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 3d36_1_B DATA FIRST_RESID 191 DATA SEQUENCE GPHMVIRAEK XXXXXHLAAS ISHEIRNPLT AARGFIQLIE EQPLAADKRR DATA SEQUENCE QYARIAIEEL DRAEAIITDY LTFAKPAPET PEKLNVKLEI ERVIDILRPL DATA SEQUENCE ANMSCVDIQA TLAPFSVIGE REKFRQCLLN VMKNAIEAMP NGGTLQVYVS DATA SEQUENCE IDNGRVLIRI ADTGVGMTKE QLERLGEPYF TTKGVKGTGL GMMVVYRIIE DATA SEQUENCE SMNGTIRIES EIHKGTTVSI YLPLAS 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 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 191 G C 0.000 174.925 174.900 0.042 0.000 0.946 191 G CA 0.000 45.135 45.100 0.057 0.000 0.502 192 P HA 0.031 nan 4.420 nan 0.000 0.233 192 P C 0.567 177.744 177.300 -0.204 0.000 1.167 192 P CA 0.959 63.997 63.100 -0.102 0.000 0.770 192 P CB 0.057 31.660 31.700 -0.161 0.000 0.837 193 H N -1.900 117.177 119.070 0.012 0.000 2.551 193 H HA 0.224 4.781 4.556 0.000 0.000 0.271 193 H C 1.058 176.387 175.328 0.001 0.000 0.984 193 H CA -0.236 55.816 56.048 0.006 0.000 1.164 193 H CB 0.165 29.929 29.762 0.003 0.000 1.437 193 H HN 0.143 nan 8.280 nan 0.000 0.550 194 M N 2.628 122.278 119.600 0.084 0.000 2.284 194 M HA 0.006 4.486 4.480 0.000 0.000 0.351 194 M C -0.046 176.277 176.300 0.039 0.000 1.443 194 M CA 0.494 55.827 55.300 0.055 0.000 1.031 194 M CB 0.308 32.931 32.600 0.039 0.000 1.893 194 M HN -0.025 nan 8.290 nan 0.000 0.456 195 V N 3.686 123.623 119.914 0.039 0.000 2.914 195 V HA 0.763 4.883 4.120 0.000 0.000 0.314 195 V C -0.869 175.246 176.094 0.035 0.000 1.084 195 V CA -1.032 61.287 62.300 0.032 0.000 0.963 195 V CB 2.286 34.128 31.823 0.031 0.000 1.025 195 V HN 0.745 nan 8.190 nan 0.000 0.432 196 I N 2.432 123.021 120.570 0.032 0.000 2.689 196 I HA 0.686 4.857 4.170 0.000 0.000 0.299 196 I C -0.222 175.921 176.117 0.043 0.000 1.059 196 I CA -0.629 60.695 61.300 0.041 0.000 1.055 196 I CB 2.279 40.302 38.000 0.038 0.000 1.243 196 I HN 0.814 nan 8.210 nan 0.000 0.425 197 R N 4.246 124.783 120.500 0.061 0.000 2.337 197 R HA 0.814 5.154 4.340 0.000 0.000 0.319 197 R C -0.818 175.535 176.300 0.088 0.000 0.954 197 R CA -0.428 55.714 56.100 0.071 0.000 0.840 197 R CB 1.258 31.615 30.300 0.095 0.000 1.164 197 R HN 0.785 nan 8.270 nan 0.000 0.472 198 A N 3.562 126.424 122.820 0.069 0.000 2.351 198 A HA 0.198 4.518 4.320 0.000 0.000 0.257 198 A C -0.364 177.275 177.584 0.092 0.000 1.087 198 A CA -0.418 51.660 52.037 0.067 0.000 0.798 198 A CB 0.246 19.270 19.000 0.040 0.000 1.033 198 A HN 0.845 nan 8.150 nan 0.000 0.488 199 E N 1.518 121.769 120.200 0.085 0.000 2.529 199 E HA 0.120 4.470 4.350 0.000 0.000 0.259 199 E C -0.264 176.385 176.600 0.082 0.000 0.966 199 E CA 0.741 57.197 56.400 0.093 0.000 0.937 199 E CB 0.079 29.803 29.700 0.040 0.000 0.923 199 E HN 0.580 nan 8.360 nan 0.000 0.468 207 L N 1.197 122.527 121.223 0.177 0.000 1.545 207 L HA 0.003 4.343 4.340 0.000 0.000 0.629 207 L C -0.541 176.442 176.870 0.189 0.000 1.008 207 L CA 0.302 55.236 54.840 0.157 0.000 1.322 207 L CB -0.986 41.163 42.059 0.149 0.000 2.157 207 L HN 0.800 nan 8.230 nan 0.000 1.048 208 A N 2.258 125.169 122.820 0.150 0.000 2.354 208 A HA 0.980 5.300 4.320 0.000 0.000 0.321 208 A C 0.403 178.128 177.584 0.234 0.000 1.125 208 A CA 0.117 52.269 52.037 0.193 0.000 0.799 208 A CB 1.599 20.619 19.000 0.033 0.000 1.293 208 A HN 1.235 nan 8.150 nan 0.000 0.452 209 A N 0.969 124.004 122.820 0.359 0.000 2.466 209 A HA 0.513 4.833 4.320 0.000 0.000 0.238 209 A C 1.036 178.760 177.584 0.234 0.000 1.074 209 A CA 0.434 52.672 52.037 0.335 0.000 0.774 209 A CB -0.413 18.877 19.000 0.483 0.000 1.015 209 A HN 2.123 nan 8.150 nan 0.000 0.498 210 S N 1.097 116.909 115.700 0.187 0.000 2.569 210 S HA 0.159 4.630 4.470 0.000 0.000 0.274 210 S C 1.117 175.816 174.600 0.166 0.000 1.353 210 S CA 0.223 58.496 58.200 0.122 0.000 1.023 210 S CB -0.015 63.238 63.200 0.089 0.000 0.876 210 S HN 0.491 nan 8.310 nan 0.000 0.540 211 I N 1.808 122.438 120.570 0.100 0.000 2.208 211 I HA -0.218 3.952 4.170 0.000 0.000 0.245 211 I C 2.919 179.139 176.117 0.171 0.000 1.097 211 I CA 1.666 63.064 61.300 0.165 0.000 1.363 211 I CB -0.806 37.247 38.000 0.088 0.000 1.051 211 I HN 0.934 nan 8.210 nan 0.000 0.413 212 S N -0.254 115.525 115.700 0.133 0.000 2.368 212 S HA -0.296 4.174 4.470 0.000 0.000 0.225 212 S C 2.112 176.806 174.600 0.157 0.000 1.030 212 S CA 1.309 59.582 58.200 0.121 0.000 0.999 212 S CB -0.914 62.344 63.200 0.096 0.000 0.844 212 S HN 0.541 nan 8.310 nan 0.000 0.459 213 H N 0.894 120.010 119.070 0.076 0.000 2.321 213 H HA -0.070 4.486 4.556 0.000 0.000 0.300 213 H C 2.315 177.699 175.328 0.093 0.000 1.087 213 H CA 1.901 57.994 56.048 0.075 0.000 1.319 213 H CB -0.141 29.666 29.762 0.075 0.000 1.379 213 H HN 0.507 nan 8.280 nan 0.000 0.501 214 E N 0.608 120.862 120.200 0.089 0.000 2.110 214 E HA -0.097 4.254 4.350 0.000 0.000 0.193 214 E C 2.284 178.895 176.600 0.017 0.000 0.988 214 E CA 1.143 57.576 56.400 0.054 0.000 0.804 214 E CB -0.095 29.732 29.700 0.212 0.000 0.745 214 E HN 0.574 nan 8.360 nan 0.000 0.458 215 I N -0.613 119.988 120.570 0.052 0.000 2.480 215 I HA -0.085 4.085 4.170 0.000 0.000 0.251 215 I C 2.344 178.467 176.117 0.011 0.000 1.124 215 I CA 0.470 61.788 61.300 0.030 0.000 1.444 215 I CB -0.148 37.883 38.000 0.052 0.000 1.098 215 I HN -0.026 nan 8.210 nan 0.000 0.428 216 R N 0.824 121.335 120.500 0.019 0.000 2.096 216 R HA -0.126 4.214 4.340 0.000 0.000 0.235 216 R C 2.107 178.399 176.300 -0.012 0.000 1.127 216 R CA 1.225 57.336 56.100 0.018 0.000 0.968 216 R CB -0.304 30.028 30.300 0.054 0.000 0.861 216 R HN 0.351 nan 8.270 nan 0.000 0.440 217 N N 0.307 118.965 118.700 -0.071 0.000 2.018 217 N HA -0.144 4.597 4.740 0.000 0.000 0.196 217 N C -1.141 174.350 175.510 -0.033 0.000 1.043 217 N CA 1.592 54.591 53.050 -0.084 0.000 0.856 217 N CB -1.373 37.010 38.487 -0.174 0.000 1.042 217 N HN 0.198 nan 8.380 nan 0.000 0.423 218 P HA -0.058 nan 4.420 nan 0.000 0.217 218 P C 1.553 178.863 177.300 0.016 0.000 1.151 218 P CA 0.788 63.887 63.100 -0.000 0.000 0.828 218 P CB 0.107 31.802 31.700 -0.009 0.000 0.788 219 L N -0.030 121.199 121.223 0.010 0.000 2.046 219 L HA -0.107 4.234 4.340 0.000 0.000 0.208 219 L C 2.564 179.446 176.870 0.021 0.000 1.077 219 L CA 2.071 56.921 54.840 0.017 0.000 0.747 219 L CB -1.960 40.108 42.059 0.015 0.000 0.896 219 L HN -0.014 nan 8.230 nan 0.000 0.432 220 T N -0.631 113.930 114.554 0.013 0.000 2.684 220 T HA -0.214 4.137 4.350 0.000 0.000 0.267 220 T C 1.929 176.630 174.700 0.002 0.000 1.036 220 T CA 1.393 63.495 62.100 0.003 0.000 1.148 220 T CB -0.387 68.480 68.868 -0.002 0.000 0.863 220 T HN 0.441 nan 8.240 nan 0.000 0.436 221 A N 1.447 124.283 122.820 0.027 0.000 1.877 221 A HA 0.151 4.471 4.320 0.000 0.000 0.216 221 A C 2.667 180.360 177.584 0.182 0.000 1.186 221 A CA 1.891 53.975 52.037 0.079 0.000 0.620 221 A CB -1.188 17.892 19.000 0.133 0.000 0.822 221 A HN 0.506 nan 8.150 nan 0.000 0.443 222 A N -0.441 122.463 122.820 0.140 0.000 1.883 222 A HA -0.207 4.113 4.320 0.000 0.000 0.217 222 A C 2.298 179.952 177.584 0.116 0.000 1.186 222 A CA 1.817 53.938 52.037 0.140 0.000 0.624 222 A CB -0.550 18.492 19.000 0.070 0.000 0.822 222 A HN 0.530 nan 8.150 nan 0.000 0.444 223 R N -0.682 119.853 120.500 0.058 0.000 2.081 223 R HA -0.121 4.219 4.340 0.000 0.000 0.235 223 R C 2.329 178.630 176.300 0.002 0.000 1.131 223 R CA 1.541 57.658 56.100 0.029 0.000 0.960 223 R CB -0.733 29.573 30.300 0.010 0.000 0.856 223 R HN 0.490 nan 8.270 nan 0.000 0.436 224 G N 0.093 108.865 108.800 -0.047 0.000 2.446 224 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 224 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 224 G C 1.293 176.051 174.900 -0.237 0.000 1.168 224 G CA 0.723 45.720 45.100 -0.171 0.000 0.771 224 G HN 0.305 nan 8.290 nan 0.000 0.551 225 F N 0.437 120.320 119.950 -0.112 0.000 2.186 225 F HA 0.025 4.553 4.527 0.000 0.000 0.299 225 F C 2.553 178.328 175.800 -0.042 0.000 1.090 225 F CA 0.388 58.295 58.000 -0.155 0.000 1.307 225 F CB 0.067 39.000 39.000 -0.111 0.000 1.019 225 F HN 0.027 nan 8.300 nan 0.000 0.489 226 I N -0.254 120.416 120.570 0.165 0.000 2.439 226 I HA -0.217 3.953 4.170 0.000 0.000 0.251 226 I C 2.307 178.470 176.117 0.076 0.000 1.139 226 I CA 1.075 62.449 61.300 0.122 0.000 1.438 226 I CB -1.464 36.589 38.000 0.088 0.000 1.085 226 I HN 0.173 nan 8.210 nan 0.000 0.427 227 Q N 1.426 121.244 119.800 0.030 0.000 2.135 227 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 227 Q C 2.213 178.220 176.000 0.012 0.000 0.981 227 Q CA 1.619 57.425 55.803 0.005 0.000 0.856 227 Q CB -0.397 28.321 28.738 -0.032 0.000 0.902 227 Q HN 0.514 nan 8.270 nan 0.000 0.425 228 L N -0.548 120.678 121.223 0.005 0.000 2.046 228 L HA -0.163 4.177 4.340 0.000 0.000 0.208 228 L C 2.292 179.248 176.870 0.143 0.000 1.077 228 L CA 1.087 55.956 54.840 0.049 0.000 0.747 228 L CB -0.452 41.599 42.059 -0.014 0.000 0.896 228 L HN 0.280 nan 8.230 nan 0.000 0.432 229 I N -0.769 119.908 120.570 0.177 0.000 2.315 229 I HA -0.219 3.952 4.170 0.000 0.000 0.248 229 I C 2.731 178.899 176.117 0.085 0.000 1.117 229 I CA 0.977 62.367 61.300 0.149 0.000 1.404 229 I CB -0.313 37.777 38.000 0.151 0.000 1.071 229 I HN 0.315 nan 8.210 nan 0.000 0.419 230 E N 1.696 121.935 120.200 0.066 0.000 2.046 230 E HA -0.240 4.110 4.350 0.000 0.000 0.190 230 E C 1.968 178.588 176.600 0.034 0.000 0.982 230 E CA 1.600 58.025 56.400 0.042 0.000 0.800 230 E CB 0.015 29.735 29.700 0.033 0.000 0.756 230 E HN 0.676 nan 8.360 nan 0.000 0.449 231 E N 0.609 120.828 120.200 0.032 0.000 2.204 231 E HA -0.160 4.190 4.350 0.000 0.000 0.194 231 E C 0.784 177.398 176.600 0.024 0.000 0.989 231 E CA 0.442 56.855 56.400 0.022 0.000 0.824 231 E CB -0.101 29.607 29.700 0.013 0.000 0.756 231 E HN 0.268 nan 8.360 nan 0.000 0.477 232 Q N -0.184 119.636 119.800 0.034 0.000 2.522 232 Q HA 0.470 4.810 4.340 0.000 0.000 0.285 232 Q C -3.098 172.923 176.000 0.036 0.000 0.982 232 Q CA -2.512 53.309 55.803 0.031 0.000 0.805 232 Q CB 1.454 30.210 28.738 0.030 0.000 1.457 232 Q HN -0.227 nan 8.270 nan 0.000 0.394 233 P HA 0.185 nan 4.420 nan 0.000 0.271 233 P C -1.006 176.308 177.300 0.023 0.000 1.233 233 P CA 0.194 63.307 63.100 0.022 0.000 0.764 233 P CB 0.361 32.069 31.700 0.014 0.000 0.825 234 L N 1.991 123.227 121.223 0.022 0.000 2.334 234 L HA 0.706 5.046 4.340 0.000 0.000 0.270 234 L C 0.818 177.677 176.870 -0.019 0.000 1.018 234 L CA -1.384 53.461 54.840 0.008 0.000 0.811 234 L CB 1.387 43.456 42.059 0.016 0.000 1.271 234 L HN 0.298 nan 8.230 nan 0.000 0.443 235 A N 0.798 123.597 122.820 -0.036 0.000 2.406 235 A HA 0.444 4.764 4.320 0.000 0.000 0.243 235 A C 1.159 178.704 177.584 -0.065 0.000 1.082 235 A CA 0.479 52.490 52.037 -0.043 0.000 0.786 235 A CB 0.435 19.410 19.000 -0.043 0.000 1.029 235 A HN 0.948 nan 8.150 nan 0.000 0.495 236 A N 0.724 123.512 122.820 -0.053 0.000 1.933 236 A HA -0.167 4.154 4.320 0.000 0.000 0.218 236 A C 1.669 179.204 177.584 -0.081 0.000 1.175 236 A CA 2.050 54.053 52.037 -0.056 0.000 0.628 236 A CB -0.691 18.286 19.000 -0.039 0.000 0.814 236 A HN 0.940 nan 8.150 nan 0.000 0.444 237 D N -0.134 120.213 120.400 -0.088 0.000 2.117 237 D HA -0.184 4.456 4.640 0.000 0.000 0.197 237 D C 1.503 177.696 176.300 -0.179 0.000 0.987 237 D CA 1.335 55.272 54.000 -0.104 0.000 0.829 237 D CB -0.408 40.344 40.800 -0.080 0.000 0.961 237 D HN 0.248 nan 8.370 nan 0.000 0.460 238 K N 0.660 120.909 120.400 -0.252 0.000 2.062 238 K HA 0.024 4.344 4.320 0.000 0.000 0.205 238 K C 2.449 178.678 176.600 -0.617 0.000 1.051 238 K CA 0.492 56.458 56.287 -0.536 0.000 0.941 238 K CB -0.262 31.919 32.500 -0.532 0.000 0.719 238 K HN 0.263 nan 8.250 nan 0.000 0.440 239 R N 0.548 120.874 120.500 -0.290 0.000 2.083 239 R HA -0.130 4.210 4.340 0.000 0.000 0.237 239 R C 2.509 178.759 176.300 -0.083 0.000 1.137 239 R CA 1.554 57.580 56.100 -0.123 0.000 0.951 239 R CB -0.344 29.927 30.300 -0.048 0.000 0.851 239 R HN 0.167 nan 8.270 nan 0.000 0.434 240 R N 1.202 121.642 120.500 -0.100 0.000 2.073 240 R HA -0.207 4.134 4.340 0.000 0.000 0.234 240 R C 2.394 178.651 176.300 -0.071 0.000 1.134 240 R CA 1.953 58.012 56.100 -0.068 0.000 0.952 240 R CB -0.162 30.098 30.300 -0.066 0.000 0.850 240 R HN 0.274 nan 8.270 nan 0.000 0.433 241 Q N -0.581 119.149 119.800 -0.116 0.000 2.046 241 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 241 Q C 1.777 177.774 176.000 -0.005 0.000 0.975 241 Q CA 1.760 57.514 55.803 -0.081 0.000 0.836 241 Q CB -0.224 28.456 28.738 -0.097 0.000 0.896 241 Q HN 0.611 nan 8.270 nan 0.000 0.428 242 Y N -0.337 119.915 120.300 -0.079 0.000 2.224 242 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 242 Y C 2.500 178.317 175.900 -0.138 0.000 1.146 242 Y CA 0.058 58.100 58.100 -0.096 0.000 1.182 242 Y CB -0.071 38.501 38.460 0.187 0.000 0.983 242 Y HN 0.337 nan 8.280 nan 0.000 0.524 243 A N 0.702 123.576 122.820 0.090 0.000 1.902 243 A HA -0.223 4.097 4.320 0.000 0.000 0.217 243 A C 2.183 179.747 177.584 -0.034 0.000 1.181 243 A CA 1.673 53.729 52.037 0.031 0.000 0.623 243 A CB -0.713 18.302 19.000 0.025 0.000 0.818 243 A HN 0.417 nan 8.150 nan 0.000 0.443 244 R N -0.182 120.281 120.500 -0.061 0.000 2.073 244 R HA -0.090 4.250 4.340 0.000 0.000 0.234 244 R C 1.920 178.142 176.300 -0.130 0.000 1.134 244 R CA 1.862 57.914 56.100 -0.081 0.000 0.952 244 R CB -0.423 29.833 30.300 -0.074 0.000 0.850 244 R HN 0.526 nan 8.270 nan 0.000 0.433 245 I N 0.934 121.361 120.570 -0.239 0.000 2.226 245 I HA -0.235 3.935 4.170 0.000 0.000 0.245 245 I C 2.629 178.589 176.117 -0.262 0.000 1.100 245 I CA 1.233 62.317 61.300 -0.359 0.000 1.374 245 I CB -0.428 37.095 38.000 -0.795 0.000 1.057 245 I HN 0.323 nan 8.210 nan 0.000 0.413 246 A N 1.243 123.937 122.820 -0.211 0.000 1.883 246 A HA -0.199 4.121 4.320 0.000 0.000 0.217 246 A C 2.252 179.821 177.584 -0.026 0.000 1.186 246 A CA 1.570 53.586 52.037 -0.035 0.000 0.624 246 A CB -0.640 18.385 19.000 0.042 0.000 0.822 246 A HN 0.320 nan 8.150 nan 0.000 0.444 247 I N 0.001 120.547 120.570 -0.041 0.000 2.252 247 I HA -0.169 4.001 4.170 0.000 0.000 0.245 247 I C 2.505 178.600 176.117 -0.036 0.000 1.102 247 I CA 1.548 62.830 61.300 -0.030 0.000 1.385 247 I CB -1.293 36.689 38.000 -0.030 0.000 1.064 247 I HN 0.481 nan 8.210 nan 0.000 0.414 248 E N 1.328 121.497 120.200 -0.053 0.000 2.085 248 E HA -0.237 4.113 4.350 0.000 0.000 0.194 248 E C 1.839 178.417 176.600 -0.037 0.000 0.994 248 E CA 1.293 57.663 56.400 -0.049 0.000 0.801 248 E CB 0.105 29.767 29.700 -0.062 0.000 0.743 248 E HN 0.401 nan 8.360 nan 0.000 0.453 249 E N 0.589 120.770 120.200 -0.031 0.000 2.106 249 E HA -0.097 4.253 4.350 0.000 0.000 0.192 249 E C 2.394 178.989 176.600 -0.009 0.000 0.984 249 E CA 0.422 56.816 56.400 -0.010 0.000 0.806 249 E CB -0.253 29.459 29.700 0.021 0.000 0.750 249 E HN 0.374 nan 8.360 nan 0.000 0.458 250 L N 1.133 122.350 121.223 -0.009 0.000 2.083 250 L HA -0.192 4.148 4.340 0.000 0.000 0.209 250 L C 1.964 178.821 176.870 -0.021 0.000 1.083 250 L CA 0.984 55.817 54.840 -0.010 0.000 0.752 250 L CB -0.421 41.634 42.059 -0.007 0.000 0.899 250 L HN -0.005 nan 8.230 nan 0.000 0.433 251 D N -0.043 120.341 120.400 -0.026 0.000 2.123 251 D HA -0.215 4.425 4.640 0.000 0.000 0.196 251 D C 2.198 178.476 176.300 -0.037 0.000 0.992 251 D CA 1.100 55.081 54.000 -0.032 0.000 0.833 251 D CB -0.094 40.686 40.800 -0.034 0.000 0.954 251 D HN 0.097 nan 8.370 nan 0.000 0.455 252 R N 1.238 121.718 120.500 -0.033 0.000 2.070 252 R HA -0.056 4.284 4.340 0.000 0.000 0.233 252 R C 2.031 178.305 176.300 -0.043 0.000 1.137 252 R CA 1.961 58.039 56.100 -0.037 0.000 0.945 252 R CB -0.931 29.353 30.300 -0.028 0.000 0.845 252 R HN 0.075 nan 8.270 nan 0.000 0.430 253 A N 0.387 123.188 122.820 -0.032 0.000 1.917 253 A HA -0.248 4.072 4.320 0.000 0.000 0.219 253 A C 2.126 179.685 177.584 -0.041 0.000 1.182 253 A CA 2.063 54.083 52.037 -0.029 0.000 0.633 253 A CB -0.784 18.208 19.000 -0.014 0.000 0.819 253 A HN 0.560 nan 8.150 nan 0.000 0.448 254 E N 0.284 120.459 120.200 -0.042 0.000 2.106 254 E HA -0.022 4.328 4.350 0.000 0.000 0.192 254 E C 1.919 178.478 176.600 -0.069 0.000 0.984 254 E CA 1.595 57.966 56.400 -0.049 0.000 0.806 254 E CB -0.507 29.168 29.700 -0.043 0.000 0.750 254 E HN 0.462 nan 8.360 nan 0.000 0.458 255 A N 0.862 123.637 122.820 -0.075 0.000 1.902 255 A HA -0.126 4.195 4.320 0.000 0.000 0.217 255 A C 2.140 179.633 177.584 -0.151 0.000 1.181 255 A CA 1.543 53.522 52.037 -0.098 0.000 0.623 255 A CB -0.568 18.380 19.000 -0.087 0.000 0.818 255 A HN 0.347 nan 8.150 nan 0.000 0.443 256 I N 0.048 120.517 120.570 -0.168 0.000 2.252 256 I HA -0.203 3.967 4.170 0.000 0.000 0.245 256 I C 2.429 178.413 176.117 -0.222 0.000 1.102 256 I CA 1.100 62.225 61.300 -0.291 0.000 1.385 256 I CB -1.322 36.557 38.000 -0.201 0.000 1.064 256 I HN 0.297 nan 8.210 nan 0.000 0.414 257 I N 0.680 121.194 120.570 -0.094 0.000 2.194 257 I HA -0.336 3.834 4.170 0.000 0.000 0.246 257 I C 2.514 178.598 176.117 -0.054 0.000 1.093 257 I CA 1.658 62.935 61.300 -0.037 0.000 1.355 257 I CB -0.650 37.330 38.000 -0.034 0.000 1.046 257 I HN 0.225 nan 8.210 nan 0.000 0.413 258 T N 0.063 114.565 114.554 -0.088 0.000 2.652 258 T HA -0.202 4.149 4.350 0.000 0.000 0.267 258 T C 1.560 176.224 174.700 -0.060 0.000 1.039 258 T CA 1.718 63.765 62.100 -0.089 0.000 1.153 258 T CB -0.320 68.496 68.868 -0.088 0.000 0.863 258 T HN 0.330 nan 8.240 nan 0.000 0.428 259 D N -0.306 120.031 120.400 -0.106 0.000 2.178 259 D HA -0.048 4.593 4.640 0.000 0.000 0.202 259 D C 1.500 177.893 176.300 0.156 0.000 0.974 259 D CA 1.150 55.109 54.000 -0.068 0.000 0.841 259 D CB -0.028 40.598 40.800 -0.290 0.000 0.953 259 D HN 0.423 nan 8.370 nan 0.000 0.478 260 Y N -0.868 119.438 120.300 0.011 0.000 2.581 260 Y HA 0.320 4.871 4.550 0.000 0.000 0.271 260 Y C 1.747 177.667 175.900 0.033 0.000 1.100 260 Y CA 0.043 58.158 58.100 0.025 0.000 1.281 260 Y CB 0.386 38.858 38.460 0.020 0.000 1.237 260 Y HN -0.143 nan 8.280 nan 0.000 0.514 261 L N -1.125 120.198 121.223 0.168 0.000 3.333 261 L HA 0.200 4.540 4.340 0.000 0.000 0.299 261 L C 1.363 178.230 176.870 -0.006 0.000 1.256 261 L CA 0.111 55.006 54.840 0.093 0.000 1.037 261 L CB 0.338 42.446 42.059 0.083 0.000 1.423 261 L HN -0.110 nan 8.230 nan 0.000 0.605 262 T N 0.194 114.698 114.554 -0.084 0.000 2.759 262 T HA -0.115 4.235 4.350 0.000 0.000 0.269 262 T C 1.229 175.586 174.700 -0.572 0.000 1.042 262 T CA 2.075 63.938 62.100 -0.394 0.000 1.140 262 T CB -0.159 68.347 68.868 -0.602 0.000 0.864 262 T HN 0.258 nan 8.240 nan 0.000 0.455 263 F N 0.256 120.219 119.950 0.023 0.000 2.752 263 F HA 0.527 5.054 4.527 0.000 0.000 0.310 263 F C 1.246 177.061 175.800 0.026 0.000 1.097 263 F CA -0.864 57.148 58.000 0.020 0.000 1.238 263 F CB -0.032 38.978 39.000 0.017 0.000 1.061 263 F HN -0.059 nan 8.300 nan 0.000 0.591 264 A N 2.048 124.974 122.820 0.176 0.000 2.567 264 A HA 0.200 4.520 4.320 0.000 0.000 0.240 264 A C 0.238 177.874 177.584 0.086 0.000 1.053 264 A CA 0.237 52.347 52.037 0.121 0.000 0.755 264 A CB -0.113 18.943 19.000 0.094 0.000 0.978 264 A HN 0.314 nan 8.150 nan 0.000 0.507 265 K N 3.012 123.458 120.400 0.077 0.000 2.208 265 K HA 0.426 4.747 4.320 0.000 0.000 0.247 265 K C -1.603 175.023 176.600 0.044 0.000 0.953 265 K CA -1.783 54.538 56.287 0.057 0.000 0.837 265 K CB 1.308 33.842 32.500 0.057 0.000 1.131 265 K HN 0.469 nan 8.250 nan 0.000 0.431 266 P HA -0.117 nan 4.420 nan 0.000 0.220 266 P C -0.107 177.209 177.300 0.026 0.000 1.148 266 P CA 0.738 63.856 63.100 0.029 0.000 0.803 266 P CB 0.103 31.817 31.700 0.024 0.000 0.782 267 A N 2.318 125.154 122.820 0.027 0.000 2.450 267 A HA 0.396 4.716 4.320 0.000 0.000 0.255 267 A C -1.890 175.709 177.584 0.025 0.000 1.096 267 A CA -1.246 50.805 52.037 0.024 0.000 0.778 267 A CB -0.812 18.202 19.000 0.022 0.000 1.031 267 A HN 0.096 nan 8.150 nan 0.000 0.494 268 P HA 0.057 nan 4.420 nan 0.000 0.264 268 P C -0.251 177.061 177.300 0.020 0.000 1.193 268 P CA 0.274 63.386 63.100 0.019 0.000 0.763 268 P CB 0.487 32.196 31.700 0.015 0.000 0.810 269 E N 1.140 121.354 120.200 0.022 0.000 2.373 269 E HA 0.236 4.586 4.350 0.000 0.000 0.263 269 E C -0.145 176.463 176.600 0.014 0.000 1.073 269 E CA -0.036 56.377 56.400 0.022 0.000 0.894 269 E CB 0.661 30.377 29.700 0.028 0.000 1.008 269 E HN 0.394 nan 8.360 nan 0.000 0.420 270 T N 3.347 117.908 114.554 0.011 0.000 2.829 270 T HA 0.344 4.694 4.350 0.000 0.000 0.280 270 T C -2.453 172.247 174.700 -0.001 0.000 0.999 270 T CA -1.668 60.435 62.100 0.004 0.000 0.983 270 T CB 1.515 70.385 68.868 0.003 0.000 0.968 270 T HN 0.216 nan 8.240 nan 0.000 0.446 271 P HA 0.295 nan 4.420 nan 0.000 0.268 271 P C -0.377 176.911 177.300 -0.021 0.000 1.205 271 P CA -0.078 63.011 63.100 -0.018 0.000 0.771 271 P CB 0.635 32.322 31.700 -0.022 0.000 0.858 272 E N 0.606 120.787 120.200 -0.031 0.000 2.433 272 E HA 0.322 4.672 4.350 0.000 0.000 0.273 272 E C -0.762 175.809 176.600 -0.048 0.000 0.950 272 E CA -1.178 55.203 56.400 -0.030 0.000 0.796 272 E CB 1.750 31.439 29.700 -0.019 0.000 1.330 272 E HN 0.213 nan 8.360 nan 0.000 0.455 273 K N 1.983 122.360 120.400 -0.039 0.000 2.338 273 K HA 0.217 4.537 4.320 0.000 0.000 0.290 273 K C -0.956 175.617 176.600 -0.046 0.000 1.069 273 K CA -0.015 56.245 56.287 -0.045 0.000 0.941 273 K CB 0.077 32.560 32.500 -0.029 0.000 1.023 273 K HN 0.323 nan 8.250 nan 0.000 0.477 274 L N 4.112 125.290 121.223 -0.076 0.000 2.272 274 L HA 0.225 4.565 4.340 0.000 0.000 0.289 274 L C 0.243 177.094 176.870 -0.032 0.000 1.032 274 L CA -0.951 53.852 54.840 -0.062 0.000 0.810 274 L CB 1.106 43.086 42.059 -0.132 0.000 1.205 274 L HN 0.558 nan 8.230 nan 0.000 0.422 275 N N 2.785 121.488 118.700 0.006 0.000 2.402 275 N HA 0.050 4.790 4.740 0.000 0.000 0.259 275 N C 0.773 176.323 175.510 0.067 0.000 1.167 275 N CA -0.037 53.025 53.050 0.020 0.000 0.949 275 N CB 1.463 39.952 38.487 0.003 0.000 1.212 275 N HN 0.418 nan 8.380 nan 0.000 0.493 276 V N 4.442 124.413 119.914 0.095 0.000 2.392 276 V HA -0.229 3.892 4.120 0.000 0.000 0.249 276 V C 2.459 178.621 176.094 0.114 0.000 1.059 276 V CA 1.641 64.051 62.300 0.184 0.000 1.051 276 V CB -0.498 31.436 31.823 0.185 0.000 0.658 276 V HN 0.690 nan 8.190 nan 0.000 0.455 277 K N 0.020 120.452 120.400 0.054 0.000 2.026 277 K HA -0.162 4.158 4.320 0.000 0.000 0.208 277 K C 2.189 178.795 176.600 0.010 0.000 1.048 277 K CA 1.607 57.903 56.287 0.016 0.000 0.929 277 K CB -0.220 32.269 32.500 -0.018 0.000 0.713 277 K HN 0.392 nan 8.250 nan 0.000 0.439 278 L N 1.006 122.237 121.223 0.012 0.000 2.046 278 L HA -0.197 4.143 4.340 0.000 0.000 0.208 278 L C 2.529 179.401 176.870 0.003 0.000 1.077 278 L CA 1.154 55.998 54.840 0.007 0.000 0.747 278 L CB -0.417 41.647 42.059 0.007 0.000 0.896 278 L HN 0.244 nan 8.230 nan 0.000 0.432 279 E N 0.195 120.409 120.200 0.022 0.000 2.077 279 E HA -0.182 4.168 4.350 0.000 0.000 0.193 279 E C 2.253 178.792 176.600 -0.101 0.000 0.989 279 E CA 1.221 57.608 56.400 -0.023 0.000 0.800 279 E CB -0.264 29.487 29.700 0.086 0.000 0.746 279 E HN 0.522 nan 8.360 nan 0.000 0.452 280 I N 1.124 121.653 120.570 -0.068 0.000 2.226 280 I HA -0.261 3.909 4.170 0.000 0.000 0.245 280 I C 2.280 178.367 176.117 -0.050 0.000 1.100 280 I CA 1.188 62.437 61.300 -0.085 0.000 1.374 280 I CB -0.226 37.746 38.000 -0.047 0.000 1.057 280 I HN 0.096 nan 8.210 nan 0.000 0.413 281 E N 0.307 120.492 120.200 -0.025 0.000 2.085 281 E HA -0.295 4.055 4.350 0.000 0.000 0.194 281 E C 2.180 178.779 176.600 -0.003 0.000 0.994 281 E CA 1.159 57.553 56.400 -0.010 0.000 0.801 281 E CB -0.094 29.603 29.700 -0.004 0.000 0.743 281 E HN 0.229 nan 8.360 nan 0.000 0.453 282 R N 0.828 121.323 120.500 -0.008 0.000 2.083 282 R HA -0.142 4.198 4.340 0.000 0.000 0.237 282 R C 2.021 178.349 176.300 0.047 0.000 1.137 282 R CA 1.431 57.543 56.100 0.019 0.000 0.951 282 R CB -0.741 29.562 30.300 0.005 0.000 0.851 282 R HN 0.036 nan 8.270 nan 0.000 0.434 283 V N 0.678 120.594 119.914 0.004 0.000 2.307 283 V HA -0.195 3.925 4.120 0.000 0.000 0.245 283 V C 2.364 178.481 176.094 0.039 0.000 1.045 283 V CA 2.003 64.330 62.300 0.045 0.000 1.024 283 V CB -0.430 31.363 31.823 -0.050 0.000 0.651 283 V HN 0.311 nan 8.190 nan 0.000 0.449 284 I N 0.229 120.803 120.570 0.007 0.000 2.208 284 I HA -0.269 3.901 4.170 0.000 0.000 0.245 284 I C 2.326 178.453 176.117 0.017 0.000 1.097 284 I CA 1.697 63.001 61.300 0.008 0.000 1.363 284 I CB -0.550 37.451 38.000 0.001 0.000 1.051 284 I HN 0.324 nan 8.210 nan 0.000 0.413 285 D N 1.037 121.450 120.400 0.022 0.000 2.116 285 D HA -0.183 4.457 4.640 0.000 0.000 0.193 285 D C 2.193 178.508 176.300 0.026 0.000 0.998 285 D CA 1.467 55.480 54.000 0.023 0.000 0.836 285 D CB -0.303 40.513 40.800 0.027 0.000 0.951 285 D HN 0.341 nan 8.370 nan 0.000 0.449 286 I N 0.153 120.748 120.570 0.043 0.000 2.286 286 I HA -0.218 3.952 4.170 0.000 0.000 0.248 286 I C 1.998 178.123 176.117 0.014 0.000 1.115 286 I CA 0.815 62.135 61.300 0.033 0.000 1.392 286 I CB -0.014 38.024 38.000 0.064 0.000 1.065 286 I HN -0.023 nan 8.210 nan 0.000 0.418 287 L N -0.375 120.859 121.223 0.018 0.000 2.592 287 L HA 0.087 4.427 4.340 0.000 0.000 0.227 287 L C 2.394 179.265 176.870 0.002 0.000 1.127 287 L CA 0.066 54.911 54.840 0.007 0.000 0.884 287 L CB -0.328 41.737 42.059 0.010 0.000 1.065 287 L HN 0.096 nan 8.230 nan 0.000 0.457 288 R N 0.737 121.240 120.500 0.004 0.000 2.083 288 R HA -0.155 4.186 4.340 0.000 0.000 0.237 288 R C -0.292 176.007 176.300 -0.002 0.000 1.137 288 R CA 1.583 57.684 56.100 0.002 0.000 0.951 288 R CB -1.472 28.831 30.300 0.004 0.000 0.851 288 R HN 0.297 nan 8.270 nan 0.000 0.434 289 P HA -0.175 nan 4.420 nan 0.000 0.216 289 P C 1.350 178.645 177.300 -0.008 0.000 1.153 289 P CA 0.987 64.083 63.100 -0.007 0.000 0.858 289 P CB -0.030 31.665 31.700 -0.009 0.000 0.789 290 L N -0.602 120.615 121.223 -0.009 0.000 2.046 290 L HA -0.097 4.243 4.340 0.000 0.000 0.208 290 L C 2.251 179.116 176.870 -0.008 0.000 1.077 290 L CA 1.999 56.832 54.840 -0.011 0.000 0.747 290 L CB -1.435 40.616 42.059 -0.013 0.000 0.896 290 L HN -0.124 nan 8.230 nan 0.000 0.432 291 A N -0.612 122.204 122.820 -0.006 0.000 1.877 291 A HA -0.278 4.042 4.320 0.000 0.000 0.216 291 A C 2.267 179.849 177.584 -0.004 0.000 1.186 291 A CA 1.892 53.927 52.037 -0.004 0.000 0.620 291 A CB -1.073 17.926 19.000 -0.001 0.000 0.822 291 A HN 0.674 nan 8.150 nan 0.000 0.443 292 N N -0.728 117.970 118.700 -0.004 0.000 2.094 292 N HA -0.185 4.555 4.740 0.000 0.000 0.191 292 N C 1.576 177.082 175.510 -0.005 0.000 1.023 292 N CA 1.849 54.897 53.050 -0.004 0.000 0.857 292 N CB -0.184 38.301 38.487 -0.004 0.000 1.013 292 N HN 0.312 nan 8.380 nan 0.000 0.426 293 M N 0.218 119.814 119.600 -0.007 0.000 2.460 293 M HA 0.011 4.492 4.480 0.000 0.000 0.263 293 M C 1.273 177.568 176.300 -0.008 0.000 1.071 293 M CA 0.829 56.124 55.300 -0.008 0.000 1.096 293 M CB -0.441 32.153 32.600 -0.011 0.000 1.408 293 M HN 0.023 nan 8.290 nan 0.000 0.463 294 S N -1.444 114.252 115.700 -0.007 0.000 2.578 294 S HA 0.095 4.565 4.470 0.000 0.000 0.231 294 S C 0.689 175.286 174.600 -0.004 0.000 0.994 294 S CA -0.295 57.901 58.200 -0.006 0.000 0.956 294 S CB -0.085 63.111 63.200 -0.007 0.000 0.870 294 S HN 0.562 nan 8.310 nan 0.000 0.494 295 C N 1.473 120.770 119.300 -0.004 0.000 4.365 295 C HA -0.113 4.347 4.460 0.000 0.000 0.299 295 C C 0.520 175.509 174.990 -0.001 0.000 1.409 295 C CA -0.499 58.517 59.018 -0.003 0.000 2.007 295 C CB -3.084 24.654 27.740 -0.003 0.000 1.264 295 C HN 0.372 nan 8.230 nan 0.000 0.777 296 V N 2.647 122.561 119.914 -0.001 0.000 2.383 296 V HA 0.403 4.523 4.120 0.000 0.000 0.275 296 V C 0.539 176.634 176.094 0.001 0.000 1.036 296 V CA 0.132 62.432 62.300 0.000 0.000 0.889 296 V CB 1.325 33.148 31.823 -0.000 0.000 0.985 296 V HN 0.555 nan 8.190 nan 0.000 0.459 297 D N 5.612 126.013 120.400 0.002 0.000 2.210 297 D HA 0.356 4.997 4.640 0.000 0.000 0.249 297 D C -0.436 175.867 176.300 0.005 0.000 1.062 297 D CA -0.428 53.574 54.000 0.003 0.000 0.891 297 D CB 2.022 42.824 40.800 0.003 0.000 1.186 297 D HN 0.359 nan 8.370 nan 0.000 0.432 298 I N 1.113 121.687 120.570 0.006 0.000 2.330 298 I HA 0.136 4.306 4.170 0.000 0.000 0.289 298 I C 0.083 176.207 176.117 0.012 0.000 1.001 298 I CA -0.596 60.710 61.300 0.009 0.000 1.193 298 I CB 1.146 39.151 38.000 0.008 0.000 1.345 298 I HN 0.129 nan 8.210 nan 0.000 0.461 299 Q N 5.789 125.599 119.800 0.017 0.000 2.348 299 Q HA 0.719 5.059 4.340 0.000 0.000 0.265 299 Q C -0.767 175.254 176.000 0.036 0.000 0.998 299 Q CA -0.663 55.154 55.803 0.023 0.000 0.831 299 Q CB 2.487 31.237 28.738 0.021 0.000 1.251 299 Q HN 0.771 nan 8.270 nan 0.000 0.456 300 A N 2.221 125.064 122.820 0.038 0.000 2.330 300 A HA 0.677 4.998 4.320 0.000 0.000 0.313 300 A C -0.565 177.056 177.584 0.063 0.000 1.124 300 A CA -0.587 51.479 52.037 0.048 0.000 0.774 300 A CB 1.237 20.254 19.000 0.028 0.000 1.198 300 A HN 0.547 nan 8.150 nan 0.000 0.465 301 T N 3.923 118.538 114.554 0.101 0.000 2.912 301 T HA 0.550 4.900 4.350 0.000 0.000 0.326 301 T C -0.456 174.284 174.700 0.066 0.000 1.080 301 T CA -0.040 62.130 62.100 0.117 0.000 1.000 301 T CB -0.179 68.824 68.868 0.226 0.000 1.008 301 T HN 0.481 nan 8.240 nan 0.000 0.473 302 L N 1.948 123.184 121.223 0.022 0.000 2.341 302 L HA 0.969 5.309 4.340 0.000 0.000 0.267 302 L C -0.156 176.694 176.870 -0.034 0.000 1.009 302 L CA -1.301 53.532 54.840 -0.012 0.000 0.819 302 L CB 1.915 43.970 42.059 -0.006 0.000 1.323 302 L HN 0.625 nan 8.230 nan 0.000 0.425 303 A N 1.651 124.442 122.820 -0.047 0.000 2.449 303 A HA 0.759 5.079 4.320 0.000 0.000 0.302 303 A C -2.565 174.889 177.584 -0.217 0.000 1.048 303 A CA -1.350 50.586 52.037 -0.168 0.000 0.708 303 A CB 1.592 20.454 19.000 -0.230 0.000 1.274 303 A HN 0.474 nan 8.150 nan 0.000 0.410 304 P HA 0.181 nan 4.420 nan 0.000 0.228 304 P C -0.656 176.496 177.300 -0.247 0.000 1.748 304 P CA 0.237 63.213 63.100 -0.206 0.000 0.909 304 P CB -0.825 30.773 31.700 -0.171 0.000 1.882 305 F N 0.047 119.975 119.950 -0.036 0.000 2.410 305 F HA 0.226 4.753 4.527 0.000 0.000 0.334 305 F C 1.532 177.306 175.800 -0.044 0.000 1.134 305 F CA 0.117 58.093 58.000 -0.040 0.000 1.227 305 F CB 0.717 39.688 39.000 -0.049 0.000 1.194 305 F HN -0.028 nan 8.300 nan 0.000 0.571 306 S N 1.443 117.245 115.700 0.170 0.000 2.472 306 S HA 0.741 5.212 4.470 0.000 0.000 0.303 306 S C -0.958 173.635 174.600 -0.012 0.000 1.099 306 S CA -0.687 57.539 58.200 0.044 0.000 1.077 306 S CB 1.038 64.252 63.200 0.023 0.000 1.031 306 S HN 0.497 nan 8.310 nan 0.000 0.487 307 V N 2.357 122.213 119.914 -0.096 0.000 3.040 307 V HA 0.701 4.821 4.120 0.000 0.000 0.312 307 V C -0.987 174.999 176.094 -0.179 0.000 1.115 307 V CA -1.049 61.153 62.300 -0.164 0.000 0.998 307 V CB 1.682 33.331 31.823 -0.289 0.000 1.042 307 V HN 0.688 nan 8.190 nan 0.000 0.433 308 I N 2.607 123.083 120.570 -0.156 0.000 2.331 308 I HA 0.892 5.062 4.170 0.000 0.000 0.292 308 I C 0.745 176.764 176.117 -0.163 0.000 0.998 308 I CA 0.562 61.785 61.300 -0.129 0.000 1.267 308 I CB 0.422 38.374 38.000 -0.079 0.000 1.386 308 I HN 1.194 nan 8.210 nan 0.000 0.476 309 G N 5.541 114.252 108.800 -0.149 0.000 2.430 309 G HA2 0.331 4.291 3.960 0.000 0.000 0.300 309 G HA3 0.331 4.291 3.960 0.000 0.000 0.300 309 G C -1.583 173.278 174.900 -0.066 0.000 1.330 309 G CA -0.684 44.340 45.100 -0.128 0.000 0.813 309 G HN 0.458 nan 8.290 nan 0.000 0.487 310 E N 0.257 120.445 120.200 -0.020 0.000 2.115 310 E HA 0.299 4.649 4.350 0.000 0.000 0.282 310 E C 1.158 177.789 176.600 0.051 0.000 0.987 310 E CA -0.630 55.779 56.400 0.015 0.000 0.797 310 E CB 2.280 31.994 29.700 0.024 0.000 1.086 310 E HN 0.531 nan 8.360 nan 0.000 0.397 311 R N 3.220 123.746 120.500 0.042 0.000 2.094 311 R HA -0.265 4.075 4.340 0.000 0.000 0.239 311 R C 1.151 177.463 176.300 0.019 0.000 1.137 311 R CA 2.132 58.265 56.100 0.055 0.000 0.943 311 R CB 0.130 30.447 30.300 0.028 0.000 0.850 311 R HN 0.585 nan 8.270 nan 0.000 0.433 312 E N 0.034 120.252 120.200 0.030 0.000 2.051 312 E HA -0.198 4.152 4.350 0.000 0.000 0.192 312 E C 2.098 178.725 176.600 0.044 0.000 0.991 312 E CA 1.626 58.056 56.400 0.050 0.000 0.799 312 E CB 0.008 29.786 29.700 0.129 0.000 0.748 312 E HN 0.361 nan 8.360 nan 0.000 0.449 313 K N 0.074 120.519 120.400 0.075 0.000 2.057 313 K HA -0.137 4.183 4.320 0.000 0.000 0.207 313 K C 2.046 178.701 176.600 0.092 0.000 1.049 313 K CA 1.066 57.407 56.287 0.090 0.000 0.931 313 K CB -0.228 32.323 32.500 0.085 0.000 0.714 313 K HN 0.061 nan 8.250 nan 0.000 0.440 314 F N 2.400 122.302 119.950 -0.079 0.000 2.102 314 F HA -0.134 4.393 4.527 0.000 0.000 0.298 314 F C 2.097 177.794 175.800 -0.172 0.000 1.105 314 F CA 1.366 59.304 58.000 -0.103 0.000 1.239 314 F CB -0.142 38.799 39.000 -0.098 0.000 0.991 314 F HN -0.139 nan 8.300 nan 0.000 0.474 315 R N -0.305 119.935 120.500 -0.434 0.000 2.091 315 R HA -0.238 4.102 4.340 0.000 0.000 0.238 315 R C 2.246 178.217 176.300 -0.548 0.000 1.136 315 R CA 1.722 57.318 56.100 -0.841 0.000 0.959 315 R CB -0.647 28.717 30.300 -1.560 0.000 0.856 315 R HN 0.312 nan 8.270 nan 0.000 0.437 316 Q N 0.661 120.369 119.800 -0.154 0.000 2.084 316 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 316 Q C 2.196 178.242 176.000 0.077 0.000 0.978 316 Q CA 1.926 57.865 55.803 0.226 0.000 0.844 316 Q CB -0.644 28.248 28.738 0.258 0.000 0.898 316 Q HN 0.417 nan 8.270 nan 0.000 0.426 317 C N -0.540 118.747 119.300 -0.022 0.000 2.413 317 C HA -0.107 4.353 4.460 0.000 0.000 0.277 317 C C 2.466 177.389 174.990 -0.111 0.000 1.228 317 C CA 1.070 60.062 59.018 -0.043 0.000 1.731 317 C CB -1.241 26.488 27.740 -0.020 0.000 2.042 317 C HN 0.678 nan 8.230 nan 0.000 0.468 318 L N 0.462 121.529 121.223 -0.259 0.000 2.042 318 L HA -0.135 4.205 4.340 0.000 0.000 0.210 318 L C 2.645 179.447 176.870 -0.113 0.000 1.076 318 L CA 1.741 56.426 54.840 -0.258 0.000 0.749 318 L CB -0.792 40.998 42.059 -0.448 0.000 0.893 318 L HN 0.484 nan 8.230 nan 0.000 0.432 319 L N -0.005 121.198 121.223 -0.034 0.000 2.017 319 L HA -0.221 4.120 4.340 0.000 0.000 0.208 319 L C 2.337 179.226 176.870 0.033 0.000 1.073 319 L CA 1.578 56.455 54.840 0.062 0.000 0.745 319 L CB -0.383 41.817 42.059 0.235 0.000 0.894 319 L HN 0.275 nan 8.230 nan 0.000 0.432 320 N N -0.499 118.221 118.700 0.034 0.000 2.104 320 N HA -0.173 4.568 4.740 0.000 0.000 0.190 320 N C 1.771 177.284 175.510 0.005 0.000 1.024 320 N CA 1.749 54.813 53.050 0.023 0.000 0.853 320 N CB -0.604 37.907 38.487 0.041 0.000 1.008 320 N HN 0.264 nan 8.380 nan 0.000 0.424 321 V N 1.059 120.965 119.914 -0.013 0.000 2.307 321 V HA -0.134 3.986 4.120 0.000 0.000 0.245 321 V C 2.253 178.337 176.094 -0.016 0.000 1.045 321 V CA 1.346 63.634 62.300 -0.020 0.000 1.024 321 V CB -0.422 31.375 31.823 -0.045 0.000 0.651 321 V HN 0.267 nan 8.190 nan 0.000 0.449 322 M N -0.429 119.158 119.600 -0.022 0.000 2.175 322 M HA -0.170 4.310 4.480 0.000 0.000 0.264 322 M C 2.330 178.626 176.300 -0.007 0.000 1.063 322 M CA 1.697 56.988 55.300 -0.015 0.000 1.119 322 M CB -0.398 32.191 32.600 -0.018 0.000 1.377 322 M HN 0.227 nan 8.290 nan 0.000 0.415 323 K N 0.504 120.902 120.400 -0.004 0.000 2.057 323 K HA -0.161 4.159 4.320 0.000 0.000 0.207 323 K C 1.638 178.232 176.600 -0.009 0.000 1.049 323 K CA 1.451 57.734 56.287 -0.006 0.000 0.931 323 K CB 0.055 32.550 32.500 -0.008 0.000 0.714 323 K HN 0.218 nan 8.250 nan 0.000 0.440 324 N N 0.795 119.491 118.700 -0.007 0.000 2.104 324 N HA -0.168 4.572 4.740 0.000 0.000 0.190 324 N C 1.630 177.137 175.510 -0.004 0.000 1.024 324 N CA 1.446 54.492 53.050 -0.006 0.000 0.853 324 N CB -0.491 37.998 38.487 0.003 0.000 1.008 324 N HN 0.315 nan 8.380 nan 0.000 0.424 325 A N 1.122 123.941 122.820 -0.002 0.000 1.883 325 A HA -0.097 4.223 4.320 0.000 0.000 0.217 325 A C 2.343 179.926 177.584 -0.001 0.000 1.186 325 A CA 1.112 53.149 52.037 0.000 0.000 0.624 325 A CB -0.751 18.248 19.000 -0.001 0.000 0.822 325 A HN 0.243 nan 8.150 nan 0.000 0.444 326 I N -0.528 120.039 120.570 -0.004 0.000 2.226 326 I HA -0.246 3.924 4.170 0.000 0.000 0.245 326 I C 2.374 178.487 176.117 -0.007 0.000 1.100 326 I CA 1.573 62.870 61.300 -0.005 0.000 1.374 326 I CB -0.399 37.597 38.000 -0.006 0.000 1.057 326 I HN 0.405 nan 8.210 nan 0.000 0.413 327 E N 0.760 120.953 120.200 -0.010 0.000 2.268 327 E HA -0.124 4.226 4.350 0.000 0.000 0.195 327 E C 2.135 178.729 176.600 -0.011 0.000 0.995 327 E CA 0.906 57.297 56.400 -0.014 0.000 0.836 327 E CB -0.084 29.603 29.700 -0.021 0.000 0.763 327 E HN 0.503 nan 8.360 nan 0.000 0.491 328 A N 0.358 123.175 122.820 -0.006 0.000 2.206 328 A HA 0.024 4.345 4.320 0.000 0.000 0.211 328 A C 1.270 178.856 177.584 0.004 0.000 1.158 328 A CA 0.504 52.540 52.037 -0.001 0.000 0.761 328 A CB -0.002 19.000 19.000 0.003 0.000 0.801 328 A HN 0.107 nan 8.150 nan 0.000 0.473 329 M N 0.524 120.125 119.600 0.002 0.000 2.854 329 M HA 0.197 4.677 4.480 0.000 0.000 0.203 329 M C -1.988 174.312 176.300 0.000 0.000 1.069 329 M CA -1.440 53.862 55.300 0.004 0.000 0.803 329 M CB 1.500 34.102 32.600 0.004 0.000 1.380 329 M HN 0.044 nan 8.290 nan 0.000 0.494 330 P HA -0.096 nan 4.420 nan 0.000 0.221 330 P C -0.046 177.252 177.300 -0.004 0.000 1.150 330 P CA 1.429 64.526 63.100 -0.004 0.000 0.800 330 P CB -0.049 31.648 31.700 -0.005 0.000 0.787 331 N N -0.173 118.526 118.700 -0.001 0.000 2.598 331 N HA 0.346 5.086 4.740 0.000 0.000 0.309 331 N C 0.289 175.799 175.510 -0.001 0.000 1.645 331 N CA -0.251 52.798 53.050 -0.002 0.000 0.936 331 N CB 0.130 38.615 38.487 -0.003 0.000 1.323 331 N HN 0.129 nan 8.380 nan 0.000 0.497 332 G N -1.471 107.329 108.800 -0.001 0.000 2.629 332 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 332 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 332 G C -0.274 174.627 174.900 0.002 0.000 1.232 332 G CA -0.150 44.950 45.100 0.000 0.000 0.803 332 G HN 1.185 nan 8.290 nan 0.000 0.638 333 G N -1.508 107.294 108.800 0.002 0.000 2.356 333 G HA2 0.675 4.636 3.960 0.000 0.000 0.288 333 G HA3 0.675 4.636 3.960 0.000 0.000 0.288 333 G C -0.725 174.177 174.900 0.004 0.000 1.302 333 G CA 0.594 45.696 45.100 0.004 0.000 0.887 333 G HN 1.737 nan 8.290 nan 0.000 0.521 334 T N 0.692 115.249 114.554 0.005 0.000 2.812 334 T HA 0.535 4.885 4.350 0.000 0.000 0.282 334 T C -0.623 174.081 174.700 0.006 0.000 0.990 334 T CA -0.314 61.789 62.100 0.005 0.000 0.960 334 T CB 1.572 70.442 68.868 0.004 0.000 0.948 334 T HN 0.911 nan 8.240 nan 0.000 0.438 335 L N 4.325 125.551 121.223 0.006 0.000 2.260 335 L HA 0.427 4.767 4.340 0.000 0.000 0.289 335 L C -0.265 176.612 176.870 0.012 0.000 1.057 335 L CA 0.113 54.957 54.840 0.008 0.000 0.811 335 L CB 0.547 42.609 42.059 0.005 0.000 1.184 335 L HN 0.583 nan 8.230 nan 0.000 0.429 336 Q N 4.289 124.098 119.800 0.016 0.000 2.307 336 Q HA 0.593 4.933 4.340 0.000 0.000 0.262 336 Q C -1.258 174.768 176.000 0.044 0.000 0.961 336 Q CA -0.746 55.073 55.803 0.027 0.000 0.882 336 Q CB 2.494 31.242 28.738 0.017 0.000 1.264 336 Q HN 0.537 nan 8.270 nan 0.000 0.446 337 V N 3.468 123.419 119.914 0.061 0.000 2.444 337 V HA 0.355 4.475 4.120 0.000 0.000 0.294 337 V C -1.299 174.878 176.094 0.139 0.000 1.022 337 V CA -0.856 61.486 62.300 0.070 0.000 0.850 337 V CB 0.883 32.723 31.823 0.029 0.000 0.992 337 V HN 0.645 nan 8.190 nan 0.000 0.426 338 Y N 4.641 124.936 120.300 -0.008 0.000 2.391 338 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 338 Y C -0.925 174.980 175.900 0.010 0.000 0.965 338 Y CA -0.918 57.185 58.100 0.005 0.000 1.067 338 Y CB 2.095 40.555 38.460 -0.000 0.000 1.199 338 Y HN 0.389 nan 8.280 nan 0.000 0.450 339 V N 5.583 125.194 119.914 -0.505 0.000 2.487 339 V HA 0.710 4.830 4.120 0.000 0.000 0.298 339 V C -0.562 175.179 176.094 -0.588 0.000 1.028 339 V CA -0.309 61.751 62.300 -0.400 0.000 0.860 339 V CB 1.445 33.216 31.823 -0.086 0.000 0.991 339 V HN 0.849 nan 8.190 nan 0.000 0.427 340 S N 3.651 119.068 115.700 -0.471 0.000 2.705 340 S HA 0.741 5.211 4.470 0.000 0.000 0.280 340 S C -1.568 172.770 174.600 -0.436 0.000 1.174 340 S CA -0.484 57.517 58.200 -0.332 0.000 0.823 340 S CB 1.709 64.723 63.200 -0.310 0.000 1.162 340 S HN 0.674 nan 8.310 nan 0.000 0.487 341 I N 2.224 122.514 120.570 -0.466 0.000 2.377 341 I HA 0.627 4.797 4.170 0.000 0.000 0.293 341 I C -1.346 174.669 176.117 -0.170 0.000 0.987 341 I CA -0.108 60.897 61.300 -0.492 0.000 1.185 341 I CB 1.479 39.091 38.000 -0.647 0.000 1.341 341 I HN 0.524 nan 8.210 nan 0.000 0.455 342 D N 6.176 126.525 120.400 -0.086 0.000 2.476 342 D HA 0.204 4.844 4.640 0.000 0.000 0.251 342 D C -0.491 175.804 176.300 -0.008 0.000 1.291 342 D CA -0.213 53.795 54.000 0.013 0.000 0.939 342 D CB 0.621 41.507 40.800 0.143 0.000 1.221 342 D HN 0.629 nan 8.370 nan 0.000 0.567 343 N N 3.186 121.870 118.700 -0.026 0.000 2.688 343 N HA -0.225 4.515 4.740 0.000 0.000 0.258 343 N C 0.892 176.377 175.510 -0.042 0.000 1.016 343 N CA 1.967 54.997 53.050 -0.034 0.000 0.747 343 N CB -1.104 37.360 38.487 -0.039 0.000 0.895 343 N HN 0.860 nan 8.380 nan 0.000 0.543 344 G N -0.660 108.109 108.800 -0.052 0.000 2.184 344 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 344 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 344 G C 0.088 174.953 174.900 -0.058 0.000 0.975 344 G CA 0.644 45.713 45.100 -0.052 0.000 0.642 344 G HN 0.707 nan 8.290 nan 0.000 0.536 345 R N -0.497 119.970 120.500 -0.055 0.000 2.637 345 R HA 0.594 4.934 4.340 0.000 0.000 0.291 345 R C -0.192 176.059 176.300 -0.081 0.000 0.963 345 R CA -0.927 55.159 56.100 -0.025 0.000 0.901 345 R CB 2.407 32.747 30.300 0.068 0.000 1.160 345 R HN 0.053 nan 8.270 nan 0.000 0.457 346 V N 3.989 123.841 119.914 -0.104 0.000 2.508 346 V HA 0.091 4.211 4.120 0.000 0.000 0.281 346 V C 0.190 176.218 176.094 -0.110 0.000 1.041 346 V CA -0.221 61.973 62.300 -0.176 0.000 1.016 346 V CB 1.104 32.855 31.823 -0.121 0.000 0.984 346 V HN 0.468 nan 8.190 nan 0.000 0.478 347 L N 7.538 128.658 121.223 -0.172 0.000 2.287 347 L HA 0.590 4.930 4.340 0.000 0.000 0.287 347 L C -0.637 176.105 176.870 -0.213 0.000 1.022 347 L CA -0.176 54.518 54.840 -0.243 0.000 0.814 347 L CB 1.283 43.233 42.059 -0.183 0.000 1.217 347 L HN 0.568 nan 8.230 nan 0.000 0.420 348 I N 5.879 126.325 120.570 -0.205 0.000 2.354 348 I HA 0.399 4.569 4.170 0.000 0.000 0.286 348 I C 0.021 176.068 176.117 -0.118 0.000 1.007 348 I CA -0.372 60.859 61.300 -0.115 0.000 1.167 348 I CB 1.446 39.423 38.000 -0.038 0.000 1.320 348 I HN 0.547 nan 8.210 nan 0.000 0.458 349 R N 7.191 127.671 120.500 -0.034 0.000 2.295 349 R HA 0.686 5.026 4.340 0.000 0.000 0.324 349 R C -1.278 175.042 176.300 0.032 0.000 0.968 349 R CA -0.456 55.652 56.100 0.013 0.000 0.837 349 R CB 1.027 31.406 30.300 0.131 0.000 1.133 349 R HN 0.608 nan 8.270 nan 0.000 0.450 350 I N 4.163 124.733 120.570 0.000 0.000 2.420 350 I HA 0.417 4.587 4.170 0.000 0.000 0.282 350 I C -0.494 175.626 176.117 0.006 0.000 1.019 350 I CA -0.532 60.770 61.300 0.002 0.000 1.130 350 I CB 1.913 39.901 38.000 -0.019 0.000 1.262 350 I HN 0.666 nan 8.210 nan 0.000 0.454 351 A N 4.876 127.704 122.820 0.013 0.000 2.350 351 A HA 0.791 5.111 4.320 0.000 0.000 0.324 351 A C -1.100 176.489 177.584 0.008 0.000 1.118 351 A CA -0.523 51.520 52.037 0.010 0.000 0.783 351 A CB 1.130 20.134 19.000 0.006 0.000 1.236 351 A HN 0.759 nan 8.150 nan 0.000 0.457 352 D N -0.767 119.638 120.400 0.008 0.000 2.477 352 D HA 0.523 5.164 4.640 0.000 0.000 0.234 352 D C 0.142 176.448 176.300 0.010 0.000 1.048 352 D CA 0.015 54.020 54.000 0.008 0.000 0.959 352 D CB 1.310 42.115 40.800 0.008 0.000 1.408 352 D HN 0.298 nan 8.370 nan 0.000 0.496 353 T N -2.121 112.439 114.554 0.010 0.000 3.258 353 T HA 0.509 4.859 4.350 0.000 0.000 0.263 353 T C 0.849 175.561 174.700 0.019 0.000 0.983 353 T CA -0.384 61.724 62.100 0.014 0.000 0.907 353 T CB -0.302 68.573 68.868 0.012 0.000 1.096 353 T HN 0.510 nan 8.240 nan 0.000 0.556 354 G N 1.289 110.099 108.800 0.017 0.000 2.582 354 G HA2 0.385 4.345 3.960 0.000 0.000 0.232 354 G HA3 0.385 4.345 3.960 0.000 0.000 0.232 354 G C 1.271 176.187 174.900 0.026 0.000 1.458 354 G CA -0.040 45.072 45.100 0.020 0.000 1.062 354 G HN 0.526 nan 8.290 nan 0.000 0.566 355 V N -1.648 118.278 119.914 0.021 0.000 2.759 355 V HA 0.360 4.480 4.120 0.000 0.000 0.256 355 V C 1.592 177.664 176.094 -0.036 0.000 1.080 355 V CA 0.992 63.302 62.300 0.017 0.000 1.101 355 V CB -1.679 30.154 31.823 0.016 0.000 0.698 355 V HN 2.130 nan 8.190 nan 0.000 0.477 356 G N 0.004 108.793 108.800 -0.020 0.000 2.752 356 G HA2 -0.224 3.736 3.960 0.000 0.000 0.234 356 G HA3 -0.224 3.736 3.960 0.000 0.000 0.234 356 G C -0.643 174.241 174.900 -0.028 0.000 1.367 356 G CA 0.327 45.411 45.100 -0.026 0.000 0.879 356 G HN 0.646 nan 8.290 nan 0.000 0.563 357 M N 0.474 120.065 119.600 -0.016 0.000 2.501 357 M HA 0.485 4.965 4.480 0.000 0.000 0.293 357 M C 0.744 177.045 176.300 0.002 0.000 1.192 357 M CA -0.268 55.038 55.300 0.010 0.000 0.886 357 M CB 2.641 35.272 32.600 0.051 0.000 1.710 357 M HN 1.136 nan 8.290 nan 0.000 0.457 358 T N -1.929 112.631 114.554 0.011 0.000 2.754 358 T HA 0.230 4.580 4.350 0.000 0.000 0.286 358 T C 0.979 175.695 174.700 0.026 0.000 0.997 358 T CA -0.471 61.640 62.100 0.018 0.000 0.982 358 T CB 1.028 69.909 68.868 0.022 0.000 1.027 358 T HN 0.855 nan 8.240 nan 0.000 0.529 359 K N 0.351 120.765 120.400 0.023 0.000 2.044 359 K HA -0.239 4.081 4.320 0.000 0.000 0.210 359 K C 1.970 178.565 176.600 -0.009 0.000 1.049 359 K CA 2.124 58.417 56.287 0.010 0.000 0.927 359 K CB -0.267 32.238 32.500 0.009 0.000 0.713 359 K HN 0.690 nan 8.250 nan 0.000 0.443 360 E N 0.534 120.727 120.200 -0.012 0.000 2.106 360 E HA -0.147 4.203 4.350 0.000 0.000 0.192 360 E C 2.124 178.673 176.600 -0.085 0.000 0.984 360 E CA 1.336 57.708 56.400 -0.047 0.000 0.806 360 E CB 0.024 29.706 29.700 -0.030 0.000 0.750 360 E HN 0.425 nan 8.360 nan 0.000 0.458 361 Q N -0.272 119.527 119.800 -0.002 0.000 2.083 361 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 361 Q C 2.058 178.088 176.000 0.050 0.000 0.969 361 Q CA 0.755 56.604 55.803 0.077 0.000 0.838 361 Q CB -0.108 28.764 28.738 0.224 0.000 0.900 361 Q HN 0.183 nan 8.270 nan 0.000 0.436 362 L N 1.438 122.684 121.223 0.037 0.000 2.083 362 L HA -0.157 4.183 4.340 0.000 0.000 0.209 362 L C 1.743 178.605 176.870 -0.013 0.000 1.083 362 L CA 1.790 56.654 54.840 0.039 0.000 0.752 362 L CB -0.285 41.798 42.059 0.040 0.000 0.899 362 L HN 0.144 nan 8.230 nan 0.000 0.433 363 E N -0.721 119.442 120.200 -0.060 0.000 2.118 363 E HA -0.225 4.125 4.350 0.000 0.000 0.195 363 E C 2.106 178.602 176.600 -0.173 0.000 0.992 363 E CA 1.282 57.621 56.400 -0.101 0.000 0.804 363 E CB -0.076 29.564 29.700 -0.101 0.000 0.741 363 E HN 0.496 nan 8.360 nan 0.000 0.458 364 R N 0.308 120.637 120.500 -0.285 0.000 2.280 364 R HA 0.156 4.496 4.340 0.000 0.000 0.195 364 R C 0.757 176.909 176.300 -0.248 0.000 0.935 364 R CA -0.245 55.567 56.100 -0.480 0.000 1.033 364 R CB -0.015 29.583 30.300 -1.170 0.000 0.964 364 R HN 0.139 nan 8.270 nan 0.000 0.489 365 L N 1.014 122.229 121.223 -0.014 0.000 2.601 365 L HA -0.034 4.306 4.340 0.000 0.000 0.277 365 L C 0.864 177.778 176.870 0.072 0.000 1.219 365 L CA 1.168 56.114 54.840 0.176 0.000 0.915 365 L CB 0.384 42.544 42.059 0.169 0.000 1.160 365 L HN 0.518 nan 8.230 nan 0.000 0.494 366 G N 2.550 111.424 108.800 0.124 0.000 2.234 366 G HA2 -0.310 3.650 3.960 0.000 0.000 0.235 366 G HA3 -0.310 3.650 3.960 0.000 0.000 0.235 366 G C 0.297 175.183 174.900 -0.025 0.000 0.997 366 G CA 0.260 45.383 45.100 0.038 0.000 0.623 366 G HN 0.838 nan 8.290 nan 0.000 0.514 367 E N 2.341 122.532 120.200 -0.015 0.000 2.480 367 E HA 0.308 4.658 4.350 0.000 0.000 0.258 367 E C -2.099 174.530 176.600 0.050 0.000 0.984 367 E CA -1.377 55.012 56.400 -0.019 0.000 0.930 367 E CB 0.453 30.133 29.700 -0.033 0.000 0.936 367 E HN 0.195 nan 8.360 nan 0.000 0.466 368 P HA -0.090 nan 4.420 nan 0.000 0.263 368 P C -0.983 176.313 177.300 -0.006 0.000 1.195 368 P CA 0.639 63.651 63.100 -0.147 0.000 0.762 368 P CB -0.012 31.598 31.700 -0.149 0.000 0.799 369 Y N -0.620 119.740 120.300 0.101 0.000 4.936 369 Y HA -0.271 4.279 4.550 0.000 0.000 0.260 369 Y C 0.522 176.481 175.900 0.100 0.000 0.928 369 Y CA -0.003 58.143 58.100 0.077 0.000 1.869 369 Y CB -2.542 35.960 38.460 0.069 0.000 1.344 369 Y HN 0.291 nan 8.280 nan 0.000 0.521 370 F N 2.575 122.578 119.950 0.089 0.000 2.444 370 F HA 0.546 5.073 4.527 0.000 0.000 0.360 370 F C 0.301 176.123 175.800 0.036 0.000 1.106 370 F CA 0.307 58.341 58.000 0.056 0.000 1.170 370 F CB 1.085 40.101 39.000 0.028 0.000 1.113 370 F HN -0.055 nan 8.300 nan 0.000 0.521 371 T N 3.460 117.570 114.554 -0.741 0.000 2.956 371 T HA 0.285 4.635 4.350 0.000 0.000 0.312 371 T C 0.416 174.747 174.700 -0.614 0.000 1.151 371 T CA -0.009 61.700 62.100 -0.652 0.000 1.024 371 T CB 1.266 69.980 68.868 -0.257 0.000 1.140 371 T HN 0.684 nan 8.240 nan 0.000 0.473 372 T N 0.959 115.220 114.554 -0.489 0.000 3.144 372 T HA 0.307 4.657 4.350 0.000 0.000 0.249 372 T C 0.915 175.526 174.700 -0.148 0.000 1.089 372 T CA -0.043 61.902 62.100 -0.258 0.000 0.989 372 T CB -0.155 68.611 68.868 -0.170 0.000 0.992 372 T HN 0.591 nan 8.240 nan 0.000 0.540 373 K N 1.146 121.457 120.400 -0.148 0.000 2.397 373 K HA 0.444 4.764 4.320 0.000 0.000 0.202 373 K C 1.598 178.156 176.600 -0.071 0.000 1.022 373 K CA -0.019 56.212 56.287 -0.093 0.000 1.141 373 K CB 0.267 32.714 32.500 -0.087 0.000 0.857 373 K HN 0.441 nan 8.250 nan 0.000 0.514 374 G N 1.067 109.824 108.800 -0.072 0.000 2.611 374 G HA2 -0.384 3.576 3.960 0.000 0.000 0.301 374 G HA3 -0.384 3.576 3.960 0.000 0.000 0.301 374 G C 0.924 175.799 174.900 -0.041 0.000 1.233 374 G CA 0.209 45.280 45.100 -0.048 0.000 0.993 374 G HN 0.017 nan 8.290 nan 0.000 0.553 375 V N 1.251 121.145 119.914 -0.033 0.000 2.568 375 V HA -0.104 4.016 4.120 0.000 0.000 0.253 375 V C 2.676 178.750 176.094 -0.034 0.000 1.072 375 V CA 3.026 65.308 62.300 -0.030 0.000 1.084 375 V CB -0.358 31.448 31.823 -0.027 0.000 0.676 375 V HN 0.600 nan 8.190 nan 0.000 0.469 376 K N -0.396 119.981 120.400 -0.039 0.000 2.379 376 K HA 0.156 4.476 4.320 0.000 0.000 0.194 376 K C 1.048 177.618 176.600 -0.050 0.000 1.031 376 K CA 0.293 56.555 56.287 -0.043 0.000 1.037 376 K CB 0.214 32.690 32.500 -0.041 0.000 0.824 376 K HN 0.520 nan 8.250 nan 0.000 0.516 377 G N 0.529 109.296 108.800 -0.055 0.000 2.503 377 G HA2 0.107 4.067 3.960 0.000 0.000 0.257 377 G HA3 0.107 4.067 3.960 0.000 0.000 0.257 377 G C 0.781 175.652 174.900 -0.049 0.000 1.214 377 G CA -0.229 44.831 45.100 -0.067 0.000 0.839 377 G HN 0.166 nan 8.290 nan 0.000 0.559 378 T N -2.389 112.130 114.554 -0.058 0.000 3.026 378 T HA 0.322 4.672 4.350 0.000 0.000 0.245 378 T C 1.839 176.524 174.700 -0.025 0.000 1.004 378 T CA 1.189 63.267 62.100 -0.037 0.000 1.069 378 T CB -0.017 68.788 68.868 -0.105 0.000 1.005 378 T HN 2.076 nan 8.240 nan 0.000 0.472 379 G N 1.504 110.266 108.800 -0.063 0.000 2.198 379 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 379 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 379 G C 0.448 175.300 174.900 -0.081 0.000 1.025 379 G CA 0.631 45.701 45.100 -0.051 0.000 0.769 379 G HN 0.611 nan 8.290 nan 0.000 0.507 380 L N -0.937 120.230 121.223 -0.095 0.000 2.920 380 L HA 0.322 4.662 4.340 0.000 0.000 0.257 380 L C 2.619 179.510 176.870 0.034 0.000 1.150 380 L CA 0.624 55.420 54.840 -0.073 0.000 0.959 380 L CB 0.042 42.005 42.059 -0.161 0.000 1.321 380 L HN 0.239 nan 8.230 nan 0.000 0.555 381 G N 0.604 109.407 108.800 0.005 0.000 2.433 381 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 381 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 381 G C 1.481 176.434 174.900 0.088 0.000 1.186 381 G CA 0.533 45.659 45.100 0.043 0.000 0.779 381 G HN 0.034 nan 8.290 nan 0.000 0.543 382 M N 0.171 119.830 119.600 0.097 0.000 2.254 382 M HA 0.207 4.687 4.480 0.000 0.000 0.265 382 M C 2.419 178.851 176.300 0.221 0.000 1.066 382 M CA 0.621 56.017 55.300 0.160 0.000 1.123 382 M CB -0.931 31.786 32.600 0.194 0.000 1.388 382 M HN 0.370 nan 8.290 nan 0.000 0.425 383 M N -0.212 119.477 119.600 0.147 0.000 2.082 383 M HA -0.219 4.261 4.480 0.000 0.000 0.258 383 M C 1.903 178.291 176.300 0.147 0.000 1.069 383 M CA 1.775 57.146 55.300 0.118 0.000 1.102 383 M CB -0.129 32.503 32.600 0.053 0.000 1.336 383 M HN 0.050 nan 8.290 nan 0.000 0.404 384 V N -0.075 119.927 119.914 0.147 0.000 2.358 384 V HA -0.236 3.884 4.120 0.000 0.000 0.246 384 V C 2.386 178.549 176.094 0.114 0.000 1.047 384 V CA 1.609 63.986 62.300 0.128 0.000 1.035 384 V CB -0.384 31.548 31.823 0.182 0.000 0.658 384 V HN 0.432 nan 8.190 nan 0.000 0.452 385 V N -1.122 118.858 119.914 0.109 0.000 2.287 385 V HA -0.319 3.802 4.120 0.000 0.000 0.248 385 V C 2.149 178.248 176.094 0.009 0.000 1.053 385 V CA 2.322 64.645 62.300 0.038 0.000 1.027 385 V CB -0.775 31.041 31.823 -0.011 0.000 0.646 385 V HN 0.544 nan 8.190 nan 0.000 0.447 386 Y N 0.585 120.910 120.300 0.042 0.000 2.181 386 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 386 Y C 2.740 178.663 175.900 0.038 0.000 1.146 386 Y CA 1.717 59.840 58.100 0.038 0.000 1.164 386 Y CB -0.253 38.223 38.460 0.026 0.000 0.982 386 Y HN 0.144 nan 8.280 nan 0.000 0.515 387 R N -0.328 120.284 120.500 0.188 0.000 2.092 387 R HA -0.103 4.237 4.340 0.000 0.000 0.231 387 R C 2.151 178.500 176.300 0.082 0.000 1.119 387 R CA 1.591 57.761 56.100 0.116 0.000 0.970 387 R CB -0.629 29.721 30.300 0.082 0.000 0.864 387 R HN 0.394 nan 8.270 nan 0.000 0.440 388 I N 0.838 121.453 120.570 0.075 0.000 2.163 388 I HA -0.248 3.922 4.170 0.000 0.000 0.240 388 I C 2.240 178.394 176.117 0.062 0.000 1.081 388 I CA 0.946 62.286 61.300 0.067 0.000 1.353 388 I CB -0.237 37.809 38.000 0.077 0.000 1.054 388 I HN 0.022 nan 8.210 nan 0.000 0.407 389 I N 0.853 121.452 120.570 0.048 0.000 2.208 389 I HA -0.300 3.870 4.170 0.000 0.000 0.245 389 I C 2.546 178.687 176.117 0.040 0.000 1.097 389 I CA 1.569 62.889 61.300 0.032 0.000 1.363 389 I CB -1.293 36.689 38.000 -0.029 0.000 1.051 389 I HN 0.406 nan 8.210 nan 0.000 0.413 390 E N 1.062 121.300 120.200 0.063 0.000 2.058 390 E HA -0.251 4.100 4.350 0.000 0.000 0.194 390 E C 2.273 178.900 176.600 0.046 0.000 0.997 390 E CA 2.159 58.600 56.400 0.069 0.000 0.801 390 E CB 0.077 29.835 29.700 0.097 0.000 0.746 390 E HN 0.543 nan 8.360 nan 0.000 0.450 391 S N -0.128 115.597 115.700 0.042 0.000 2.447 391 S HA -0.097 4.373 4.470 0.000 0.000 0.233 391 S C 1.771 176.379 174.600 0.012 0.000 1.006 391 S CA 0.918 59.135 58.200 0.027 0.000 0.957 391 S CB -0.184 63.033 63.200 0.028 0.000 0.773 391 S HN 0.274 nan 8.310 nan 0.000 0.507 392 M N 1.366 120.972 119.600 0.009 0.000 2.505 392 M HA 0.259 4.739 4.480 0.000 0.000 0.230 392 M C -0.269 176.022 176.300 -0.016 0.000 1.153 392 M CA -0.157 55.132 55.300 -0.018 0.000 0.997 392 M CB -0.279 32.299 32.600 -0.036 0.000 1.606 392 M HN 0.163 nan 8.290 nan 0.000 0.481 393 N N 1.207 119.908 118.700 0.003 0.000 2.735 393 N HA -0.117 4.623 4.740 0.000 0.000 0.248 393 N C -0.088 175.430 175.510 0.013 0.000 1.083 393 N CA 0.914 53.968 53.050 0.007 0.000 0.703 393 N CB -1.401 37.084 38.487 -0.004 0.000 1.005 393 N HN 0.610 nan 8.380 nan 0.000 0.550 394 G N -1.042 107.773 108.800 0.025 0.000 2.667 394 G HA2 0.791 4.751 3.960 0.000 0.000 0.310 394 G HA3 0.791 4.751 3.960 0.000 0.000 0.310 394 G C 0.043 174.981 174.900 0.064 0.000 1.259 394 G CA 0.301 45.427 45.100 0.044 0.000 1.019 394 G HN 0.265 nan 8.290 nan 0.000 0.496 395 T N -2.830 111.784 114.554 0.101 0.000 2.865 395 T HA 0.736 5.086 4.350 0.000 0.000 0.294 395 T C -0.792 173.987 174.700 0.133 0.000 1.119 395 T CA -0.719 61.450 62.100 0.115 0.000 1.007 395 T CB 1.774 70.708 68.868 0.111 0.000 1.225 395 T HN 0.436 nan 8.240 nan 0.000 0.515 396 I N 0.471 121.105 120.570 0.106 0.000 2.533 396 I HA 0.576 4.746 4.170 0.000 0.000 0.290 396 I C -0.367 175.837 176.117 0.146 0.000 1.056 396 I CA -0.922 60.406 61.300 0.046 0.000 1.057 396 I CB 2.491 40.347 38.000 -0.240 0.000 1.240 396 I HN 0.603 nan 8.210 nan 0.000 0.423 397 R N 6.410 127.009 120.500 0.165 0.000 2.534 397 R HA 0.758 5.098 4.340 0.000 0.000 0.301 397 R C -1.641 174.724 176.300 0.108 0.000 0.961 397 R CA -0.517 55.681 56.100 0.164 0.000 0.871 397 R CB 1.694 32.129 30.300 0.225 0.000 1.170 397 R HN 0.601 nan 8.270 nan 0.000 0.446 398 I N 3.126 123.758 120.570 0.104 0.000 2.465 398 I HA 0.326 4.496 4.170 0.000 0.000 0.291 398 I C -0.435 175.723 176.117 0.070 0.000 1.014 398 I CA -0.711 60.637 61.300 0.080 0.000 1.093 398 I CB 2.180 40.237 38.000 0.095 0.000 1.267 398 I HN 0.510 nan 8.210 nan 0.000 0.431 399 E N 4.155 124.388 120.200 0.056 0.000 2.183 399 E HA 0.610 4.960 4.350 0.000 0.000 0.271 399 E C -1.114 175.510 176.600 0.041 0.000 0.919 399 E CA -0.585 55.844 56.400 0.047 0.000 0.781 399 E CB 2.587 32.313 29.700 0.043 0.000 1.140 399 E HN 0.458 nan 8.360 nan 0.000 0.402 400 S N 2.130 117.853 115.700 0.039 0.000 2.541 400 S HA 0.356 4.826 4.470 0.000 0.000 0.271 400 S C -1.688 172.931 174.600 0.032 0.000 1.133 400 S CA -0.678 57.542 58.200 0.033 0.000 0.876 400 S CB 1.581 64.802 63.200 0.035 0.000 1.105 400 S HN 0.556 nan 8.310 nan 0.000 0.470 401 E N 3.430 123.644 120.200 0.022 0.000 2.274 401 E HA 0.375 4.725 4.350 0.000 0.000 0.269 401 E C -0.744 175.837 176.600 -0.031 0.000 0.891 401 E CA -0.622 55.792 56.400 0.024 0.000 0.784 401 E CB 1.268 31.000 29.700 0.053 0.000 1.225 401 E HN 0.765 nan 8.360 nan 0.000 0.412 402 I N 5.342 125.851 120.570 -0.103 0.000 2.996 402 I HA -0.191 3.979 4.170 0.000 0.000 0.310 402 I C 0.012 175.945 176.117 -0.307 0.000 1.225 402 I CA 1.339 62.449 61.300 -0.317 0.000 1.442 402 I CB -0.071 37.642 38.000 -0.479 0.000 1.334 402 I HN 0.992 nan 8.210 nan 0.000 0.550 403 H N 2.886 121.936 119.070 -0.035 0.000 3.641 403 H HA -0.238 4.318 4.556 0.000 0.000 0.193 403 H C 1.024 176.341 175.328 -0.018 0.000 1.013 403 H CA 1.553 57.581 56.048 -0.033 0.000 1.212 403 H CB -1.012 28.717 29.762 -0.054 0.000 1.089 403 H HN 0.655 nan 8.280 nan 0.000 0.339 404 K N -0.003 120.436 120.400 0.065 0.000 2.344 404 K HA 0.429 4.749 4.320 0.000 0.000 0.200 404 K C 1.178 177.797 176.600 0.031 0.000 1.132 404 K CA 0.624 56.941 56.287 0.049 0.000 0.935 404 K CB 1.691 34.219 32.500 0.046 0.000 1.089 404 K HN 0.344 nan 8.250 nan 0.000 0.496 405 G N 0.178 108.991 108.800 0.020 0.000 2.325 405 G HA2 -0.005 3.955 3.960 0.000 0.000 0.285 405 G HA3 -0.005 3.955 3.960 0.000 0.000 0.285 405 G C -1.359 173.550 174.900 0.016 0.000 1.303 405 G CA -0.925 44.185 45.100 0.016 0.000 0.970 405 G HN -0.063 nan 8.290 nan 0.000 0.490 406 T N 0.323 114.887 114.554 0.017 0.000 2.952 406 T HA 0.705 5.055 4.350 0.000 0.000 0.305 406 T C -0.854 173.857 174.700 0.019 0.000 1.064 406 T CA -0.276 61.837 62.100 0.021 0.000 1.008 406 T CB 1.973 70.855 68.868 0.023 0.000 1.078 406 T HN 0.733 nan 8.240 nan 0.000 0.459 407 T N 2.366 116.933 114.554 0.022 0.000 2.815 407 T HA 0.504 4.855 4.350 0.000 0.000 0.289 407 T C -0.309 174.402 174.700 0.018 0.000 1.000 407 T CA -0.494 61.616 62.100 0.018 0.000 0.958 407 T CB 0.966 69.845 68.868 0.018 0.000 0.944 407 T HN 0.373 nan 8.240 nan 0.000 0.442 408 V N 3.460 123.377 119.914 0.004 0.000 2.370 408 V HA 0.450 4.570 4.120 0.000 0.000 0.279 408 V C 0.197 176.264 176.094 -0.045 0.000 1.029 408 V CA -0.576 61.718 62.300 -0.011 0.000 0.870 408 V CB 1.488 33.298 31.823 -0.022 0.000 0.984 408 V HN 0.913 nan 8.190 nan 0.000 0.451 409 S N 6.078 121.742 115.700 -0.060 0.000 2.474 409 S HA 0.640 5.110 4.470 0.000 0.000 0.321 409 S C -0.338 174.104 174.600 -0.263 0.000 1.080 409 S CA -0.323 57.764 58.200 -0.188 0.000 1.106 409 S CB 0.757 63.862 63.200 -0.160 0.000 0.984 409 S HN 0.541 nan 8.310 nan 0.000 0.464 410 I N 3.749 124.128 120.570 -0.318 0.000 2.336 410 I HA 0.373 4.543 4.170 0.000 0.000 0.292 410 I C -1.109 174.795 176.117 -0.355 0.000 0.991 410 I CA -0.615 60.551 61.300 -0.224 0.000 1.227 410 I CB 0.878 38.818 38.000 -0.099 0.000 1.366 410 I HN 0.549 nan 8.210 nan 0.000 0.466 411 Y N 6.587 126.878 120.300 -0.015 0.000 2.352 411 Y HA 0.691 5.241 4.550 0.000 0.000 0.339 411 Y C -0.275 175.607 175.900 -0.031 0.000 0.992 411 Y CA -0.653 57.432 58.100 -0.025 0.000 1.100 411 Y CB 1.434 39.880 38.460 -0.024 0.000 1.192 411 Y HN 0.309 nan 8.280 nan 0.000 0.458 412 L N 4.888 126.161 121.223 0.084 0.000 2.388 412 L HA 0.568 4.909 4.340 0.000 0.000 0.264 412 L C -2.678 174.187 176.870 -0.010 0.000 0.998 412 L CA -2.533 52.314 54.840 0.012 0.000 0.817 412 L CB 2.726 44.753 42.059 -0.052 0.000 1.338 412 L HN 0.361 nan 8.230 nan 0.000 0.414 413 P HA 0.042 nan 4.420 nan 0.000 0.267 413 P C -0.661 176.609 177.300 -0.050 0.000 1.205 413 P CA -0.279 62.801 63.100 -0.033 0.000 0.765 413 P CB 0.477 32.157 31.700 -0.033 0.000 0.828 414 L N 3.728 124.922 121.223 -0.048 0.000 2.477 414 L HA 0.358 4.698 4.340 0.000 0.000 0.272 414 L C 0.091 176.945 176.870 -0.026 0.000 1.157 414 L CA 0.014 54.827 54.840 -0.046 0.000 0.889 414 L CB -0.377 41.648 42.059 -0.058 0.000 1.158 414 L HN 0.390 nan 8.230 nan 0.000 0.473 415 A N 4.282 127.090 122.820 -0.020 0.000 2.363 415 A HA 0.589 4.909 4.320 0.000 0.000 0.270 415 A C 0.155 177.743 177.584 0.008 0.000 1.121 415 A CA -0.116 51.912 52.037 -0.015 0.000 0.800 415 A CB 0.677 19.659 19.000 -0.030 0.000 1.052 415 A HN 0.793 nan 8.150 nan 0.000 0.493 416 S N 0.000 115.702 115.700 0.004 0.000 2.498 416 S HA 0.000 4.470 4.470 0.000 0.000 0.327 416 S CA 0.000 58.207 58.200 0.012 0.000 1.107 416 S CB 0.000 63.205 63.200 0.009 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517