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 2hwr_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIXXXX XXXXQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH P 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.597 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.846 116.541 115.700 -0.009 0.000 2.400 208 S HA -0.208 4.298 4.470 0.061 0.000 0.232 208 S C 1.765 176.362 174.600 -0.006 0.000 1.025 208 S CA 1.373 59.566 58.200 -0.011 0.000 0.993 208 S CB -0.087 63.104 63.200 -0.015 0.000 0.808 208 S HN 0.587 nan 8.310 nan 0.000 0.478 209 A N 2.619 125.437 122.820 -0.003 0.000 1.873 209 A HA -0.148 4.208 4.320 0.061 0.000 0.215 209 A C 1.858 179.445 177.584 0.006 0.000 1.186 209 A CA 1.624 53.661 52.037 0.001 0.000 0.616 209 A CB -0.797 18.203 19.000 0.001 0.000 0.823 209 A HN 0.355 nan 8.150 nan 0.000 0.442 210 D N 0.199 120.601 120.400 0.004 0.000 2.158 210 D HA -0.156 4.520 4.640 0.061 0.000 0.197 210 D C 1.809 178.117 176.300 0.013 0.000 0.995 210 D CA 1.197 55.200 54.000 0.006 0.000 0.846 210 D CB -0.349 40.453 40.800 0.002 0.000 0.941 210 D HN 0.485 nan 8.370 nan 0.000 0.456 211 L N 0.141 121.370 121.223 0.011 0.000 2.240 211 L HA -0.026 4.350 4.340 0.061 0.000 0.211 211 L C 2.407 179.292 176.870 0.025 0.000 1.106 211 L CA 0.471 55.321 54.840 0.016 0.000 0.793 211 L CB -0.059 42.002 42.059 0.003 0.000 0.927 211 L HN -0.113 nan 8.230 nan 0.000 0.446 212 R N 0.427 120.938 120.500 0.018 0.000 2.062 212 R HA 0.011 4.387 4.340 0.061 0.000 0.229 212 R C 2.343 178.668 176.300 0.042 0.000 1.128 212 R CA 1.385 57.497 56.100 0.020 0.000 0.960 212 R CB -1.035 29.269 30.300 0.007 0.000 0.855 212 R HN 0.284 nan 8.270 nan 0.000 0.432 213 A N 1.492 124.338 122.820 0.043 0.000 1.902 213 A HA -0.140 4.216 4.320 0.061 0.000 0.217 213 A C 2.201 179.842 177.584 0.096 0.000 1.181 213 A CA 1.196 53.271 52.037 0.062 0.000 0.623 213 A CB -0.594 18.428 19.000 0.037 0.000 0.818 213 A HN 0.209 nan 8.150 nan 0.000 0.443 214 L N -0.011 121.259 121.223 0.078 0.000 1.989 214 L HA -0.148 4.228 4.340 0.061 0.000 0.211 214 L C 2.697 179.670 176.870 0.172 0.000 1.071 214 L CA 2.398 57.309 54.840 0.118 0.000 0.749 214 L CB -1.012 41.096 42.059 0.081 0.000 0.890 214 L HN 0.373 nan 8.230 nan 0.000 0.431 215 A N -0.399 122.496 122.820 0.125 0.000 1.873 215 A HA -0.353 4.003 4.320 0.061 0.000 0.218 215 A C 2.470 180.151 177.584 0.162 0.000 1.193 215 A CA 2.470 54.583 52.037 0.125 0.000 0.629 215 A CB -0.847 18.193 19.000 0.067 0.000 0.826 215 A HN 0.565 nan 8.150 nan 0.000 0.447 216 K N -1.221 119.266 120.400 0.144 0.000 2.020 216 K HA -0.307 4.050 4.320 0.061 0.000 0.212 216 K C 2.065 178.806 176.600 0.235 0.000 1.050 216 K CA 2.211 58.604 56.287 0.177 0.000 0.929 216 K CB -0.425 32.153 32.500 0.130 0.000 0.714 216 K HN 0.731 nan 8.250 nan 0.000 0.443 217 H N 0.358 119.503 119.070 0.124 0.000 2.319 217 H HA -0.108 4.486 4.556 0.062 0.000 0.299 217 H C 1.931 177.348 175.328 0.149 0.000 1.092 217 H CA 2.252 58.368 56.048 0.113 0.000 1.302 217 H CB -0.245 29.561 29.762 0.073 0.000 1.373 217 H HN 0.194 nan 8.280 nan 0.000 0.497 218 L N -0.668 120.636 121.223 0.136 0.000 2.081 218 L HA -0.237 4.139 4.340 0.061 0.000 0.212 218 L C 2.353 179.375 176.870 0.254 0.000 1.080 218 L CA 1.721 56.661 54.840 0.166 0.000 0.754 218 L CB -0.647 41.566 42.059 0.256 0.000 0.893 218 L HN 0.398 nan 8.230 nan 0.000 0.433 219 Y N 0.854 121.213 120.300 0.099 0.000 2.263 219 Y HA -0.227 4.354 4.550 0.052 0.000 0.292 219 Y C 2.261 178.252 175.900 0.151 0.000 1.130 219 Y CA 1.519 59.668 58.100 0.082 0.000 1.179 219 Y CB -0.196 38.279 38.460 0.026 0.000 0.998 219 Y HN 0.190 nan 8.280 nan 0.000 0.532 220 D N -0.399 120.002 120.400 0.002 0.000 2.117 220 D HA -0.161 4.515 4.640 0.061 0.000 0.197 220 D C 2.309 178.562 176.300 -0.078 0.000 0.987 220 D CA 1.754 55.703 54.000 -0.085 0.000 0.829 220 D CB -0.295 40.509 40.800 0.008 0.000 0.961 220 D HN 0.386 nan 8.370 nan 0.000 0.460 221 S N 0.164 115.832 115.700 -0.052 0.000 2.356 221 S HA -0.202 4.304 4.470 0.061 0.000 0.223 221 S C 1.913 176.605 174.600 0.153 0.000 1.032 221 S CA 0.753 58.960 58.200 0.012 0.000 1.005 221 S CB -0.669 62.507 63.200 -0.042 0.000 0.867 221 S HN 0.352 nan 8.310 nan 0.000 0.449 222 Y N 2.414 122.788 120.300 0.123 0.000 2.151 222 Y HA -0.214 4.364 4.550 0.047 0.000 0.284 222 Y C 1.953 177.813 175.900 -0.067 0.000 1.166 222 Y CA 1.268 59.353 58.100 -0.025 0.000 1.163 222 Y CB -0.395 38.022 38.460 -0.072 0.000 0.974 222 Y HN 0.096 nan 8.280 nan 0.000 0.511 223 I N 0.881 121.429 120.570 -0.037 0.000 2.208 223 I HA -0.307 3.899 4.170 0.061 0.000 0.245 223 I C 2.214 178.242 176.117 -0.149 0.000 1.097 223 I CA 1.584 62.799 61.300 -0.142 0.000 1.363 223 I CB -1.188 36.674 38.000 -0.230 0.000 1.051 223 I HN 0.328 nan 8.210 nan 0.000 0.413 224 K N -0.015 120.297 120.400 -0.148 0.000 2.062 224 K HA -0.054 4.302 4.320 0.061 0.000 0.205 224 K C 2.256 178.709 176.600 -0.245 0.000 1.051 224 K CA 1.420 57.614 56.287 -0.155 0.000 0.941 224 K CB -0.119 32.306 32.500 -0.125 0.000 0.719 224 K HN 0.163 nan 8.250 nan 0.000 0.440 225 S N 0.333 115.795 115.700 -0.396 0.000 2.387 225 S HA 0.001 4.507 4.470 0.061 0.000 0.226 225 S C 0.201 174.290 174.600 -0.851 0.000 1.026 225 S CA 0.873 58.640 58.200 -0.721 0.000 0.972 225 S CB 0.035 62.576 63.200 -1.098 0.000 0.814 225 S HN 0.104 nan 8.310 nan 0.000 0.477 226 F N 1.503 121.267 119.950 -0.310 0.000 2.532 226 F HA 0.381 4.954 4.527 0.077 0.000 0.365 226 F C -1.764 173.882 175.800 -0.256 0.000 1.112 226 F CA -2.477 55.320 58.000 -0.338 0.000 1.082 226 F CB 1.212 39.870 39.000 -0.569 0.000 1.319 226 F HN -0.060 nan 8.300 nan 0.000 0.457 227 P HA -0.122 nan 4.420 nan 0.000 0.218 227 P C 0.404 177.708 177.300 0.006 0.000 1.149 227 P CA 0.872 63.958 63.100 -0.023 0.000 0.817 227 P CB 0.817 32.503 31.700 -0.023 0.000 0.785 228 L N 1.984 123.218 121.223 0.019 0.000 2.270 228 L HA 0.299 4.675 4.340 0.061 0.000 0.286 228 L C 0.246 177.131 176.870 0.025 0.000 1.059 228 L CA -0.522 54.336 54.840 0.030 0.000 0.839 228 L CB 0.150 42.231 42.059 0.036 0.000 1.221 228 L HN -0.078 nan 8.230 nan 0.000 0.431 229 T N 0.141 114.726 114.554 0.052 0.000 2.902 229 T HA 0.263 4.649 4.350 0.061 0.000 0.280 229 T C 1.149 175.919 174.700 0.116 0.000 0.992 229 T CA -0.396 61.762 62.100 0.097 0.000 1.015 229 T CB 1.193 70.154 68.868 0.155 0.000 1.044 229 T HN 0.617 nan 8.240 nan 0.000 0.520 230 K N 0.816 121.311 120.400 0.158 0.000 2.034 230 K HA -0.215 4.141 4.320 0.061 0.000 0.214 230 K C 2.480 179.151 176.600 0.118 0.000 1.051 230 K CA 1.812 58.182 56.287 0.138 0.000 0.931 230 K CB -1.011 31.582 32.500 0.154 0.000 0.715 230 K HN 0.755 nan 8.250 nan 0.000 0.446 231 A N 1.176 124.073 122.820 0.128 0.000 1.892 231 A HA -0.262 4.094 4.320 0.061 0.000 0.218 231 A C 1.976 179.612 177.584 0.086 0.000 1.188 231 A CA 2.195 54.294 52.037 0.103 0.000 0.631 231 A CB -0.545 18.524 19.000 0.115 0.000 0.822 231 A HN 0.398 nan 8.150 nan 0.000 0.447 232 K N -0.668 119.785 120.400 0.088 0.000 2.057 232 K HA -0.048 4.308 4.320 0.061 0.000 0.207 232 K C 2.283 178.927 176.600 0.074 0.000 1.049 232 K CA 1.149 57.480 56.287 0.073 0.000 0.931 232 K CB -0.289 32.252 32.500 0.068 0.000 0.714 232 K HN 0.470 nan 8.250 nan 0.000 0.440 233 A N 1.252 124.122 122.820 0.083 0.000 1.929 233 A HA -0.083 4.273 4.320 0.061 0.000 0.216 233 A C 1.951 179.590 177.584 0.090 0.000 1.176 233 A CA 0.947 53.039 52.037 0.091 0.000 0.628 233 A CB -0.130 18.928 19.000 0.097 0.000 0.816 233 A HN 0.066 nan 8.150 nan 0.000 0.444 234 R N 0.204 120.754 120.500 0.083 0.000 2.092 234 R HA 0.040 4.416 4.340 0.061 0.000 0.231 234 R C 2.331 178.664 176.300 0.054 0.000 1.119 234 R CA 1.288 57.431 56.100 0.072 0.000 0.970 234 R CB -1.602 28.737 30.300 0.065 0.000 0.864 234 R HN 0.498 nan 8.270 nan 0.000 0.440 235 A N 1.357 124.208 122.820 0.052 0.000 1.873 235 A HA -0.179 4.177 4.320 0.061 0.000 0.218 235 A C 2.310 179.914 177.584 0.032 0.000 1.193 235 A CA 1.775 53.835 52.037 0.039 0.000 0.629 235 A CB -0.677 18.348 19.000 0.041 0.000 0.826 235 A HN 0.242 nan 8.150 nan 0.000 0.447 236 I N -0.497 120.099 120.570 0.044 0.000 2.226 236 I HA -0.243 3.963 4.170 0.061 0.000 0.245 236 I C 2.335 178.462 176.117 0.016 0.000 1.100 236 I CA 1.014 62.337 61.300 0.038 0.000 1.374 236 I CB -0.374 37.666 38.000 0.066 0.000 1.057 236 I HN 0.274 nan 8.210 nan 0.000 0.413 237 L N 0.020 121.268 121.223 0.042 0.000 2.079 237 L HA -0.192 4.184 4.340 0.061 0.000 0.210 237 L C 2.297 179.151 176.870 -0.028 0.000 1.081 237 L CA 1.397 56.249 54.840 0.021 0.000 0.752 237 L CB -0.916 41.197 42.059 0.091 0.000 0.896 237 L HN 0.336 nan 8.230 nan 0.000 0.433 238 T N -1.429 113.121 114.554 -0.007 0.000 3.311 238 T HA 0.301 4.688 4.350 0.061 0.000 0.202 238 T C 0.934 175.618 174.700 -0.028 0.000 0.880 238 T CA 0.608 62.699 62.100 -0.015 0.000 2.029 238 T CB -0.154 68.715 68.868 0.002 0.000 1.693 238 T HN 0.328 nan 8.240 nan 0.000 0.438 239 G N 1.111 109.903 108.800 -0.013 0.000 4.003 239 G HA2 0.248 4.244 3.960 0.061 0.000 0.234 239 G HA3 0.248 4.244 3.960 0.061 0.000 0.234 239 G C -0.589 174.308 174.900 -0.003 0.000 3.841 239 G CA -0.762 44.329 45.100 -0.014 0.000 0.584 239 G HN 0.239 nan 8.290 nan 0.000 0.240 240 K N 0.781 121.185 120.400 0.006 0.000 2.319 240 K HA 0.475 4.831 4.320 0.061 0.000 0.265 240 K C 1.397 178.003 176.600 0.010 0.000 1.000 240 K CA 0.865 57.158 56.287 0.010 0.000 0.943 240 K CB 0.614 33.124 32.500 0.018 0.000 0.950 240 K HN 0.562 nan 8.250 nan 0.000 0.485 241 T N 0.717 115.277 114.554 0.010 0.000 3.290 241 T HA -0.224 4.163 4.350 0.061 0.000 0.422 241 T C -0.172 174.534 174.700 0.010 0.000 0.771 241 T CA 0.855 62.961 62.100 0.011 0.000 2.100 241 T CB -1.504 67.373 68.868 0.015 0.000 1.676 241 T HN 0.625 nan 8.240 nan 0.000 0.613 242 T N 2.194 116.751 114.554 0.005 0.000 2.769 242 T HA 0.414 4.801 4.350 0.061 0.000 0.293 242 T C 0.901 175.604 174.700 0.005 0.000 0.931 242 T CA 0.286 62.388 62.100 0.002 0.000 1.139 242 T CB 0.257 69.121 68.868 -0.007 0.000 0.881 242 T HN 0.828 nan 8.240 nan 0.000 0.532 243 D N 3.358 123.764 120.400 0.010 0.000 2.006 243 D HA -0.015 4.661 4.640 0.061 0.000 0.470 243 D C 0.577 176.889 176.300 0.020 0.000 0.943 243 D CA -0.077 53.931 54.000 0.014 0.000 0.970 243 D CB 0.053 40.862 40.800 0.015 0.000 1.599 243 D HN 0.648 nan 8.370 nan 0.000 0.516 244 K N 0.925 121.340 120.400 0.024 0.000 2.826 244 K HA 0.376 4.732 4.320 0.061 0.000 0.206 244 K C -0.343 176.283 176.600 0.043 0.000 1.116 244 K CA -0.432 55.876 56.287 0.035 0.000 1.045 244 K CB 0.810 33.332 32.500 0.036 0.000 0.758 244 K HN -0.199 nan 8.250 nan 0.000 0.465 245 S N 4.594 120.313 115.700 0.032 0.000 2.784 245 S HA 0.008 4.515 4.470 0.061 0.000 0.322 245 S C -1.641 172.993 174.600 0.057 0.000 1.234 245 S CA -0.470 57.745 58.200 0.025 0.000 1.064 245 S CB -0.212 62.988 63.200 0.001 0.000 0.787 245 S HN 0.385 nan 8.310 nan 0.000 0.506 246 P HA 0.087 nan 4.420 nan 0.000 0.269 246 P C -0.274 177.128 177.300 0.171 0.000 1.215 246 P CA -0.428 62.756 63.100 0.139 0.000 0.780 246 P CB 0.352 32.150 31.700 0.163 0.000 0.898 247 F N 2.771 122.775 119.950 0.089 0.000 2.456 247 F HA 0.234 4.797 4.527 0.060 0.000 0.358 247 F C 0.112 176.001 175.800 0.149 0.000 1.095 247 F CA -0.276 57.780 58.000 0.093 0.000 1.216 247 F CB 0.683 39.724 39.000 0.068 0.000 1.125 247 F HN 0.124 nan 8.300 nan 0.000 0.549 248 V N 8.325 127.969 119.914 -0.450 0.000 2.439 248 V HA 0.488 4.644 4.120 0.061 0.000 0.282 248 V C -0.489 175.497 176.094 -0.179 0.000 1.039 248 V CA -0.634 61.597 62.300 -0.115 0.000 0.913 248 V CB 1.168 33.045 31.823 0.089 0.000 0.983 248 V HN 0.691 nan 8.190 nan 0.000 0.460 249 I N 8.260 128.883 120.570 0.089 0.000 2.371 249 I HA 0.349 4.555 4.170 0.061 0.000 0.282 249 I C -0.117 175.960 176.117 -0.067 0.000 1.031 249 I CA -0.402 60.884 61.300 -0.023 0.000 1.180 249 I CB 0.922 38.980 38.000 0.098 0.000 1.336 249 I HN 0.957 nan 8.210 nan 0.000 0.467 250 Y N 3.754 123.906 120.300 -0.246 0.000 2.500 250 Y HA 0.383 4.968 4.550 0.059 0.000 0.246 250 Y C 0.067 175.755 175.900 -0.354 0.000 1.146 250 Y CA -0.661 57.329 58.100 -0.183 0.000 1.230 250 Y CB 0.334 38.746 38.460 -0.079 0.000 1.214 250 Y HN 0.490 nan 8.280 nan 0.000 0.526 251 D N -1.245 118.492 120.400 -1.105 0.000 2.838 251 D HA 0.082 4.758 4.640 0.061 0.000 0.334 251 D C 0.295 175.962 176.300 -1.054 0.000 1.315 251 D CA -0.550 52.894 54.000 -0.927 0.000 0.917 251 D CB 0.897 41.463 40.800 -0.391 0.000 1.435 251 D HN 0.018 nan 8.370 nan 0.000 0.517 252 M N 0.774 120.136 119.600 -0.396 0.000 2.229 252 M HA 0.054 4.571 4.480 0.061 0.000 0.264 252 M C 1.514 177.702 176.300 -0.187 0.000 1.063 252 M CA 1.657 56.868 55.300 -0.147 0.000 1.114 252 M CB -1.056 31.567 32.600 0.038 0.000 1.387 252 M HN 0.454 nan 8.290 nan 0.000 0.420 253 N N -1.030 117.535 118.700 -0.226 0.000 2.062 253 N HA -0.145 4.632 4.740 0.061 0.000 0.191 253 N C 1.582 176.985 175.510 -0.178 0.000 1.042 253 N CA 1.692 54.645 53.050 -0.162 0.000 0.845 253 N CB -0.182 38.226 38.487 -0.131 0.000 1.024 253 N HN 0.413 nan 8.380 nan 0.000 0.424 254 S N 1.024 116.520 115.700 -0.340 0.000 2.419 254 S HA -0.121 4.386 4.470 0.061 0.000 0.233 254 S C 1.951 176.547 174.600 -0.007 0.000 1.016 254 S CA 0.633 58.707 58.200 -0.211 0.000 0.974 254 S CB -0.463 62.371 63.200 -0.611 0.000 0.786 254 S HN 0.290 nan 8.310 nan 0.000 0.492 255 L N 0.635 121.752 121.223 -0.177 0.000 2.056 255 L HA 0.109 4.486 4.340 0.061 0.000 0.207 255 L C 2.502 179.356 176.870 -0.027 0.000 1.078 255 L CA 1.740 56.541 54.840 -0.064 0.000 0.749 255 L CB -0.453 41.560 42.059 -0.076 0.000 0.901 255 L HN 0.286 nan 8.230 nan 0.000 0.433 256 M N -1.813 117.758 119.600 -0.048 0.000 2.236 256 M HA -0.126 4.390 4.480 0.061 0.000 0.266 256 M C 2.259 178.525 176.300 -0.057 0.000 1.070 256 M CA 1.107 56.381 55.300 -0.044 0.000 1.137 256 M CB -0.371 32.207 32.600 -0.035 0.000 1.378 256 M HN 0.350 nan 8.290 nan 0.000 0.426 257 M N 0.473 120.050 119.600 -0.038 0.000 2.108 257 M HA -0.171 4.345 4.480 0.061 0.000 0.257 257 M C 1.851 178.028 176.300 -0.204 0.000 1.071 257 M CA 1.938 57.214 55.300 -0.040 0.000 1.093 257 M CB -1.102 31.559 32.600 0.102 0.000 1.345 257 M HN 0.352 nan 8.290 nan 0.000 0.403 258 G N -1.924 106.728 108.800 -0.246 0.000 2.985 258 G HA2 -0.083 3.914 3.960 0.061 0.000 0.209 258 G HA3 -0.083 3.914 3.960 0.061 0.000 0.209 258 G C 1.295 176.047 174.900 -0.248 0.000 1.165 258 G CA 0.201 44.992 45.100 -0.516 0.000 0.776 258 G HN 0.380 nan 8.290 nan 0.000 0.541 259 E N 1.212 121.326 120.200 -0.143 0.000 2.057 259 E HA 0.005 4.391 4.350 0.061 0.000 0.190 259 E C 0.728 177.265 176.600 -0.106 0.000 0.969 259 E CA 0.605 56.946 56.400 -0.098 0.000 0.812 259 E CB -0.031 29.633 29.700 -0.061 0.000 0.777 259 E HN 0.221 nan 8.360 nan 0.000 0.455 260 D N -0.302 120.036 120.400 -0.103 0.000 2.538 260 D HA 0.087 4.763 4.640 0.061 0.000 0.234 260 D C 0.899 177.126 176.300 -0.122 0.000 1.191 260 D CA 0.130 54.074 54.000 -0.094 0.000 0.828 260 D CB 0.303 41.061 40.800 -0.069 0.000 0.981 260 D HN 0.028 nan 8.370 nan 0.000 0.490 261 K N 0.028 120.319 120.400 -0.180 0.000 2.287 261 K HA 0.133 4.489 4.320 0.061 0.000 0.199 261 K C 0.883 177.384 176.600 -0.165 0.000 1.061 261 K CA 0.084 56.241 56.287 -0.218 0.000 0.976 261 K CB 0.441 32.690 32.500 -0.418 0.000 0.898 261 K HN 0.240 nan 8.250 nan 0.000 0.492 272 E N 1.192 121.343 120.200 -0.081 0.000 2.238 272 E HA 0.209 4.595 4.350 0.061 0.000 0.267 272 E C -1.155 175.414 176.600 -0.050 0.000 0.887 272 E CA -0.835 55.527 56.400 -0.063 0.000 0.769 272 E CB 1.919 31.586 29.700 -0.056 0.000 1.187 272 E HN 0.666 nan 8.360 nan 0.000 0.416 273 Q N 1.083 120.856 119.800 -0.045 0.000 3.002 273 Q HA -0.152 4.224 4.340 0.061 0.000 0.384 273 Q C -0.078 175.903 176.000 -0.032 0.000 1.084 273 Q CA 1.057 56.839 55.803 -0.036 0.000 1.189 273 Q CB 0.127 28.846 28.738 -0.032 0.000 1.072 273 Q HN 0.522 nan 8.270 nan 0.000 0.443 274 S N 2.379 118.060 115.700 -0.031 0.000 4.290 274 S HA 0.207 4.713 4.470 0.061 0.000 0.079 274 S C -1.283 173.300 174.600 -0.028 0.000 0.853 274 S CA -0.107 58.077 58.200 -0.027 0.000 0.917 274 S CB 0.023 63.206 63.200 -0.028 0.000 0.771 274 S HN 0.739 nan 8.310 nan 0.000 0.755 275 K N 0.942 121.323 120.400 -0.031 0.000 2.999 275 K HA 0.282 4.639 4.320 0.061 0.000 0.295 275 K C -1.614 174.961 176.600 -0.042 0.000 1.082 275 K CA -0.499 55.766 56.287 -0.037 0.000 0.816 275 K CB 0.704 33.177 32.500 -0.046 0.000 1.492 275 K HN 0.212 nan 8.250 nan 0.000 0.362 276 E N 1.081 121.250 120.200 -0.053 0.000 2.417 276 E HA 0.006 4.392 4.350 0.061 0.000 0.261 276 E C 0.561 177.102 176.600 -0.098 0.000 1.000 276 E CA 0.110 56.472 56.400 -0.064 0.000 0.919 276 E CB 0.700 30.358 29.700 -0.070 0.000 0.955 276 E HN 0.388 nan 8.360 nan 0.000 0.455 277 V N 4.932 124.807 119.914 -0.065 0.000 2.392 277 V HA -0.327 3.829 4.120 0.061 0.000 0.249 277 V C 2.085 178.102 176.094 -0.128 0.000 1.059 277 V CA 2.254 64.523 62.300 -0.051 0.000 1.051 277 V CB -0.637 31.206 31.823 0.032 0.000 0.658 277 V HN 0.837 nan 8.190 nan 0.000 0.455 278 A N -0.263 122.430 122.820 -0.212 0.000 1.908 278 A HA -0.196 4.161 4.320 0.061 0.000 0.218 278 A C 2.175 179.330 177.584 -0.714 0.000 1.181 278 A CA 2.049 53.843 52.037 -0.404 0.000 0.627 278 A CB -0.489 18.284 19.000 -0.379 0.000 0.818 278 A HN 0.526 nan 8.150 nan 0.000 0.445 279 I N -1.212 118.963 120.570 -0.658 0.000 2.406 279 I HA -0.180 4.027 4.170 0.061 0.000 0.249 279 I C 2.680 178.663 176.117 -0.223 0.000 1.122 279 I CA 0.871 61.829 61.300 -0.570 0.000 1.431 279 I CB -0.202 37.577 38.000 -0.370 0.000 1.087 279 I HN 0.282 nan 8.210 nan 0.000 0.424 280 R N 0.579 120.985 120.500 -0.157 0.000 2.090 280 R HA -0.047 4.329 4.340 0.061 0.000 0.228 280 R C 2.264 178.531 176.300 -0.054 0.000 1.110 280 R CA 1.177 57.231 56.100 -0.077 0.000 0.973 280 R CB -0.295 29.967 30.300 -0.063 0.000 0.869 280 R HN 0.305 nan 8.270 nan 0.000 0.440 281 I N 0.187 120.713 120.570 -0.073 0.000 2.179 281 I HA -0.287 3.919 4.170 0.061 0.000 0.242 281 I C 2.196 178.292 176.117 -0.035 0.000 1.088 281 I CA 1.342 62.616 61.300 -0.043 0.000 1.357 281 I CB -0.269 37.700 38.000 -0.051 0.000 1.051 281 I HN 0.060 nan 8.210 nan 0.000 0.409 282 F N 1.584 121.404 119.950 -0.217 0.000 2.095 282 F HA -0.311 4.254 4.527 0.063 0.000 0.298 282 F C 2.657 178.402 175.800 -0.091 0.000 1.104 282 F CA 1.861 59.748 58.000 -0.188 0.000 1.232 282 F CB -0.230 38.601 39.000 -0.282 0.000 0.987 282 F HN 0.046 nan 8.300 nan 0.000 0.475 283 Q N -0.280 119.624 119.800 0.174 0.000 2.084 283 Q HA -0.133 4.244 4.340 0.061 0.000 0.202 283 Q C 2.532 178.576 176.000 0.073 0.000 0.978 283 Q CA 1.334 57.221 55.803 0.141 0.000 0.844 283 Q CB -0.810 27.993 28.738 0.108 0.000 0.898 283 Q HN 0.596 nan 8.270 nan 0.000 0.426 284 G N 0.030 108.842 108.800 0.020 0.000 2.450 284 G HA2 -0.272 3.724 3.960 0.061 0.000 0.220 284 G HA3 -0.272 3.724 3.960 0.061 0.000 0.220 284 G C 1.356 176.290 174.900 0.057 0.000 1.130 284 G CA 0.992 46.106 45.100 0.023 0.000 0.760 284 G HN 0.384 nan 8.290 nan 0.000 0.557 285 C N 0.117 119.387 119.300 -0.050 0.000 2.448 285 C HA 0.072 4.568 4.460 0.061 0.000 0.280 285 C C 2.870 177.800 174.990 -0.099 0.000 1.398 285 C CA 0.523 59.480 59.018 -0.101 0.000 1.774 285 C CB -0.664 26.945 27.740 -0.218 0.000 1.888 285 C HN 0.536 nan 8.230 nan 0.000 0.519 286 Q N -0.296 119.465 119.800 -0.066 0.000 2.033 286 Q HA -0.131 4.245 4.340 0.061 0.000 0.196 286 Q C 2.033 178.047 176.000 0.024 0.000 0.970 286 Q CA 1.365 57.166 55.803 -0.003 0.000 0.828 286 Q CB -0.401 28.413 28.738 0.126 0.000 0.895 286 Q HN 0.733 nan 8.270 nan 0.000 0.440 287 F N 2.076 122.015 119.950 -0.017 0.000 2.091 287 F HA -0.289 4.273 4.527 0.058 0.000 0.299 287 F C 2.515 178.221 175.800 -0.157 0.000 1.103 287 F CA 1.890 59.841 58.000 -0.081 0.000 1.228 287 F CB 0.034 39.079 39.000 0.076 0.000 0.984 287 F HN -0.094 nan 8.300 nan 0.000 0.477 288 R N 0.610 121.182 120.500 0.120 0.000 2.092 288 R HA -0.119 4.257 4.340 0.061 0.000 0.231 288 R C 2.371 178.597 176.300 -0.125 0.000 1.119 288 R CA 1.805 57.918 56.100 0.021 0.000 0.970 288 R CB -1.080 29.271 30.300 0.085 0.000 0.864 288 R HN 0.354 nan 8.270 nan 0.000 0.440 289 S N -0.850 114.771 115.700 -0.131 0.000 2.453 289 S HA -0.003 4.503 4.470 0.061 0.000 0.231 289 S C 1.783 176.269 174.600 -0.190 0.000 1.005 289 S CA 0.911 59.020 58.200 -0.153 0.000 0.949 289 S CB -0.141 62.972 63.200 -0.146 0.000 0.774 289 S HN 0.165 nan 8.310 nan 0.000 0.510 290 V N 1.580 121.320 119.914 -0.291 0.000 2.379 290 V HA -0.074 4.083 4.120 0.061 0.000 0.245 290 V C 2.588 178.483 176.094 -0.331 0.000 1.044 290 V CA 1.940 64.031 62.300 -0.348 0.000 1.036 290 V CB -0.718 30.765 31.823 -0.565 0.000 0.664 290 V HN 0.535 nan 8.190 nan 0.000 0.453 291 E N 0.370 120.328 120.200 -0.403 0.000 2.065 291 E HA -0.288 4.098 4.350 0.061 0.000 0.201 291 E C 2.260 178.766 176.600 -0.157 0.000 1.016 291 E CA 1.639 57.871 56.400 -0.280 0.000 0.818 291 E CB -0.355 29.190 29.700 -0.258 0.000 0.749 291 E HN 0.590 nan 8.360 nan 0.000 0.453 292 A N 0.549 123.294 122.820 -0.125 0.000 2.070 292 A HA -0.118 4.238 4.320 0.061 0.000 0.220 292 A C 2.358 179.923 177.584 -0.031 0.000 1.159 292 A CA 0.930 52.936 52.037 -0.052 0.000 0.656 292 A CB -0.287 18.675 19.000 -0.064 0.000 0.800 292 A HN 0.130 nan 8.150 nan 0.000 0.453 293 V N -0.216 119.652 119.914 -0.076 0.000 2.548 293 V HA -0.197 3.960 4.120 0.061 0.000 0.249 293 V C 2.635 178.699 176.094 -0.050 0.000 1.055 293 V CA 1.780 64.045 62.300 -0.057 0.000 1.065 293 V CB -0.560 31.217 31.823 -0.076 0.000 0.681 293 V HN 0.521 nan 8.190 nan 0.000 0.462 294 Q N 0.178 119.931 119.800 -0.078 0.000 2.079 294 Q HA -0.198 4.179 4.340 0.061 0.000 0.200 294 Q C 2.154 178.101 176.000 -0.089 0.000 0.974 294 Q CA 1.569 57.324 55.803 -0.081 0.000 0.840 294 Q CB -0.309 28.370 28.738 -0.098 0.000 0.898 294 Q HN 0.727 nan 8.270 nan 0.000 0.430 295 E N 0.074 120.219 120.200 -0.092 0.000 2.152 295 E HA -0.059 4.327 4.350 0.061 0.000 0.192 295 E C 2.034 178.525 176.600 -0.182 0.000 0.983 295 E CA 0.457 56.736 56.400 -0.202 0.000 0.818 295 E CB -0.025 29.547 29.700 -0.214 0.000 0.758 295 E HN 0.282 nan 8.360 nan 0.000 0.467 296 I N 0.894 121.507 120.570 0.071 0.000 2.233 296 I HA -0.226 3.981 4.170 0.061 0.000 0.243 296 I C 2.285 178.437 176.117 0.057 0.000 1.093 296 I CA 1.072 62.490 61.300 0.197 0.000 1.380 296 I CB -0.271 37.819 38.000 0.149 0.000 1.067 296 I HN 0.073 nan 8.210 nan 0.000 0.413 297 T N -0.088 114.457 114.554 -0.016 0.000 2.665 297 T HA -0.271 4.115 4.350 0.061 0.000 0.268 297 T C 1.804 176.452 174.700 -0.087 0.000 1.035 297 T CA 1.789 63.857 62.100 -0.053 0.000 1.151 297 T CB -0.277 68.572 68.868 -0.032 0.000 0.862 297 T HN 0.248 nan 8.240 nan 0.000 0.438 298 E N 0.066 120.210 120.200 -0.093 0.000 2.077 298 E HA -0.119 4.268 4.350 0.061 0.000 0.193 298 E C 1.803 178.334 176.600 -0.115 0.000 0.989 298 E CA 1.003 57.337 56.400 -0.111 0.000 0.800 298 E CB -0.397 29.218 29.700 -0.143 0.000 0.746 298 E HN 0.680 nan 8.360 nan 0.000 0.452 299 Y N 0.235 120.394 120.300 -0.236 0.000 2.200 299 Y HA -0.111 4.481 4.550 0.069 0.000 0.290 299 Y C 2.004 177.811 175.900 -0.154 0.000 1.137 299 Y CA 1.635 59.624 58.100 -0.184 0.000 1.163 299 Y CB -0.793 37.607 38.460 -0.101 0.000 0.988 299 Y HN 0.067 nan 8.280 nan 0.000 0.518 300 A N 1.048 123.652 122.820 -0.361 0.000 1.903 300 A HA -0.315 4.041 4.320 0.061 0.000 0.219 300 A C 2.226 179.414 177.584 -0.659 0.000 1.191 300 A CA 2.471 54.084 52.037 -0.706 0.000 0.638 300 A CB -0.761 17.696 19.000 -0.904 0.000 0.823 300 A HN 0.584 nan 8.150 nan 0.000 0.451 301 K N 0.161 120.361 120.400 -0.334 0.000 2.211 301 K HA -0.131 4.225 4.320 0.061 0.000 0.204 301 K C 2.083 178.656 176.600 -0.045 0.000 1.047 301 K CA 1.555 57.803 56.287 -0.065 0.000 0.935 301 K CB -0.241 32.253 32.500 -0.009 0.000 0.728 301 K HN 0.701 nan 8.250 nan 0.000 0.452 302 S N 0.453 116.063 115.700 -0.151 0.000 2.603 302 S HA 0.060 4.566 4.470 0.061 0.000 0.220 302 S C 0.730 175.326 174.600 -0.006 0.000 0.967 302 S CA -0.172 57.986 58.200 -0.069 0.000 0.920 302 S CB -0.345 62.757 63.200 -0.163 0.000 0.773 302 S HN 0.089 nan 8.310 nan 0.000 0.529 303 I N 3.006 123.499 120.570 -0.129 0.000 2.396 303 I HA 0.298 4.505 4.170 0.061 0.000 0.289 303 I C -2.468 173.700 176.117 0.085 0.000 1.056 303 I CA -2.564 58.711 61.300 -0.043 0.000 1.365 303 I CB 0.806 38.739 38.000 -0.112 0.000 1.407 303 I HN -0.048 nan 8.210 nan 0.000 0.509 304 P HA 0.043 nan 4.420 nan 0.000 0.263 304 P C 0.810 178.155 177.300 0.074 0.000 1.195 304 P CA 0.759 63.890 63.100 0.051 0.000 0.762 304 P CB 0.655 32.352 31.700 -0.004 0.000 0.799 305 G N 2.589 111.431 108.800 0.069 0.000 2.258 305 G HA2 -0.363 3.633 3.960 0.061 0.000 0.233 305 G HA3 -0.363 3.633 3.960 0.061 0.000 0.233 305 G C 0.849 175.788 174.900 0.065 0.000 1.006 305 G CA 0.174 45.306 45.100 0.053 0.000 0.620 305 G HN 0.502 nan 8.290 nan 0.000 0.511 306 F N 2.305 122.249 119.950 -0.011 0.000 2.113 306 F HA 0.018 4.583 4.527 0.064 0.000 0.297 306 F C 2.754 178.548 175.800 -0.011 0.000 1.103 306 F CA 3.117 61.109 58.000 -0.012 0.000 1.248 306 F CB -0.254 38.731 39.000 -0.024 0.000 0.999 306 F HN 0.462 nan 8.300 nan 0.000 0.475 307 V N -0.949 119.052 119.914 0.145 0.000 2.867 307 V HA -0.196 3.960 4.120 0.061 0.000 0.260 307 V C 1.329 177.388 176.094 -0.059 0.000 1.099 307 V CA 2.031 64.353 62.300 0.038 0.000 1.122 307 V CB -1.089 30.796 31.823 0.104 0.000 0.708 307 V HN 0.424 nan 8.190 nan 0.000 0.490 308 N N 0.602 119.266 118.700 -0.060 0.000 2.336 308 N HA 0.272 5.048 4.740 0.061 0.000 0.189 308 N C 0.509 175.960 175.510 -0.097 0.000 1.113 308 N CA 0.141 53.154 53.050 -0.061 0.000 0.858 308 N CB 0.129 38.596 38.487 -0.032 0.000 0.970 308 N HN 0.487 nan 8.380 nan 0.000 0.471 309 L N 0.957 122.076 121.223 -0.172 0.000 2.452 309 L HA 0.078 4.454 4.340 0.061 0.000 0.267 309 L C 1.085 177.855 176.870 -0.166 0.000 1.188 309 L CA -0.450 54.277 54.840 -0.188 0.000 0.821 309 L CB 0.410 42.292 42.059 -0.295 0.000 1.102 309 L HN 0.053 nan 8.230 nan 0.000 0.470 310 D N 1.577 121.905 120.400 -0.121 0.000 2.752 310 D HA -0.111 4.565 4.640 0.061 0.000 0.225 310 D C 1.192 177.424 176.300 -0.114 0.000 1.104 310 D CA 0.315 54.259 54.000 -0.094 0.000 0.832 310 D CB 0.807 41.566 40.800 -0.069 0.000 1.161 310 D HN 0.435 nan 8.370 nan 0.000 0.505 311 L N 4.290 125.463 121.223 -0.084 0.000 2.021 311 L HA -0.273 4.103 4.340 0.061 0.000 0.215 311 L C 2.201 179.040 176.870 -0.052 0.000 1.074 311 L CA 1.184 55.983 54.840 -0.068 0.000 0.760 311 L CB -0.554 41.483 42.059 -0.037 0.000 0.889 311 L HN 0.536 nan 8.230 nan 0.000 0.433 312 N N -0.194 118.483 118.700 -0.038 0.000 2.188 312 N HA -0.167 4.609 4.740 0.061 0.000 0.184 312 N C 1.341 176.841 175.510 -0.016 0.000 1.018 312 N CA 1.383 54.422 53.050 -0.018 0.000 0.858 312 N CB -0.250 38.231 38.487 -0.010 0.000 0.989 312 N HN 0.387 nan 8.380 nan 0.000 0.426 313 D N 1.323 121.696 120.400 -0.045 0.000 2.149 313 D HA -0.068 4.609 4.640 0.061 0.000 0.201 313 D C 1.995 178.256 176.300 -0.066 0.000 0.972 313 D CA 0.637 54.610 54.000 -0.045 0.000 0.835 313 D CB -0.167 40.590 40.800 -0.071 0.000 0.966 313 D HN 0.333 nan 8.370 nan 0.000 0.476 314 Q N 0.159 119.863 119.800 -0.159 0.000 2.112 314 Q HA -0.127 4.249 4.340 0.061 0.000 0.206 314 Q C 2.263 178.314 176.000 0.086 0.000 0.987 314 Q CA 1.074 56.760 55.803 -0.195 0.000 0.858 314 Q CB 0.016 28.576 28.738 -0.298 0.000 0.905 314 Q HN 0.186 nan 8.270 nan 0.000 0.420 315 V N 0.106 120.051 119.914 0.052 0.000 2.379 315 V HA -0.200 3.956 4.120 0.061 0.000 0.245 315 V C 2.148 178.292 176.094 0.083 0.000 1.044 315 V CA 1.984 64.326 62.300 0.071 0.000 1.036 315 V CB -0.647 31.197 31.823 0.035 0.000 0.664 315 V HN 0.403 nan 8.190 nan 0.000 0.453 316 T N 0.664 115.274 114.554 0.092 0.000 2.708 316 T HA -0.109 4.277 4.350 0.061 0.000 0.266 316 T C 1.919 176.754 174.700 0.226 0.000 1.037 316 T CA 1.463 63.662 62.100 0.163 0.000 1.146 316 T CB -0.304 68.651 68.868 0.146 0.000 0.865 316 T HN 0.281 nan 8.240 nan 0.000 0.435 317 L N 0.345 121.674 121.223 0.177 0.000 2.043 317 L HA -0.117 4.259 4.340 0.061 0.000 0.212 317 L C 2.402 179.386 176.870 0.190 0.000 1.075 317 L CA 0.836 55.797 54.840 0.201 0.000 0.752 317 L CB -0.559 41.652 42.059 0.252 0.000 0.891 317 L HN 0.233 nan 8.230 nan 0.000 0.432 318 L N -0.023 121.306 121.223 0.176 0.000 2.095 318 L HA -0.147 4.229 4.340 0.061 0.000 0.204 318 L C 2.535 179.422 176.870 0.029 0.000 1.080 318 L CA 1.579 56.480 54.840 0.100 0.000 0.759 318 L CB -1.075 41.046 42.059 0.103 0.000 0.914 318 L HN 0.236 nan 8.230 nan 0.000 0.439 319 K N -0.916 119.482 120.400 -0.004 0.000 2.034 319 K HA -0.257 4.099 4.320 0.061 0.000 0.214 319 K C 2.137 178.580 176.600 -0.262 0.000 1.051 319 K CA 2.138 58.322 56.287 -0.171 0.000 0.931 319 K CB -0.320 32.017 32.500 -0.271 0.000 0.715 319 K HN 0.241 nan 8.250 nan 0.000 0.446 320 Y N -0.659 119.625 120.300 -0.028 0.000 2.448 320 Y HA 0.133 4.719 4.550 0.059 0.000 0.289 320 Y C 2.367 178.241 175.900 -0.044 0.000 1.114 320 Y CA 0.740 58.813 58.100 -0.045 0.000 1.235 320 Y CB -0.030 38.413 38.460 -0.029 0.000 1.045 320 Y HN 0.247 nan 8.280 nan 0.000 0.554 321 G N -0.935 107.923 108.800 0.098 0.000 2.464 321 G HA2 -0.142 3.854 3.960 0.061 0.000 0.217 321 G HA3 -0.142 3.854 3.960 0.061 0.000 0.217 321 G C 1.709 176.590 174.900 -0.031 0.000 1.138 321 G CA 0.763 45.880 45.100 0.029 0.000 0.793 321 G HN 0.266 nan 8.290 nan 0.000 0.539 322 V N -0.081 119.814 119.914 -0.032 0.000 2.453 322 V HA -0.133 4.023 4.120 0.061 0.000 0.247 322 V C 2.400 178.420 176.094 -0.125 0.000 1.048 322 V CA 1.587 63.852 62.300 -0.059 0.000 1.049 322 V CB -0.509 31.293 31.823 -0.035 0.000 0.672 322 V HN 0.494 nan 8.190 nan 0.000 0.457 323 H N -0.153 118.737 119.070 -0.300 0.000 2.321 323 H HA -0.167 4.427 4.556 0.063 0.000 0.300 323 H C 2.391 177.260 175.328 -0.765 0.000 1.087 323 H CA 1.954 57.676 56.048 -0.543 0.000 1.319 323 H CB 0.235 29.781 29.762 -0.361 0.000 1.379 323 H HN 0.551 nan 8.280 nan 0.000 0.501 324 E N 0.389 120.410 120.200 -0.298 0.000 2.085 324 E HA -0.169 4.217 4.350 0.061 0.000 0.194 324 E C 2.271 178.690 176.600 -0.300 0.000 0.994 324 E CA 1.132 57.370 56.400 -0.269 0.000 0.801 324 E CB -0.020 29.592 29.700 -0.147 0.000 0.743 324 E HN 0.451 nan 8.360 nan 0.000 0.453 325 I N 0.770 121.183 120.570 -0.262 0.000 2.202 325 I HA -0.259 3.947 4.170 0.061 0.000 0.242 325 I C 2.309 178.258 176.117 -0.281 0.000 1.091 325 I CA 0.976 62.134 61.300 -0.236 0.000 1.368 325 I CB -0.155 37.746 38.000 -0.165 0.000 1.058 325 I HN 0.061 nan 8.210 nan 0.000 0.410 326 I N -0.222 120.126 120.570 -0.371 0.000 2.194 326 I HA -0.340 3.867 4.170 0.061 0.000 0.246 326 I C 2.251 178.186 176.117 -0.305 0.000 1.093 326 I CA 1.634 62.705 61.300 -0.382 0.000 1.355 326 I CB -0.403 37.314 38.000 -0.471 0.000 1.046 326 I HN 0.190 nan 8.210 nan 0.000 0.413 327 Y N 0.166 120.296 120.300 -0.283 0.000 2.373 327 Y HA -0.122 4.459 4.550 0.052 0.000 0.293 327 Y C 2.797 178.566 175.900 -0.218 0.000 1.129 327 Y CA 0.794 58.711 58.100 -0.305 0.000 1.226 327 Y CB -1.746 36.446 38.460 -0.447 0.000 1.000 327 Y HN 0.113 nan 8.280 nan 0.000 0.549 328 T N 0.086 114.582 114.554 -0.096 0.000 2.746 328 T HA -0.188 4.199 4.350 0.061 0.000 0.267 328 T C 2.003 176.709 174.700 0.011 0.000 1.039 328 T CA 1.593 63.656 62.100 -0.062 0.000 1.142 328 T CB -0.292 68.571 68.868 -0.008 0.000 0.866 328 T HN 0.282 nan 8.240 nan 0.000 0.444 329 M N 0.131 119.702 119.600 -0.048 0.000 2.254 329 M HA 0.060 4.576 4.480 0.061 0.000 0.265 329 M C 2.215 178.495 176.300 -0.033 0.000 1.066 329 M CA 0.864 56.123 55.300 -0.069 0.000 1.123 329 M CB -0.381 32.079 32.600 -0.234 0.000 1.388 329 M HN 0.159 nan 8.290 nan 0.000 0.425 330 L N 0.928 122.133 121.223 -0.030 0.000 2.083 330 L HA -0.092 4.285 4.340 0.061 0.000 0.209 330 L C 2.576 179.455 176.870 0.015 0.000 1.083 330 L CA 1.922 56.748 54.840 -0.023 0.000 0.752 330 L CB -0.815 41.221 42.059 -0.039 0.000 0.899 330 L HN 0.213 nan 8.230 nan 0.000 0.433 331 A N -1.384 121.479 122.820 0.072 0.000 1.917 331 A HA -0.248 4.108 4.320 0.061 0.000 0.219 331 A C 2.353 180.019 177.584 0.137 0.000 1.182 331 A CA 2.108 54.220 52.037 0.126 0.000 0.633 331 A CB -1.028 18.095 19.000 0.205 0.000 0.819 331 A HN 0.534 nan 8.150 nan 0.000 0.448 332 S N -0.241 115.542 115.700 0.138 0.000 2.440 332 S HA -0.075 4.431 4.470 0.061 0.000 0.238 332 S C 1.379 176.044 174.600 0.108 0.000 1.010 332 S CA 1.373 59.648 58.200 0.127 0.000 0.972 332 S CB -0.342 62.929 63.200 0.118 0.000 0.774 332 S HN 0.543 nan 8.310 nan 0.000 0.501 333 L N -0.269 121.006 121.223 0.088 0.000 2.607 333 L HA 0.322 4.699 4.340 0.061 0.000 0.228 333 L C 0.347 177.298 176.870 0.135 0.000 1.123 333 L CA 0.108 55.006 54.840 0.097 0.000 0.890 333 L CB -0.216 41.876 42.059 0.056 0.000 1.103 333 L HN 0.254 nan 8.230 nan 0.000 0.468 334 M N 0.546 120.229 119.600 0.138 0.000 2.472 334 M HA 0.304 4.821 4.480 0.061 0.000 0.331 334 M C -0.430 176.022 176.300 0.255 0.000 1.170 334 M CA -0.530 54.892 55.300 0.202 0.000 1.009 334 M CB 1.932 34.607 32.600 0.125 0.000 1.672 334 M HN 0.041 nan 8.290 nan 0.000 0.453 335 N N 0.930 119.832 118.700 0.336 0.000 3.100 335 N HA 0.365 5.141 4.740 0.061 0.000 0.344 335 N C -0.113 175.557 175.510 0.266 0.000 1.413 335 N CA -0.951 52.259 53.050 0.266 0.000 0.752 335 N CB 0.318 38.939 38.487 0.224 0.000 1.519 335 N HN 0.595 nan 8.380 nan 0.000 0.620 336 K N -1.884 118.614 120.400 0.164 0.000 2.442 336 K HA 0.046 4.402 4.320 0.061 0.000 0.198 336 K C -0.418 176.178 176.600 -0.006 0.000 1.042 336 K CA 1.237 57.580 56.287 0.094 0.000 0.958 336 K CB -0.065 32.469 32.500 0.057 0.000 0.766 336 K HN 0.373 nan 8.250 nan 0.000 0.474 337 D N 0.172 120.611 120.400 0.064 0.000 2.449 337 D HA 0.186 4.862 4.640 0.061 0.000 0.210 337 D C 0.560 176.901 176.300 0.068 0.000 1.094 337 D CA 0.572 54.602 54.000 0.051 0.000 0.846 337 D CB 1.394 42.280 40.800 0.143 0.000 1.003 337 D HN 0.398 nan 8.370 nan 0.000 0.504 338 G N -0.317 108.546 108.800 0.105 0.000 2.320 338 G HA2 0.366 4.362 3.960 0.061 0.000 0.296 338 G HA3 0.366 4.362 3.960 0.061 0.000 0.296 338 G C -2.123 172.706 174.900 -0.119 0.000 1.306 338 G CA -0.404 44.556 45.100 -0.233 0.000 0.836 338 G HN 0.019 nan 8.290 nan 0.000 0.517 339 V N 0.407 120.069 119.914 -0.420 0.000 2.709 339 V HA 0.688 4.845 4.120 0.061 0.000 0.308 339 V C -0.154 175.831 176.094 -0.182 0.000 1.062 339 V CA -0.921 61.305 62.300 -0.123 0.000 0.901 339 V CB 1.450 33.244 31.823 -0.047 0.000 1.003 339 V HN 0.789 nan 8.190 nan 0.000 0.425 340 L N 7.305 128.578 121.223 0.084 0.000 2.455 340 L HA 0.383 4.759 4.340 0.061 0.000 0.272 340 L C 0.143 177.061 176.870 0.080 0.000 1.174 340 L CA 0.424 55.359 54.840 0.158 0.000 0.869 340 L CB 0.401 42.577 42.059 0.196 0.000 1.130 340 L HN 0.679 nan 8.230 nan 0.000 0.474 341 I N -1.295 119.334 120.570 0.098 0.000 3.108 341 I HA 0.527 4.734 4.170 0.061 0.000 0.312 341 I C 0.259 176.428 176.117 0.087 0.000 1.095 341 I CA -0.982 60.363 61.300 0.076 0.000 1.000 341 I CB 2.018 40.060 38.000 0.069 0.000 1.229 341 I HN 0.523 nan 8.210 nan 0.000 0.454 342 S N 2.268 118.010 115.700 0.071 0.000 3.484 342 S HA -0.176 4.331 4.470 0.061 0.000 0.384 342 S C 0.240 174.881 174.600 0.068 0.000 0.932 342 S CA 1.239 59.479 58.200 0.067 0.000 1.293 342 S CB -1.727 61.509 63.200 0.059 0.000 0.919 342 S HN 0.992 nan 8.310 nan 0.000 0.540 343 E N -1.960 118.278 120.200 0.063 0.000 2.360 343 E HA -0.286 4.101 4.350 0.061 0.000 0.238 343 E C 0.878 177.519 176.600 0.068 0.000 1.186 343 E CA 0.703 57.138 56.400 0.057 0.000 0.719 343 E CB -2.455 27.273 29.700 0.047 0.000 1.236 343 E HN 1.874 nan 8.360 nan 0.000 0.386 344 G N 0.012 108.864 108.800 0.086 0.000 2.148 344 G HA2 -0.399 3.597 3.960 0.061 0.000 0.254 344 G HA3 -0.399 3.597 3.960 0.061 0.000 0.254 344 G C 0.760 175.730 174.900 0.117 0.000 0.981 344 G CA 0.733 45.897 45.100 0.107 0.000 0.670 344 G HN 0.460 nan 8.290 nan 0.000 0.528 345 Q N -0.409 119.458 119.800 0.113 0.000 2.204 345 Q HA 0.269 4.646 4.340 0.061 0.000 0.198 345 Q C 1.726 177.828 176.000 0.170 0.000 0.946 345 Q CA 0.806 56.680 55.803 0.118 0.000 0.859 345 Q CB 0.342 29.131 28.738 0.086 0.000 0.946 345 Q HN 0.577 nan 8.270 nan 0.000 0.474 346 G N 0.274 109.185 108.800 0.186 0.000 2.461 346 G HA2 0.486 4.482 3.960 0.061 0.000 0.329 346 G HA3 0.486 4.482 3.960 0.061 0.000 0.329 346 G C -1.644 173.444 174.900 0.314 0.000 1.170 346 G CA -0.461 44.793 45.100 0.257 0.000 0.935 346 G HN 0.144 nan 8.290 nan 0.000 0.492 347 F N 0.863 120.902 119.950 0.149 0.000 2.562 347 F HA 0.620 5.173 4.527 0.044 0.000 0.319 347 F C -0.405 175.486 175.800 0.151 0.000 1.154 347 F CA -1.093 56.986 58.000 0.131 0.000 0.931 347 F CB 1.977 41.035 39.000 0.097 0.000 1.198 347 F HN 0.421 nan 8.300 nan 0.000 0.444 348 M N 6.210 125.663 119.600 -0.246 0.000 2.238 348 M HA 0.362 4.878 4.480 0.061 0.000 0.350 348 M C -0.293 175.850 176.300 -0.263 0.000 1.138 348 M CA -0.513 54.742 55.300 -0.074 0.000 1.040 348 M CB 1.556 34.210 32.600 0.090 0.000 1.639 348 M HN 0.782 nan 8.290 nan 0.000 0.451 349 T N 1.011 115.581 114.554 0.028 0.000 2.910 349 T HA 0.252 4.639 4.350 0.061 0.000 0.293 349 T C 0.876 175.584 174.700 0.013 0.000 1.015 349 T CA -0.616 61.513 62.100 0.049 0.000 1.094 349 T CB 1.194 70.190 68.868 0.214 0.000 0.968 349 T HN 0.934 nan 8.240 nan 0.000 0.521 350 R N 0.722 121.103 120.500 -0.199 0.000 2.148 350 R HA -0.101 4.275 4.340 0.061 0.000 0.227 350 R C 1.962 178.172 176.300 -0.149 0.000 1.103 350 R CA 1.350 57.186 56.100 -0.439 0.000 0.983 350 R CB -0.216 29.413 30.300 -1.119 0.000 0.874 350 R HN 0.807 nan 8.270 nan 0.000 0.451 351 E N 0.148 120.327 120.200 -0.035 0.000 2.072 351 E HA -0.181 4.205 4.350 0.061 0.000 0.191 351 E C 1.474 178.155 176.600 0.135 0.000 0.985 351 E CA 1.203 57.630 56.400 0.044 0.000 0.801 351 E CB -0.400 29.346 29.700 0.076 0.000 0.750 351 E HN 0.367 nan 8.360 nan 0.000 0.452 352 F N 0.694 120.662 119.950 0.030 0.000 2.113 352 F HA -0.080 4.482 4.527 0.058 0.000 0.297 352 F C 1.761 177.595 175.800 0.056 0.000 1.103 352 F CA 1.362 59.389 58.000 0.046 0.000 1.248 352 F CB -0.529 38.500 39.000 0.049 0.000 0.999 352 F HN 0.040 nan 8.300 nan 0.000 0.475 353 L N 0.290 121.406 121.223 -0.179 0.000 2.081 353 L HA -0.278 4.098 4.340 0.061 0.000 0.212 353 L C 2.553 179.373 176.870 -0.083 0.000 1.080 353 L CA 1.952 56.681 54.840 -0.184 0.000 0.754 353 L CB -0.788 41.309 42.059 0.062 0.000 0.893 353 L HN 0.127 nan 8.230 nan 0.000 0.433 354 K N -0.079 120.308 120.400 -0.022 0.000 2.097 354 K HA -0.150 4.206 4.320 0.061 0.000 0.205 354 K C 2.282 178.888 176.600 0.008 0.000 1.050 354 K CA 1.369 57.664 56.287 0.014 0.000 0.938 354 K CB -0.010 32.496 32.500 0.010 0.000 0.718 354 K HN 0.340 nan 8.250 nan 0.000 0.442 355 S N 0.252 115.947 115.700 -0.008 0.000 2.515 355 S HA 0.011 4.517 4.470 0.061 0.000 0.231 355 S C 0.733 175.328 174.600 -0.008 0.000 0.987 355 S CA -0.120 58.091 58.200 0.018 0.000 0.936 355 S CB -0.487 62.763 63.200 0.084 0.000 0.766 355 S HN 0.133 nan 8.310 nan 0.000 0.528 356 L N 2.265 123.445 121.223 -0.073 0.000 2.473 356 L HA 0.312 4.688 4.340 0.061 0.000 0.268 356 L C 0.987 177.895 176.870 0.063 0.000 1.215 356 L CA -0.899 53.918 54.840 -0.040 0.000 0.823 356 L CB 0.198 42.208 42.059 -0.082 0.000 1.099 356 L HN 0.337 nan 8.230 nan 0.000 0.483 357 R N 0.833 121.393 120.500 0.100 0.000 2.734 357 R HA 0.023 4.399 4.340 0.061 0.000 0.266 357 R C 0.819 177.200 176.300 0.135 0.000 1.044 357 R CA -0.288 55.880 56.100 0.113 0.000 1.128 357 R CB 0.452 30.823 30.300 0.118 0.000 1.010 357 R HN 0.533 nan 8.270 nan 0.000 0.461 358 K N 1.398 121.838 120.400 0.067 0.000 2.044 358 K HA -0.128 4.228 4.320 0.061 0.000 0.210 358 K C -0.829 175.767 176.600 -0.007 0.000 1.049 358 K CA 1.820 58.123 56.287 0.027 0.000 0.927 358 K CB -0.754 31.749 32.500 0.004 0.000 0.713 358 K HN 0.640 nan 8.250 nan 0.000 0.443 359 P HA -0.109 nan 4.420 nan 0.000 0.217 359 P C 0.923 178.151 177.300 -0.120 0.000 1.154 359 P CA 1.274 64.250 63.100 -0.207 0.000 0.841 359 P CB -0.068 31.367 31.700 -0.441 0.000 0.788 360 F N 0.659 120.671 119.950 0.104 0.000 2.407 360 F HA 0.101 4.663 4.527 0.059 0.000 0.299 360 F C 2.603 178.488 175.800 0.141 0.000 1.097 360 F CA 1.287 59.360 58.000 0.121 0.000 1.422 360 F CB -1.672 37.328 39.000 -0.001 0.000 1.067 360 F HN -0.034 nan 8.300 nan 0.000 0.539 361 G N 0.206 109.141 108.800 0.225 0.000 2.471 361 G HA2 -0.224 3.772 3.960 0.061 0.000 0.219 361 G HA3 -0.224 3.772 3.960 0.061 0.000 0.219 361 G C 0.847 175.836 174.900 0.148 0.000 1.125 361 G CA 1.126 46.310 45.100 0.140 0.000 0.775 361 G HN 0.483 nan 8.290 nan 0.000 0.548 362 D N -1.481 119.018 120.400 0.164 0.000 2.369 362 D HA 0.134 4.811 4.640 0.061 0.000 0.211 362 D C 1.540 177.902 176.300 0.102 0.000 1.077 362 D CA -0.566 53.493 54.000 0.098 0.000 0.842 362 D CB -0.322 40.489 40.800 0.018 0.000 0.947 362 D HN 0.246 nan 8.370 nan 0.000 0.509 363 F N 0.810 120.815 119.950 0.091 0.000 2.075 363 F HA -0.084 4.477 4.527 0.058 0.000 0.297 363 F C 1.949 177.798 175.800 0.081 0.000 1.113 363 F CA 1.308 59.380 58.000 0.121 0.000 1.218 363 F CB -0.007 39.130 39.000 0.229 0.000 0.984 363 F HN -0.104 nan 8.300 nan 0.000 0.472 364 M N -0.984 118.782 119.600 0.275 0.000 2.435 364 M HA -0.014 4.503 4.480 0.061 0.000 0.265 364 M C 1.715 178.120 176.300 0.174 0.000 1.104 364 M CA 0.848 56.230 55.300 0.137 0.000 1.140 364 M CB -0.730 31.980 32.600 0.184 0.000 1.372 364 M HN -0.116 nan 8.290 nan 0.000 0.456 365 E N 1.177 121.525 120.200 0.246 0.000 2.070 365 E HA -0.152 4.234 4.350 0.061 0.000 0.197 365 E C -0.834 175.867 176.600 0.168 0.000 1.004 365 E CA 1.894 58.452 56.400 0.263 0.000 0.805 365 E CB -1.442 28.347 29.700 0.148 0.000 0.744 365 E HN 0.268 nan 8.360 nan 0.000 0.451 366 P HA -0.056 nan 4.420 nan 0.000 0.223 366 P C 0.587 177.871 177.300 -0.026 0.000 1.151 366 P CA 1.283 64.387 63.100 0.006 0.000 0.787 366 P CB 0.124 31.784 31.700 -0.066 0.000 0.788 367 K N -1.230 119.097 120.400 -0.121 0.000 2.103 367 K HA -0.026 4.330 4.320 0.061 0.000 0.204 367 K C 1.662 178.222 176.600 -0.068 0.000 1.052 367 K CA 1.229 57.395 56.287 -0.203 0.000 0.945 367 K CB -1.036 31.230 32.500 -0.392 0.000 0.722 367 K HN 0.064 nan 8.250 nan 0.000 0.443 368 F N 1.680 121.654 119.950 0.040 0.000 2.134 368 F HA -0.140 4.416 4.527 0.049 0.000 0.299 368 F C 1.937 177.778 175.800 0.068 0.000 1.097 368 F CA 1.364 59.397 58.000 0.055 0.000 1.264 368 F CB -0.364 38.658 39.000 0.038 0.000 1.001 368 F HN 0.109 nan 8.300 nan 0.000 0.479 369 E N -0.566 119.783 120.200 0.248 0.000 2.058 369 E HA -0.263 4.124 4.350 0.061 0.000 0.194 369 E C 2.063 178.756 176.600 0.156 0.000 0.997 369 E CA 1.646 58.146 56.400 0.166 0.000 0.801 369 E CB -0.567 29.210 29.700 0.127 0.000 0.746 369 E HN 0.426 nan 8.360 nan 0.000 0.450 370 F N 1.622 121.594 119.950 0.036 0.000 2.102 370 F HA -0.155 4.425 4.527 0.088 0.000 0.298 370 F C 2.244 178.091 175.800 0.079 0.000 1.105 370 F CA 1.425 59.444 58.000 0.031 0.000 1.239 370 F CB -0.342 38.635 39.000 -0.039 0.000 0.991 370 F HN -0.041 nan 8.300 nan 0.000 0.474 371 A N 0.077 122.948 122.820 0.086 0.000 1.908 371 A HA -0.152 4.205 4.320 0.061 0.000 0.218 371 A C 2.297 179.887 177.584 0.009 0.000 1.181 371 A CA 2.152 54.208 52.037 0.031 0.000 0.627 371 A CB -1.439 17.631 19.000 0.116 0.000 0.818 371 A HN 0.304 nan 8.150 nan 0.000 0.445 372 V N 0.066 120.010 119.914 0.051 0.000 2.295 372 V HA -0.268 3.888 4.120 0.061 0.000 0.246 372 V C 2.446 178.528 176.094 -0.021 0.000 1.049 372 V CA 2.358 64.684 62.300 0.044 0.000 1.024 372 V CB -0.665 31.203 31.823 0.074 0.000 0.648 372 V HN 0.538 nan 8.190 nan 0.000 0.447 373 K N -1.024 119.341 120.400 -0.058 0.000 2.148 373 K HA -0.147 4.210 4.320 0.061 0.000 0.204 373 K C 2.072 178.579 176.600 -0.154 0.000 1.050 373 K CA 1.605 57.834 56.287 -0.095 0.000 0.942 373 K CB -0.244 32.209 32.500 -0.080 0.000 0.724 373 K HN 0.443 nan 8.250 nan 0.000 0.446 374 F N 2.474 122.147 119.950 -0.462 0.000 2.149 374 F HA -0.091 4.442 4.527 0.010 0.000 0.294 374 F C 1.707 177.348 175.800 -0.266 0.000 1.095 374 F CA 1.133 58.842 58.000 -0.486 0.000 1.276 374 F CB -0.120 38.369 39.000 -0.851 0.000 1.023 374 F HN -0.011 nan 8.300 nan 0.000 0.480 375 N N 0.921 119.582 118.700 -0.064 0.000 2.258 375 N HA -0.176 4.600 4.740 0.061 0.000 0.187 375 N C 1.805 177.238 175.510 -0.129 0.000 1.012 375 N CA 1.291 54.292 53.050 -0.081 0.000 0.870 375 N CB -0.764 37.735 38.487 0.020 0.000 0.977 375 N HN 0.397 nan 8.380 nan 0.000 0.434 376 A N 0.482 123.224 122.820 -0.130 0.000 2.168 376 A HA 0.046 4.402 4.320 0.061 0.000 0.215 376 A C 2.112 179.585 177.584 -0.185 0.000 1.152 376 A CA 0.370 52.333 52.037 -0.123 0.000 0.716 376 A CB -0.497 18.448 19.000 -0.091 0.000 0.794 376 A HN 0.226 nan 8.150 nan 0.000 0.465 377 L N -1.242 119.803 121.223 -0.296 0.000 2.275 377 L HA -0.108 4.268 4.340 0.061 0.000 0.215 377 L C 0.580 177.238 176.870 -0.353 0.000 1.119 377 L CA 1.023 55.639 54.840 -0.372 0.000 0.790 377 L CB -0.621 41.103 42.059 -0.558 0.000 0.919 377 L HN 0.515 nan 8.230 nan 0.000 0.443 378 E N -0.558 119.481 120.200 -0.268 0.000 2.791 378 E HA -0.209 4.177 4.350 0.061 0.000 0.271 378 E C -0.149 176.364 176.600 -0.144 0.000 1.044 378 E CA 0.024 56.330 56.400 -0.157 0.000 0.814 378 E CB -1.996 27.652 29.700 -0.086 0.000 1.400 378 E HN 0.396 nan 8.360 nan 0.000 0.423 379 L N 1.533 122.605 121.223 -0.252 0.000 2.514 379 L HA 0.021 4.397 4.340 0.061 0.000 0.280 379 L C 1.124 177.997 176.870 0.006 0.000 1.223 379 L CA 0.546 55.301 54.840 -0.142 0.000 0.864 379 L CB 0.009 41.924 42.059 -0.240 0.000 1.118 379 L HN 0.178 nan 8.230 nan 0.000 0.494 380 D N -0.010 120.432 120.400 0.070 0.000 2.569 380 D HA 0.122 4.798 4.640 0.061 0.000 0.266 380 D C 0.343 176.671 176.300 0.046 0.000 1.164 380 D CA -0.649 53.386 54.000 0.057 0.000 1.071 380 D CB 0.594 41.412 40.800 0.031 0.000 1.183 380 D HN 0.342 nan 8.370 nan 0.000 0.613 381 D N -0.737 119.711 120.400 0.081 0.000 2.144 381 D HA -0.159 4.517 4.640 0.061 0.000 0.199 381 D C 1.928 178.169 176.300 -0.099 0.000 0.984 381 D CA 1.945 55.977 54.000 0.054 0.000 0.834 381 D CB -0.153 40.878 40.800 0.385 0.000 0.955 381 D HN 0.488 nan 8.370 nan 0.000 0.465 382 S N 0.649 116.323 115.700 -0.044 0.000 2.406 382 S HA -0.117 4.390 4.470 0.061 0.000 0.228 382 S C 1.504 176.075 174.600 -0.049 0.000 1.020 382 S CA 0.732 58.871 58.200 -0.100 0.000 0.965 382 S CB 0.013 62.923 63.200 -0.484 0.000 0.798 382 S HN 0.029 nan 8.310 nan 0.000 0.488 383 D N 2.140 122.528 120.400 -0.020 0.000 2.097 383 D HA -0.020 4.656 4.640 0.061 0.000 0.195 383 D C 2.027 178.376 176.300 0.081 0.000 0.989 383 D CA 1.158 55.188 54.000 0.051 0.000 0.827 383 D CB -0.397 40.451 40.800 0.081 0.000 0.966 383 D HN 0.394 nan 8.370 nan 0.000 0.456 384 L N 0.898 122.141 121.223 0.033 0.000 2.093 384 L HA -0.099 4.277 4.340 0.061 0.000 0.208 384 L C 2.642 179.504 176.870 -0.012 0.000 1.085 384 L CA 0.832 55.734 54.840 0.104 0.000 0.755 384 L CB -0.431 41.695 42.059 0.111 0.000 0.904 384 L HN -0.045 nan 8.230 nan 0.000 0.435 385 A N 0.764 123.378 122.820 -0.344 0.000 1.917 385 A HA -0.230 4.126 4.320 0.061 0.000 0.219 385 A C 2.180 179.875 177.584 0.185 0.000 1.182 385 A CA 1.985 53.899 52.037 -0.205 0.000 0.633 385 A CB -0.738 18.148 19.000 -0.190 0.000 0.819 385 A HN 0.436 nan 8.150 nan 0.000 0.448 386 I N -2.367 118.307 120.570 0.174 0.000 2.406 386 I HA -0.111 4.095 4.170 0.061 0.000 0.249 386 I C 2.334 178.622 176.117 0.285 0.000 1.122 386 I CA 1.076 62.515 61.300 0.231 0.000 1.431 386 I CB -0.412 37.706 38.000 0.197 0.000 1.087 386 I HN 0.378 nan 8.210 nan 0.000 0.424 387 F N 2.293 122.326 119.950 0.139 0.000 2.146 387 F HA -0.172 4.392 4.527 0.063 0.000 0.298 387 F C 2.322 178.216 175.800 0.157 0.000 1.096 387 F CA 1.352 59.446 58.000 0.157 0.000 1.275 387 F CB -0.242 38.862 39.000 0.174 0.000 1.008 387 F HN -0.143 nan 8.300 nan 0.000 0.480 388 I N 1.222 121.816 120.570 0.039 0.000 2.118 388 I HA -0.335 3.872 4.170 0.061 0.000 0.241 388 I C 2.792 178.954 176.117 0.074 0.000 1.070 388 I CA 1.604 62.892 61.300 -0.020 0.000 1.327 388 I CB -2.115 35.944 38.000 0.097 0.000 1.034 388 I HN 0.246 nan 8.210 nan 0.000 0.405 389 A N 0.335 123.290 122.820 0.225 0.000 1.908 389 A HA -0.171 4.185 4.320 0.061 0.000 0.218 389 A C 2.550 180.184 177.584 0.083 0.000 1.181 389 A CA 2.092 54.225 52.037 0.160 0.000 0.627 389 A CB -1.059 18.044 19.000 0.172 0.000 0.818 389 A HN 0.268 nan 8.150 nan 0.000 0.445 390 V N 0.095 120.058 119.914 0.081 0.000 2.332 390 V HA -0.301 3.856 4.120 0.061 0.000 0.248 390 V C 2.415 178.502 176.094 -0.012 0.000 1.055 390 V CA 2.108 64.448 62.300 0.067 0.000 1.038 390 V CB -0.731 31.177 31.823 0.143 0.000 0.651 390 V HN 0.580 nan 8.190 nan 0.000 0.450 391 I N -0.452 120.033 120.570 -0.142 0.000 2.163 391 I HA -0.292 3.914 4.170 0.061 0.000 0.243 391 I C 2.292 178.381 176.117 -0.046 0.000 1.085 391 I CA 1.936 63.139 61.300 -0.160 0.000 1.347 391 I CB -0.311 37.493 38.000 -0.327 0.000 1.044 391 I HN 0.226 nan 8.210 nan 0.000 0.408 392 I N 0.045 120.608 120.570 -0.011 0.000 2.208 392 I HA -0.258 3.949 4.170 0.061 0.000 0.245 392 I C 1.200 177.379 176.117 0.103 0.000 1.097 392 I CA 0.962 62.288 61.300 0.043 0.000 1.363 392 I CB -0.122 37.883 38.000 0.007 0.000 1.051 392 I HN 0.156 nan 8.210 nan 0.000 0.413 393 L N 1.782 123.064 121.223 0.098 0.000 2.873 393 L HA 0.156 4.532 4.340 0.061 0.000 0.236 393 L C 0.063 176.978 176.870 0.076 0.000 1.375 393 L CA 0.483 55.394 54.840 0.118 0.000 1.239 393 L CB -1.143 40.989 42.059 0.123 0.000 1.603 393 L HN 0.092 nan 8.230 nan 0.000 0.430 394 S N -0.110 115.625 115.700 0.058 0.000 2.430 394 S HA 0.321 4.827 4.470 0.061 0.000 0.289 394 S C 1.383 175.994 174.600 0.019 0.000 1.143 394 S CA -0.408 57.811 58.200 0.031 0.000 1.067 394 S CB 1.655 64.864 63.200 0.015 0.000 0.964 394 S HN 0.573 nan 8.310 nan 0.000 0.485 395 G N 1.658 110.467 108.800 0.014 0.000 2.848 395 G HA2 -0.082 3.915 3.960 0.061 0.000 0.208 395 G HA3 -0.082 3.915 3.960 0.061 0.000 0.208 395 G C 0.640 175.528 174.900 -0.020 0.000 1.152 395 G CA 0.061 45.161 45.100 0.001 0.000 0.789 395 G HN 0.776 nan 8.290 nan 0.000 0.531 396 D N -0.110 120.272 120.400 -0.031 0.000 2.388 396 D HA 0.037 4.713 4.640 0.061 0.000 0.221 396 D C 0.628 176.860 176.300 -0.112 0.000 1.133 396 D CA -0.487 53.479 54.000 -0.057 0.000 0.831 396 D CB 0.047 40.821 40.800 -0.043 0.000 0.962 396 D HN -0.025 nan 8.370 nan 0.000 0.502 397 R N 1.279 121.697 120.500 -0.136 0.000 2.543 397 R HA 0.324 4.700 4.340 0.061 0.000 0.277 397 R C -2.362 173.746 176.300 -0.321 0.000 1.074 397 R CA -1.906 54.014 56.100 -0.301 0.000 1.076 397 R CB -0.781 29.357 30.300 -0.270 0.000 0.993 397 R HN 0.056 nan 8.270 nan 0.000 0.459 398 P HA 0.022 nan 4.420 nan 0.000 0.262 398 P C 0.556 177.761 177.300 -0.158 0.000 1.182 398 P CA 0.967 63.898 63.100 -0.281 0.000 0.761 398 P CB 0.425 31.948 31.700 -0.296 0.000 0.795 399 G N 2.038 110.795 108.800 -0.072 0.000 2.131 399 G HA2 -0.211 3.786 3.960 0.061 0.000 0.223 399 G HA3 -0.211 3.786 3.960 0.061 0.000 0.223 399 G C -0.132 174.764 174.900 -0.007 0.000 0.990 399 G CA -0.620 44.470 45.100 -0.015 0.000 0.671 399 G HN 0.442 nan 8.290 nan 0.000 0.521 400 L N 0.533 121.740 121.223 -0.026 0.000 2.367 400 L HA 0.403 4.779 4.340 0.061 0.000 0.275 400 L C 2.037 178.895 176.870 -0.019 0.000 1.129 400 L CA -0.710 54.119 54.840 -0.019 0.000 0.839 400 L CB 0.866 42.909 42.059 -0.027 0.000 1.133 400 L HN 0.107 nan 8.230 nan 0.000 0.453 401 L N 2.443 123.655 121.223 -0.018 0.000 2.049 401 L HA -0.015 4.362 4.340 0.061 0.000 0.203 401 L C 0.367 177.225 176.870 -0.021 0.000 1.074 401 L CA 1.099 55.928 54.840 -0.018 0.000 0.749 401 L CB -0.124 41.923 42.059 -0.019 0.000 0.907 401 L HN 0.676 nan 8.230 nan 0.000 0.439 402 N N -0.689 117.996 118.700 -0.025 0.000 2.621 402 N HA 0.198 4.974 4.740 0.061 0.000 0.237 402 N C 0.514 176.011 175.510 -0.022 0.000 0.997 402 N CA -0.359 52.677 53.050 -0.024 0.000 0.918 402 N CB 2.223 40.693 38.487 -0.028 0.000 1.122 402 N HN -0.145 nan 8.380 nan 0.000 0.510 403 V N 2.250 122.154 119.914 -0.017 0.000 2.323 403 V HA -0.222 3.934 4.120 0.061 0.000 0.244 403 V C 2.435 178.525 176.094 -0.006 0.000 1.041 403 V CA 1.668 63.961 62.300 -0.013 0.000 1.025 403 V CB -0.245 31.570 31.823 -0.013 0.000 0.656 403 V HN 0.580 nan 8.190 nan 0.000 0.451 404 K N 1.073 121.470 120.400 -0.006 0.000 2.020 404 K HA -0.157 4.199 4.320 0.061 0.000 0.212 404 K C -0.146 176.454 176.600 0.000 0.000 1.050 404 K CA 2.187 58.474 56.287 -0.001 0.000 0.929 404 K CB -1.422 31.076 32.500 -0.002 0.000 0.714 404 K HN 0.424 nan 8.250 nan 0.000 0.443 405 P HA -0.136 nan 4.420 nan 0.000 0.220 405 P C 1.236 178.537 177.300 0.000 0.000 1.148 405 P CA 1.373 64.469 63.100 -0.007 0.000 0.803 405 P CB -0.022 31.666 31.700 -0.020 0.000 0.782 406 I N 0.288 120.858 120.570 -0.000 0.000 2.252 406 I HA -0.181 4.025 4.170 0.061 0.000 0.245 406 I C 2.448 178.585 176.117 0.033 0.000 1.102 406 I CA 1.426 62.736 61.300 0.016 0.000 1.385 406 I CB -0.670 37.337 38.000 0.012 0.000 1.064 406 I HN -0.064 nan 8.210 nan 0.000 0.414 407 E N 0.634 120.850 120.200 0.025 0.000 2.204 407 E HA -0.202 4.185 4.350 0.061 0.000 0.194 407 E C 1.514 178.136 176.600 0.037 0.000 0.989 407 E CA 0.996 57.416 56.400 0.032 0.000 0.824 407 E CB -0.032 29.683 29.700 0.024 0.000 0.756 407 E HN 0.467 nan 8.360 nan 0.000 0.477 408 D N 0.667 121.085 120.400 0.030 0.000 2.123 408 D HA -0.094 4.582 4.640 0.061 0.000 0.200 408 D C 1.991 178.314 176.300 0.039 0.000 0.976 408 D CA 0.767 54.785 54.000 0.030 0.000 0.831 408 D CB -0.103 40.708 40.800 0.020 0.000 0.974 408 D HN 0.180 nan 8.370 nan 0.000 0.469 409 I N 0.840 121.436 120.570 0.043 0.000 2.142 409 I HA -0.275 3.931 4.170 0.061 0.000 0.240 409 I C 2.631 178.791 176.117 0.072 0.000 1.078 409 I CA 1.105 62.440 61.300 0.057 0.000 1.343 409 I CB -0.298 37.742 38.000 0.067 0.000 1.046 409 I HN -0.028 nan 8.210 nan 0.000 0.405 410 Q N 0.637 120.482 119.800 0.075 0.000 2.181 410 Q HA -0.299 4.077 4.340 0.061 0.000 0.205 410 Q C 1.955 178.013 176.000 0.097 0.000 0.980 410 Q CA 2.034 57.889 55.803 0.088 0.000 0.862 410 Q CB -0.193 28.593 28.738 0.080 0.000 0.905 410 Q HN 0.554 nan 8.270 nan 0.000 0.429 411 D N -0.025 120.424 120.400 0.081 0.000 2.117 411 D HA -0.202 4.474 4.640 0.061 0.000 0.197 411 D C 1.577 177.924 176.300 0.077 0.000 0.987 411 D CA 1.256 55.306 54.000 0.083 0.000 0.829 411 D CB -0.192 40.645 40.800 0.063 0.000 0.961 411 D HN 0.189 nan 8.370 nan 0.000 0.460 412 N N 0.229 118.968 118.700 0.065 0.000 2.166 412 N HA -0.097 4.679 4.740 0.061 0.000 0.186 412 N C 2.203 177.757 175.510 0.073 0.000 1.019 412 N CA 0.806 53.890 53.050 0.057 0.000 0.856 412 N CB -0.372 38.145 38.487 0.049 0.000 0.993 412 N HN 0.274 nan 8.380 nan 0.000 0.426 413 L N -0.193 121.087 121.223 0.094 0.000 2.109 413 L HA -0.055 4.322 4.340 0.061 0.000 0.207 413 L C 2.245 179.206 176.870 0.151 0.000 1.086 413 L CA 0.509 55.421 54.840 0.120 0.000 0.760 413 L CB -0.370 41.767 42.059 0.130 0.000 0.910 413 L HN 0.154 nan 8.230 nan 0.000 0.437 414 L N -0.718 120.608 121.223 0.171 0.000 1.994 414 L HA -0.247 4.129 4.340 0.061 0.000 0.208 414 L C 2.794 179.737 176.870 0.121 0.000 1.071 414 L CA 1.400 56.397 54.840 0.262 0.000 0.745 414 L CB -0.519 41.717 42.059 0.295 0.000 0.892 414 L HN 0.297 nan 8.230 nan 0.000 0.431 415 Q N -0.524 119.305 119.800 0.050 0.000 2.096 415 Q HA -0.296 4.080 4.340 0.061 0.000 0.208 415 Q C 2.346 178.312 176.000 -0.057 0.000 0.993 415 Q CA 2.037 57.818 55.803 -0.038 0.000 0.862 415 Q CB -0.328 28.407 28.738 -0.006 0.000 0.915 415 Q HN 0.609 nan 8.270 nan 0.000 0.416 416 A N 0.466 123.290 122.820 0.007 0.000 1.930 416 A HA -0.170 4.186 4.320 0.061 0.000 0.217 416 A C 1.994 179.591 177.584 0.022 0.000 1.175 416 A CA 1.080 53.129 52.037 0.019 0.000 0.627 416 A CB -0.585 18.450 19.000 0.059 0.000 0.815 416 A HN 0.345 nan 8.150 nan 0.000 0.443 417 L N 0.243 121.507 121.223 0.069 0.000 1.989 417 L HA -0.190 4.186 4.340 0.061 0.000 0.211 417 L C 2.296 179.157 176.870 -0.015 0.000 1.071 417 L CA 2.747 57.658 54.840 0.118 0.000 0.749 417 L CB -0.872 41.369 42.059 0.302 0.000 0.890 417 L HN 0.618 nan 8.230 nan 0.000 0.431 418 E N -0.903 119.106 120.200 -0.318 0.000 2.086 418 E HA -0.311 4.075 4.350 0.061 0.000 0.200 418 E C 2.220 178.657 176.600 -0.272 0.000 1.012 418 E CA 1.990 57.997 56.400 -0.655 0.000 0.812 418 E CB -0.321 28.747 29.700 -1.054 0.000 0.743 418 E HN 0.439 nan 8.360 nan 0.000 0.453 419 L N 0.907 122.026 121.223 -0.173 0.000 2.093 419 L HA -0.171 4.205 4.340 0.061 0.000 0.208 419 L C 2.457 179.293 176.870 -0.057 0.000 1.085 419 L CA 1.851 56.633 54.840 -0.096 0.000 0.755 419 L CB -0.495 41.522 42.059 -0.070 0.000 0.904 419 L HN 0.161 nan 8.230 nan 0.000 0.435 420 Q N -0.243 119.537 119.800 -0.034 0.000 2.030 420 Q HA -0.207 4.169 4.340 0.061 0.000 0.204 420 Q C 2.064 178.067 176.000 0.005 0.000 0.986 420 Q CA 2.390 58.186 55.803 -0.012 0.000 0.843 420 Q CB -0.531 28.219 28.738 0.020 0.000 0.904 420 Q HN 0.597 nan 8.270 nan 0.000 0.420 421 L N -0.072 121.182 121.223 0.052 0.000 2.056 421 L HA -0.161 4.215 4.340 0.061 0.000 0.207 421 L C 2.470 179.390 176.870 0.084 0.000 1.078 421 L CA 1.536 56.462 54.840 0.143 0.000 0.749 421 L CB -0.508 41.634 42.059 0.138 0.000 0.901 421 L HN 0.202 nan 8.230 nan 0.000 0.433 422 K N 0.273 120.679 120.400 0.010 0.000 2.103 422 K HA -0.163 4.193 4.320 0.061 0.000 0.207 422 K C 2.068 178.656 176.600 -0.021 0.000 1.048 422 K CA 1.283 57.565 56.287 -0.009 0.000 0.930 422 K CB -0.159 32.316 32.500 -0.041 0.000 0.716 422 K HN 0.258 nan 8.250 nan 0.000 0.444 423 L N 0.240 121.439 121.223 -0.041 0.000 2.209 423 L HA -0.060 4.316 4.340 0.061 0.000 0.207 423 L C 2.047 178.855 176.870 -0.103 0.000 1.094 423 L CA 0.563 55.366 54.840 -0.062 0.000 0.790 423 L CB -0.121 41.902 42.059 -0.061 0.000 0.932 423 L HN 0.159 nan 8.230 nan 0.000 0.447 424 N N -1.050 117.559 118.700 -0.153 0.000 2.409 424 N HA -0.065 4.711 4.740 0.061 0.000 0.174 424 N C 0.403 175.610 175.510 -0.505 0.000 1.037 424 N CA 0.789 53.633 53.050 -0.343 0.000 0.898 424 N CB 0.416 38.648 38.487 -0.426 0.000 1.010 424 N HN 0.247 nan 8.380 nan 0.000 0.445 425 H N -0.757 118.286 119.070 -0.044 0.000 2.511 425 H HA 0.257 4.848 4.556 0.059 0.000 0.228 425 H C -1.839 173.469 175.328 -0.034 0.000 1.424 425 H CA -1.116 54.906 56.048 -0.043 0.000 1.321 425 H CB 1.366 31.097 29.762 -0.050 0.000 1.720 425 H HN 0.246 nan 8.280 nan 0.000 0.512 426 P HA -0.133 nan 4.420 nan 0.000 0.218 426 P C 1.192 178.506 177.300 0.022 0.000 1.149 426 P CA 1.078 64.188 63.100 0.017 0.000 0.817 426 P CB 0.645 32.340 31.700 -0.008 0.000 0.785 427 E N 0.116 120.331 120.200 0.026 0.000 2.358 427 E HA 0.012 4.398 4.350 0.061 0.000 0.195 427 E C 0.511 177.121 176.600 0.015 0.000 1.010 427 E CA 0.474 56.884 56.400 0.017 0.000 0.856 427 E CB -0.614 29.093 29.700 0.010 0.000 0.795 427 E HN 0.256 nan 8.360 nan 0.000 0.504 428 S N 1.135 116.850 115.700 0.026 0.000 2.405 428 S HA 0.184 4.690 4.470 0.061 0.000 0.291 428 S C 0.205 174.804 174.600 -0.001 0.000 1.137 428 S CA -0.363 57.834 58.200 -0.006 0.000 1.061 428 S CB 0.977 64.148 63.200 -0.049 0.000 1.001 428 S HN -0.036 nan 8.310 nan 0.000 0.507 429 S N 3.240 118.938 115.700 -0.003 0.000 2.516 429 S HA 0.075 4.582 4.470 0.061 0.000 0.282 429 S C 0.589 175.193 174.600 0.006 0.000 1.286 429 S CA -0.076 58.127 58.200 0.005 0.000 1.066 429 S CB -0.091 63.111 63.200 0.002 0.000 0.884 429 S HN 0.678 nan 8.310 nan 0.000 0.491 430 Q N 1.670 121.487 119.800 0.028 0.000 2.503 430 Q HA -0.186 4.190 4.340 0.061 0.000 0.267 430 Q C 0.516 176.535 176.000 0.032 0.000 1.030 430 Q CA 0.524 56.353 55.803 0.044 0.000 1.041 430 Q CB -2.040 26.714 28.738 0.027 0.000 1.406 430 Q HN 0.765 nan 8.270 nan 0.000 0.524 431 L N -0.447 120.788 121.223 0.019 0.000 2.079 431 L HA -0.102 4.274 4.340 0.061 0.000 0.210 431 L C 1.851 178.739 176.870 0.029 0.000 1.081 431 L CA 2.266 57.088 54.840 -0.031 0.000 0.752 431 L CB -0.587 41.423 42.059 -0.081 0.000 0.896 431 L HN 0.388 nan 8.230 nan 0.000 0.433 432 F N 0.488 120.408 119.950 -0.050 0.000 2.065 432 F HA -0.274 4.287 4.527 0.057 0.000 0.298 432 F C 2.339 178.132 175.800 -0.012 0.000 1.112 432 F CA 1.827 59.813 58.000 -0.022 0.000 1.212 432 F CB -0.923 38.081 39.000 0.007 0.000 0.975 432 F HN 0.146 nan 8.300 nan 0.000 0.476 433 A N 0.153 122.946 122.820 -0.045 0.000 1.933 433 A HA -0.186 4.170 4.320 0.061 0.000 0.218 433 A C 2.241 179.752 177.584 -0.122 0.000 1.175 433 A CA 1.769 53.717 52.037 -0.148 0.000 0.628 433 A CB -0.639 18.341 19.000 -0.032 0.000 0.814 433 A HN 0.506 nan 8.150 nan 0.000 0.444 434 K N -0.925 119.424 120.400 -0.085 0.000 2.103 434 K HA -0.031 4.325 4.320 0.061 0.000 0.204 434 K C 1.834 178.371 176.600 -0.105 0.000 1.052 434 K CA 1.005 57.242 56.287 -0.084 0.000 0.945 434 K CB -0.333 32.112 32.500 -0.092 0.000 0.722 434 K HN 0.357 nan 8.250 nan 0.000 0.443 435 L N 1.825 122.953 121.223 -0.158 0.000 2.017 435 L HA -0.133 4.243 4.340 0.061 0.000 0.208 435 L C 1.968 178.780 176.870 -0.097 0.000 1.073 435 L CA 1.520 56.231 54.840 -0.214 0.000 0.745 435 L CB -0.548 41.343 42.059 -0.281 0.000 0.894 435 L HN 0.110 nan 8.230 nan 0.000 0.432 436 L N -1.123 120.014 121.223 -0.143 0.000 2.042 436 L HA -0.279 4.098 4.340 0.061 0.000 0.210 436 L C 2.581 179.466 176.870 0.024 0.000 1.076 436 L CA 1.444 56.243 54.840 -0.069 0.000 0.749 436 L CB -0.688 41.221 42.059 -0.250 0.000 0.893 436 L HN 0.393 nan 8.230 nan 0.000 0.432 437 Q N -0.271 119.527 119.800 -0.005 0.000 2.226 437 Q HA -0.181 4.195 4.340 0.061 0.000 0.204 437 Q C 2.022 178.083 176.000 0.102 0.000 0.975 437 Q CA 0.925 56.749 55.803 0.034 0.000 0.866 437 Q CB 0.013 28.757 28.738 0.009 0.000 0.915 437 Q HN 0.249 nan 8.270 nan 0.000 0.440 438 K N 0.391 120.880 120.400 0.148 0.000 2.362 438 K HA -0.011 4.346 4.320 0.061 0.000 0.200 438 K C 1.617 178.426 176.600 0.348 0.000 1.046 438 K CA 0.879 57.342 56.287 0.293 0.000 0.952 438 K CB -0.089 32.647 32.500 0.394 0.000 0.753 438 K HN 0.294 nan 8.250 nan 0.000 0.466 439 M N 0.144 119.919 119.600 0.292 0.000 2.460 439 M HA -0.128 4.388 4.480 0.061 0.000 0.263 439 M C 1.983 178.362 176.300 0.131 0.000 1.071 439 M CA 1.519 56.959 55.300 0.234 0.000 1.096 439 M CB -0.229 32.497 32.600 0.209 0.000 1.408 439 M HN 0.173 nan 8.290 nan 0.000 0.463 440 T N -1.486 113.138 114.554 0.117 0.000 2.937 440 T HA -0.084 4.302 4.350 0.061 0.000 0.260 440 T C 1.130 175.879 174.700 0.081 0.000 1.051 440 T CA 1.443 63.591 62.100 0.079 0.000 1.141 440 T CB -0.191 68.712 68.868 0.058 0.000 0.879 440 T HN 0.243 nan 8.240 nan 0.000 0.459 441 D N 1.367 121.845 120.400 0.130 0.000 2.158 441 D HA -0.058 4.618 4.640 0.061 0.000 0.197 441 D C 2.005 178.318 176.300 0.021 0.000 0.995 441 D CA 0.931 55.018 54.000 0.146 0.000 0.846 441 D CB -0.420 40.578 40.800 0.330 0.000 0.941 441 D HN 0.373 nan 8.370 nan 0.000 0.456 442 L N 0.117 121.327 121.223 -0.022 0.000 2.072 442 L HA -0.055 4.321 4.340 0.061 0.000 0.205 442 L C 2.469 179.298 176.870 -0.068 0.000 1.079 442 L CA 0.684 55.409 54.840 -0.192 0.000 0.752 442 L CB -0.062 41.913 42.059 -0.141 0.000 0.906 442 L HN -0.035 nan 8.230 nan 0.000 0.436 443 R N -0.049 120.448 120.500 -0.006 0.000 2.117 443 R HA -0.190 4.187 4.340 0.061 0.000 0.243 443 R C 2.076 178.393 176.300 0.027 0.000 1.143 443 R CA 1.268 57.380 56.100 0.021 0.000 0.968 443 R CB -0.578 29.737 30.300 0.025 0.000 0.863 443 R HN 0.537 nan 8.270 nan 0.000 0.444 444 Q N -0.118 119.690 119.800 0.013 0.000 2.137 444 Q HA -0.005 4.371 4.340 0.061 0.000 0.198 444 Q C 2.165 178.160 176.000 -0.008 0.000 0.960 444 Q CA 0.618 56.427 55.803 0.010 0.000 0.847 444 Q CB 0.018 28.765 28.738 0.015 0.000 0.915 444 Q HN 0.231 nan 8.270 nan 0.000 0.448 445 I N 0.448 120.987 120.570 -0.052 0.000 2.226 445 I HA -0.203 4.003 4.170 0.061 0.000 0.245 445 I C 2.436 178.566 176.117 0.023 0.000 1.100 445 I CA 0.924 62.158 61.300 -0.109 0.000 1.374 445 I CB -1.248 36.572 38.000 -0.301 0.000 1.057 445 I HN -0.036 nan 8.210 nan 0.000 0.413 446 V N 1.147 121.147 119.914 0.143 0.000 2.261 446 V HA -0.287 3.869 4.120 0.061 0.000 0.246 446 V C 2.766 178.989 176.094 0.216 0.000 1.047 446 V CA 2.434 64.912 62.300 0.298 0.000 1.015 446 V CB -1.353 30.609 31.823 0.233 0.000 0.642 446 V HN 0.590 nan 8.190 nan 0.000 0.446 447 T N -1.562 113.060 114.554 0.114 0.000 2.684 447 T HA -0.297 4.089 4.350 0.061 0.000 0.267 447 T C 1.711 176.442 174.700 0.051 0.000 1.036 447 T CA 1.974 64.119 62.100 0.075 0.000 1.148 447 T CB -0.526 68.368 68.868 0.043 0.000 0.863 447 T HN 0.551 nan 8.240 nan 0.000 0.436 448 E N 0.155 120.370 120.200 0.024 0.000 2.070 448 E HA -0.234 4.152 4.350 0.061 0.000 0.197 448 E C 2.188 178.752 176.600 -0.060 0.000 1.004 448 E CA 1.620 58.002 56.400 -0.031 0.000 0.805 448 E CB -0.264 29.400 29.700 -0.060 0.000 0.744 448 E HN 0.764 nan 8.360 nan 0.000 0.451 449 H N -0.292 118.725 119.070 -0.088 0.000 2.387 449 H HA -0.074 4.520 4.556 0.064 0.000 0.299 449 H C 1.909 177.282 175.328 0.075 0.000 1.090 449 H CA 1.466 57.474 56.048 -0.067 0.000 1.332 449 H CB 0.043 29.853 29.762 0.079 0.000 1.386 449 H HN -0.040 nan 8.280 nan 0.000 0.516 450 V N 0.500 120.521 119.914 0.179 0.000 2.307 450 V HA -0.252 3.904 4.120 0.061 0.000 0.245 450 V C 2.206 178.317 176.094 0.029 0.000 1.045 450 V CA 2.118 64.491 62.300 0.122 0.000 1.024 450 V CB -0.472 31.415 31.823 0.107 0.000 0.651 450 V HN 0.530 nan 8.190 nan 0.000 0.449 451 Q N -1.013 118.785 119.800 -0.002 0.000 2.291 451 Q HA -0.174 4.202 4.340 0.061 0.000 0.206 451 Q C 2.082 178.039 176.000 -0.072 0.000 0.976 451 Q CA 1.002 56.786 55.803 -0.031 0.000 0.875 451 Q CB -0.119 28.602 28.738 -0.029 0.000 0.927 451 Q HN 0.385 nan 8.270 nan 0.000 0.450 452 L N -0.137 120.992 121.223 -0.156 0.000 2.209 452 L HA -0.069 4.308 4.340 0.061 0.000 0.207 452 L C 1.680 178.561 176.870 0.018 0.000 1.094 452 L CA 1.155 55.860 54.840 -0.225 0.000 0.790 452 L CB -0.481 41.153 42.059 -0.709 0.000 0.932 452 L HN 0.214 nan 8.230 nan 0.000 0.447 453 L N -0.446 120.826 121.223 0.081 0.000 2.187 453 L HA -0.190 4.187 4.340 0.061 0.000 0.213 453 L C 2.589 179.505 176.870 0.077 0.000 1.100 453 L CA 1.337 56.281 54.840 0.174 0.000 0.765 453 L CB -0.957 41.209 42.059 0.178 0.000 0.904 453 L HN 0.383 nan 8.230 nan 0.000 0.437 454 Q N -1.064 118.754 119.800 0.030 0.000 2.079 454 Q HA -0.087 4.289 4.340 0.061 0.000 0.200 454 Q C 2.426 178.418 176.000 -0.012 0.000 0.974 454 Q CA 1.252 57.060 55.803 0.008 0.000 0.840 454 Q CB -0.812 27.925 28.738 -0.002 0.000 0.898 454 Q HN 0.370 nan 8.270 nan 0.000 0.430 455 V N 1.729 121.626 119.914 -0.028 0.000 2.332 455 V HA -0.245 3.911 4.120 0.061 0.000 0.248 455 V C 2.371 178.418 176.094 -0.078 0.000 1.055 455 V CA 1.320 63.586 62.300 -0.056 0.000 1.038 455 V CB -0.502 31.276 31.823 -0.075 0.000 0.651 455 V HN 0.234 nan 8.190 nan 0.000 0.450 456 I N 0.063 120.585 120.570 -0.081 0.000 2.113 456 I HA -0.224 3.982 4.170 0.061 0.000 0.238 456 I C 2.432 178.504 176.117 -0.076 0.000 1.070 456 I CA 1.722 62.938 61.300 -0.140 0.000 1.332 456 I CB -1.353 36.527 38.000 -0.200 0.000 1.044 456 I HN 0.355 nan 8.210 nan 0.000 0.402 457 K N 1.017 121.400 120.400 -0.028 0.000 2.074 457 K HA -0.267 4.089 4.320 0.061 0.000 0.209 457 K C 2.225 178.817 176.600 -0.014 0.000 1.048 457 K CA 1.946 58.229 56.287 -0.007 0.000 0.926 457 K CB 0.001 32.509 32.500 0.014 0.000 0.713 457 K HN 0.183 nan 8.250 nan 0.000 0.444 458 K N -0.226 120.161 120.400 -0.021 0.000 1.980 458 K HA -0.085 4.272 4.320 0.061 0.000 0.208 458 K C 1.732 178.316 176.600 -0.027 0.000 1.043 458 K CA 1.891 58.166 56.287 -0.021 0.000 0.938 458 K CB -0.100 32.388 32.500 -0.021 0.000 0.724 458 K HN 0.299 nan 8.250 nan 0.000 0.438 459 T N -0.895 113.634 114.554 -0.041 0.000 3.144 459 T HA 0.169 4.555 4.350 0.061 0.000 0.249 459 T C 0.213 174.888 174.700 -0.040 0.000 1.089 459 T CA -0.318 61.756 62.100 -0.042 0.000 0.989 459 T CB 0.208 69.044 68.868 -0.053 0.000 0.992 459 T HN 0.012 nan 8.240 nan 0.000 0.540 460 E N 0.804 120.981 120.200 -0.038 0.000 2.232 460 E HA 0.448 4.834 4.350 0.061 0.000 0.264 460 E C 0.428 177.023 176.600 -0.009 0.000 0.973 460 E CA -0.431 55.956 56.400 -0.022 0.000 0.849 460 E CB 2.003 31.688 29.700 -0.026 0.000 1.198 460 E HN 0.141 nan 8.360 nan 0.000 0.407 461 T N -0.670 113.885 114.554 0.001 0.000 3.042 461 T HA 0.001 4.388 4.350 0.061 0.000 0.245 461 T C 0.316 175.016 174.700 -0.001 0.000 1.029 461 T CA 0.055 62.155 62.100 -0.000 0.000 1.120 461 T CB 0.081 68.950 68.868 0.002 0.000 0.917 461 T HN 0.292 nan 8.240 nan 0.000 0.467 462 D N 1.163 121.563 120.400 -0.001 0.000 2.350 462 D HA 0.285 4.961 4.640 0.061 0.000 0.249 462 D C -0.551 175.749 176.300 0.001 0.000 1.119 462 D CA 0.113 54.110 54.000 -0.005 0.000 0.886 462 D CB 0.440 41.230 40.800 -0.015 0.000 1.195 462 D HN -0.067 nan 8.370 nan 0.000 0.437 463 M N 2.288 121.890 119.600 0.004 0.000 2.263 463 M HA 0.317 4.833 4.480 0.061 0.000 0.295 463 M C -1.290 175.018 176.300 0.012 0.000 1.028 463 M CA -0.549 54.759 55.300 0.013 0.000 0.921 463 M CB 1.460 34.066 32.600 0.010 0.000 1.601 463 M HN 0.362 nan 8.290 nan 0.000 0.440 464 S N 3.943 119.658 115.700 0.025 0.000 2.465 464 S HA 0.477 4.983 4.470 0.061 0.000 0.186 464 S C -1.525 173.094 174.600 0.032 0.000 0.839 464 S CA -0.523 57.683 58.200 0.011 0.000 1.037 464 S CB 0.561 63.763 63.200 0.002 0.000 1.407 464 S HN 0.550 nan 8.310 nan 0.000 0.396 465 L N 3.186 124.423 121.223 0.022 0.000 2.341 465 L HA 0.581 4.957 4.340 0.061 0.000 0.267 465 L C 0.087 176.962 176.870 0.009 0.000 1.009 465 L CA -0.589 54.290 54.840 0.066 0.000 0.819 465 L CB 1.128 43.250 42.059 0.106 0.000 1.323 465 L HN 0.524 nan 8.230 nan 0.000 0.425 466 H N 1.977 121.088 119.070 0.069 0.000 2.819 466 H HA 0.260 4.853 4.556 0.062 0.000 0.303 466 H C -1.728 173.616 175.328 0.026 0.000 1.058 466 H CA -1.156 54.916 56.048 0.041 0.000 1.471 466 H CB 0.676 30.450 29.762 0.020 0.000 1.480 466 H HN 0.492 nan 8.280 nan 0.000 0.517 467 P HA 0.000 nan 4.420 nan 0.000 0.216 467 P CA 0.000 63.140 63.100 0.066 0.000 0.800 467 P CB 0.000 31.723 31.700 0.039 0.000 0.726