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 2hwq_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 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.694 116.389 115.700 -0.008 0.000 2.368 208 S HA -0.150 4.342 4.470 0.037 0.000 0.225 208 S C 1.754 176.350 174.600 -0.006 0.000 1.030 208 S CA 2.229 60.423 58.200 -0.011 0.000 0.999 208 S CB -0.251 62.941 63.200 -0.014 0.000 0.844 208 S HN 0.512 nan 8.310 nan 0.000 0.459 209 A N 1.406 124.224 122.820 -0.003 0.000 1.902 209 A HA -0.117 4.225 4.320 0.037 0.000 0.217 209 A C 1.929 179.517 177.584 0.006 0.000 1.181 209 A CA 1.921 53.959 52.037 0.001 0.000 0.623 209 A CB -0.911 18.090 19.000 0.002 0.000 0.818 209 A HN 0.580 nan 8.150 nan 0.000 0.443 210 D N 0.023 120.425 120.400 0.005 0.000 2.144 210 D HA -0.090 4.573 4.640 0.037 0.000 0.200 210 D C 1.948 178.256 176.300 0.014 0.000 0.978 210 D CA 0.950 54.955 54.000 0.007 0.000 0.833 210 D CB -0.300 40.502 40.800 0.003 0.000 0.961 210 D HN 0.470 nan 8.370 nan 0.000 0.470 211 L N 0.511 121.740 121.223 0.010 0.000 2.093 211 L HA -0.121 4.242 4.340 0.037 0.000 0.208 211 L C 2.475 179.358 176.870 0.022 0.000 1.085 211 L CA 0.819 55.668 54.840 0.014 0.000 0.755 211 L CB -0.222 41.837 42.059 -0.001 0.000 0.904 211 L HN -0.082 nan 8.230 nan 0.000 0.435 212 R N 0.320 120.829 120.500 0.015 0.000 2.092 212 R HA -0.044 4.318 4.340 0.037 0.000 0.231 212 R C 2.322 178.647 176.300 0.042 0.000 1.119 212 R CA 1.382 57.494 56.100 0.019 0.000 0.970 212 R CB -1.039 29.265 30.300 0.007 0.000 0.864 212 R HN 0.336 nan 8.270 nan 0.000 0.440 213 A N 1.395 124.240 122.820 0.042 0.000 1.902 213 A HA -0.140 4.203 4.320 0.037 0.000 0.217 213 A C 2.184 179.825 177.584 0.095 0.000 1.181 213 A CA 1.217 53.289 52.037 0.060 0.000 0.623 213 A CB -0.524 18.497 19.000 0.036 0.000 0.818 213 A HN 0.224 nan 8.150 nan 0.000 0.443 214 L N -0.172 121.099 121.223 0.079 0.000 2.046 214 L HA -0.039 4.323 4.340 0.037 0.000 0.208 214 L C 2.610 179.577 176.870 0.162 0.000 1.077 214 L CA 2.251 57.159 54.840 0.114 0.000 0.747 214 L CB -0.940 41.166 42.059 0.078 0.000 0.896 214 L HN 0.330 nan 8.230 nan 0.000 0.432 215 A N -0.254 122.637 122.820 0.119 0.000 1.908 215 A HA -0.287 4.056 4.320 0.037 0.000 0.218 215 A C 2.473 180.151 177.584 0.158 0.000 1.181 215 A CA 2.103 54.212 52.037 0.122 0.000 0.627 215 A CB -0.699 18.340 19.000 0.066 0.000 0.818 215 A HN 0.564 nan 8.150 nan 0.000 0.445 216 K N -1.086 119.402 120.400 0.146 0.000 2.057 216 K HA -0.266 4.076 4.320 0.037 0.000 0.207 216 K C 2.016 178.753 176.600 0.229 0.000 1.049 216 K CA 1.894 58.291 56.287 0.184 0.000 0.931 216 K CB -0.383 32.198 32.500 0.136 0.000 0.714 216 K HN 0.675 nan 8.250 nan 0.000 0.440 217 H N 0.609 119.751 119.070 0.120 0.000 2.319 217 H HA -0.088 4.491 4.556 0.039 0.000 0.299 217 H C 1.868 177.278 175.328 0.137 0.000 1.092 217 H CA 2.182 58.291 56.048 0.103 0.000 1.302 217 H CB -0.198 29.602 29.762 0.064 0.000 1.373 217 H HN 0.172 nan 8.280 nan 0.000 0.497 218 L N -0.814 120.480 121.223 0.118 0.000 2.046 218 L HA -0.195 4.167 4.340 0.037 0.000 0.208 218 L C 2.314 179.343 176.870 0.265 0.000 1.077 218 L CA 1.518 56.448 54.840 0.150 0.000 0.747 218 L CB -0.644 41.569 42.059 0.257 0.000 0.896 218 L HN 0.349 nan 8.230 nan 0.000 0.432 219 Y N 1.223 121.588 120.300 0.108 0.000 2.145 219 Y HA -0.286 4.282 4.550 0.030 0.000 0.286 219 Y C 2.307 178.294 175.900 0.146 0.000 1.145 219 Y CA 1.729 59.882 58.100 0.088 0.000 1.148 219 Y CB -0.300 38.177 38.460 0.030 0.000 0.981 219 Y HN 0.228 nan 8.280 nan 0.000 0.507 220 D N -0.670 119.726 120.400 -0.007 0.000 2.117 220 D HA -0.156 4.506 4.640 0.037 0.000 0.197 220 D C 2.330 178.574 176.300 -0.094 0.000 0.987 220 D CA 1.682 55.617 54.000 -0.108 0.000 0.829 220 D CB -0.327 40.465 40.800 -0.013 0.000 0.961 220 D HN 0.351 nan 8.370 nan 0.000 0.460 221 S N 0.043 115.700 115.700 -0.072 0.000 2.368 221 S HA -0.184 4.308 4.470 0.037 0.000 0.225 221 S C 1.854 176.532 174.600 0.130 0.000 1.030 221 S CA 0.644 58.827 58.200 -0.028 0.000 0.999 221 S CB -0.469 62.654 63.200 -0.129 0.000 0.844 221 S HN 0.360 nan 8.310 nan 0.000 0.459 222 Y N 2.501 122.883 120.300 0.135 0.000 2.128 222 Y HA -0.180 4.385 4.550 0.025 0.000 0.284 222 Y C 1.933 177.793 175.900 -0.066 0.000 1.154 222 Y CA 1.292 59.413 58.100 0.035 0.000 1.149 222 Y CB -0.400 38.100 38.460 0.067 0.000 0.976 222 Y HN 0.099 nan 8.280 nan 0.000 0.505 223 I N 0.855 121.440 120.570 0.024 0.000 2.208 223 I HA -0.300 3.892 4.170 0.037 0.000 0.245 223 I C 2.226 178.260 176.117 -0.138 0.000 1.097 223 I CA 1.588 62.826 61.300 -0.103 0.000 1.363 223 I CB -1.278 36.583 38.000 -0.230 0.000 1.051 223 I HN 0.297 nan 8.210 nan 0.000 0.413 224 K N 0.173 120.487 120.400 -0.143 0.000 2.097 224 K HA -0.054 4.289 4.320 0.037 0.000 0.205 224 K C 2.163 178.620 176.600 -0.238 0.000 1.050 224 K CA 1.414 57.611 56.287 -0.150 0.000 0.938 224 K CB -0.001 32.429 32.500 -0.116 0.000 0.718 224 K HN 0.178 nan 8.250 nan 0.000 0.442 225 S N -0.077 115.376 115.700 -0.412 0.000 2.458 225 S HA 0.094 4.586 4.470 0.037 0.000 0.223 225 S C -0.090 174.005 174.600 -0.842 0.000 1.019 225 S CA 0.405 58.183 58.200 -0.703 0.000 0.937 225 S CB 0.190 62.774 63.200 -1.025 0.000 0.788 225 S HN 0.074 nan 8.310 nan 0.000 0.511 226 F N 1.827 121.596 119.950 -0.303 0.000 2.552 226 F HA 0.403 4.961 4.527 0.052 0.000 0.369 226 F C -1.955 173.697 175.800 -0.247 0.000 1.112 226 F CA -2.691 55.104 58.000 -0.342 0.000 1.129 226 F CB 1.102 39.737 39.000 -0.608 0.000 1.360 226 F HN -0.098 nan 8.300 nan 0.000 0.473 227 P HA -0.134 nan 4.420 nan 0.000 0.217 227 P C 0.563 177.869 177.300 0.011 0.000 1.150 227 P CA 0.879 63.971 63.100 -0.014 0.000 0.832 227 P CB 0.736 32.427 31.700 -0.015 0.000 0.787 228 L N 2.218 123.451 121.223 0.017 0.000 2.328 228 L HA 0.253 4.615 4.340 0.037 0.000 0.280 228 L C 0.308 177.194 176.870 0.026 0.000 1.111 228 L CA -0.538 54.318 54.840 0.026 0.000 0.909 228 L CB -0.666 41.408 42.059 0.025 0.000 1.277 228 L HN -0.051 nan 8.230 nan 0.000 0.433 229 T N 0.042 114.632 114.554 0.060 0.000 2.874 229 T HA 0.234 4.606 4.350 0.037 0.000 0.281 229 T C 1.132 175.911 174.700 0.131 0.000 0.994 229 T CA -0.368 61.802 62.100 0.118 0.000 1.015 229 T CB 1.141 70.117 68.868 0.181 0.000 1.028 229 T HN 0.599 nan 8.240 nan 0.000 0.523 230 K N 0.622 121.129 120.400 0.180 0.000 2.063 230 K HA -0.109 4.233 4.320 0.037 0.000 0.208 230 K C 2.444 179.116 176.600 0.119 0.000 1.048 230 K CA 1.392 57.765 56.287 0.143 0.000 0.928 230 K CB -0.899 31.693 32.500 0.154 0.000 0.713 230 K HN 0.736 nan 8.250 nan 0.000 0.442 231 A N 1.407 124.306 122.820 0.132 0.000 1.883 231 A HA -0.229 4.113 4.320 0.037 0.000 0.217 231 A C 1.974 179.610 177.584 0.087 0.000 1.186 231 A CA 1.997 54.096 52.037 0.104 0.000 0.624 231 A CB -0.489 18.582 19.000 0.118 0.000 0.822 231 A HN 0.348 nan 8.150 nan 0.000 0.444 232 K N -0.563 119.891 120.400 0.091 0.000 2.063 232 K HA -0.090 4.252 4.320 0.037 0.000 0.208 232 K C 2.293 178.935 176.600 0.071 0.000 1.048 232 K CA 1.249 57.580 56.287 0.073 0.000 0.928 232 K CB -0.320 32.221 32.500 0.069 0.000 0.713 232 K HN 0.462 nan 8.250 nan 0.000 0.442 233 A N 1.226 124.094 122.820 0.080 0.000 1.930 233 A HA -0.123 4.219 4.320 0.037 0.000 0.217 233 A C 1.950 179.584 177.584 0.083 0.000 1.175 233 A CA 1.151 53.239 52.037 0.086 0.000 0.627 233 A CB -0.219 18.836 19.000 0.092 0.000 0.815 233 A HN 0.085 nan 8.150 nan 0.000 0.443 234 R N 0.073 120.619 120.500 0.076 0.000 2.075 234 R HA 0.004 4.367 4.340 0.037 0.000 0.232 234 R C 2.355 178.682 176.300 0.045 0.000 1.126 234 R CA 1.362 57.499 56.100 0.062 0.000 0.963 234 R CB -1.631 28.703 30.300 0.057 0.000 0.858 234 R HN 0.504 nan 8.270 nan 0.000 0.435 235 A N 1.058 123.904 122.820 0.044 0.000 1.917 235 A HA -0.161 4.182 4.320 0.037 0.000 0.219 235 A C 2.307 179.906 177.584 0.024 0.000 1.182 235 A CA 1.598 53.654 52.037 0.032 0.000 0.633 235 A CB -0.575 18.447 19.000 0.036 0.000 0.819 235 A HN 0.248 nan 8.150 nan 0.000 0.448 236 I N -0.789 119.802 120.570 0.035 0.000 2.286 236 I HA -0.186 4.006 4.170 0.037 0.000 0.245 236 I C 2.242 178.357 176.117 -0.003 0.000 1.104 236 I CA 0.849 62.165 61.300 0.028 0.000 1.397 236 I CB -0.279 37.756 38.000 0.058 0.000 1.072 236 I HN 0.251 nan 8.210 nan 0.000 0.417 237 L N 0.061 121.294 121.223 0.016 0.000 2.191 237 L HA -0.157 4.205 4.340 0.037 0.000 0.212 237 L C 2.134 178.965 176.870 -0.065 0.000 1.103 237 L CA 1.126 55.950 54.840 -0.027 0.000 0.769 237 L CB -0.838 41.255 42.059 0.057 0.000 0.908 237 L HN 0.324 nan 8.230 nan 0.000 0.438 238 T N -1.325 113.212 114.554 -0.029 0.000 3.244 238 T HA 0.398 4.770 4.350 0.037 0.000 0.186 238 T C 0.692 175.367 174.700 -0.040 0.000 0.768 238 T CA 0.447 62.527 62.100 -0.034 0.000 2.211 238 T CB -0.033 68.827 68.868 -0.012 0.000 2.114 238 T HN 0.275 nan 8.240 nan 0.000 0.420 239 G N 1.082 109.870 108.800 -0.021 0.000 3.021 239 G HA2 0.421 4.403 3.960 0.037 0.000 0.243 239 G HA3 0.421 4.403 3.960 0.037 0.000 0.243 239 G C -1.463 173.432 174.900 -0.007 0.000 3.652 239 G CA -0.810 44.279 45.100 -0.018 0.000 0.499 239 G HN 0.201 nan 8.290 nan 0.000 0.342 240 K N 1.339 121.740 120.400 0.002 0.000 2.307 240 K HA 0.737 5.079 4.320 0.037 0.000 0.263 240 K C 0.697 177.302 176.600 0.008 0.000 0.973 240 K CA -0.083 56.207 56.287 0.006 0.000 0.846 240 K CB 1.668 34.175 32.500 0.011 0.000 1.100 240 K HN 0.687 nan 8.250 nan 0.000 0.438 241 T N 2.149 116.707 114.554 0.006 0.000 2.835 241 T HA -0.201 4.171 4.350 0.037 0.000 0.469 241 T C -0.022 174.683 174.700 0.009 0.000 0.780 241 T CA 0.959 63.063 62.100 0.008 0.000 2.422 241 T CB -1.481 67.393 68.868 0.010 0.000 1.640 241 T HN 0.768 nan 8.240 nan 0.000 0.525 242 T N 1.523 116.081 114.554 0.006 0.000 3.333 242 T HA 0.177 4.549 4.350 0.037 0.000 0.240 242 T C 1.179 175.886 174.700 0.012 0.000 0.961 242 T CA 0.087 62.192 62.100 0.007 0.000 1.215 242 T CB 0.260 69.129 68.868 0.001 0.000 1.031 242 T HN 0.717 nan 8.240 nan 0.000 0.709 243 D N 2.685 123.095 120.400 0.017 0.000 2.354 243 D HA -0.051 4.611 4.640 0.037 0.000 0.209 243 D C 0.780 177.094 176.300 0.024 0.000 1.015 243 D CA 0.026 54.037 54.000 0.019 0.000 0.867 243 D CB 0.100 40.911 40.800 0.018 0.000 0.933 243 D HN 0.828 nan 8.370 nan 0.000 0.520 244 K N -0.164 120.253 120.400 0.028 0.000 3.529 244 K HA 0.137 4.479 4.320 0.037 0.000 0.163 244 K C -0.679 175.949 176.600 0.047 0.000 1.066 244 K CA -0.507 55.803 56.287 0.038 0.000 0.748 244 K CB -0.167 32.357 32.500 0.039 0.000 0.839 244 K HN -0.105 nan 8.250 nan 0.000 0.503 245 S N 3.224 118.949 115.700 0.040 0.000 2.575 245 S HA 0.094 4.586 4.470 0.037 0.000 0.295 245 S C -1.415 173.228 174.600 0.072 0.000 1.267 245 S CA -0.619 57.604 58.200 0.038 0.000 1.074 245 S CB 0.075 63.287 63.200 0.019 0.000 0.829 245 S HN 0.435 nan 8.310 nan 0.000 0.497 246 P HA 0.155 nan 4.420 nan 0.000 0.271 246 P C -0.465 176.945 177.300 0.182 0.000 1.218 246 P CA -0.480 62.707 63.100 0.145 0.000 0.780 246 P CB 0.265 32.060 31.700 0.158 0.000 0.901 247 F N 3.187 123.192 119.950 0.093 0.000 2.495 247 F HA 0.203 4.753 4.527 0.037 0.000 0.365 247 F C 0.011 175.904 175.800 0.155 0.000 1.090 247 F CA -0.201 57.858 58.000 0.098 0.000 1.235 247 F CB 0.685 39.726 39.000 0.069 0.000 1.119 247 F HN 0.093 nan 8.300 nan 0.000 0.562 248 V N 8.862 128.454 119.914 -0.537 0.000 2.370 248 V HA 0.388 4.531 4.120 0.037 0.000 0.279 248 V C -0.247 175.612 176.094 -0.393 0.000 1.029 248 V CA -0.658 61.522 62.300 -0.199 0.000 0.870 248 V CB 0.688 32.517 31.823 0.009 0.000 0.984 248 V HN 0.660 nan 8.190 nan 0.000 0.451 249 I N 8.859 129.381 120.570 -0.079 0.000 2.281 249 I HA 0.265 4.457 4.170 0.037 0.000 0.293 249 I C 0.258 176.287 176.117 -0.146 0.000 1.085 249 I CA -0.220 61.000 61.300 -0.134 0.000 1.257 249 I CB 0.399 38.412 38.000 0.021 0.000 1.430 249 I HN 0.909 nan 8.210 nan 0.000 0.489 250 Y N 3.728 123.871 120.300 -0.262 0.000 2.500 250 Y HA 0.376 4.947 4.550 0.035 0.000 0.246 250 Y C 0.073 175.789 175.900 -0.308 0.000 1.146 250 Y CA -0.725 57.270 58.100 -0.175 0.000 1.230 250 Y CB 0.283 38.689 38.460 -0.091 0.000 1.214 250 Y HN 0.522 nan 8.280 nan 0.000 0.526 251 D N -1.478 118.297 120.400 -1.041 0.000 2.713 251 D HA 0.054 4.717 4.640 0.037 0.000 0.306 251 D C 0.377 176.035 176.300 -1.069 0.000 1.299 251 D CA -0.548 52.910 54.000 -0.904 0.000 0.823 251 D CB 0.844 41.426 40.800 -0.363 0.000 1.353 251 D HN 0.026 nan 8.370 nan 0.000 0.447 252 M N 0.725 120.079 119.600 -0.411 0.000 2.082 252 M HA -0.097 4.405 4.480 0.037 0.000 0.258 252 M C 1.483 177.661 176.300 -0.204 0.000 1.069 252 M CA 1.953 57.163 55.300 -0.151 0.000 1.102 252 M CB -1.093 31.533 32.600 0.043 0.000 1.336 252 M HN 0.440 nan 8.290 nan 0.000 0.404 253 N N -0.634 117.940 118.700 -0.211 0.000 2.270 253 N HA -0.070 4.692 4.740 0.037 0.000 0.181 253 N C 1.674 177.073 175.510 -0.185 0.000 1.016 253 N CA 1.538 54.496 53.050 -0.152 0.000 0.870 253 N CB -0.313 38.115 38.487 -0.098 0.000 0.979 253 N HN 0.547 nan 8.380 nan 0.000 0.431 254 S N -0.138 115.338 115.700 -0.374 0.000 2.428 254 S HA -0.049 4.443 4.470 0.037 0.000 0.230 254 S C 1.921 176.497 174.600 -0.040 0.000 1.014 254 S CA 0.338 58.392 58.200 -0.244 0.000 0.957 254 S CB -0.439 62.331 63.200 -0.716 0.000 0.784 254 S HN 0.232 nan 8.310 nan 0.000 0.499 255 L N 1.798 122.898 121.223 -0.205 0.000 2.017 255 L HA -0.007 4.355 4.340 0.037 0.000 0.208 255 L C 2.399 179.244 176.870 -0.042 0.000 1.073 255 L CA 1.837 56.630 54.840 -0.079 0.000 0.745 255 L CB -0.807 41.205 42.059 -0.078 0.000 0.894 255 L HN 0.204 nan 8.230 nan 0.000 0.432 256 M N -1.325 118.239 119.600 -0.060 0.000 2.065 256 M HA -0.255 4.247 4.480 0.037 0.000 0.259 256 M C 2.341 178.598 176.300 -0.072 0.000 1.069 256 M CA 1.746 57.014 55.300 -0.053 0.000 1.110 256 M CB -1.399 31.174 32.600 -0.045 0.000 1.328 256 M HN 0.327 nan 8.290 nan 0.000 0.405 257 M N 0.202 119.765 119.600 -0.061 0.000 2.103 257 M HA -0.189 4.313 4.480 0.037 0.000 0.255 257 M C 2.265 178.398 176.300 -0.279 0.000 1.074 257 M CA 2.255 57.500 55.300 -0.092 0.000 1.090 257 M CB -1.654 30.985 32.600 0.064 0.000 1.325 257 M HN 0.498 nan 8.290 nan 0.000 0.403 258 G N -1.107 107.484 108.800 -0.348 0.000 2.539 258 G HA2 -0.151 3.831 3.960 0.037 0.000 0.215 258 G HA3 -0.151 3.831 3.960 0.037 0.000 0.215 258 G C 1.249 176.015 174.900 -0.222 0.000 1.141 258 G CA 0.831 45.639 45.100 -0.487 0.000 0.806 258 G HN 0.507 nan 8.290 nan 0.000 0.533 259 E N 1.256 121.378 120.200 -0.129 0.000 2.048 259 E HA -0.192 4.180 4.350 0.037 0.000 0.202 259 E C 0.550 177.094 176.600 -0.094 0.000 1.021 259 E CA 1.645 57.993 56.400 -0.086 0.000 0.825 259 E CB -0.288 29.375 29.700 -0.061 0.000 0.756 259 E HN 0.237 nan 8.360 nan 0.000 0.454 260 D N -0.762 119.579 120.400 -0.099 0.000 3.072 260 D HA 0.169 4.831 4.640 0.037 0.000 0.250 260 D C 0.398 176.630 176.300 -0.112 0.000 1.304 260 D CA 0.056 54.003 54.000 -0.089 0.000 0.861 260 D CB 0.407 41.165 40.800 -0.069 0.000 1.062 260 D HN 0.186 nan 8.370 nan 0.000 0.481 261 K N -0.165 120.147 120.400 -0.147 0.000 2.312 261 K HA 0.179 4.521 4.320 0.037 0.000 0.206 261 K C 1.085 177.613 176.600 -0.121 0.000 1.121 261 K CA -0.084 56.099 56.287 -0.173 0.000 0.923 261 K CB 0.516 32.828 32.500 -0.313 0.000 1.162 261 K HN 0.242 nan 8.250 nan 0.000 0.478 272 E N 0.666 120.795 120.200 -0.119 0.000 2.264 272 E HA 0.325 4.697 4.350 0.037 0.000 0.260 272 E C -1.196 175.364 176.600 -0.066 0.000 0.961 272 E CA -0.787 55.562 56.400 -0.085 0.000 0.834 272 E CB 1.853 31.510 29.700 -0.072 0.000 1.230 272 E HN 0.658 nan 8.360 nan 0.000 0.412 273 Q N 0.323 120.092 119.800 -0.052 0.000 2.304 273 Q HA 0.227 4.590 4.340 0.037 0.000 0.260 273 Q C -0.756 175.224 176.000 -0.033 0.000 0.965 273 Q CA 0.403 56.182 55.803 -0.040 0.000 0.898 273 Q CB 0.406 29.124 28.738 -0.033 0.000 1.196 273 Q HN 0.483 nan 8.270 nan 0.000 0.402 274 S N 1.562 117.245 115.700 -0.029 0.000 4.641 274 S HA 0.196 4.689 4.470 0.037 0.000 0.041 274 S C -0.754 173.834 174.600 -0.020 0.000 0.861 274 S CA -0.502 57.685 58.200 -0.022 0.000 0.885 274 S CB -0.630 62.557 63.200 -0.022 0.000 0.429 274 S HN 0.678 nan 8.310 nan 0.000 0.797 275 K N 0.870 121.257 120.400 -0.021 0.000 2.711 275 K HA 0.418 4.760 4.320 0.037 0.000 0.294 275 K C -1.473 175.112 176.600 -0.024 0.000 1.037 275 K CA -0.392 55.882 56.287 -0.021 0.000 0.858 275 K CB 1.049 33.532 32.500 -0.028 0.000 1.521 275 K HN 0.287 nan 8.250 nan 0.000 0.386 276 E N 1.138 121.323 120.200 -0.024 0.000 2.694 276 E HA -0.079 4.294 4.350 0.037 0.000 0.250 276 E C 0.734 177.296 176.600 -0.064 0.000 0.963 276 E CA 0.207 56.588 56.400 -0.032 0.000 0.949 276 E CB 0.534 30.215 29.700 -0.031 0.000 0.911 276 E HN 0.386 nan 8.360 nan 0.000 0.500 277 V N 4.792 124.685 119.914 -0.034 0.000 2.282 277 V HA -0.383 3.759 4.120 0.037 0.000 0.249 277 V C 2.164 178.196 176.094 -0.103 0.000 1.057 277 V CA 2.415 64.699 62.300 -0.026 0.000 1.032 277 V CB -0.691 31.163 31.823 0.052 0.000 0.645 277 V HN 0.898 nan 8.190 nan 0.000 0.447 278 A N -0.356 122.374 122.820 -0.150 0.000 1.927 278 A HA -0.270 4.072 4.320 0.037 0.000 0.220 278 A C 2.169 179.379 177.584 -0.624 0.000 1.185 278 A CA 2.495 54.338 52.037 -0.323 0.000 0.639 278 A CB -0.611 18.249 19.000 -0.233 0.000 0.820 278 A HN 0.558 nan 8.150 nan 0.000 0.451 279 I N -1.401 118.856 120.570 -0.522 0.000 2.406 279 I HA -0.199 3.993 4.170 0.037 0.000 0.249 279 I C 2.711 178.697 176.117 -0.219 0.000 1.122 279 I CA 1.058 62.074 61.300 -0.473 0.000 1.431 279 I CB -0.288 37.578 38.000 -0.223 0.000 1.087 279 I HN 0.300 nan 8.210 nan 0.000 0.424 280 R N 0.715 121.121 120.500 -0.156 0.000 2.096 280 R HA -0.105 4.257 4.340 0.037 0.000 0.235 280 R C 2.266 178.502 176.300 -0.107 0.000 1.127 280 R CA 1.294 57.328 56.100 -0.109 0.000 0.968 280 R CB -0.343 29.910 30.300 -0.080 0.000 0.861 280 R HN 0.320 nan 8.270 nan 0.000 0.440 281 I N 0.052 120.557 120.570 -0.110 0.000 2.179 281 I HA -0.279 3.914 4.170 0.037 0.000 0.242 281 I C 2.201 178.262 176.117 -0.093 0.000 1.088 281 I CA 1.206 62.461 61.300 -0.076 0.000 1.357 281 I CB -0.240 37.721 38.000 -0.065 0.000 1.051 281 I HN 0.076 nan 8.210 nan 0.000 0.409 282 F N 1.760 121.530 119.950 -0.301 0.000 2.126 282 F HA -0.267 4.281 4.527 0.036 0.000 0.299 282 F C 2.549 178.226 175.800 -0.206 0.000 1.096 282 F CA 1.754 59.569 58.000 -0.308 0.000 1.255 282 F CB -0.397 38.352 39.000 -0.419 0.000 0.997 282 F HN 0.081 nan 8.300 nan 0.000 0.479 283 Q N -0.274 119.355 119.800 -0.285 0.000 2.172 283 Q HA -0.056 4.306 4.340 0.037 0.000 0.200 283 Q C 2.533 178.398 176.000 -0.225 0.000 0.964 283 Q CA 1.040 56.665 55.803 -0.296 0.000 0.855 283 Q CB -0.714 27.947 28.738 -0.128 0.000 0.918 283 Q HN 0.585 nan 8.270 nan 0.000 0.444 284 G N 0.576 109.292 108.800 -0.140 0.000 2.442 284 G HA2 -0.270 3.712 3.960 0.037 0.000 0.219 284 G HA3 -0.270 3.712 3.960 0.037 0.000 0.219 284 G C 1.462 176.380 174.900 0.030 0.000 1.141 284 G CA 0.930 46.039 45.100 0.015 0.000 0.763 284 G HN 0.364 nan 8.290 nan 0.000 0.554 285 C N 0.221 119.427 119.300 -0.157 0.000 2.413 285 C HA -0.079 4.403 4.460 0.037 0.000 0.276 285 C C 2.975 177.813 174.990 -0.253 0.000 1.248 285 C CA 1.106 60.000 59.018 -0.207 0.000 1.742 285 C CB -0.941 26.632 27.740 -0.280 0.000 2.017 285 C HN 0.545 nan 8.230 nan 0.000 0.481 286 Q N -0.112 119.486 119.800 -0.337 0.000 2.050 286 Q HA -0.213 4.149 4.340 0.037 0.000 0.202 286 Q C 2.064 177.952 176.000 -0.188 0.000 0.980 286 Q CA 1.947 57.595 55.803 -0.260 0.000 0.840 286 Q CB -0.501 28.066 28.738 -0.284 0.000 0.898 286 Q HN 0.831 nan 8.270 nan 0.000 0.424 287 F N 1.880 121.625 119.950 -0.342 0.000 2.095 287 F HA -0.238 4.312 4.527 0.039 0.000 0.298 287 F C 2.339 178.036 175.800 -0.172 0.000 1.104 287 F CA 1.763 59.527 58.000 -0.393 0.000 1.232 287 F CB -0.225 38.543 39.000 -0.388 0.000 0.987 287 F HN -0.140 nan 8.300 nan 0.000 0.475 288 R N 0.999 120.925 120.500 -0.957 0.000 2.092 288 R HA -0.109 4.253 4.340 0.037 0.000 0.231 288 R C 2.524 178.534 176.300 -0.484 0.000 1.119 288 R CA 1.773 57.298 56.100 -0.959 0.000 0.970 288 R CB -1.283 28.710 30.300 -0.512 0.000 0.864 288 R HN 0.465 nan 8.270 nan 0.000 0.440 289 S N -0.792 114.710 115.700 -0.330 0.000 2.399 289 S HA -0.061 4.432 4.470 0.037 0.000 0.231 289 S C 1.824 176.323 174.600 -0.168 0.000 1.022 289 S CA 1.340 59.395 58.200 -0.241 0.000 0.983 289 S CB -0.250 62.806 63.200 -0.240 0.000 0.803 289 S HN 0.184 nan 8.310 nan 0.000 0.480 290 V N 1.479 121.320 119.914 -0.122 0.000 2.548 290 V HA -0.054 4.089 4.120 0.037 0.000 0.249 290 V C 2.583 178.638 176.094 -0.065 0.000 1.055 290 V CA 1.843 64.129 62.300 -0.024 0.000 1.065 290 V CB -0.692 31.229 31.823 0.162 0.000 0.681 290 V HN 0.541 nan 8.190 nan 0.000 0.462 291 E N 0.136 120.237 120.200 -0.165 0.000 2.110 291 E HA -0.217 4.155 4.350 0.037 0.000 0.193 291 E C 2.299 178.831 176.600 -0.113 0.000 0.988 291 E CA 1.331 57.638 56.400 -0.156 0.000 0.804 291 E CB -0.177 29.347 29.700 -0.292 0.000 0.745 291 E HN 0.601 nan 8.360 nan 0.000 0.458 292 A N 0.396 123.135 122.820 -0.136 0.000 1.968 292 A HA -0.101 4.241 4.320 0.037 0.000 0.217 292 A C 2.359 179.921 177.584 -0.037 0.000 1.169 292 A CA 0.800 52.786 52.037 -0.085 0.000 0.638 292 A CB -0.399 18.521 19.000 -0.132 0.000 0.812 292 A HN 0.146 nan 8.150 nan 0.000 0.446 293 V N 0.306 120.190 119.914 -0.050 0.000 2.380 293 V HA -0.292 3.851 4.120 0.037 0.000 0.251 293 V C 2.687 178.779 176.094 -0.004 0.000 1.063 293 V CA 2.093 64.381 62.300 -0.021 0.000 1.055 293 V CB -0.706 31.105 31.823 -0.020 0.000 0.657 293 V HN 0.559 nan 8.190 nan 0.000 0.455 294 Q N -0.276 119.514 119.800 -0.016 0.000 2.123 294 Q HA -0.153 4.210 4.340 0.037 0.000 0.199 294 Q C 2.211 178.196 176.000 -0.025 0.000 0.966 294 Q CA 1.310 57.102 55.803 -0.018 0.000 0.845 294 Q CB -0.260 28.462 28.738 -0.025 0.000 0.907 294 Q HN 0.724 nan 8.270 nan 0.000 0.439 295 E N 0.357 120.547 120.200 -0.017 0.000 2.106 295 E HA -0.105 4.268 4.350 0.037 0.000 0.192 295 E C 2.102 178.692 176.600 -0.016 0.000 0.984 295 E CA 0.664 57.026 56.400 -0.064 0.000 0.806 295 E CB -0.083 29.622 29.700 0.008 0.000 0.750 295 E HN 0.325 nan 8.360 nan 0.000 0.458 296 I N 1.003 121.665 120.570 0.152 0.000 2.252 296 I HA -0.220 3.973 4.170 0.037 0.000 0.245 296 I C 2.409 178.582 176.117 0.092 0.000 1.102 296 I CA 1.053 62.485 61.300 0.221 0.000 1.385 296 I CB -0.385 37.700 38.000 0.141 0.000 1.064 296 I HN 0.056 nan 8.210 nan 0.000 0.414 297 T N -0.073 114.497 114.554 0.027 0.000 2.684 297 T HA -0.248 4.124 4.350 0.037 0.000 0.267 297 T C 1.811 176.491 174.700 -0.033 0.000 1.036 297 T CA 1.781 63.879 62.100 -0.003 0.000 1.148 297 T CB -0.239 68.638 68.868 0.015 0.000 0.863 297 T HN 0.296 nan 8.240 nan 0.000 0.436 298 E N 0.084 120.258 120.200 -0.043 0.000 2.072 298 E HA -0.124 4.248 4.350 0.037 0.000 0.191 298 E C 1.849 178.392 176.600 -0.094 0.000 0.985 298 E CA 0.889 57.246 56.400 -0.072 0.000 0.801 298 E CB -0.386 29.253 29.700 -0.101 0.000 0.750 298 E HN 0.616 nan 8.360 nan 0.000 0.452 299 Y N 0.458 120.617 120.300 -0.235 0.000 2.165 299 Y HA -0.201 4.376 4.550 0.046 0.000 0.286 299 Y C 2.040 177.843 175.900 -0.162 0.000 1.155 299 Y CA 1.807 59.778 58.100 -0.214 0.000 1.164 299 Y CB -0.799 37.571 38.460 -0.149 0.000 0.978 299 Y HN 0.114 nan 8.280 nan 0.000 0.513 300 A N 0.619 123.271 122.820 -0.280 0.000 1.948 300 A HA -0.263 4.079 4.320 0.037 0.000 0.220 300 A C 2.214 179.441 177.584 -0.595 0.000 1.177 300 A CA 2.164 53.803 52.037 -0.665 0.000 0.636 300 A CB -0.634 17.796 19.000 -0.951 0.000 0.815 300 A HN 0.575 nan 8.150 nan 0.000 0.449 301 K N 0.239 120.493 120.400 -0.243 0.000 2.209 301 K HA -0.113 4.229 4.320 0.037 0.000 0.204 301 K C 2.148 178.732 176.600 -0.026 0.000 1.048 301 K CA 1.497 57.784 56.287 0.001 0.000 0.940 301 K CB -0.216 32.303 32.500 0.032 0.000 0.729 301 K HN 0.676 nan 8.250 nan 0.000 0.451 302 S N 0.742 116.349 115.700 -0.154 0.000 2.522 302 S HA 0.033 4.525 4.470 0.037 0.000 0.227 302 S C 0.850 175.441 174.600 -0.015 0.000 0.986 302 S CA -0.133 58.017 58.200 -0.083 0.000 0.929 302 S CB -0.395 62.674 63.200 -0.219 0.000 0.769 302 S HN 0.110 nan 8.310 nan 0.000 0.529 303 I N 3.311 123.786 120.570 -0.158 0.000 2.505 303 I HA 0.225 4.417 4.170 0.037 0.000 0.287 303 I C -2.447 173.714 176.117 0.073 0.000 1.104 303 I CA -2.244 59.018 61.300 -0.064 0.000 1.387 303 I CB 0.321 38.234 38.000 -0.144 0.000 1.404 303 I HN -0.013 nan 8.210 nan 0.000 0.528 304 P HA -0.009 nan 4.420 nan 0.000 0.261 304 P C 0.890 178.232 177.300 0.070 0.000 1.183 304 P CA 0.836 63.962 63.100 0.043 0.000 0.761 304 P CB 0.576 32.270 31.700 -0.011 0.000 0.785 305 G N 2.676 111.518 108.800 0.068 0.000 2.234 305 G HA2 -0.374 3.608 3.960 0.037 0.000 0.235 305 G HA3 -0.374 3.608 3.960 0.037 0.000 0.235 305 G C 0.849 175.801 174.900 0.087 0.000 0.997 305 G CA 0.175 45.311 45.100 0.061 0.000 0.623 305 G HN 0.492 nan 8.290 nan 0.000 0.514 306 F N 2.329 122.274 119.950 -0.008 0.000 2.075 306 F HA -0.039 4.513 4.527 0.041 0.000 0.297 306 F C 2.781 178.576 175.800 -0.008 0.000 1.113 306 F CA 3.252 61.248 58.000 -0.008 0.000 1.218 306 F CB -0.368 38.621 39.000 -0.017 0.000 0.984 306 F HN 0.482 nan 8.300 nan 0.000 0.472 307 V N -1.156 118.824 119.914 0.110 0.000 3.026 307 V HA -0.187 3.956 4.120 0.037 0.000 0.265 307 V C 1.387 177.438 176.094 -0.073 0.000 1.121 307 V CA 1.994 64.294 62.300 0.001 0.000 1.142 307 V CB -1.088 30.778 31.823 0.072 0.000 0.730 307 V HN 0.391 nan 8.190 nan 0.000 0.503 308 N N 0.342 119.002 118.700 -0.066 0.000 2.353 308 N HA 0.297 5.059 4.740 0.037 0.000 0.185 308 N C 0.542 175.996 175.510 -0.093 0.000 1.098 308 N CA 0.134 53.147 53.050 -0.061 0.000 0.872 308 N CB 0.060 38.529 38.487 -0.030 0.000 0.970 308 N HN 0.486 nan 8.380 nan 0.000 0.467 309 L N 0.978 122.105 121.223 -0.161 0.000 2.473 309 L HA 0.052 4.414 4.340 0.037 0.000 0.268 309 L C 0.711 177.483 176.870 -0.163 0.000 1.215 309 L CA -0.499 54.235 54.840 -0.177 0.000 0.823 309 L CB 0.208 42.099 42.059 -0.280 0.000 1.099 309 L HN 0.045 nan 8.230 nan 0.000 0.483 310 D N 0.808 121.136 120.400 -0.119 0.000 2.658 310 D HA -0.098 4.564 4.640 0.037 0.000 0.230 310 D C 1.206 177.435 176.300 -0.117 0.000 1.118 310 D CA 0.243 54.187 54.000 -0.093 0.000 0.848 310 D CB 0.694 41.454 40.800 -0.067 0.000 1.160 310 D HN 0.361 nan 8.370 nan 0.000 0.497 311 L N 3.691 124.859 121.223 -0.092 0.000 2.081 311 L HA -0.220 4.142 4.340 0.037 0.000 0.212 311 L C 1.929 178.758 176.870 -0.069 0.000 1.080 311 L CA 0.985 55.774 54.840 -0.086 0.000 0.754 311 L CB -0.525 41.504 42.059 -0.051 0.000 0.893 311 L HN 0.609 nan 8.230 nan 0.000 0.433 312 N N -0.079 118.591 118.700 -0.050 0.000 2.142 312 N HA -0.161 4.601 4.740 0.037 0.000 0.186 312 N C 1.409 176.903 175.510 -0.026 0.000 1.023 312 N CA 1.284 54.317 53.050 -0.028 0.000 0.852 312 N CB -0.239 38.237 38.487 -0.018 0.000 0.998 312 N HN 0.323 nan 8.380 nan 0.000 0.424 313 D N 1.247 121.618 120.400 -0.049 0.000 2.144 313 D HA -0.091 4.571 4.640 0.037 0.000 0.200 313 D C 1.968 178.227 176.300 -0.067 0.000 0.978 313 D CA 0.715 54.688 54.000 -0.044 0.000 0.833 313 D CB -0.157 40.605 40.800 -0.063 0.000 0.961 313 D HN 0.362 nan 8.370 nan 0.000 0.470 314 Q N 0.130 119.829 119.800 -0.169 0.000 2.061 314 Q HA -0.123 4.240 4.340 0.037 0.000 0.204 314 Q C 2.347 178.382 176.000 0.058 0.000 0.984 314 Q CA 1.050 56.715 55.803 -0.230 0.000 0.846 314 Q CB -0.035 28.477 28.738 -0.376 0.000 0.902 314 Q HN 0.167 nan 8.270 nan 0.000 0.421 315 V N 0.436 120.366 119.914 0.027 0.000 2.295 315 V HA -0.277 3.865 4.120 0.037 0.000 0.246 315 V C 2.205 178.334 176.094 0.060 0.000 1.049 315 V CA 2.224 64.553 62.300 0.048 0.000 1.024 315 V CB -0.890 30.942 31.823 0.015 0.000 0.648 315 V HN 0.442 nan 8.190 nan 0.000 0.447 316 T N 0.334 114.931 114.554 0.072 0.000 2.746 316 T HA -0.121 4.251 4.350 0.037 0.000 0.267 316 T C 1.903 176.720 174.700 0.196 0.000 1.039 316 T CA 1.475 63.658 62.100 0.138 0.000 1.142 316 T CB -0.295 68.666 68.868 0.155 0.000 0.866 316 T HN 0.278 nan 8.240 nan 0.000 0.444 317 L N 0.271 121.598 121.223 0.174 0.000 2.012 317 L HA -0.102 4.260 4.340 0.037 0.000 0.210 317 L C 2.448 179.432 176.870 0.190 0.000 1.073 317 L CA 0.851 55.818 54.840 0.211 0.000 0.748 317 L CB -0.524 41.710 42.059 0.290 0.000 0.891 317 L HN 0.230 nan 8.230 nan 0.000 0.431 318 L N 0.199 121.533 121.223 0.185 0.000 2.027 318 L HA -0.217 4.145 4.340 0.037 0.000 0.206 318 L C 2.563 179.450 176.870 0.028 0.000 1.074 318 L CA 1.725 56.630 54.840 0.107 0.000 0.745 318 L CB -1.117 41.014 42.059 0.120 0.000 0.898 318 L HN 0.265 nan 8.230 nan 0.000 0.433 319 K N -1.017 119.372 120.400 -0.018 0.000 2.044 319 K HA -0.247 4.096 4.320 0.037 0.000 0.210 319 K C 1.915 178.353 176.600 -0.269 0.000 1.049 319 K CA 2.041 58.216 56.287 -0.185 0.000 0.927 319 K CB -0.332 31.988 32.500 -0.301 0.000 0.713 319 K HN 0.298 nan 8.250 nan 0.000 0.443 320 Y N -1.140 119.136 120.300 -0.039 0.000 2.457 320 Y HA 0.202 4.773 4.550 0.035 0.000 0.263 320 Y C 2.009 177.879 175.900 -0.050 0.000 1.164 320 Y CA 0.189 58.254 58.100 -0.059 0.000 1.274 320 Y CB 0.937 39.377 38.460 -0.033 0.000 1.097 320 Y HN 0.259 nan 8.280 nan 0.000 0.523 321 G N -1.397 107.456 108.800 0.090 0.000 2.709 321 G HA2 -0.067 3.915 3.960 0.037 0.000 0.208 321 G HA3 -0.067 3.915 3.960 0.037 0.000 0.208 321 G C 1.558 176.450 174.900 -0.013 0.000 1.129 321 G CA 0.286 45.408 45.100 0.037 0.000 0.793 321 G HN 0.169 nan 8.290 nan 0.000 0.524 322 V N 0.911 120.817 119.914 -0.013 0.000 2.324 322 V HA -0.227 3.915 4.120 0.037 0.000 0.250 322 V C 2.578 178.630 176.094 -0.071 0.000 1.060 322 V CA 2.240 64.522 62.300 -0.030 0.000 1.042 322 V CB -0.478 31.342 31.823 -0.005 0.000 0.650 322 V HN 0.409 nan 8.190 nan 0.000 0.450 323 H N 0.086 119.001 119.070 -0.258 0.000 2.357 323 H HA -0.097 4.483 4.556 0.039 0.000 0.301 323 H C 2.351 177.321 175.328 -0.597 0.000 1.082 323 H CA 1.825 57.588 56.048 -0.475 0.000 1.342 323 H CB -0.142 29.439 29.762 -0.300 0.000 1.389 323 H HN 0.546 nan 8.280 nan 0.000 0.511 324 E N -0.173 119.928 120.200 -0.165 0.000 2.077 324 E HA -0.123 4.249 4.350 0.037 0.000 0.193 324 E C 2.169 178.644 176.600 -0.209 0.000 0.989 324 E CA 1.110 57.416 56.400 -0.156 0.000 0.800 324 E CB -0.072 29.575 29.700 -0.088 0.000 0.746 324 E HN 0.406 nan 8.360 nan 0.000 0.452 325 I N 0.739 121.189 120.570 -0.200 0.000 2.252 325 I HA -0.257 3.935 4.170 0.037 0.000 0.245 325 I C 2.242 178.211 176.117 -0.247 0.000 1.102 325 I CA 0.956 62.142 61.300 -0.190 0.000 1.385 325 I CB -0.139 37.773 38.000 -0.147 0.000 1.064 325 I HN 0.088 nan 8.210 nan 0.000 0.414 326 I N -0.324 120.031 120.570 -0.358 0.000 2.208 326 I HA -0.320 3.872 4.170 0.037 0.000 0.245 326 I C 2.287 178.227 176.117 -0.295 0.000 1.097 326 I CA 1.531 62.594 61.300 -0.395 0.000 1.363 326 I CB -0.369 37.307 38.000 -0.541 0.000 1.051 326 I HN 0.170 nan 8.210 nan 0.000 0.413 327 Y N 0.487 120.651 120.300 -0.226 0.000 2.314 327 Y HA -0.145 4.423 4.550 0.029 0.000 0.293 327 Y C 2.830 178.638 175.900 -0.153 0.000 1.129 327 Y CA 0.859 58.815 58.100 -0.240 0.000 1.201 327 Y CB -1.656 36.578 38.460 -0.376 0.000 0.999 327 Y HN 0.119 nan 8.280 nan 0.000 0.541 328 T N 0.110 114.645 114.554 -0.032 0.000 2.674 328 T HA -0.219 4.154 4.350 0.037 0.000 0.265 328 T C 1.979 176.688 174.700 0.014 0.000 1.039 328 T CA 1.821 63.905 62.100 -0.027 0.000 1.150 328 T CB -0.345 68.555 68.868 0.054 0.000 0.864 328 T HN 0.275 nan 8.240 nan 0.000 0.427 329 M N 0.191 119.764 119.600 -0.044 0.000 2.419 329 M HA 0.110 4.613 4.480 0.037 0.000 0.264 329 M C 2.145 178.427 176.300 -0.030 0.000 1.082 329 M CA 0.614 55.876 55.300 -0.065 0.000 1.119 329 M CB -0.301 32.156 32.600 -0.238 0.000 1.398 329 M HN 0.139 nan 8.290 nan 0.000 0.453 330 L N 0.956 122.167 121.223 -0.021 0.000 2.083 330 L HA -0.058 4.304 4.340 0.037 0.000 0.209 330 L C 2.491 179.371 176.870 0.017 0.000 1.083 330 L CA 1.868 56.701 54.840 -0.011 0.000 0.752 330 L CB -0.708 41.355 42.059 0.006 0.000 0.899 330 L HN 0.204 nan 8.230 nan 0.000 0.433 331 A N -1.627 121.238 122.820 0.074 0.000 2.019 331 A HA -0.160 4.182 4.320 0.037 0.000 0.219 331 A C 2.355 180.012 177.584 0.121 0.000 1.164 331 A CA 1.700 53.800 52.037 0.105 0.000 0.644 331 A CB -0.781 18.309 19.000 0.149 0.000 0.805 331 A HN 0.521 nan 8.150 nan 0.000 0.449 332 S N -0.231 115.542 115.700 0.121 0.000 2.419 332 S HA -0.038 4.454 4.470 0.037 0.000 0.233 332 S C 1.394 176.053 174.600 0.099 0.000 1.016 332 S CA 1.217 59.487 58.200 0.117 0.000 0.974 332 S CB -0.291 62.974 63.200 0.109 0.000 0.786 332 S HN 0.566 nan 8.310 nan 0.000 0.492 333 L N -0.002 121.268 121.223 0.077 0.000 2.607 333 L HA 0.316 4.678 4.340 0.037 0.000 0.228 333 L C 0.298 177.244 176.870 0.127 0.000 1.123 333 L CA 0.099 54.993 54.840 0.090 0.000 0.890 333 L CB -0.229 41.860 42.059 0.051 0.000 1.103 333 L HN 0.231 nan 8.230 nan 0.000 0.468 334 M N 0.512 120.185 119.600 0.122 0.000 2.508 334 M HA 0.309 4.812 4.480 0.037 0.000 0.327 334 M C -0.536 175.906 176.300 0.236 0.000 1.160 334 M CA -0.567 54.840 55.300 0.178 0.000 0.980 334 M CB 2.042 34.681 32.600 0.067 0.000 1.693 334 M HN 0.045 nan 8.290 nan 0.000 0.452 335 N N 0.843 119.744 118.700 0.335 0.000 2.890 335 N HA 0.365 5.127 4.740 0.037 0.000 0.317 335 N C -0.120 175.573 175.510 0.306 0.000 1.355 335 N CA -1.002 52.210 53.050 0.270 0.000 0.803 335 N CB 0.384 39.003 38.487 0.219 0.000 1.465 335 N HN 0.595 nan 8.380 nan 0.000 0.591 336 K N -1.786 118.731 120.400 0.196 0.000 2.360 336 K HA -0.017 4.325 4.320 0.037 0.000 0.201 336 K C -0.428 176.203 176.600 0.052 0.000 1.046 336 K CA 1.343 57.712 56.287 0.136 0.000 0.945 336 K CB -0.122 32.423 32.500 0.076 0.000 0.750 336 K HN 0.389 nan 8.250 nan 0.000 0.464 337 D N 0.300 120.776 120.400 0.126 0.000 2.433 337 D HA 0.194 4.857 4.640 0.037 0.000 0.211 337 D C 0.492 176.863 176.300 0.118 0.000 1.114 337 D CA 0.515 54.567 54.000 0.087 0.000 0.837 337 D CB 1.340 42.237 40.800 0.162 0.000 0.984 337 D HN 0.423 nan 8.370 nan 0.000 0.505 338 G N -0.390 108.536 108.800 0.209 0.000 2.315 338 G HA2 0.350 4.332 3.960 0.037 0.000 0.294 338 G HA3 0.350 4.332 3.960 0.037 0.000 0.294 338 G C -2.116 172.795 174.900 0.019 0.000 1.300 338 G CA -0.401 44.635 45.100 -0.108 0.000 0.843 338 G HN 0.037 nan 8.290 nan 0.000 0.527 339 V N 0.197 119.869 119.914 -0.402 0.000 2.709 339 V HA 0.730 4.873 4.120 0.037 0.000 0.308 339 V C -0.335 175.679 176.094 -0.133 0.000 1.062 339 V CA -0.913 61.329 62.300 -0.096 0.000 0.901 339 V CB 1.534 33.327 31.823 -0.051 0.000 1.003 339 V HN 0.817 nan 8.190 nan 0.000 0.425 340 L N 7.007 128.300 121.223 0.117 0.000 2.416 340 L HA 0.487 4.849 4.340 0.037 0.000 0.272 340 L C 0.126 177.053 176.870 0.095 0.000 1.161 340 L CA 0.152 55.104 54.840 0.187 0.000 0.845 340 L CB 0.900 43.085 42.059 0.211 0.000 1.119 340 L HN 0.704 nan 8.230 nan 0.000 0.464 341 I N -1.628 119.010 120.570 0.113 0.000 3.239 341 I HA 0.535 4.727 4.170 0.037 0.000 0.314 341 I C 0.105 176.284 176.117 0.103 0.000 1.126 341 I CA -1.002 60.352 61.300 0.089 0.000 0.973 341 I CB 2.019 40.072 38.000 0.089 0.000 1.252 341 I HN 0.546 nan 8.210 nan 0.000 0.463 342 S N 1.476 117.233 115.700 0.095 0.000 3.608 342 S HA -0.175 4.317 4.470 0.037 0.000 0.382 342 S C 0.265 174.913 174.600 0.081 0.000 0.945 342 S CA 1.200 59.457 58.200 0.095 0.000 1.256 342 S CB -1.806 61.450 63.200 0.095 0.000 0.913 342 S HN 0.973 nan 8.310 nan 0.000 0.518 343 E N -1.321 118.918 120.200 0.065 0.000 2.440 343 E HA -0.265 4.107 4.350 0.037 0.000 0.246 343 E C 1.022 177.662 176.600 0.066 0.000 1.165 343 E CA 0.799 57.231 56.400 0.053 0.000 0.726 343 E CB -2.099 27.628 29.700 0.046 0.000 1.271 343 E HN 1.781 nan 8.360 nan 0.000 0.397 344 G N -0.283 108.568 108.800 0.085 0.000 2.159 344 G HA2 -0.405 3.578 3.960 0.037 0.000 0.256 344 G HA3 -0.405 3.578 3.960 0.037 0.000 0.256 344 G C 0.653 175.623 174.900 0.118 0.000 0.977 344 G CA 0.633 45.796 45.100 0.105 0.000 0.652 344 G HN 0.437 nan 8.290 nan 0.000 0.531 345 Q N -0.268 119.600 119.800 0.113 0.000 2.331 345 Q HA 0.339 4.701 4.340 0.037 0.000 0.203 345 Q C 1.598 177.701 176.000 0.172 0.000 0.944 345 Q CA 0.772 56.647 55.803 0.120 0.000 0.892 345 Q CB 0.428 29.222 28.738 0.092 0.000 0.983 345 Q HN 0.624 nan 8.270 nan 0.000 0.482 346 G N -0.065 108.851 108.800 0.192 0.000 2.568 346 G HA2 0.544 4.526 3.960 0.037 0.000 0.313 346 G HA3 0.544 4.526 3.960 0.037 0.000 0.313 346 G C -1.832 173.247 174.900 0.298 0.000 1.227 346 G CA -0.533 44.722 45.100 0.258 0.000 0.979 346 G HN 0.118 nan 8.290 nan 0.000 0.486 347 F N 0.968 120.996 119.950 0.130 0.000 2.617 347 F HA 0.610 5.149 4.527 0.020 0.000 0.325 347 F C -0.401 175.475 175.800 0.126 0.000 1.179 347 F CA -1.039 57.030 58.000 0.114 0.000 0.965 347 F CB 2.007 41.055 39.000 0.081 0.000 1.232 347 F HN 0.431 nan 8.300 nan 0.000 0.461 348 M N 6.603 126.018 119.600 -0.308 0.000 2.180 348 M HA 0.352 4.854 4.480 0.037 0.000 0.350 348 M C -0.191 175.917 176.300 -0.320 0.000 1.125 348 M CA -0.459 54.760 55.300 -0.135 0.000 1.031 348 M CB 1.309 33.945 32.600 0.060 0.000 1.623 348 M HN 0.773 nan 8.290 nan 0.000 0.451 349 T N 1.339 115.865 114.554 -0.047 0.000 2.918 349 T HA 0.194 4.566 4.350 0.037 0.000 0.302 349 T C 0.937 175.623 174.700 -0.024 0.000 1.045 349 T CA -0.452 61.643 62.100 -0.010 0.000 1.114 349 T CB 1.077 70.042 68.868 0.161 0.000 0.965 349 T HN 0.954 nan 8.240 nan 0.000 0.540 350 R N 0.898 121.257 120.500 -0.236 0.000 2.096 350 R HA -0.142 4.221 4.340 0.037 0.000 0.235 350 R C 2.193 178.368 176.300 -0.209 0.000 1.127 350 R CA 1.752 57.531 56.100 -0.535 0.000 0.968 350 R CB -0.339 29.336 30.300 -1.042 0.000 0.861 350 R HN 0.863 nan 8.270 nan 0.000 0.440 351 E N -0.000 120.151 120.200 -0.081 0.000 2.077 351 E HA -0.215 4.157 4.350 0.037 0.000 0.193 351 E C 1.562 178.221 176.600 0.098 0.000 0.989 351 E CA 1.506 57.912 56.400 0.011 0.000 0.800 351 E CB -0.413 29.319 29.700 0.053 0.000 0.746 351 E HN 0.388 nan 8.360 nan 0.000 0.452 352 F N 0.572 120.525 119.950 0.006 0.000 2.134 352 F HA -0.094 4.453 4.527 0.034 0.000 0.299 352 F C 1.758 177.578 175.800 0.034 0.000 1.097 352 F CA 1.337 59.353 58.000 0.026 0.000 1.264 352 F CB -0.445 38.571 39.000 0.028 0.000 1.001 352 F HN 0.055 nan 8.300 nan 0.000 0.479 353 L N 0.122 121.239 121.223 -0.177 0.000 2.083 353 L HA -0.230 4.132 4.340 0.037 0.000 0.209 353 L C 2.549 179.349 176.870 -0.116 0.000 1.083 353 L CA 1.606 56.317 54.840 -0.216 0.000 0.752 353 L CB -0.642 41.436 42.059 0.031 0.000 0.899 353 L HN 0.074 nan 8.230 nan 0.000 0.433 354 K N -0.293 120.074 120.400 -0.055 0.000 2.209 354 K HA -0.138 4.205 4.320 0.037 0.000 0.204 354 K C 2.122 178.709 176.600 -0.021 0.000 1.048 354 K CA 1.415 57.691 56.287 -0.019 0.000 0.940 354 K CB 0.024 32.510 32.500 -0.024 0.000 0.729 354 K HN 0.348 nan 8.250 nan 0.000 0.451 355 S N -0.004 115.671 115.700 -0.042 0.000 2.562 355 S HA 0.077 4.569 4.470 0.037 0.000 0.221 355 S C 0.706 175.286 174.600 -0.033 0.000 0.975 355 S CA -0.253 57.942 58.200 -0.008 0.000 0.918 355 S CB -0.257 62.980 63.200 0.061 0.000 0.772 355 S HN 0.073 nan 8.310 nan 0.000 0.531 356 L N 1.885 123.054 121.223 -0.091 0.000 2.464 356 L HA 0.322 4.684 4.340 0.037 0.000 0.264 356 L C 1.030 177.929 176.870 0.048 0.000 1.199 356 L CA -0.833 53.974 54.840 -0.056 0.000 0.818 356 L CB 0.254 42.262 42.059 -0.086 0.000 1.102 356 L HN 0.244 nan 8.230 nan 0.000 0.473 357 R N 1.466 122.021 120.500 0.092 0.000 2.478 357 R HA -0.195 4.167 4.340 0.037 0.000 0.281 357 R C 1.130 177.493 176.300 0.105 0.000 0.939 357 R CA 0.112 56.285 56.100 0.120 0.000 1.120 357 R CB 0.309 30.721 30.300 0.186 0.000 0.885 357 R HN 0.492 nan 8.270 nan 0.000 0.415 358 K N 5.499 125.917 120.400 0.029 0.000 2.097 358 K HA -0.223 4.119 4.320 0.037 0.000 0.223 358 K C -0.965 175.585 176.600 -0.083 0.000 1.049 358 K CA 2.728 59.000 56.287 -0.024 0.000 0.956 358 K CB -0.879 31.597 32.500 -0.041 0.000 0.746 358 K HN 0.680 nan 8.250 nan 0.000 0.461 359 P HA -0.126 nan 4.420 nan 0.000 0.217 359 P C 1.151 178.267 177.300 -0.307 0.000 1.150 359 P CA 1.488 64.370 63.100 -0.363 0.000 0.832 359 P CB -0.087 31.232 31.700 -0.635 0.000 0.787 360 F N 0.220 120.174 119.950 0.007 0.000 2.512 360 F HA 0.205 4.753 4.527 0.035 0.000 0.296 360 F C 2.580 178.433 175.800 0.088 0.000 1.110 360 F CA 0.992 59.035 58.000 0.071 0.000 1.446 360 F CB -1.494 37.495 39.000 -0.019 0.000 1.092 360 F HN -0.052 nan 8.300 nan 0.000 0.554 361 G N 0.036 108.940 108.800 0.174 0.000 2.598 361 G HA2 -0.189 3.794 3.960 0.037 0.000 0.215 361 G HA3 -0.189 3.794 3.960 0.037 0.000 0.215 361 G C 0.849 175.801 174.900 0.088 0.000 1.131 361 G CA 0.965 46.123 45.100 0.096 0.000 0.785 361 G HN 0.458 nan 8.290 nan 0.000 0.539 362 D N -1.428 119.015 120.400 0.073 0.000 2.369 362 D HA 0.106 4.769 4.640 0.037 0.000 0.211 362 D C 1.489 177.802 176.300 0.021 0.000 1.077 362 D CA -0.581 53.427 54.000 0.013 0.000 0.842 362 D CB -0.297 40.461 40.800 -0.070 0.000 0.947 362 D HN 0.183 nan 8.370 nan 0.000 0.509 363 F N 0.706 120.695 119.950 0.065 0.000 2.128 363 F HA 0.057 4.604 4.527 0.033 0.000 0.295 363 F C 2.133 177.999 175.800 0.110 0.000 1.100 363 F CA 1.118 59.184 58.000 0.110 0.000 1.260 363 F CB 0.060 39.190 39.000 0.217 0.000 1.009 363 F HN -0.079 nan 8.300 nan 0.000 0.476 364 M N -0.906 118.903 119.600 0.347 0.000 2.476 364 M HA -0.029 4.473 4.480 0.037 0.000 0.262 364 M C 1.941 178.411 176.300 0.283 0.000 1.111 364 M CA 0.711 56.168 55.300 0.262 0.000 1.127 364 M CB -0.838 31.951 32.600 0.314 0.000 1.376 364 M HN 0.003 nan 8.290 nan 0.000 0.465 365 E N 0.852 121.211 120.200 0.266 0.000 2.065 365 E HA -0.175 4.197 4.350 0.037 0.000 0.201 365 E C -0.651 176.058 176.600 0.182 0.000 1.016 365 E CA 1.709 58.254 56.400 0.242 0.000 0.818 365 E CB -1.676 28.092 29.700 0.114 0.000 0.749 365 E HN 0.293 nan 8.360 nan 0.000 0.453 366 P HA -0.102 nan 4.420 nan 0.000 0.220 366 P C 1.028 178.343 177.300 0.025 0.000 1.148 366 P CA 1.420 64.539 63.100 0.032 0.000 0.803 366 P CB 0.094 31.766 31.700 -0.046 0.000 0.782 367 K N -1.115 119.258 120.400 -0.044 0.000 2.025 367 K HA -0.059 4.284 4.320 0.037 0.000 0.207 367 K C 1.765 178.357 176.600 -0.014 0.000 1.049 367 K CA 1.434 57.642 56.287 -0.131 0.000 0.933 367 K CB -1.336 30.993 32.500 -0.286 0.000 0.714 367 K HN 0.075 nan 8.250 nan 0.000 0.438 368 F N 1.728 121.716 119.950 0.063 0.000 2.095 368 F HA -0.167 4.377 4.527 0.029 0.000 0.298 368 F C 2.091 177.937 175.800 0.077 0.000 1.104 368 F CA 1.473 59.515 58.000 0.070 0.000 1.232 368 F CB -0.366 38.663 39.000 0.049 0.000 0.987 368 F HN 0.146 nan 8.300 nan 0.000 0.475 369 E N -0.676 119.680 120.200 0.260 0.000 2.085 369 E HA -0.265 4.108 4.350 0.037 0.000 0.194 369 E C 2.103 178.801 176.600 0.163 0.000 0.994 369 E CA 1.538 58.044 56.400 0.175 0.000 0.801 369 E CB -0.497 29.285 29.700 0.137 0.000 0.743 369 E HN 0.443 nan 8.360 nan 0.000 0.453 370 F N 1.502 121.479 119.950 0.045 0.000 2.102 370 F HA -0.146 4.427 4.527 0.077 0.000 0.298 370 F C 2.201 178.056 175.800 0.091 0.000 1.105 370 F CA 1.476 59.500 58.000 0.040 0.000 1.239 370 F CB -0.363 38.619 39.000 -0.030 0.000 0.991 370 F HN -0.071 nan 8.300 nan 0.000 0.474 371 A N 0.107 122.906 122.820 -0.036 0.000 1.902 371 A HA -0.104 4.239 4.320 0.037 0.000 0.217 371 A C 2.291 179.852 177.584 -0.038 0.000 1.181 371 A CA 1.936 53.925 52.037 -0.079 0.000 0.623 371 A CB -1.407 17.629 19.000 0.061 0.000 0.818 371 A HN 0.303 nan 8.150 nan 0.000 0.443 372 V N 0.223 120.156 119.914 0.031 0.000 2.343 372 V HA -0.270 3.872 4.120 0.037 0.000 0.247 372 V C 2.456 178.531 176.094 -0.032 0.000 1.051 372 V CA 2.338 64.657 62.300 0.033 0.000 1.036 372 V CB -0.642 31.222 31.823 0.069 0.000 0.654 372 V HN 0.527 nan 8.190 nan 0.000 0.451 373 K N -1.004 119.357 120.400 -0.064 0.000 2.062 373 K HA -0.124 4.218 4.320 0.037 0.000 0.205 373 K C 2.123 178.631 176.600 -0.154 0.000 1.051 373 K CA 1.490 57.724 56.287 -0.089 0.000 0.941 373 K CB -0.299 32.168 32.500 -0.055 0.000 0.719 373 K HN 0.409 nan 8.250 nan 0.000 0.440 374 F N 2.955 122.626 119.950 -0.465 0.000 2.102 374 F HA -0.176 4.343 4.527 -0.014 0.000 0.298 374 F C 1.773 177.397 175.800 -0.292 0.000 1.105 374 F CA 1.440 59.139 58.000 -0.502 0.000 1.239 374 F CB -0.193 38.250 39.000 -0.929 0.000 0.991 374 F HN 0.024 nan 8.300 nan 0.000 0.474 375 N N 0.561 119.186 118.700 -0.125 0.000 2.364 375 N HA -0.099 4.663 4.740 0.037 0.000 0.183 375 N C 1.776 177.190 175.510 -0.160 0.000 1.022 375 N CA 1.059 54.037 53.050 -0.119 0.000 0.883 375 N CB -0.612 37.874 38.487 -0.002 0.000 0.965 375 N HN 0.382 nan 8.380 nan 0.000 0.438 376 A N 0.419 123.145 122.820 -0.158 0.000 2.168 376 A HA 0.036 4.378 4.320 0.037 0.000 0.215 376 A C 2.077 179.544 177.584 -0.195 0.000 1.152 376 A CA 0.414 52.369 52.037 -0.137 0.000 0.716 376 A CB -0.434 18.506 19.000 -0.101 0.000 0.794 376 A HN 0.216 nan 8.150 nan 0.000 0.465 377 L N -0.949 120.086 121.223 -0.313 0.000 2.376 377 L HA -0.056 4.307 4.340 0.037 0.000 0.219 377 L C 0.246 176.901 176.870 -0.358 0.000 1.133 377 L CA 0.655 55.266 54.840 -0.381 0.000 0.816 377 L CB -0.591 41.123 42.059 -0.574 0.000 0.933 377 L HN 0.526 nan 8.230 nan 0.000 0.449 378 E N 0.342 120.381 120.200 -0.270 0.000 2.389 378 E HA -0.214 4.158 4.350 0.037 0.000 0.243 378 E C -0.305 176.209 176.600 -0.143 0.000 1.154 378 E CA -0.014 56.293 56.400 -0.154 0.000 0.723 378 E CB -1.982 27.675 29.700 -0.072 0.000 1.261 378 E HN 0.440 nan 8.360 nan 0.000 0.390 379 L N 1.291 122.368 121.223 -0.244 0.000 2.439 379 L HA 0.220 4.582 4.340 0.037 0.000 0.269 379 L C 1.044 177.913 176.870 -0.003 0.000 1.179 379 L CA -0.140 54.613 54.840 -0.145 0.000 0.828 379 L CB 0.222 42.131 42.059 -0.250 0.000 1.106 379 L HN 0.166 nan 8.230 nan 0.000 0.467 380 D N -0.830 119.605 120.400 0.058 0.000 2.494 380 D HA 0.128 4.791 4.640 0.037 0.000 0.259 380 D C 0.292 176.604 176.300 0.020 0.000 1.109 380 D CA -0.655 53.368 54.000 0.039 0.000 1.040 380 D CB 0.652 41.459 40.800 0.011 0.000 1.175 380 D HN 0.344 nan 8.370 nan 0.000 0.584 381 D N -0.653 119.775 120.400 0.046 0.000 2.149 381 D HA -0.163 4.499 4.640 0.037 0.000 0.198 381 D C 1.953 178.151 176.300 -0.170 0.000 0.990 381 D CA 1.932 55.926 54.000 -0.010 0.000 0.839 381 D CB -0.159 40.816 40.800 0.291 0.000 0.948 381 D HN 0.501 nan 8.370 nan 0.000 0.460 382 S N 0.837 116.457 115.700 -0.132 0.000 2.402 382 S HA -0.139 4.354 4.470 0.037 0.000 0.229 382 S C 1.495 176.048 174.600 -0.078 0.000 1.021 382 S CA 0.863 58.942 58.200 -0.201 0.000 0.974 382 S CB -0.059 62.840 63.200 -0.501 0.000 0.800 382 S HN 0.086 nan 8.310 nan 0.000 0.484 383 D N 2.227 122.605 120.400 -0.038 0.000 2.084 383 D HA 0.010 4.672 4.640 0.037 0.000 0.196 383 D C 2.085 178.431 176.300 0.077 0.000 0.985 383 D CA 1.080 55.105 54.000 0.042 0.000 0.826 383 D CB -0.504 40.334 40.800 0.065 0.000 0.978 383 D HN 0.370 nan 8.370 nan 0.000 0.456 384 L N 1.038 122.277 121.223 0.027 0.000 2.079 384 L HA -0.158 4.204 4.340 0.037 0.000 0.210 384 L C 2.632 179.544 176.870 0.071 0.000 1.081 384 L CA 0.981 55.897 54.840 0.126 0.000 0.752 384 L CB -0.467 41.667 42.059 0.125 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.597 123.289 122.820 -0.213 0.000 1.908 385 A HA -0.210 4.133 4.320 0.037 0.000 0.218 385 A C 2.182 179.913 177.584 0.245 0.000 1.181 385 A CA 1.859 53.863 52.037 -0.056 0.000 0.627 385 A CB -0.669 18.293 19.000 -0.064 0.000 0.818 385 A HN 0.422 nan 8.150 nan 0.000 0.445 386 I N -2.275 118.421 120.570 0.211 0.000 2.406 386 I HA -0.127 4.066 4.170 0.037 0.000 0.249 386 I C 2.334 178.623 176.117 0.287 0.000 1.122 386 I CA 1.127 62.575 61.300 0.246 0.000 1.431 386 I CB -0.423 37.698 38.000 0.200 0.000 1.087 386 I HN 0.380 nan 8.210 nan 0.000 0.424 387 F N 2.316 122.360 119.950 0.156 0.000 2.095 387 F HA -0.230 4.327 4.527 0.051 0.000 0.298 387 F C 2.340 178.239 175.800 0.164 0.000 1.104 387 F CA 1.563 59.664 58.000 0.168 0.000 1.232 387 F CB -0.202 38.908 39.000 0.183 0.000 0.987 387 F HN -0.123 nan 8.300 nan 0.000 0.475 388 I N 0.968 121.588 120.570 0.084 0.000 2.163 388 I HA -0.289 3.903 4.170 0.037 0.000 0.243 388 I C 2.782 178.947 176.117 0.080 0.000 1.085 388 I CA 1.515 62.814 61.300 -0.001 0.000 1.347 388 I CB -2.210 35.847 38.000 0.095 0.000 1.044 388 I HN 0.255 nan 8.210 nan 0.000 0.408 389 A N 0.572 123.532 122.820 0.233 0.000 1.902 389 A HA -0.152 4.190 4.320 0.037 0.000 0.217 389 A C 2.573 180.203 177.584 0.078 0.000 1.181 389 A CA 1.865 54.008 52.037 0.178 0.000 0.623 389 A CB -1.021 18.094 19.000 0.192 0.000 0.818 389 A HN 0.245 nan 8.150 nan 0.000 0.443 390 V N 0.264 120.216 119.914 0.064 0.000 2.282 390 V HA -0.326 3.817 4.120 0.037 0.000 0.249 390 V C 2.435 178.506 176.094 -0.039 0.000 1.057 390 V CA 2.254 64.577 62.300 0.038 0.000 1.032 390 V CB -0.726 31.151 31.823 0.090 0.000 0.645 390 V HN 0.595 nan 8.190 nan 0.000 0.447 391 I N -0.516 119.953 120.570 -0.169 0.000 2.163 391 I HA -0.294 3.898 4.170 0.037 0.000 0.243 391 I C 2.282 178.368 176.117 -0.052 0.000 1.085 391 I CA 1.923 63.120 61.300 -0.172 0.000 1.347 391 I CB -0.345 37.476 38.000 -0.299 0.000 1.044 391 I HN 0.245 nan 8.210 nan 0.000 0.408 392 I N 0.119 120.678 120.570 -0.018 0.000 2.226 392 I HA -0.248 3.944 4.170 0.037 0.000 0.245 392 I C 1.226 177.399 176.117 0.093 0.000 1.100 392 I CA 0.915 62.234 61.300 0.033 0.000 1.374 392 I CB -0.165 37.827 38.000 -0.013 0.000 1.057 392 I HN 0.159 nan 8.210 nan 0.000 0.413 393 L N 1.871 123.148 121.223 0.090 0.000 2.821 393 L HA 0.134 4.497 4.340 0.037 0.000 0.239 393 L C 0.116 177.031 176.870 0.075 0.000 1.391 393 L CA 0.598 55.508 54.840 0.116 0.000 1.231 393 L CB -1.284 40.846 42.059 0.118 0.000 1.598 393 L HN 0.079 nan 8.230 nan 0.000 0.428 394 S N 0.000 115.737 115.700 0.060 0.000 2.430 394 S HA 0.325 4.817 4.470 0.037 0.000 0.289 394 S C 1.387 176.003 174.600 0.027 0.000 1.143 394 S CA -0.397 57.822 58.200 0.033 0.000 1.067 394 S CB 1.606 64.814 63.200 0.014 0.000 0.964 394 S HN 0.594 nan 8.310 nan 0.000 0.485 395 G N 1.749 110.561 108.800 0.020 0.000 2.848 395 G HA2 -0.093 3.889 3.960 0.037 0.000 0.208 395 G HA3 -0.093 3.889 3.960 0.037 0.000 0.208 395 G C 0.717 175.610 174.900 -0.012 0.000 1.152 395 G CA 0.090 45.196 45.100 0.010 0.000 0.789 395 G HN 0.770 nan 8.290 nan 0.000 0.531 396 D N -0.210 120.175 120.400 -0.025 0.000 2.342 396 D HA 0.047 4.710 4.640 0.037 0.000 0.221 396 D C 0.594 176.831 176.300 -0.104 0.000 1.101 396 D CA -0.448 53.521 54.000 -0.051 0.000 0.837 396 D CB 0.116 40.891 40.800 -0.043 0.000 0.938 396 D HN -0.079 nan 8.370 nan 0.000 0.508 397 R N 1.570 122.002 120.500 -0.113 0.000 2.543 397 R HA 0.307 4.669 4.340 0.037 0.000 0.277 397 R C -2.311 173.828 176.300 -0.268 0.000 1.074 397 R CA -2.039 53.914 56.100 -0.244 0.000 1.076 397 R CB -0.707 29.519 30.300 -0.124 0.000 0.993 397 R HN 0.085 nan 8.270 nan 0.000 0.459 398 P HA 0.016 nan 4.420 nan 0.000 0.265 398 P C 0.579 177.826 177.300 -0.090 0.000 1.193 398 P CA 0.770 63.705 63.100 -0.274 0.000 0.765 398 P CB 0.452 31.931 31.700 -0.369 0.000 0.823 399 G N 1.959 110.739 108.800 -0.032 0.000 2.153 399 G HA2 -0.268 3.714 3.960 0.037 0.000 0.252 399 G HA3 -0.268 3.714 3.960 0.037 0.000 0.252 399 G C 0.028 174.939 174.900 0.019 0.000 0.994 399 G CA -0.337 44.772 45.100 0.014 0.000 0.698 399 G HN 0.452 nan 8.290 nan 0.000 0.521 400 L N -0.242 120.982 121.223 0.002 0.000 2.456 400 L HA 0.309 4.671 4.340 0.037 0.000 0.272 400 L C 2.068 178.936 176.870 -0.004 0.000 1.189 400 L CA -0.489 54.353 54.840 0.004 0.000 0.846 400 L CB 0.655 42.712 42.059 -0.003 0.000 1.111 400 L HN 0.105 nan 8.230 nan 0.000 0.475 401 L N 1.951 123.170 121.223 -0.006 0.000 2.130 401 L HA 0.053 4.415 4.340 0.037 0.000 0.200 401 L C 0.451 177.314 176.870 -0.012 0.000 1.075 401 L CA 0.905 55.739 54.840 -0.009 0.000 0.768 401 L CB -0.082 41.970 42.059 -0.012 0.000 0.933 401 L HN 0.645 nan 8.230 nan 0.000 0.451 402 N N -0.399 118.292 118.700 -0.016 0.000 2.707 402 N HA 0.185 4.947 4.740 0.037 0.000 0.235 402 N C 0.513 176.016 175.510 -0.012 0.000 1.028 402 N CA -0.337 52.703 53.050 -0.015 0.000 0.906 402 N CB 2.129 40.604 38.487 -0.021 0.000 1.131 402 N HN -0.113 nan 8.380 nan 0.000 0.509 403 V N 2.126 122.035 119.914 -0.007 0.000 2.488 403 V HA -0.199 3.943 4.120 0.037 0.000 0.246 403 V C 2.416 178.512 176.094 0.002 0.000 1.046 403 V CA 1.585 63.883 62.300 -0.003 0.000 1.053 403 V CB -0.205 31.615 31.823 -0.005 0.000 0.679 403 V HN 0.563 nan 8.190 nan 0.000 0.458 404 K N 0.929 121.330 120.400 0.001 0.000 2.032 404 K HA -0.158 4.184 4.320 0.037 0.000 0.209 404 K C -0.295 176.310 176.600 0.008 0.000 1.048 404 K CA 1.976 58.267 56.287 0.006 0.000 0.927 404 K CB -1.324 31.178 32.500 0.003 0.000 0.712 404 K HN 0.365 nan 8.250 nan 0.000 0.441 405 P HA -0.131 nan 4.420 nan 0.000 0.216 405 P C 1.012 178.320 177.300 0.013 0.000 1.150 405 P CA 1.348 64.450 63.100 0.003 0.000 0.837 405 P CB 0.016 31.710 31.700 -0.010 0.000 0.786 406 I N -0.429 120.149 120.570 0.014 0.000 2.202 406 I HA -0.212 3.980 4.170 0.037 0.000 0.242 406 I C 2.219 178.362 176.117 0.042 0.000 1.091 406 I CA 1.512 62.831 61.300 0.032 0.000 1.368 406 I CB -0.673 37.345 38.000 0.030 0.000 1.058 406 I HN -0.043 nan 8.210 nan 0.000 0.410 407 E N 0.630 120.850 120.200 0.033 0.000 2.153 407 E HA -0.223 4.149 4.350 0.037 0.000 0.194 407 E C 1.616 178.241 176.600 0.041 0.000 0.988 407 E CA 1.124 57.547 56.400 0.037 0.000 0.811 407 E CB -0.070 29.647 29.700 0.029 0.000 0.746 407 E HN 0.427 nan 8.360 nan 0.000 0.466 408 D N 0.647 121.068 120.400 0.034 0.000 2.097 408 D HA -0.131 4.532 4.640 0.037 0.000 0.195 408 D C 1.916 178.241 176.300 0.042 0.000 0.989 408 D CA 0.929 54.949 54.000 0.034 0.000 0.827 408 D CB -0.104 40.710 40.800 0.024 0.000 0.966 408 D HN 0.178 nan 8.370 nan 0.000 0.456 409 I N 0.461 121.060 120.570 0.048 0.000 2.252 409 I HA -0.224 3.968 4.170 0.037 0.000 0.245 409 I C 2.541 178.701 176.117 0.073 0.000 1.102 409 I CA 0.839 62.176 61.300 0.061 0.000 1.385 409 I CB -0.224 37.820 38.000 0.074 0.000 1.064 409 I HN -0.006 nan 8.210 nan 0.000 0.414 410 Q N 0.605 120.450 119.800 0.075 0.000 2.124 410 Q HA -0.280 4.082 4.340 0.037 0.000 0.202 410 Q C 1.928 177.983 176.000 0.092 0.000 0.977 410 Q CA 1.766 57.620 55.803 0.085 0.000 0.850 410 Q CB -0.072 28.712 28.738 0.076 0.000 0.901 410 Q HN 0.441 nan 8.270 nan 0.000 0.429 411 D N 0.172 120.619 120.400 0.078 0.000 2.117 411 D HA -0.174 4.488 4.640 0.037 0.000 0.197 411 D C 1.425 177.771 176.300 0.076 0.000 0.987 411 D CA 1.032 55.081 54.000 0.080 0.000 0.829 411 D CB -0.084 40.753 40.800 0.061 0.000 0.961 411 D HN 0.199 nan 8.370 nan 0.000 0.460 412 N N 0.155 118.893 118.700 0.064 0.000 2.120 412 N HA -0.098 4.665 4.740 0.037 0.000 0.188 412 N C 2.073 177.625 175.510 0.070 0.000 1.024 412 N CA 0.551 53.635 53.050 0.056 0.000 0.852 412 N CB -0.424 38.093 38.487 0.049 0.000 1.003 412 N HN 0.319 nan 8.380 nan 0.000 0.424 413 L N 0.171 121.448 121.223 0.090 0.000 2.156 413 L HA -0.044 4.318 4.340 0.037 0.000 0.208 413 L C 2.112 179.066 176.870 0.139 0.000 1.095 413 L CA 0.522 55.430 54.840 0.113 0.000 0.770 413 L CB -0.299 41.833 42.059 0.121 0.000 0.914 413 L HN 0.120 nan 8.230 nan 0.000 0.439 414 L N -0.823 120.496 121.223 0.159 0.000 2.093 414 L HA -0.214 4.149 4.340 0.037 0.000 0.208 414 L C 2.707 179.632 176.870 0.092 0.000 1.085 414 L CA 1.214 56.201 54.840 0.244 0.000 0.755 414 L CB -0.435 41.805 42.059 0.302 0.000 0.904 414 L HN 0.311 nan 8.230 nan 0.000 0.435 415 Q N -0.354 119.469 119.800 0.039 0.000 2.061 415 Q HA -0.224 4.138 4.340 0.037 0.000 0.204 415 Q C 2.442 178.401 176.000 -0.069 0.000 0.984 415 Q CA 1.727 57.502 55.803 -0.046 0.000 0.846 415 Q CB -0.288 28.445 28.738 -0.009 0.000 0.902 415 Q HN 0.580 nan 8.270 nan 0.000 0.421 416 A N 0.783 123.603 122.820 -0.001 0.000 1.902 416 A HA -0.175 4.167 4.320 0.037 0.000 0.217 416 A C 2.038 179.626 177.584 0.007 0.000 1.181 416 A CA 1.121 53.165 52.037 0.011 0.000 0.623 416 A CB -0.626 18.407 19.000 0.056 0.000 0.818 416 A HN 0.338 nan 8.150 nan 0.000 0.443 417 L N 0.254 121.508 121.223 0.051 0.000 2.012 417 L HA -0.182 4.180 4.340 0.037 0.000 0.210 417 L C 2.298 179.133 176.870 -0.058 0.000 1.073 417 L CA 2.747 57.647 54.840 0.099 0.000 0.748 417 L CB -0.780 41.456 42.059 0.295 0.000 0.891 417 L HN 0.624 nan 8.230 nan 0.000 0.431 418 E N -0.857 119.090 120.200 -0.421 0.000 2.058 418 E HA -0.289 4.083 4.350 0.037 0.000 0.194 418 E C 2.221 178.623 176.600 -0.329 0.000 0.997 418 E CA 1.776 57.679 56.400 -0.829 0.000 0.801 418 E CB -0.302 28.623 29.700 -1.292 0.000 0.746 418 E HN 0.429 nan 8.360 nan 0.000 0.450 419 L N 1.290 122.386 121.223 -0.212 0.000 2.046 419 L HA -0.200 4.163 4.340 0.037 0.000 0.208 419 L C 2.488 179.320 176.870 -0.065 0.000 1.077 419 L CA 2.035 56.808 54.840 -0.112 0.000 0.747 419 L CB -0.722 41.289 42.059 -0.079 0.000 0.896 419 L HN 0.178 nan 8.230 nan 0.000 0.432 420 Q N -0.275 119.500 119.800 -0.042 0.000 2.077 420 Q HA -0.212 4.150 4.340 0.037 0.000 0.206 420 Q C 2.040 178.049 176.000 0.014 0.000 0.989 420 Q CA 2.393 58.189 55.803 -0.012 0.000 0.853 420 Q CB -0.544 28.205 28.738 0.018 0.000 0.907 420 Q HN 0.624 nan 8.270 nan 0.000 0.418 421 L N -0.352 120.899 121.223 0.046 0.000 2.109 421 L HA -0.083 4.279 4.340 0.037 0.000 0.207 421 L C 2.385 179.310 176.870 0.092 0.000 1.086 421 L CA 1.237 56.160 54.840 0.138 0.000 0.760 421 L CB -0.364 41.775 42.059 0.133 0.000 0.910 421 L HN 0.153 nan 8.230 nan 0.000 0.437 422 K N 0.257 120.666 120.400 0.015 0.000 2.097 422 K HA -0.128 4.214 4.320 0.037 0.000 0.206 422 K C 2.064 178.657 176.600 -0.012 0.000 1.049 422 K CA 1.178 57.465 56.287 -0.000 0.000 0.933 422 K CB -0.095 32.385 32.500 -0.034 0.000 0.717 422 K HN 0.247 nan 8.250 nan 0.000 0.442 423 L N 0.360 121.563 121.223 -0.032 0.000 2.127 423 L HA -0.078 4.284 4.340 0.037 0.000 0.203 423 L C 2.138 178.952 176.870 -0.094 0.000 1.080 423 L CA 0.678 55.486 54.840 -0.054 0.000 0.768 423 L CB -0.226 41.800 42.059 -0.056 0.000 0.924 423 L HN 0.157 nan 8.230 nan 0.000 0.444 424 N N -0.913 117.705 118.700 -0.135 0.000 2.333 424 N HA -0.097 4.665 4.740 0.037 0.000 0.178 424 N C 0.566 175.777 175.510 -0.499 0.000 1.018 424 N CA 0.955 53.811 53.050 -0.324 0.000 0.882 424 N CB 0.290 38.540 38.487 -0.395 0.000 0.984 424 N HN 0.272 nan 8.380 nan 0.000 0.434 425 H N -0.900 118.144 119.070 -0.044 0.000 2.535 425 H HA 0.246 4.823 4.556 0.034 0.000 0.232 425 H C -1.799 173.510 175.328 -0.032 0.000 1.405 425 H CA -1.156 54.867 56.048 -0.041 0.000 1.224 425 H CB 1.267 31.000 29.762 -0.048 0.000 1.763 425 H HN 0.302 nan 8.280 nan 0.000 0.529 426 P HA -0.114 nan 4.420 nan 0.000 0.222 426 P C 1.010 178.325 177.300 0.025 0.000 1.147 426 P CA 0.998 64.110 63.100 0.019 0.000 0.790 426 P CB 0.639 32.335 31.700 -0.007 0.000 0.780 427 E N -0.102 120.115 120.200 0.028 0.000 2.478 427 E HA 0.068 4.441 4.350 0.037 0.000 0.194 427 E C 0.382 176.994 176.600 0.021 0.000 1.045 427 E CA 0.345 56.756 56.400 0.019 0.000 0.868 427 E CB -0.242 29.466 29.700 0.012 0.000 0.885 427 E HN 0.185 nan 8.360 nan 0.000 0.505 428 S N 1.273 116.995 115.700 0.037 0.000 2.473 428 S HA 0.154 4.646 4.470 0.037 0.000 0.312 428 S C 0.108 174.714 174.600 0.009 0.000 1.087 428 S CA -0.300 57.904 58.200 0.007 0.000 1.077 428 S CB 0.784 63.968 63.200 -0.027 0.000 1.065 428 S HN -0.009 nan 8.310 nan 0.000 0.510 429 S N 3.446 119.148 115.700 0.004 0.000 2.515 429 S HA 0.012 4.504 4.470 0.037 0.000 0.285 429 S C 0.725 175.332 174.600 0.012 0.000 1.265 429 S CA 0.080 58.286 58.200 0.011 0.000 1.079 429 S CB -0.072 63.132 63.200 0.006 0.000 0.877 429 S HN 0.673 nan 8.310 nan 0.000 0.493 430 Q N 1.666 121.487 119.800 0.036 0.000 2.481 430 Q HA -0.209 4.153 4.340 0.037 0.000 0.272 430 Q C 0.585 176.610 176.000 0.041 0.000 1.157 430 Q CA 0.666 56.502 55.803 0.054 0.000 0.935 430 Q CB -2.056 26.702 28.738 0.034 0.000 1.338 430 Q HN 0.796 nan 8.270 nan 0.000 0.494 431 L N -0.520 120.722 121.223 0.032 0.000 2.079 431 L HA -0.129 4.233 4.340 0.037 0.000 0.210 431 L C 1.832 178.728 176.870 0.043 0.000 1.081 431 L CA 2.359 57.188 54.840 -0.018 0.000 0.752 431 L CB -0.584 41.434 42.059 -0.068 0.000 0.896 431 L HN 0.385 nan 8.230 nan 0.000 0.433 432 F N 0.519 120.449 119.950 -0.033 0.000 2.069 432 F HA -0.220 4.326 4.527 0.033 0.000 0.298 432 F C 2.323 178.133 175.800 0.015 0.000 1.113 432 F CA 1.724 59.724 58.000 -0.000 0.000 1.214 432 F CB -0.933 38.080 39.000 0.022 0.000 0.978 432 F HN 0.151 nan 8.300 nan 0.000 0.474 433 A N 0.269 123.035 122.820 -0.090 0.000 1.933 433 A HA -0.208 4.135 4.320 0.037 0.000 0.218 433 A C 2.276 179.786 177.584 -0.124 0.000 1.175 433 A CA 1.872 53.803 52.037 -0.177 0.000 0.628 433 A CB -0.705 18.265 19.000 -0.050 0.000 0.814 433 A HN 0.494 nan 8.150 nan 0.000 0.444 434 K N -1.024 119.331 120.400 -0.076 0.000 2.097 434 K HA -0.090 4.253 4.320 0.037 0.000 0.206 434 K C 1.868 178.424 176.600 -0.073 0.000 1.049 434 K CA 1.249 57.496 56.287 -0.068 0.000 0.933 434 K CB -0.323 32.130 32.500 -0.079 0.000 0.717 434 K HN 0.372 nan 8.250 nan 0.000 0.442 435 L N 1.514 122.674 121.223 -0.106 0.000 2.056 435 L HA -0.094 4.268 4.340 0.037 0.000 0.207 435 L C 1.872 178.765 176.870 0.039 0.000 1.078 435 L CA 1.426 56.200 54.840 -0.109 0.000 0.749 435 L CB -0.403 41.561 42.059 -0.159 0.000 0.901 435 L HN 0.124 nan 8.230 nan 0.000 0.433 436 L N -1.130 120.063 121.223 -0.050 0.000 2.083 436 L HA -0.261 4.101 4.340 0.037 0.000 0.209 436 L C 2.580 179.479 176.870 0.049 0.000 1.083 436 L CA 1.324 56.155 54.840 -0.015 0.000 0.752 436 L CB -0.603 41.327 42.059 -0.216 0.000 0.899 436 L HN 0.385 nan 8.230 nan 0.000 0.433 437 Q N -0.189 119.623 119.800 0.019 0.000 2.124 437 Q HA -0.182 4.180 4.340 0.037 0.000 0.202 437 Q C 2.050 178.123 176.000 0.121 0.000 0.977 437 Q CA 1.020 56.852 55.803 0.049 0.000 0.850 437 Q CB -0.019 28.732 28.738 0.021 0.000 0.901 437 Q HN 0.293 nan 8.270 nan 0.000 0.429 438 K N 0.333 120.840 120.400 0.179 0.000 2.360 438 K HA -0.075 4.267 4.320 0.037 0.000 0.201 438 K C 1.622 178.428 176.600 0.343 0.000 1.046 438 K CA 0.967 57.448 56.287 0.323 0.000 0.945 438 K CB -0.116 32.654 32.500 0.449 0.000 0.750 438 K HN 0.331 nan 8.250 nan 0.000 0.464 439 M N 0.197 119.965 119.600 0.281 0.000 2.492 439 M HA -0.105 4.398 4.480 0.037 0.000 0.262 439 M C 2.069 178.437 176.300 0.114 0.000 1.090 439 M CA 1.257 56.685 55.300 0.213 0.000 1.110 439 M CB -0.111 32.598 32.600 0.181 0.000 1.407 439 M HN 0.169 nan 8.290 nan 0.000 0.470 440 T N -1.559 113.056 114.554 0.103 0.000 2.937 440 T HA -0.095 4.277 4.350 0.037 0.000 0.260 440 T C 1.091 175.833 174.700 0.069 0.000 1.051 440 T CA 1.585 63.725 62.100 0.067 0.000 1.141 440 T CB -0.207 68.692 68.868 0.053 0.000 0.879 440 T HN 0.249 nan 8.240 nan 0.000 0.459 441 D N 1.499 121.969 120.400 0.117 0.000 2.116 441 D HA -0.056 4.606 4.640 0.037 0.000 0.193 441 D C 2.069 178.364 176.300 -0.010 0.000 0.998 441 D CA 1.131 55.208 54.000 0.128 0.000 0.836 441 D CB -0.515 40.474 40.800 0.315 0.000 0.951 441 D HN 0.360 nan 8.370 nan 0.000 0.449 442 L N -0.040 121.149 121.223 -0.057 0.000 2.046 442 L HA -0.112 4.250 4.340 0.037 0.000 0.208 442 L C 2.520 179.343 176.870 -0.079 0.000 1.077 442 L CA 1.090 55.797 54.840 -0.222 0.000 0.747 442 L CB -0.156 41.815 42.059 -0.148 0.000 0.896 442 L HN -0.032 nan 8.230 nan 0.000 0.432 443 R N -0.823 119.670 120.500 -0.012 0.000 2.096 443 R HA -0.153 4.210 4.340 0.037 0.000 0.235 443 R C 2.392 178.706 176.300 0.023 0.000 1.127 443 R CA 1.051 57.161 56.100 0.016 0.000 0.968 443 R CB -0.098 30.213 30.300 0.019 0.000 0.861 443 R HN 0.404 nan 8.270 nan 0.000 0.440 444 Q N 0.198 120.003 119.800 0.008 0.000 2.079 444 Q HA -0.123 4.239 4.340 0.037 0.000 0.200 444 Q C 2.165 178.164 176.000 -0.002 0.000 0.974 444 Q CA 0.965 56.773 55.803 0.009 0.000 0.840 444 Q CB -0.041 28.704 28.738 0.012 0.000 0.898 444 Q HN 0.304 nan 8.270 nan 0.000 0.430 445 I N 0.485 121.027 120.570 -0.047 0.000 2.208 445 I HA -0.230 3.962 4.170 0.037 0.000 0.245 445 I C 2.444 178.571 176.117 0.016 0.000 1.097 445 I CA 1.033 62.273 61.300 -0.099 0.000 1.363 445 I CB -1.150 36.680 38.000 -0.283 0.000 1.051 445 I HN -0.014 nan 8.210 nan 0.000 0.413 446 V N 1.058 121.045 119.914 0.122 0.000 2.307 446 V HA -0.270 3.873 4.120 0.037 0.000 0.245 446 V C 2.697 178.934 176.094 0.238 0.000 1.045 446 V CA 2.321 64.790 62.300 0.282 0.000 1.024 446 V CB -1.290 30.677 31.823 0.240 0.000 0.651 446 V HN 0.582 nan 8.190 nan 0.000 0.449 447 T N -1.378 113.255 114.554 0.132 0.000 2.720 447 T HA -0.262 4.111 4.350 0.037 0.000 0.268 447 T C 1.648 176.392 174.700 0.074 0.000 1.037 447 T CA 1.841 63.998 62.100 0.095 0.000 1.144 447 T CB -0.463 68.436 68.868 0.053 0.000 0.864 447 T HN 0.597 nan 8.240 nan 0.000 0.444 448 E N 0.433 120.661 120.200 0.047 0.000 2.051 448 E HA -0.187 4.186 4.350 0.037 0.000 0.192 448 E C 2.178 178.770 176.600 -0.015 0.000 0.991 448 E CA 1.462 57.856 56.400 -0.009 0.000 0.799 448 E CB -0.328 29.344 29.700 -0.046 0.000 0.748 448 E HN 0.768 nan 8.360 nan 0.000 0.449 449 H N 0.540 119.600 119.070 -0.017 0.000 2.352 449 H HA -0.104 4.476 4.556 0.040 0.000 0.299 449 H C 1.963 177.388 175.328 0.162 0.000 1.097 449 H CA 1.649 57.733 56.048 0.060 0.000 1.311 449 H CB -0.036 29.861 29.762 0.224 0.000 1.377 449 H HN -0.063 nan 8.280 nan 0.000 0.504 450 V N 0.334 120.387 119.914 0.230 0.000 2.358 450 V HA -0.242 3.900 4.120 0.037 0.000 0.246 450 V C 2.482 178.603 176.094 0.046 0.000 1.047 450 V CA 2.046 64.443 62.300 0.163 0.000 1.035 450 V CB -0.581 31.350 31.823 0.180 0.000 0.658 450 V HN 0.425 nan 8.190 nan 0.000 0.452 451 Q N -0.613 119.196 119.800 0.014 0.000 2.045 451 Q HA -0.267 4.095 4.340 0.037 0.000 0.206 451 Q C 2.129 178.080 176.000 -0.082 0.000 0.991 451 Q CA 2.194 57.978 55.803 -0.032 0.000 0.851 451 Q CB -0.521 28.189 28.738 -0.046 0.000 0.911 451 Q HN 0.477 nan 8.270 nan 0.000 0.418 452 L N -0.351 120.774 121.223 -0.164 0.000 2.079 452 L HA -0.156 4.207 4.340 0.037 0.000 0.210 452 L C 1.778 178.576 176.870 -0.120 0.000 1.081 452 L CA 1.516 56.194 54.840 -0.270 0.000 0.752 452 L CB -0.656 41.012 42.059 -0.651 0.000 0.896 452 L HN 0.302 nan 8.230 nan 0.000 0.433 453 L N -0.897 120.312 121.223 -0.022 0.000 2.265 453 L HA -0.161 4.201 4.340 0.037 0.000 0.215 453 L C 2.519 179.420 176.870 0.052 0.000 1.117 453 L CA 1.317 56.216 54.840 0.098 0.000 0.782 453 L CB -0.829 41.311 42.059 0.135 0.000 0.914 453 L HN 0.389 nan 8.230 nan 0.000 0.441 454 Q N -1.021 118.784 119.800 0.008 0.000 2.049 454 Q HA -0.093 4.270 4.340 0.037 0.000 0.198 454 Q C 2.405 178.389 176.000 -0.026 0.000 0.971 454 Q CA 1.234 57.037 55.803 0.001 0.000 0.833 454 Q CB -0.334 28.401 28.738 -0.005 0.000 0.896 454 Q HN 0.313 nan 8.270 nan 0.000 0.434 455 V N 1.850 121.727 119.914 -0.062 0.000 2.231 455 V HA -0.322 3.820 4.120 0.037 0.000 0.250 455 V C 2.426 178.463 176.094 -0.096 0.000 1.058 455 V CA 1.710 63.954 62.300 -0.093 0.000 1.022 455 V CB -0.622 31.115 31.823 -0.143 0.000 0.640 455 V HN 0.286 nan 8.190 nan 0.000 0.445 456 I N -0.122 120.383 120.570 -0.109 0.000 2.099 456 I HA -0.282 3.911 4.170 0.037 0.000 0.239 456 I C 2.448 178.555 176.117 -0.018 0.000 1.066 456 I CA 1.981 63.216 61.300 -0.108 0.000 1.324 456 I CB -1.518 36.409 38.000 -0.122 0.000 1.037 456 I HN 0.399 nan 8.210 nan 0.000 0.401 457 K N 1.036 121.452 120.400 0.026 0.000 2.144 457 K HA -0.241 4.101 4.320 0.037 0.000 0.209 457 K C 2.016 178.630 176.600 0.024 0.000 1.047 457 K CA 1.809 58.124 56.287 0.046 0.000 0.927 457 K CB 0.035 32.567 32.500 0.053 0.000 0.716 457 K HN 0.329 nan 8.250 nan 0.000 0.454 458 K N -0.642 119.759 120.400 0.002 0.000 2.284 458 K HA -0.019 4.324 4.320 0.037 0.000 0.198 458 K C 1.004 177.598 176.600 -0.011 0.000 1.048 458 K CA 1.242 57.527 56.287 -0.003 0.000 0.987 458 K CB 0.500 32.994 32.500 -0.011 0.000 0.800 458 K HN 0.235 nan 8.250 nan 0.000 0.486 459 T N 0.117 114.655 114.554 -0.027 0.000 3.255 459 T HA 0.282 4.654 4.350 0.037 0.000 0.243 459 T C -0.554 174.131 174.700 -0.024 0.000 1.057 459 T CA -0.569 61.510 62.100 -0.035 0.000 1.121 459 T CB 0.184 69.012 68.868 -0.066 0.000 1.104 459 T HN -0.184 nan 8.240 nan 0.000 0.571 460 E N 0.394 120.598 120.200 0.007 0.000 2.354 460 E HA 0.244 4.616 4.350 0.037 0.000 0.283 460 E C 0.238 176.863 176.600 0.041 0.000 0.938 460 E CA -0.506 55.914 56.400 0.034 0.000 0.777 460 E CB 1.871 31.611 29.700 0.067 0.000 1.222 460 E HN 0.291 nan 8.360 nan 0.000 0.423 461 T N -1.023 113.557 114.554 0.044 0.000 3.072 461 T HA -0.072 4.300 4.350 0.037 0.000 0.266 461 T C 0.593 175.322 174.700 0.049 0.000 1.127 461 T CA 0.546 62.670 62.100 0.039 0.000 1.107 461 T CB -0.036 68.851 68.868 0.033 0.000 0.910 461 T HN 0.321 nan 8.240 nan 0.000 0.513 462 D N 0.292 120.733 120.400 0.068 0.000 2.256 462 D HA 0.567 5.229 4.640 0.037 0.000 0.250 462 D C -0.520 175.832 176.300 0.086 0.000 1.093 462 D CA -0.399 53.647 54.000 0.077 0.000 0.882 462 D CB 0.735 41.595 40.800 0.100 0.000 1.185 462 D HN 0.073 nan 8.370 nan 0.000 0.437 463 M N 2.118 121.761 119.600 0.073 0.000 2.643 463 M HA 0.394 4.897 4.480 0.037 0.000 0.276 463 M C -1.682 174.655 176.300 0.062 0.000 1.200 463 M CA -0.305 55.041 55.300 0.077 0.000 0.863 463 M CB 1.983 34.622 32.600 0.066 0.000 1.711 463 M HN 0.318 nan 8.290 nan 0.000 0.492 464 S N 2.396 118.137 115.700 0.068 0.000 4.583 464 S HA 0.196 4.688 4.470 0.037 0.000 0.052 464 S C -1.698 172.945 174.600 0.072 0.000 0.861 464 S CA -0.661 57.575 58.200 0.059 0.000 0.874 464 S CB -0.303 62.921 63.200 0.041 0.000 0.568 464 S HN 0.528 nan 8.310 nan 0.000 0.786 465 L N 2.437 123.713 121.223 0.088 0.000 2.360 465 L HA 0.507 4.869 4.340 0.037 0.000 0.271 465 L C 0.958 177.927 176.870 0.164 0.000 1.057 465 L CA -0.144 54.759 54.840 0.106 0.000 0.803 465 L CB 0.376 42.498 42.059 0.104 0.000 1.207 465 L HN 0.505 nan 8.230 nan 0.000 0.445 466 H N 3.548 122.630 119.070 0.020 0.000 2.955 466 H HA 0.127 4.705 4.556 0.037 0.000 0.290 466 H C -1.636 173.703 175.328 0.018 0.000 1.047 466 H CA -1.376 54.685 56.048 0.021 0.000 1.484 466 H CB 0.546 30.322 29.762 0.023 0.000 1.501 466 H HN 0.507 nan 8.280 nan 0.000 0.521 467 P HA 0.000 nan 4.420 nan 0.000 0.216 467 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 467 P CB 0.000 31.684 31.700 -0.026 0.000 0.726