.150 nan 0.000 0.443 392 L N -0.058 121.320 121.223 0.258 0.000 2.042 392 L HA -0.231 4.110 4.340 0.002 0.000 0.210 392 L C 2.497 179.484 176.870 0.195 0.000 1.076 392 L CA 2.727 57.703 54.840 0.226 0.000 0.749 392 L CB -0.791 41.435 42.059 0.278 0.000 0.893 392 L HN 0.616 nan 8.230 nan 0.000 0.432 393 Q N -1.714 118.203 119.800 0.195 0.000 2.124 393 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 393 Q C 2.155 178.168 176.000 0.022 0.000 0.977 393 Q CA 1.722 57.574 55.803 0.081 0.000 0.850 393 Q CB -0.134 28.636 28.738 0.054 0.000 0.901 393 Q HN 0.680 nan 8.270 nan 0.000 0.429 394 H N -1.090 118.061 119.070 0.135 0.000 2.363 394 H HA -0.057 4.500 4.556 0.001 0.000 0.301 394 H C 2.236 177.615 175.328 0.086 0.000 1.074 394 H CA 1.490 57.597 56.048 0.099 0.000 1.354 394 H CB 0.139 29.953 29.762 0.088 0.000 1.397 394 H HN 0.154 nan 8.280 nan 0.000 0.516 395 V N 1.543 121.587 119.914 0.217 0.000 2.407 395 V HA -0.221 3.900 4.120 0.002 0.000 0.248 395 V C 2.630 178.803 176.094 0.131 0.000 1.055 395 V CA 1.291 63.681 62.300 0.150 0.000 1.049 395 V CB -0.515 31.390 31.823 0.137 0.000 0.662 395 V HN 0.303 nan 8.190 nan 0.000 0.455 396 I N -0.163 120.497 120.570 0.150 0.000 2.361 396 I HA -0.309 3.862 4.170 0.002 0.000 0.251 396 I C 2.629 178.841 176.117 0.157 0.000 1.133 396 I CA 1.474 62.900 61.300 0.210 0.000 1.413 396 I CB -0.369 37.725 38.000 0.156 0.000 1.073 396 I HN 0.420 nan 8.210 nan 0.000 0.424 397 Q N 0.756 120.612 119.800 0.094 0.000 2.226 397 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 397 Q C 1.995 178.016 176.000 0.035 0.000 0.975 397 Q CA 1.156 56.994 55.803 0.059 0.000 0.866 397 Q CB -0.175 28.591 28.738 0.047 0.000 0.915 397 Q HN 0.520 nan 8.270 nan 0.000 0.440 398 K N 0.180 120.600 120.400 0.034 0.000 2.280 398 K HA -0.067 4.254 4.320 0.002 0.000 0.202 398 K C 1.131 177.702 176.600 -0.048 0.000 1.047 398 K CA 0.899 57.190 56.287 0.006 0.000 0.942 398 K CB 0.087 32.597 32.500 0.017 0.000 0.739 398 K HN 0.290 nan 8.250 nan 0.000 0.457 399 N N -0.103 118.531 118.700 -0.109 0.000 2.528 399 N HA -0.005 4.736 4.740 0.002 0.000 0.208 399 N C 0.059 175.419 175.510 -0.249 0.000 1.218 399 N CA -0.190 52.697 53.050 -0.270 0.000 1.112 399 N CB -0.540 37.614 38.487 -0.555 0.000 1.423 399 N HN 0.085 nan 8.380 nan 0.000 0.497 400 H N 2.515 121.584 119.070 -0.002 0.000 3.299 400 H HA -0.051 4.506 4.556 0.002 0.000 0.225 400 H C 0.304 175.626 175.328 -0.009 0.000 0.834 400 H CA 0.244 56.286 56.048 -0.010 0.000 1.370 400 H CB -0.270 29.480 29.762 -0.020 0.000 1.526 400 H HN 0.191 nan 8.280 nan 0.000 0.504 401 L N 3.577 124.833 121.223 0.054 0.000 2.397 401 L HA 0.011 4.352 4.340 0.002 0.000 0.271 401 L C 0.456 177.351 176.870 0.041 0.000 1.148 401 L CA 0.595 55.455 54.840 0.034 0.000 0.825 401 L CB 0.136 42.203 42.059 0.013 0.000 1.117 401 L HN 0.782 nan 8.230 nan 0.000 0.456 402 D N 1.411 121.827 120.400 0.027 0.000 3.831 402 D HA -0.231 4.410 4.640 0.002 0.000 0.276 402 D C 0.197 176.511 176.300 0.024 0.000 2.100 402 D CA 1.641 55.651 54.000 0.016 0.000 1.140 402 D CB -0.081 40.725 40.800 0.010 0.000 0.949 402 D HN 0.943 nan 8.370 nan 0.000 1.144 403 D N -1.203 119.200 120.400 0.004 0.000 5.160 403 D HA 0.042 4.683 4.640 0.002 0.000 0.254 403 D C 0.393 176.666 176.300 -0.045 0.000 1.897 403 D CA 0.372 54.364 54.000 -0.013 0.000 0.761 403 D CB -0.067 40.726 40.800 -0.013 0.000 2.837 403 D HN 0.761 nan 8.370 nan 0.000 0.420 404 E N -0.632 119.535 120.200 -0.056 0.000 4.304 404 E HA -0.193 4.158 4.350 0.002 0.000 0.400 404 E C 0.860 177.398 176.600 -0.103 0.000 0.572 404 E CA 1.254 57.613 56.400 -0.068 0.000 1.465 404 E CB -1.893 27.772 29.700 -0.059 0.000 1.881 404 E HN 0.385 nan 8.360 nan 0.000 0.353 405 T N 1.394 115.872 114.554 -0.126 0.000 2.536 405 T HA -0.243 4.108 4.350 0.002 0.000 0.263 405 T C 1.631 176.215 174.700 -0.193 0.000 1.115 405 T CA 1.723 63.701 62.100 -0.203 0.000 1.180 405 T CB -0.414 68.282 68.868 -0.285 0.000 0.864 405 T HN 0.342 nan 8.240 nan 0.000 0.419 406 L N 0.419 121.555 121.223 -0.144 0.000 2.043 406 L HA -0.210 4.131 4.340 0.002 0.000 0.212 406 L C 2.813 179.590 176.870 -0.155 0.000 1.075 406 L CA 1.888 56.648 54.840 -0.133 0.000 0.752 406 L CB -0.760 41.243 42.059 -0.093 0.000 0.891 406 L HN 0.363 nan 8.230 nan 0.000 0.432 407 A N -0.295 122.445 122.820 -0.133 0.000 1.902 407 A HA -0.230 4.091 4.320 0.002 0.000 0.217 407 A C 2.217 179.735 177.584 -0.109 0.000 1.181 407 A CA 1.661 53.627 52.037 -0.119 0.000 0.623 407 A CB -0.336 18.609 19.000 -0.092 0.000 0.818 407 A HN 0.406 nan 8.150 nan 0.000 0.443 408 K N -0.432 119.895 120.400 -0.122 0.000 2.148 408 K HA 0.025 4.346 4.320 0.002 0.000 0.204 408 K C 1.809 178.323 176.600 -0.143 0.000 1.050 408 K CA 1.002 57.219 56.287 -0.117 0.000 0.942 408 K CB -0.299 32.122 32.500 -0.131 0.000 0.724 408 K HN 0.463 nan 8.250 nan 0.000 0.446 409 L N 0.647 121.733 121.223 -0.228 0.000 2.023 409 L HA -0.149 4.192 4.340 0.002 0.000 0.205 409 L C 2.343 179.159 176.870 -0.089 0.000 1.073 409 L CA 1.130 55.737 54.840 -0.388 0.000 0.745 409 L CB -0.362 41.280 42.059 -0.696 0.000 0.900 409 L HN 0.131 nan 8.230 nan 0.000 0.435 410 I N 0.157 120.717 120.570 -0.017 0.000 2.264 410 I HA -0.289 3.882 4.170 0.002 0.000 0.248 410 I C 2.614 178.775 176.117 0.074 0.000 1.111 410 I CA 1.157 62.504 61.300 0.078 0.000 1.382 410 I CB -0.364 37.568 38.000 -0.114 0.000 1.060 410 I HN 0.214 nan 8.210 nan 0.000 0.418 411 A N 0.224 123.055 122.820 0.018 0.000 2.172 411 A HA -0.150 4.171 4.320 0.002 0.000 0.216 411 A C 2.141 179.766 177.584 0.069 0.000 1.154 411 A CA 1.185 53.237 52.037 0.025 0.000 0.701 411 A CB -0.355 18.641 19.000 -0.006 0.000 0.789 411 A HN 0.363 nan 8.150 nan 0.000 0.465 412 K N -0.354 120.119 120.400 0.122 0.000 2.400 412 K HA 0.154 4.475 4.320 0.002 0.000 0.194 412 K C 1.297 178.018 176.600 0.202 0.000 1.033 412 K CA 0.013 56.420 56.287 0.199 0.000 1.021 412 K CB -0.000 32.680 32.500 0.301 0.000 0.808 412 K HN 0.342 nan 8.250 nan 0.000 0.505 413 I N 2.586 123.277 120.570 0.203 0.000 2.145 413 I HA -0.235 3.936 4.170 0.002 0.000 0.244 413 I C -0.667 175.479 176.117 0.049 0.000 1.075 413 I CA 1.798 63.180 61.300 0.136 0.000 1.332 413 I CB -2.049 36.031 38.000 0.133 0.000 1.033 413 I HN 0.084 nan 8.210 nan 0.000 0.410 414 P HA -0.103 nan 4.420 nan 0.000 0.217 414 P C 1.625 178.923 177.300 -0.004 0.000 1.151 414 P CA 1.530 64.640 63.100 0.017 0.000 0.828 414 P CB -0.230 31.484 31.700 0.023 0.000 0.788 415 T N 0.663 115.220 114.554 0.005 0.000 2.777 415 T HA -0.066 4.285 4.350 0.002 0.000 0.266 415 T C 2.020 176.632 174.700 -0.147 0.000 1.040 415 T CA 0.997 63.085 62.100 -0.020 0.000 1.141 415 T CB -0.750 68.156 68.868 0.064 0.000 0.868 415 T HN 0.057 nan 8.240 nan 0.000 0.444 416 I N 1.282 121.711 120.570 -0.235 0.000 2.127 416 I HA -0.217 3.954 4.170 0.002 0.000 0.241 416 I C 2.722 178.706 176.117 -0.221 0.000 1.075 416 I CA 1.287 62.342 61.300 -0.407 0.000 1.334 416 I CB -0.690 37.115 38.000 -0.324 0.000 1.040 416 I HN 0.242 nan 8.210 nan 0.000 0.405 417 T N 0.644 115.129 114.554 -0.115 0.000 2.788 417 T HA -0.134 4.217 4.350 0.002 0.000 0.268 417 T C 2.020 176.694 174.700 -0.043 0.000 1.044 417 T CA 1.294 63.359 62.100 -0.059 0.000 1.139 417 T CB -0.312 68.542 68.868 -0.022 0.000 0.867 417 T HN 0.484 nan 8.240 nan 0.000 0.454 418 A N 1.051 123.843 122.820 -0.046 0.000 1.877 418 A HA -0.064 4.257 4.320 0.002 0.000 0.216 418 A C 2.584 180.151 177.584 -0.028 0.000 1.186 418 A CA 1.427 53.450 52.037 -0.024 0.000 0.620 418 A CB -1.044 17.946 19.000 -0.016 0.000 0.822 418 A HN 0.356 nan 8.150 nan 0.000 0.443 419 V N -0.818 119.054 119.914 -0.070 0.000 2.295 419 V HA -0.321 3.800 4.120 0.002 0.000 0.246 419 V C 2.641 178.712 176.094 -0.039 0.000 1.049 419 V CA 2.102 64.364 62.300 -0.065 0.000 1.024 419 V CB -1.056 30.685 31.823 -0.137 0.000 0.648 419 V HN 0.713 nan 8.190 nan 0.000 0.447 420 C N 0.255 119.518 119.300 -0.061 0.000 2.435 420 C HA -0.086 4.375 4.460 0.002 0.000 0.279 420 C C 2.644 177.666 174.990 0.054 0.000 1.321 420 C CA 0.712 59.714 59.018 -0.027 0.000 1.752 420 C CB -1.457 26.256 27.740 -0.044 0.000 1.959 420 C HN 0.618 nan 8.230 nan 0.000 0.500 421 N N 0.992 119.716 118.700 0.040 0.000 2.188 421 N HA -0.064 4.677 4.740 0.002 0.000 0.184 421 N C 1.513 177.056 175.510 0.055 0.000 1.018 421 N CA 0.772 53.856 53.050 0.057 0.000 0.858 421 N CB -0.541 37.971 38.487 0.041 0.000 0.989 421 N HN 0.362 nan 8.380 nan 0.000 0.426 422 L N 1.352 122.603 121.223 0.048 0.000 2.083 422 L HA -0.140 4.201 4.340 0.002 0.000 0.209 422 L C 2.310 179.222 176.870 0.070 0.000 1.083 422 L CA 1.703 56.573 54.840 0.050 0.000 0.752 422 L CB -0.923 41.161 42.059 0.042 0.000 0.899 422 L HN 0.356 nan 8.230 nan 0.000 0.433 423 H N -0.843 118.219 119.070 -0.014 0.000 2.319 423 H HA -0.128 4.428 4.556 0.001 0.000 0.299 423 H C 1.886 177.218 175.328 0.006 0.000 1.092 423 H CA 1.736 57.777 56.048 -0.012 0.000 1.302 423 H CB -0.233 29.450 29.762 -0.133 0.000 1.373 423 H HN 0.432 nan 8.280 nan 0.000 0.497 424 G N 0.451 109.202 108.800 -0.082 0.000 2.418 424 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 424 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 424 G C 1.689 176.550 174.900 -0.065 0.000 1.158 424 G CA 0.777 45.821 45.100 -0.092 0.000 0.771 424 G HN 0.524 nan 8.290 nan 0.000 0.545 425 E N 0.310 120.501 120.200 -0.014 0.000 2.038 425 E HA -0.131 4.220 4.350 0.002 0.000 0.195 425 E C 2.613 179.209 176.600 -0.007 0.000 1.000 425 E CA 0.997 57.399 56.400 0.003 0.000 0.803 425 E CB -0.026 29.687 29.700 0.023 0.000 0.750 425 E HN 0.139 nan 8.360 nan 0.000 0.448 426 K N 0.664 121.069 120.400 0.008 0.000 2.103 426 K HA -0.156 4.165 4.320 0.002 0.000 0.207 426 K C 2.199 178.743 176.600 -0.094 0.000 1.048 426 K CA 0.652 56.965 56.287 0.043 0.000 0.930 426 K CB -0.518 32.110 32.500 0.214 0.000 0.716 426 K HN 0.125 nan 8.250 nan 0.000 0.444 427 L N 1.872 122.987 121.223 -0.180 0.000 2.056 427 L HA -0.153 4.188 4.340 0.002 0.000 0.207 427 L C 2.015 178.846 176.870 -0.064 0.000 1.078 427 L CA 1.731 56.429 54.840 -0.238 0.000 0.749 427 L CB -0.563 41.380 42.059 -0.193 0.000 0.901 427 L HN 0.072 nan 8.230 nan 0.000 0.433 428 Q N -0.506 119.272 119.800 -0.038 0.000 2.124 428 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 428 Q C 2.353 178.338 176.000 -0.025 0.000 0.977 428 Q CA 1.810 57.607 55.803 -0.010 0.000 0.850 428 Q CB -0.903 27.834 28.738 -0.002 0.000 0.901 428 Q HN 0.495 nan 8.270 nan 0.000 0.429 429 V N 0.395 120.293 119.914 -0.027 0.000 2.488 429 V HA -0.154 3.967 4.120 0.002 0.000 0.246 429 V C 1.954 178.013 176.094 -0.059 0.000 1.046 429 V CA 1.138 63.418 62.300 -0.034 0.000 1.053 429 V CB -0.681 31.138 31.823 -0.006 0.000 0.679 429 V HN 0.157 nan 8.190 nan 0.000 0.458 430 F N 1.582 121.391 119.950 -0.235 0.000 2.134 430 F HA -0.192 4.336 4.527 0.001 0.000 0.299 430 F C 2.468 178.164 175.800 -0.174 0.000 1.097 430 F CA 2.245 60.066 58.000 -0.298 0.000 1.264 430 F CB -0.231 38.326 39.000 -0.737 0.000 1.001 430 F HN -0.006 nan 8.300 nan 0.000 0.479 431 K N 0.127 120.470 120.400 -0.095 0.000 2.103 431 K HA -0.240 4.081 4.320 0.002 0.000 0.207 431 K C 2.049 178.530 176.600 -0.199 0.000 1.048 431 K CA 1.797 58.002 56.287 -0.135 0.000 0.930 431 K CB -0.245 32.235 32.500 -0.033 0.000 0.716 431 K HN 0.458 nan 8.250 nan 0.000 0.444 432 Q N -0.161 119.536 119.800 -0.172 0.000 2.061 432 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 432 Q C 2.206 178.050 176.000 -0.260 0.000 0.984 432 Q CA 1.992 57.693 55.803 -0.170 0.000 0.846 432 Q CB -0.012 28.650 28.738 -0.126 0.000 0.902 432 Q HN 0.249 nan 8.270 nan 0.000 0.421 433 S N -0.527 114.954 115.700 -0.365 0.000 2.406 433 S HA -0.061 4.410 4.470 0.002 0.000 0.228 433 S C -0.009 174.022 174.600 -0.949 0.000 1.020 433 S CA 0.778 58.621 58.200 -0.597 0.000 0.965 433 S CB 0.056 62.899 63.200 -0.594 0.000 0.798 433 S HN 0.395 nan 8.310 nan 0.000 0.488 434 H N -0.342 118.383 119.070 -0.574 0.000 2.429 434 H HA 0.254 4.811 4.556 0.002 0.000 0.231 434 H C -2.038 173.041 175.328 -0.416 0.000 1.416 434 H CA -1.523 54.203 56.048 -0.536 0.000 1.443 434 H CB 0.804 30.080 29.762 -0.810 0.000 1.591 434 H HN 0.137 nan 8.280 nan 0.000 0.507 435 P HA -0.186 nan 4.420 nan 0.000 0.216 435 P C 1.135 178.367 177.300 -0.113 0.000 1.153 435 P CA 1.271 64.282 63.100 -0.148 0.000 0.848 435 P CB 0.723 32.351 31.700 -0.119 0.000 0.787 436 D N -0.517 119.831 120.400 -0.088 0.000 2.178 436 D HA -0.139 4.502 4.640 0.002 0.000 0.201 436 D C 1.833 178.100 176.300 -0.055 0.000 0.980 436 D CA 0.816 54.784 54.000 -0.053 0.000 0.842 436 D CB -0.518 40.264 40.800 -0.030 0.000 0.948 436 D HN -0.025 nan 8.370 nan 0.000 0.472 437 I N -0.281 120.243 120.570 -0.076 0.000 2.202 437 I HA -0.196 3.975 4.170 0.002 0.000 0.242 437 I C 2.435 178.377 176.117 -0.292 0.000 1.091 437 I CA 0.674 61.921 61.300 -0.088 0.000 1.368 437 I CB -0.584 37.408 38.000 -0.013 0.000 1.058 437 I HN -0.015 nan 8.210 nan 0.000 0.410 438 V N 0.953 120.603 119.914 -0.441 0.000 2.295 438 V HA -0.240 3.881 4.120 0.002 0.000 0.246 438 V C 2.085 178.099 176.094 -0.133 0.000 1.049 438 V CA 1.859 63.813 62.300 -0.576 0.000 1.024 438 V CB -0.790 30.859 31.823 -0.289 0.000 0.648 438 V HN 0.441 nan 8.190 nan 0.000 0.447 439 N N 0.144 118.805 118.700 -0.065 0.000 2.459 439 N HA -0.078 4.663 4.740 0.002 0.000 0.181 439 N C 1.719 177.252 175.510 0.037 0.000 1.046 439 N CA 1.676 54.732 53.050 0.010 0.000 0.904 439 N CB 0.053 38.538 38.487 -0.003 0.000 0.964 439 N HN 0.728 nan 8.380 nan 0.000 0.444 440 T N -3.820 110.753 114.554 0.031 0.000 3.087 440 T HA 0.332 4.683 4.350 0.002 0.000 0.283 440 T C 1.233 175.986 174.700 0.089 0.000 0.956 440 T CA -0.207 61.926 62.100 0.055 0.000 0.894 440 T CB -0.012 68.877 68.868 0.035 0.000 1.160 440 T HN -0.024 nan 8.240 nan 0.000 0.532 441 L N -0.770 120.527 121.223 0.123 0.000 2.803 441 L HA 0.546 4.887 4.340 0.002 0.000 0.246 441 L C -0.097 176.981 176.870 0.346 0.000 1.100 441 L CA -0.305 54.652 54.840 0.195 0.000 0.919 441 L CB 0.362 42.536 42.059 0.192 0.000 1.285 441 L HN 0.152 nan 8.230 nan 0.000 0.522 442 F N 1.845 121.847 119.950 0.087 0.000 2.418 442 F HA 0.292 4.820 4.527 0.001 0.000 0.341 442 F C -1.721 174.131 175.800 0.087 0.000 1.120 442 F CA -3.430 54.606 58.000 0.061 0.000 1.232 442 F CB -0.332 38.739 39.000 0.118 0.000 1.175 442 F HN -0.289 nan 8.300 nan 0.000 0.569 443 P HA 0.032 nan 4.420 nan 0.000 0.262 443 P C -2.038 175.402 177.300 0.234 0.000 1.182 443 P CA -0.563 62.635 63.100 0.163 0.000 0.761 443 P CB 0.222 31.989 31.700 0.112 0.000 0.795 444 P HA -0.205 nan 4.420 nan 0.000 0.217 444 P C 1.341 178.728 177.300 0.145 0.000 1.151 444 P CA 0.920 64.109 63.100 0.148 0.000 0.849 444 P CB -0.081 31.675 31.700 0.093 0.000 0.787 445 L N -1.933 119.371 121.223 0.134 0.000 2.093 445 L HA -0.142 4.199 4.340 0.002 0.000 0.208 445 L C 2.315 179.262 176.870 0.129 0.000 1.085 445 L CA 1.670 56.567 54.840 0.094 0.000 0.755 445 L CB -1.441 40.662 42.059 0.073 0.000 0.904 445 L HN -0.077 nan 8.230 nan 0.000 0.435 446 Y N 0.497 120.871 120.300 0.122 0.000 2.181 446 Y HA -0.281 4.271 4.550 0.003 0.000 0.288 446 Y C 2.693 178.761 175.900 0.279 0.000 1.146 446 Y CA 2.408 60.659 58.100 0.252 0.000 1.164 446 Y CB -0.131 38.495 38.460 0.276 0.000 0.982 446 Y HN 0.274 nan 8.280 nan 0.000 0.515 447 K N 0.440 121.113 120.400 0.454 0.000 2.057 447 K HA -0.261 4.060 4.320 0.002 0.000 0.206 447 K C 2.214 178.883 176.600 0.114 0.000 1.050 447 K CA 1.791 58.274 56.287 0.327 0.000 0.935 447 K CB -0.328 32.340 32.500 0.281 0.000 0.715 447 K HN 0.520 nan 8.250 nan 0.000 0.439 448 E N 0.599 120.829 120.200 0.050 0.000 2.085 448 E HA -0.201 4.150 4.350 0.002 0.000 0.194 448 E C 2.038 178.550 176.600 -0.147 0.000 0.994 448 E CA 1.239 57.618 56.400 -0.035 0.000 0.801 448 E CB -0.036 29.645 29.700 -0.031 0.000 0.743 448 E HN 0.360 nan 8.360 nan 0.000 0.453 449 L N -0.820 120.217 121.223 -0.310 0.000 2.072 449 L HA -0.056 4.285 4.340 0.002 0.000 0.205 449 L C 1.793 178.205 176.870 -0.764 0.000 1.079 449 L CA 0.917 55.362 54.840 -0.658 0.000 0.752 449 L CB -0.128 41.260 42.059 -1.118 0.000 0.906 449 L HN 0.176 nan 8.230 nan 0.000 0.436 450 F N -2.030 117.863 119.950 -0.095 0.000 2.724 450 F HA 0.190 4.720 4.527 0.003 0.000 0.306 450 F C 1.142 176.926 175.800 -0.026 0.000 1.100 450 F CA -0.514 57.434 58.000 -0.086 0.000 1.255 450 F CB 0.202 39.081 39.000 -0.201 0.000 1.072 450 F HN -0.022 nan 8.300 nan 0.000 0.589 451 N N 0.000 118.776 118.700 0.127 0.000 1.763 451 N HA 0.000 4.741 4.740 0.002 0.000 0.220 451 N CA 0.000 53.114 53.050 0.107 0.000 0.885 451 N CB 0.000 38.567 38.487 0.134 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667