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 2zno_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFXX XXXXXXXSKE 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 KKTETXXXXH PLLQEIY 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 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 208 S N 0.410 116.106 115.700 -0.006 0.000 2.420 208 S HA -0.167 4.303 4.470 0.000 0.000 0.237 208 S C 1.844 176.442 174.600 -0.003 0.000 1.023 208 S CA 2.026 60.221 58.200 -0.008 0.000 0.991 208 S CB -0.465 62.728 63.200 -0.011 0.000 0.792 208 S HN 0.473 nan 8.310 nan 0.000 0.488 209 A N 1.565 124.385 122.820 -0.001 0.000 1.829 209 A HA -0.145 4.175 4.320 0.000 0.000 0.216 209 A C 1.944 179.531 177.584 0.005 0.000 1.207 209 A CA 2.071 54.110 52.037 0.002 0.000 0.622 209 A CB -1.631 17.369 19.000 0.001 0.000 0.846 209 A HN 0.640 nan 8.150 nan 0.000 0.447 210 D N -0.355 120.047 120.400 0.004 0.000 2.203 210 D HA -0.170 4.470 4.640 0.000 0.000 0.199 210 D C 1.738 178.045 176.300 0.012 0.000 0.997 210 D CA 1.514 55.517 54.000 0.004 0.000 0.863 210 D CB -0.259 40.542 40.800 0.001 0.000 0.928 210 D HN 0.444 nan 8.370 nan 0.000 0.458 211 L N -0.413 120.817 121.223 0.011 0.000 2.056 211 L HA -0.094 4.246 4.340 0.000 0.000 0.207 211 L C 2.797 179.682 176.870 0.026 0.000 1.078 211 L CA 0.831 55.681 54.840 0.016 0.000 0.749 211 L CB -0.405 41.655 42.059 0.002 0.000 0.901 211 L HN 0.060 nan 8.230 nan 0.000 0.433 212 R N 0.232 120.743 120.500 0.019 0.000 2.070 212 R HA -0.131 4.209 4.340 0.000 0.000 0.233 212 R C 2.350 178.679 176.300 0.048 0.000 1.137 212 R CA 1.477 57.592 56.100 0.025 0.000 0.945 212 R CB -0.833 29.476 30.300 0.014 0.000 0.845 212 R HN 0.344 nan 8.270 nan 0.000 0.430 213 A N 1.876 124.722 122.820 0.043 0.000 1.859 213 A HA -0.223 4.097 4.320 0.000 0.000 0.218 213 A C 2.231 179.871 177.584 0.095 0.000 1.209 213 A CA 1.725 53.796 52.037 0.057 0.000 0.639 213 A CB -0.894 18.121 19.000 0.025 0.000 0.835 213 A HN 0.266 nan 8.150 nan 0.000 0.450 214 L N -0.368 120.899 121.223 0.074 0.000 2.089 214 L HA -0.177 4.163 4.340 0.000 0.000 0.213 214 L C 2.604 179.576 176.870 0.170 0.000 1.079 214 L CA 2.428 57.334 54.840 0.109 0.000 0.758 214 L CB -0.788 41.315 42.059 0.073 0.000 0.891 214 L HN 0.407 nan 8.230 nan 0.000 0.433 215 A N -0.766 122.133 122.820 0.131 0.000 1.855 215 A HA -0.209 4.112 4.320 0.000 0.000 0.215 215 A C 2.358 180.049 177.584 0.178 0.000 1.191 215 A CA 1.727 53.847 52.037 0.137 0.000 0.613 215 A CB -0.622 18.426 19.000 0.080 0.000 0.829 215 A HN 0.398 nan 8.150 nan 0.000 0.442 216 K N -0.469 120.028 120.400 0.162 0.000 2.063 216 K HA -0.218 4.102 4.320 0.000 0.000 0.208 216 K C 1.877 178.621 176.600 0.240 0.000 1.048 216 K CA 2.126 58.531 56.287 0.197 0.000 0.928 216 K CB -0.615 31.973 32.500 0.146 0.000 0.713 216 K HN 0.660 nan 8.250 nan 0.000 0.442 217 H N -0.160 118.986 119.070 0.127 0.000 2.319 217 H HA -0.060 4.497 4.556 0.001 0.000 0.299 217 H C 1.677 177.092 175.328 0.145 0.000 1.092 217 H CA 2.361 58.474 56.048 0.109 0.000 1.302 217 H CB -0.138 29.666 29.762 0.071 0.000 1.373 217 H HN 0.171 nan 8.280 nan 0.000 0.497 218 L N -1.075 120.262 121.223 0.190 0.000 2.072 218 L HA -0.151 4.189 4.340 0.000 0.000 0.205 218 L C 2.244 179.297 176.870 0.304 0.000 1.079 218 L CA 1.182 56.163 54.840 0.233 0.000 0.752 218 L CB -0.603 41.638 42.059 0.302 0.000 0.906 218 L HN 0.325 nan 8.230 nan 0.000 0.436 219 Y N 1.478 121.856 120.300 0.131 0.000 2.070 219 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 219 Y C 2.349 178.337 175.900 0.147 0.000 1.148 219 Y CA 1.840 59.988 58.100 0.081 0.000 1.125 219 Y CB -0.453 38.023 38.460 0.026 0.000 0.975 219 Y HN 0.224 nan 8.280 nan 0.000 0.492 220 D N -0.708 119.663 120.400 -0.047 0.000 2.104 220 D HA -0.221 4.419 4.640 0.000 0.000 0.194 220 D C 2.451 178.699 176.300 -0.087 0.000 0.994 220 D CA 1.797 55.711 54.000 -0.143 0.000 0.830 220 D CB -0.711 40.075 40.800 -0.024 0.000 0.959 220 D HN 0.402 nan 8.370 nan 0.000 0.452 221 S N -0.619 115.061 115.700 -0.032 0.000 2.382 221 S HA -0.227 4.243 4.470 0.000 0.000 0.228 221 S C 2.022 176.771 174.600 0.249 0.000 1.027 221 S CA 0.809 59.035 58.200 0.043 0.000 0.991 221 S CB -0.420 62.761 63.200 -0.031 0.000 0.823 221 S HN 0.337 nan 8.310 nan 0.000 0.469 222 Y N 1.504 121.910 120.300 0.176 0.000 2.224 222 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 222 Y C 1.880 177.802 175.900 0.037 0.000 1.146 222 Y CA 1.454 59.611 58.100 0.095 0.000 1.182 222 Y CB -0.262 38.191 38.460 -0.011 0.000 0.983 222 Y HN 0.256 nan 8.280 nan 0.000 0.524 223 I N 0.266 120.894 120.570 0.098 0.000 2.315 223 I HA -0.207 3.963 4.170 0.000 0.000 0.248 223 I C 1.982 178.062 176.117 -0.062 0.000 1.117 223 I CA 1.300 62.586 61.300 -0.023 0.000 1.404 223 I CB -1.040 36.841 38.000 -0.198 0.000 1.071 223 I HN 0.156 nan 8.210 nan 0.000 0.419 224 K N 0.845 121.200 120.400 -0.075 0.000 2.057 224 K HA -0.021 4.299 4.320 0.000 0.000 0.206 224 K C 2.210 178.708 176.600 -0.169 0.000 1.050 224 K CA 1.165 57.394 56.287 -0.097 0.000 0.935 224 K CB -0.437 32.016 32.500 -0.079 0.000 0.715 224 K HN 0.146 nan 8.250 nan 0.000 0.439 225 S N -0.317 115.226 115.700 -0.261 0.000 2.470 225 S HA 0.120 4.591 4.470 0.000 0.000 0.225 225 S C -0.111 173.966 174.600 -0.872 0.000 1.006 225 S CA 0.370 58.238 58.200 -0.555 0.000 0.934 225 S CB -0.014 62.784 63.200 -0.671 0.000 0.778 225 S HN 0.062 nan 8.310 nan 0.000 0.517 226 F N 1.358 121.140 119.950 -0.281 0.000 2.403 226 F HA 0.415 4.942 4.527 -0.000 0.000 0.355 226 F C -1.889 173.787 175.800 -0.208 0.000 1.119 226 F CA -2.546 55.261 58.000 -0.322 0.000 1.007 226 F CB 1.081 39.717 39.000 -0.607 0.000 1.194 226 F HN -0.117 nan 8.300 nan 0.000 0.443 227 P HA -0.170 nan 4.420 nan 0.000 0.213 227 P C 0.296 177.610 177.300 0.022 0.000 1.170 227 P CA 1.175 64.270 63.100 -0.009 0.000 0.902 227 P CB 0.440 32.132 31.700 -0.014 0.000 0.789 228 L N 0.602 121.845 121.223 0.034 0.000 2.288 228 L HA 0.179 4.519 4.340 0.000 0.000 0.283 228 L C 0.815 177.715 176.870 0.049 0.000 1.072 228 L CA -0.584 54.282 54.840 0.043 0.000 0.862 228 L CB 0.116 42.199 42.059 0.040 0.000 1.245 228 L HN 0.128 nan 8.230 nan 0.000 0.432 229 T N -0.353 114.251 114.554 0.084 0.000 2.652 229 T HA -0.001 4.349 4.350 0.000 0.000 0.319 229 T C 1.037 175.819 174.700 0.137 0.000 1.029 229 T CA -0.205 61.988 62.100 0.155 0.000 0.990 229 T CB 1.025 70.023 68.868 0.215 0.000 1.098 229 T HN 0.536 nan 8.240 nan 0.000 0.520 230 K N -0.467 120.040 120.400 0.179 0.000 2.262 230 K HA 0.181 4.502 4.320 0.000 0.000 0.200 230 K C 2.473 179.133 176.600 0.101 0.000 1.049 230 K CA 0.626 56.990 56.287 0.129 0.000 0.979 230 K CB -0.620 31.959 32.500 0.132 0.000 0.773 230 K HN 0.676 nan 8.250 nan 0.000 0.474 231 A N 1.822 124.710 122.820 0.113 0.000 1.933 231 A HA -0.162 4.158 4.320 0.000 0.000 0.218 231 A C 1.832 179.458 177.584 0.070 0.000 1.175 231 A CA 1.412 53.500 52.037 0.085 0.000 0.628 231 A CB -0.206 18.853 19.000 0.098 0.000 0.814 231 A HN 0.239 nan 8.150 nan 0.000 0.444 232 K N -0.585 119.862 120.400 0.078 0.000 2.021 232 K HA 0.074 4.394 4.320 0.000 0.000 0.205 232 K C 2.394 179.027 176.600 0.055 0.000 1.047 232 K CA 0.912 57.236 56.287 0.062 0.000 0.943 232 K CB -0.343 32.195 32.500 0.063 0.000 0.725 232 K HN 0.385 nan 8.250 nan 0.000 0.439 233 A N 2.007 124.866 122.820 0.065 0.000 1.948 233 A HA -0.198 4.122 4.320 0.000 0.000 0.220 233 A C 2.048 179.663 177.584 0.052 0.000 1.177 233 A CA 1.490 53.566 52.037 0.065 0.000 0.636 233 A CB -0.336 18.710 19.000 0.076 0.000 0.815 233 A HN 0.125 nan 8.150 nan 0.000 0.449 234 R N -0.306 120.223 120.500 0.048 0.000 2.115 234 R HA 0.079 4.419 4.340 0.000 0.000 0.226 234 R C 2.345 178.654 176.300 0.015 0.000 1.100 234 R CA 1.304 57.423 56.100 0.032 0.000 0.980 234 R CB -1.532 28.788 30.300 0.033 0.000 0.875 234 R HN 0.531 nan 8.270 nan 0.000 0.445 235 A N 1.650 124.482 122.820 0.020 0.000 1.873 235 A HA -0.100 4.220 4.320 0.000 0.000 0.215 235 A C 2.092 179.674 177.584 -0.003 0.000 1.186 235 A CA 1.121 53.163 52.037 0.010 0.000 0.616 235 A CB -0.374 18.637 19.000 0.019 0.000 0.823 235 A HN 0.063 nan 8.150 nan 0.000 0.442 236 I N 0.288 120.860 120.570 0.003 0.000 2.118 236 I HA -0.256 3.914 4.170 0.000 0.000 0.241 236 I C 2.449 178.532 176.117 -0.058 0.000 1.070 236 I CA 1.369 62.662 61.300 -0.010 0.000 1.327 236 I CB -1.602 36.407 38.000 0.016 0.000 1.034 236 I HN 0.287 nan 8.210 nan 0.000 0.405 237 L N 0.157 121.343 121.223 -0.061 0.000 2.261 237 L HA -0.212 4.128 4.340 0.000 0.000 0.216 237 L C 2.428 179.223 176.870 -0.125 0.000 1.114 237 L CA 1.813 56.574 54.840 -0.132 0.000 0.777 237 L CB -0.836 41.187 42.059 -0.059 0.000 0.910 237 L HN 0.475 nan 8.230 nan 0.000 0.440 238 T N -4.494 110.018 114.554 -0.070 0.000 3.087 238 T HA 0.426 4.776 4.350 0.000 0.000 0.237 238 T C 0.776 175.447 174.700 -0.049 0.000 0.990 238 T CA 0.377 62.443 62.100 -0.056 0.000 1.160 238 T CB 0.532 69.382 68.868 -0.031 0.000 0.923 238 T HN 0.273 nan 8.240 nan 0.000 0.442 244 K N 2.739 123.150 120.400 0.017 0.000 1.948 244 K HA 0.214 4.535 4.320 0.000 0.000 0.231 244 K C 0.413 177.032 176.600 0.031 0.000 1.136 244 K CA -0.016 56.287 56.287 0.026 0.000 1.185 244 K CB -0.027 32.492 32.500 0.032 0.000 1.090 244 K HN 0.044 nan 8.250 nan 0.000 0.302 245 S N 3.917 119.630 115.700 0.022 0.000 2.953 245 S HA -0.034 4.436 4.470 0.000 0.000 0.348 245 S C -1.271 173.363 174.600 0.057 0.000 1.215 245 S CA -1.071 57.140 58.200 0.019 0.000 1.019 245 S CB 0.057 63.263 63.200 0.011 0.000 0.726 245 S HN 0.627 nan 8.310 nan 0.000 0.503 246 P HA 0.229 nan 4.420 nan 0.000 0.276 246 P C -0.565 176.842 177.300 0.180 0.000 1.261 246 P CA -0.741 62.439 63.100 0.134 0.000 0.800 246 P CB 0.362 32.147 31.700 0.142 0.000 1.066 247 F N 1.637 121.641 119.950 0.090 0.000 2.468 247 F HA 0.127 4.654 4.527 0.000 0.000 0.356 247 F C -0.032 175.848 175.800 0.133 0.000 1.167 247 F CA -0.320 57.733 58.000 0.088 0.000 1.135 247 F CB -0.172 38.860 39.000 0.052 0.000 1.197 247 F HN -0.068 nan 8.300 nan 0.000 0.569 248 V N 8.384 128.113 119.914 -0.308 0.000 2.485 248 V HA -0.022 4.098 4.120 0.000 0.000 0.287 248 V C 0.617 176.473 176.094 -0.395 0.000 1.022 248 V CA 0.134 62.366 62.300 -0.113 0.000 1.067 248 V CB 0.019 31.888 31.823 0.076 0.000 0.967 248 V HN 0.498 nan 8.190 nan 0.000 0.479 249 I N 7.063 127.523 120.570 -0.183 0.000 2.330 249 I HA 0.318 4.488 4.170 0.000 0.000 0.289 249 I C 0.279 176.173 176.117 -0.373 0.000 1.001 249 I CA -0.266 60.824 61.300 -0.351 0.000 1.193 249 I CB 0.872 38.790 38.000 -0.137 0.000 1.345 249 I HN 0.860 nan 8.210 nan 0.000 0.461 250 Y N 2.541 122.562 120.300 -0.465 0.000 2.563 250 Y HA 0.454 5.004 4.550 0.000 0.000 0.273 250 Y C -0.135 175.475 175.900 -0.484 0.000 1.034 250 Y CA -0.689 57.175 58.100 -0.392 0.000 1.217 250 Y CB 0.307 38.664 38.460 -0.171 0.000 1.380 250 Y HN 0.292 nan 8.280 nan 0.000 0.568 251 D N 0.133 119.917 120.400 -1.027 0.000 2.477 251 D HA 0.235 4.875 4.640 0.000 0.000 0.234 251 D C 0.479 176.471 176.300 -0.513 0.000 1.048 251 D CA -0.436 53.260 54.000 -0.507 0.000 0.959 251 D CB 2.566 43.159 40.800 -0.344 0.000 1.408 251 D HN 0.095 nan 8.370 nan 0.000 0.496 252 M N 1.673 121.228 119.600 -0.076 0.000 2.067 252 M HA -0.135 4.345 4.480 0.000 0.000 0.260 252 M C 1.440 177.697 176.300 -0.073 0.000 1.069 252 M CA 1.876 57.201 55.300 0.040 0.000 1.117 252 M CB -0.659 32.007 32.600 0.110 0.000 1.334 252 M HN 0.354 nan 8.290 nan 0.000 0.407 253 N N -1.068 117.585 118.700 -0.079 0.000 2.512 253 N HA -0.063 4.677 4.740 0.000 0.000 0.183 253 N C 1.555 176.991 175.510 -0.124 0.000 1.073 253 N CA 0.946 53.956 53.050 -0.067 0.000 0.911 253 N CB -0.025 38.448 38.487 -0.024 0.000 0.964 253 N HN 0.358 nan 8.380 nan 0.000 0.447 254 S N -0.589 114.917 115.700 -0.322 0.000 2.414 254 S HA 0.020 4.490 4.470 0.000 0.000 0.227 254 S C 1.610 176.119 174.600 -0.150 0.000 1.022 254 S CA 0.332 58.264 58.200 -0.447 0.000 0.958 254 S CB -0.201 62.232 63.200 -1.279 0.000 0.797 254 S HN 0.315 nan 8.310 nan 0.000 0.493 255 L N 1.703 122.792 121.223 -0.223 0.000 2.005 255 L HA 0.108 4.448 4.340 0.000 0.000 0.207 255 L C 2.299 179.165 176.870 -0.005 0.000 1.072 255 L CA 1.936 56.731 54.840 -0.075 0.000 0.744 255 L CB -0.776 41.262 42.059 -0.036 0.000 0.895 255 L HN 0.351 nan 8.230 nan 0.000 0.433 256 M N -1.341 118.248 119.600 -0.019 0.000 2.106 256 M HA -0.313 4.167 4.480 0.000 0.000 0.259 256 M C 2.367 178.638 176.300 -0.048 0.000 1.068 256 M CA 2.394 57.681 55.300 -0.022 0.000 1.100 256 M CB -0.207 32.383 32.600 -0.017 0.000 1.351 256 M HN 0.471 nan 8.290 nan 0.000 0.404 257 M N -0.626 118.955 119.600 -0.031 0.000 2.213 257 M HA -0.113 4.367 4.480 0.000 0.000 0.263 257 M C 1.778 177.861 176.300 -0.360 0.000 1.062 257 M CA 1.817 57.053 55.300 -0.107 0.000 1.105 257 M CB -0.425 32.202 32.600 0.044 0.000 1.385 257 M HN 0.361 nan 8.290 nan 0.000 0.417 258 G N -0.426 108.219 108.800 -0.258 0.000 2.422 258 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 258 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 258 G C 1.265 176.033 174.900 -0.219 0.000 1.140 258 G CA 0.805 45.687 45.100 -0.363 0.000 0.775 258 G HN 0.555 nan 8.290 nan 0.000 0.545 259 E N 0.460 120.586 120.200 -0.123 0.000 2.118 259 E HA -0.143 4.207 4.350 0.000 0.000 0.195 259 E C 1.934 178.467 176.600 -0.111 0.000 0.992 259 E CA 1.628 57.976 56.400 -0.087 0.000 0.804 259 E CB 0.094 29.759 29.700 -0.058 0.000 0.741 259 E HN 0.589 nan 8.360 nan 0.000 0.458 260 D N -0.464 119.847 120.400 -0.147 0.000 2.202 260 D HA -0.098 4.542 4.640 0.000 0.000 0.214 260 D C 1.638 177.835 176.300 -0.172 0.000 0.967 260 D CA 0.564 54.483 54.000 -0.135 0.000 0.871 260 D CB -0.147 40.581 40.800 -0.119 0.000 1.020 260 D HN -0.118 nan 8.370 nan 0.000 0.474 261 K N 0.403 120.631 120.400 -0.287 0.000 2.519 261 K HA 0.067 4.387 4.320 0.000 0.000 0.196 261 K C -0.335 176.125 176.600 -0.233 0.000 1.041 261 K CA 0.429 56.527 56.287 -0.315 0.000 0.954 261 K CB -0.203 31.944 32.500 -0.588 0.000 0.774 261 K HN 0.210 nan 8.250 nan 0.000 0.480 262 I N 0.817 121.272 120.570 -0.191 0.000 2.378 262 I HA 0.463 4.633 4.170 0.000 0.000 0.291 262 I C -0.236 175.851 176.117 -0.051 0.000 0.992 262 I CA -0.501 60.746 61.300 -0.088 0.000 1.154 262 I CB 1.743 39.714 38.000 -0.048 0.000 1.315 262 I HN 0.045 nan 8.210 nan 0.000 0.448 263 K N 4.155 124.542 120.400 -0.021 0.000 2.870 263 K HA 0.680 5.000 4.320 0.000 0.000 0.290 263 K C -0.537 176.068 176.600 0.009 0.000 1.070 263 K CA -0.162 56.119 56.287 -0.010 0.000 0.843 263 K CB -0.017 32.467 32.500 -0.026 0.000 1.475 263 K HN 0.452 nan 8.250 nan 0.000 0.359 275 K N 1.628 122.011 120.400 -0.029 0.000 3.206 275 K HA 0.412 4.732 4.320 0.000 0.000 0.284 275 K C 1.275 177.846 176.600 -0.047 0.000 1.082 275 K CA 0.907 57.171 56.287 -0.039 0.000 1.536 275 K CB -0.295 32.179 32.500 -0.043 0.000 1.993 275 K HN 0.543 nan 8.250 nan 0.000 0.646 276 E N -0.774 119.386 120.200 -0.067 0.000 2.223 276 E HA -0.106 4.244 4.350 0.000 0.000 0.267 276 E C 1.319 177.874 176.600 -0.074 0.000 0.857 276 E CA 1.340 57.695 56.400 -0.074 0.000 1.467 276 E CB -0.330 29.306 29.700 -0.106 0.000 0.965 276 E HN 0.225 nan 8.360 nan 0.000 0.591 277 V N -1.475 118.371 119.914 -0.113 0.000 3.184 277 V HA 0.202 4.322 4.120 0.000 0.000 0.214 277 V C 1.397 177.401 176.094 -0.151 0.000 1.570 277 V CA 0.851 63.101 62.300 -0.083 0.000 1.160 277 V CB 0.117 31.924 31.823 -0.026 0.000 1.098 277 V HN 0.420 nan 8.190 nan 0.000 0.483 278 A N 0.413 123.065 122.820 -0.280 0.000 1.969 278 A HA 0.032 4.352 4.320 0.000 0.000 0.218 278 A C 1.880 179.059 177.584 -0.675 0.000 1.169 278 A CA 1.991 53.750 52.037 -0.465 0.000 0.635 278 A CB -0.513 18.119 19.000 -0.613 0.000 0.810 278 A HN 0.606 nan 8.150 nan 0.000 0.445 279 I N -1.519 118.680 120.570 -0.620 0.000 2.546 279 I HA -0.140 4.030 4.170 0.000 0.000 0.255 279 I C 2.614 178.644 176.117 -0.144 0.000 1.163 279 I CA 1.078 62.120 61.300 -0.431 0.000 1.457 279 I CB -0.167 37.686 38.000 -0.245 0.000 1.092 279 I HN 0.296 nan 8.210 nan 0.000 0.434 280 R N 0.865 121.292 120.500 -0.123 0.000 2.161 280 R HA 0.062 4.403 4.340 0.000 0.000 0.213 280 R C 2.171 178.459 176.300 -0.020 0.000 1.055 280 R CA 0.685 56.756 56.100 -0.049 0.000 0.996 280 R CB 0.120 30.396 30.300 -0.040 0.000 0.901 280 R HN 0.261 nan 8.270 nan 0.000 0.456 281 I N -0.355 120.205 120.570 -0.017 0.000 2.233 281 I HA -0.221 3.950 4.170 0.000 0.000 0.243 281 I C 1.866 178.024 176.117 0.068 0.000 1.093 281 I CA 0.898 62.228 61.300 0.051 0.000 1.380 281 I CB -0.324 37.728 38.000 0.086 0.000 1.067 281 I HN 0.129 nan 8.210 nan 0.000 0.413 282 F N 2.045 121.908 119.950 -0.145 0.000 2.126 282 F HA -0.275 4.252 4.527 0.000 0.000 0.299 282 F C 2.568 178.326 175.800 -0.069 0.000 1.096 282 F CA 1.802 59.680 58.000 -0.202 0.000 1.255 282 F CB -0.413 38.455 39.000 -0.220 0.000 0.997 282 F HN 0.076 nan 8.300 nan 0.000 0.479 283 Q N -0.472 119.288 119.800 -0.067 0.000 2.224 283 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 283 Q C 2.505 178.408 176.000 -0.161 0.000 0.970 283 Q CA 1.046 56.755 55.803 -0.156 0.000 0.865 283 Q CB -0.670 28.048 28.738 -0.033 0.000 0.922 283 Q HN 0.581 nan 8.270 nan 0.000 0.445 284 G N 0.174 108.931 108.800 -0.072 0.000 2.422 284 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 284 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 284 G C 1.387 176.294 174.900 0.011 0.000 1.140 284 G CA 0.782 45.877 45.100 -0.009 0.000 0.775 284 G HN 0.366 nan 8.290 nan 0.000 0.545 285 C N 0.376 119.650 119.300 -0.043 0.000 2.450 285 C HA -0.005 4.455 4.460 0.000 0.000 0.279 285 C C 2.949 177.849 174.990 -0.150 0.000 1.335 285 C CA 0.592 59.592 59.018 -0.029 0.000 1.749 285 C CB -0.513 27.293 27.740 0.110 0.000 1.963 285 C HN 0.462 nan 8.230 nan 0.000 0.501 286 Q N 0.227 119.844 119.800 -0.305 0.000 2.030 286 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 286 Q C 2.060 177.869 176.000 -0.318 0.000 0.986 286 Q CA 1.632 57.197 55.803 -0.397 0.000 0.843 286 Q CB -0.905 27.468 28.738 -0.608 0.000 0.904 286 Q HN 0.747 nan 8.270 nan 0.000 0.420 287 F N 2.091 121.801 119.950 -0.400 0.000 2.126 287 F HA -0.242 4.285 4.527 0.000 0.000 0.299 287 F C 2.532 178.267 175.800 -0.109 0.000 1.096 287 F CA 1.749 59.618 58.000 -0.218 0.000 1.255 287 F CB -0.101 38.828 39.000 -0.119 0.000 0.997 287 F HN -0.044 nan 8.300 nan 0.000 0.479 288 R N 0.607 121.066 120.500 -0.069 0.000 2.092 288 R HA -0.087 4.253 4.340 0.000 0.000 0.231 288 R C 2.252 178.427 176.300 -0.210 0.000 1.119 288 R CA 1.847 57.850 56.100 -0.161 0.000 0.970 288 R CB -1.048 29.234 30.300 -0.030 0.000 0.864 288 R HN 0.307 nan 8.270 nan 0.000 0.440 289 S N -0.437 115.149 115.700 -0.190 0.000 2.353 289 S HA -0.128 4.343 4.470 0.000 0.000 0.222 289 S C 1.945 176.429 174.600 -0.193 0.000 1.035 289 S CA 1.542 59.620 58.200 -0.203 0.000 1.025 289 S CB -0.446 62.629 63.200 -0.209 0.000 0.902 289 S HN 0.164 nan 8.310 nan 0.000 0.440 290 V N 1.851 121.663 119.914 -0.170 0.000 2.392 290 V HA -0.227 3.893 4.120 0.000 0.000 0.249 290 V C 2.472 178.460 176.094 -0.176 0.000 1.059 290 V CA 2.141 64.375 62.300 -0.110 0.000 1.051 290 V CB -0.691 31.157 31.823 0.042 0.000 0.658 290 V HN 0.546 nan 8.190 nan 0.000 0.455 291 E N 0.353 120.378 120.200 -0.292 0.000 2.051 291 E HA -0.216 4.135 4.350 0.000 0.000 0.192 291 E C 2.245 178.730 176.600 -0.191 0.000 0.991 291 E CA 1.393 57.613 56.400 -0.300 0.000 0.799 291 E CB -0.296 29.137 29.700 -0.445 0.000 0.748 291 E HN 0.548 nan 8.360 nan 0.000 0.449 292 A N 0.566 123.286 122.820 -0.166 0.000 1.933 292 A HA -0.143 4.177 4.320 0.000 0.000 0.218 292 A C 2.430 179.967 177.584 -0.080 0.000 1.175 292 A CA 1.449 53.428 52.037 -0.097 0.000 0.628 292 A CB -0.769 18.170 19.000 -0.101 0.000 0.814 292 A HN 0.244 nan 8.150 nan 0.000 0.444 293 V N 0.143 119.989 119.914 -0.112 0.000 2.324 293 V HA -0.314 3.806 4.120 0.000 0.000 0.250 293 V C 2.772 178.818 176.094 -0.080 0.000 1.060 293 V CA 2.214 64.457 62.300 -0.095 0.000 1.042 293 V CB -0.717 31.041 31.823 -0.108 0.000 0.650 293 V HN 0.559 nan 8.190 nan 0.000 0.450 294 Q N -0.232 119.509 119.800 -0.099 0.000 2.079 294 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 294 Q C 2.222 178.143 176.000 -0.131 0.000 0.974 294 Q CA 1.627 57.369 55.803 -0.101 0.000 0.840 294 Q CB -0.340 28.334 28.738 -0.108 0.000 0.898 294 Q HN 0.752 nan 8.270 nan 0.000 0.430 295 E N 0.381 120.479 120.200 -0.170 0.000 2.038 295 E HA -0.156 4.194 4.350 0.000 0.000 0.195 295 E C 2.155 178.570 176.600 -0.308 0.000 1.000 295 E CA 1.074 57.278 56.400 -0.327 0.000 0.803 295 E CB -0.266 29.200 29.700 -0.390 0.000 0.750 295 E HN 0.315 nan 8.360 nan 0.000 0.448 296 I N 1.162 121.701 120.570 -0.051 0.000 2.208 296 I HA -0.276 3.894 4.170 0.000 0.000 0.245 296 I C 2.460 178.594 176.117 0.027 0.000 1.097 296 I CA 1.223 62.600 61.300 0.128 0.000 1.363 296 I CB -0.523 37.543 38.000 0.111 0.000 1.051 296 I HN 0.090 nan 8.210 nan 0.000 0.413 297 T N -0.197 114.332 114.554 -0.041 0.000 2.788 297 T HA -0.220 4.130 4.350 0.000 0.000 0.268 297 T C 1.855 176.505 174.700 -0.083 0.000 1.044 297 T CA 1.466 63.533 62.100 -0.056 0.000 1.139 297 T CB -0.206 68.642 68.868 -0.035 0.000 0.867 297 T HN 0.440 nan 8.240 nan 0.000 0.454 298 E N -0.395 119.744 120.200 -0.101 0.000 2.107 298 E HA -0.131 4.219 4.350 0.000 0.000 0.191 298 E C 1.972 178.504 176.600 -0.113 0.000 0.982 298 E CA 0.664 56.998 56.400 -0.110 0.000 0.809 298 E CB -0.130 29.484 29.700 -0.144 0.000 0.756 298 E HN 0.600 nan 8.360 nan 0.000 0.459 299 Y N 1.028 121.185 120.300 -0.239 0.000 2.145 299 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 299 Y C 2.090 177.893 175.900 -0.161 0.000 1.145 299 Y CA 1.704 59.698 58.100 -0.177 0.000 1.148 299 Y CB -0.711 37.699 38.460 -0.084 0.000 0.981 299 Y HN 0.093 nan 8.280 nan 0.000 0.507 300 A N 0.727 123.357 122.820 -0.316 0.000 1.917 300 A HA -0.277 4.043 4.320 0.000 0.000 0.219 300 A C 2.205 179.368 177.584 -0.701 0.000 1.182 300 A CA 2.285 53.909 52.037 -0.688 0.000 0.633 300 A CB -0.701 17.785 19.000 -0.856 0.000 0.819 300 A HN 0.571 nan 8.150 nan 0.000 0.448 301 K N 0.126 120.327 120.400 -0.331 0.000 2.280 301 K HA -0.069 4.251 4.320 0.000 0.000 0.202 301 K C 2.078 178.650 176.600 -0.046 0.000 1.047 301 K CA 1.317 57.583 56.287 -0.034 0.000 0.942 301 K CB -0.141 32.376 32.500 0.028 0.000 0.739 301 K HN 0.494 nan 8.250 nan 0.000 0.457 302 S N 1.161 116.750 115.700 -0.186 0.000 2.414 302 S HA 0.021 4.491 4.470 0.000 0.000 0.227 302 S C 0.904 175.464 174.600 -0.065 0.000 1.022 302 S CA 0.321 58.443 58.200 -0.131 0.000 0.958 302 S CB -0.131 62.902 63.200 -0.278 0.000 0.797 302 S HN 0.192 nan 8.310 nan 0.000 0.493 303 I N 3.736 124.174 120.570 -0.219 0.000 2.769 303 I HA 0.048 4.218 4.170 0.000 0.000 0.285 303 I C -2.508 173.650 176.117 0.069 0.000 1.173 303 I CA -1.718 59.529 61.300 -0.088 0.000 1.389 303 I CB -0.039 37.867 38.000 -0.156 0.000 1.404 303 I HN -0.081 nan 8.210 nan 0.000 0.544 304 P HA -0.047 nan 4.420 nan 0.000 0.258 304 P C 0.892 178.236 177.300 0.073 0.000 1.172 304 P CA 0.951 64.080 63.100 0.049 0.000 0.762 304 P CB 0.495 32.188 31.700 -0.010 0.000 0.764 305 G N 2.790 111.633 108.800 0.072 0.000 2.258 305 G HA2 -0.371 3.589 3.960 0.000 0.000 0.233 305 G HA3 -0.371 3.589 3.960 0.000 0.000 0.233 305 G C 0.856 175.803 174.900 0.077 0.000 1.006 305 G CA 0.143 45.279 45.100 0.060 0.000 0.620 305 G HN 0.483 nan 8.290 nan 0.000 0.511 306 F N 2.211 122.156 119.950 -0.008 0.000 2.069 306 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 306 F C 2.702 178.498 175.800 -0.007 0.000 1.113 306 F CA 3.139 61.134 58.000 -0.008 0.000 1.214 306 F CB -0.264 38.724 39.000 -0.020 0.000 0.978 306 F HN 0.519 nan 8.300 nan 0.000 0.474 307 V N -1.616 118.349 119.914 0.084 0.000 3.444 307 V HA -0.093 4.027 4.120 0.000 0.000 0.271 307 V C 1.100 177.147 176.094 -0.078 0.000 1.188 307 V CA 1.939 64.230 62.300 -0.015 0.000 1.168 307 V CB -1.455 30.416 31.823 0.079 0.000 0.810 307 V HN 0.453 nan 8.190 nan 0.000 0.500 308 N N -0.024 118.628 118.700 -0.081 0.000 2.392 308 N HA 0.312 5.052 4.740 0.000 0.000 0.177 308 N C 0.519 175.968 175.510 -0.101 0.000 1.066 308 N CA -0.179 52.831 53.050 -0.067 0.000 0.895 308 N CB 0.122 38.588 38.487 -0.034 0.000 0.988 308 N HN 0.435 nan 8.380 nan 0.000 0.457 309 L N 0.745 121.863 121.223 -0.174 0.000 2.474 309 L HA 0.045 4.385 4.340 0.000 0.000 0.259 309 L C 0.767 177.541 176.870 -0.160 0.000 1.232 309 L CA -0.341 54.392 54.840 -0.179 0.000 0.821 309 L CB 0.206 42.100 42.059 -0.275 0.000 1.108 309 L HN 0.168 nan 8.230 nan 0.000 0.495 310 D N 0.386 120.715 120.400 -0.119 0.000 2.488 310 D HA -0.031 4.609 4.640 0.000 0.000 0.238 310 D C 0.803 177.037 176.300 -0.109 0.000 1.138 310 D CA -0.023 53.924 54.000 -0.089 0.000 0.873 310 D CB 1.210 41.974 40.800 -0.060 0.000 1.183 310 D HN 0.270 nan 8.370 nan 0.000 0.458 311 L N 4.396 125.571 121.223 -0.081 0.000 2.079 311 L HA -0.210 4.130 4.340 0.000 0.000 0.210 311 L C 1.996 178.836 176.870 -0.050 0.000 1.081 311 L CA 1.450 56.246 54.840 -0.073 0.000 0.752 311 L CB -0.684 41.350 42.059 -0.042 0.000 0.896 311 L HN 0.484 nan 8.230 nan 0.000 0.433 312 N N -0.539 118.142 118.700 -0.032 0.000 2.104 312 N HA -0.188 4.552 4.740 0.000 0.000 0.190 312 N C 1.427 176.935 175.510 -0.002 0.000 1.024 312 N CA 1.409 54.454 53.050 -0.008 0.000 0.853 312 N CB -0.233 38.253 38.487 -0.002 0.000 1.008 312 N HN 0.315 nan 8.380 nan 0.000 0.424 313 D N 0.378 120.759 120.400 -0.031 0.000 2.144 313 D HA -0.094 4.546 4.640 0.000 0.000 0.200 313 D C 1.850 178.125 176.300 -0.041 0.000 0.978 313 D CA 0.813 54.795 54.000 -0.029 0.000 0.833 313 D CB -0.259 40.506 40.800 -0.058 0.000 0.961 313 D HN 0.372 nan 8.370 nan 0.000 0.470 314 Q N 0.168 119.886 119.800 -0.138 0.000 2.084 314 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 314 Q C 2.344 178.396 176.000 0.087 0.000 0.978 314 Q CA 0.921 56.620 55.803 -0.173 0.000 0.844 314 Q CB 0.016 28.566 28.738 -0.314 0.000 0.898 314 Q HN 0.149 nan 8.270 nan 0.000 0.426 315 V N 0.444 120.388 119.914 0.050 0.000 2.261 315 V HA -0.289 3.832 4.120 0.000 0.000 0.246 315 V C 2.220 178.375 176.094 0.102 0.000 1.047 315 V CA 2.246 64.590 62.300 0.072 0.000 1.015 315 V CB -0.963 30.884 31.823 0.040 0.000 0.642 315 V HN 0.437 nan 8.190 nan 0.000 0.446 316 T N 0.588 115.212 114.554 0.117 0.000 2.635 316 T HA -0.201 4.149 4.350 0.000 0.000 0.267 316 T C 1.900 176.767 174.700 0.278 0.000 1.040 316 T CA 1.859 64.085 62.100 0.210 0.000 1.156 316 T CB -0.409 68.566 68.868 0.178 0.000 0.863 316 T HN 0.290 nan 8.240 nan 0.000 0.430 317 L N 0.043 121.393 121.223 0.212 0.000 2.079 317 L HA -0.128 4.212 4.340 0.000 0.000 0.210 317 L C 2.416 179.421 176.870 0.225 0.000 1.081 317 L CA 0.866 55.845 54.840 0.233 0.000 0.752 317 L CB -0.523 41.697 42.059 0.268 0.000 0.896 317 L HN 0.218 nan 8.230 nan 0.000 0.433 318 L N -0.229 121.117 121.223 0.204 0.000 2.044 318 L HA -0.165 4.175 4.340 0.000 0.000 0.205 318 L C 2.532 179.437 176.870 0.058 0.000 1.075 318 L CA 1.594 56.510 54.840 0.125 0.000 0.747 318 L CB -0.781 41.349 42.059 0.119 0.000 0.903 318 L HN 0.150 nan 8.230 nan 0.000 0.435 319 K N -1.130 119.287 120.400 0.028 0.000 2.044 319 K HA -0.232 4.088 4.320 0.000 0.000 0.210 319 K C 1.803 178.281 176.600 -0.205 0.000 1.049 319 K CA 1.928 58.135 56.287 -0.132 0.000 0.927 319 K CB -0.206 32.149 32.500 -0.241 0.000 0.713 319 K HN 0.291 nan 8.250 nan 0.000 0.443 320 Y N -1.418 118.920 120.300 0.063 0.000 2.466 320 Y HA 0.173 4.723 4.550 0.000 0.000 0.272 320 Y C 1.916 177.855 175.900 0.064 0.000 1.169 320 Y CA 0.359 58.501 58.100 0.071 0.000 1.285 320 Y CB 0.785 39.280 38.460 0.058 0.000 1.078 320 Y HN 0.180 nan 8.280 nan 0.000 0.523 321 G N -0.747 108.148 108.800 0.158 0.000 2.784 321 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 321 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 321 G C 1.545 176.470 174.900 0.040 0.000 1.120 321 G CA 0.674 45.833 45.100 0.097 0.000 0.774 321 G HN 0.265 nan 8.290 nan 0.000 0.528 322 V N -1.529 118.389 119.914 0.007 0.000 2.407 322 V HA -0.162 3.958 4.120 0.000 0.000 0.248 322 V C 2.172 178.214 176.094 -0.085 0.000 1.055 322 V CA 2.278 64.541 62.300 -0.062 0.000 1.049 322 V CB -1.241 30.511 31.823 -0.120 0.000 0.662 322 V HN 0.396 nan 8.190 nan 0.000 0.455 323 H N 0.504 119.541 119.070 -0.055 0.000 2.387 323 H HA -0.086 4.470 4.556 0.000 0.000 0.299 323 H C 2.485 177.792 175.328 -0.034 0.000 1.090 323 H CA 1.973 57.983 56.048 -0.064 0.000 1.332 323 H CB 0.149 29.940 29.762 0.048 0.000 1.386 323 H HN 0.538 nan 8.280 nan 0.000 0.516 324 E N -0.052 120.222 120.200 0.124 0.000 2.208 324 E HA -0.100 4.250 4.350 0.000 0.000 0.193 324 E C 1.844 178.424 176.600 -0.034 0.000 0.988 324 E CA 0.685 57.111 56.400 0.044 0.000 0.828 324 E CB 0.215 29.921 29.700 0.010 0.000 0.763 324 E HN 0.533 nan 8.360 nan 0.000 0.478 325 I N 0.562 121.093 120.570 -0.065 0.000 2.584 325 I HA -0.170 4.001 4.170 0.000 0.000 0.255 325 I C 2.118 178.141 176.117 -0.157 0.000 1.145 325 I CA 0.598 61.833 61.300 -0.109 0.000 1.462 325 I CB -0.022 37.924 38.000 -0.090 0.000 1.102 325 I HN 0.112 nan 8.210 nan 0.000 0.433 326 I N -0.030 120.406 120.570 -0.223 0.000 2.226 326 I HA -0.308 3.862 4.170 0.000 0.000 0.245 326 I C 2.314 178.205 176.117 -0.377 0.000 1.100 326 I CA 1.694 62.786 61.300 -0.348 0.000 1.374 326 I CB -0.362 37.334 38.000 -0.507 0.000 1.057 326 I HN 0.162 nan 8.210 nan 0.000 0.413 327 Y N 0.738 120.949 120.300 -0.148 0.000 2.373 327 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 327 Y C 2.803 178.642 175.900 -0.103 0.000 1.129 327 Y CA 1.092 59.086 58.100 -0.176 0.000 1.226 327 Y CB -1.113 37.161 38.460 -0.310 0.000 1.000 327 Y HN 0.102 nan 8.280 nan 0.000 0.549 328 T N -0.208 114.342 114.554 -0.006 0.000 2.737 328 T HA -0.178 4.172 4.350 0.000 0.000 0.265 328 T C 1.935 176.633 174.700 -0.003 0.000 1.038 328 T CA 1.553 63.622 62.100 -0.051 0.000 1.144 328 T CB -0.267 68.597 68.868 -0.006 0.000 0.866 328 T HN 0.280 nan 8.240 nan 0.000 0.434 329 M N 0.216 119.787 119.600 -0.049 0.000 2.349 329 M HA 0.107 4.587 4.480 0.000 0.000 0.266 329 M C 2.109 178.393 176.300 -0.027 0.000 1.076 329 M CA 0.647 55.910 55.300 -0.062 0.000 1.126 329 M CB -0.294 32.173 32.600 -0.222 0.000 1.392 329 M HN 0.138 nan 8.290 nan 0.000 0.440 330 L N 0.868 122.069 121.223 -0.037 0.000 2.131 330 L HA -0.074 4.266 4.340 0.000 0.000 0.210 330 L C 2.522 179.409 176.870 0.029 0.000 1.092 330 L CA 1.755 56.580 54.840 -0.025 0.000 0.759 330 L CB -0.672 41.361 42.059 -0.043 0.000 0.903 330 L HN 0.217 nan 8.230 nan 0.000 0.435 331 A N -1.919 120.955 122.820 0.090 0.000 2.019 331 A HA -0.177 4.143 4.320 0.000 0.000 0.219 331 A C 2.417 180.079 177.584 0.130 0.000 1.164 331 A CA 1.784 53.897 52.037 0.127 0.000 0.644 331 A CB -0.731 18.397 19.000 0.213 0.000 0.805 331 A HN 0.481 nan 8.150 nan 0.000 0.449 332 S N -0.484 115.289 115.700 0.122 0.000 2.423 332 S HA 0.021 4.491 4.470 0.000 0.000 0.231 332 S C 1.277 175.932 174.600 0.092 0.000 1.014 332 S CA 1.036 59.303 58.200 0.110 0.000 0.965 332 S CB -0.242 63.017 63.200 0.098 0.000 0.785 332 S HN 0.567 nan 8.310 nan 0.000 0.495 333 L N 0.136 121.408 121.223 0.082 0.000 2.700 333 L HA 0.387 4.727 4.340 0.000 0.000 0.234 333 L C 0.012 176.971 176.870 0.147 0.000 1.156 333 L CA 0.012 54.915 54.840 0.105 0.000 0.946 333 L CB -0.316 41.794 42.059 0.085 0.000 1.216 333 L HN 0.214 nan 8.230 nan 0.000 0.493 334 M N 0.805 120.482 119.600 0.127 0.000 2.664 334 M HA 0.391 4.871 4.480 0.000 0.000 0.314 334 M C -0.823 175.604 176.300 0.211 0.000 1.200 334 M CA -0.540 54.860 55.300 0.168 0.000 0.916 334 M CB 2.336 34.943 32.600 0.011 0.000 1.717 334 M HN 0.068 nan 8.290 nan 0.000 0.470 335 N N -0.197 118.693 118.700 0.316 0.000 2.647 335 N HA 0.302 5.043 4.740 0.000 0.000 0.266 335 N C -0.455 175.251 175.510 0.326 0.000 1.373 335 N CA -1.142 52.061 53.050 0.256 0.000 0.807 335 N CB 0.636 39.248 38.487 0.209 0.000 1.513 335 N HN 0.626 nan 8.380 nan 0.000 0.505 336 K N -1.228 119.303 120.400 0.218 0.000 2.442 336 K HA -0.120 4.200 4.320 0.000 0.000 0.200 336 K C -0.543 176.115 176.600 0.098 0.000 1.045 336 K CA 1.475 57.867 56.287 0.174 0.000 0.937 336 K CB -0.215 32.341 32.500 0.094 0.000 0.757 336 K HN 0.487 nan 8.250 nan 0.000 0.474 337 D N 0.211 120.717 120.400 0.176 0.000 2.423 337 D HA 0.148 4.789 4.640 0.000 0.000 0.208 337 D C 0.805 177.183 176.300 0.129 0.000 1.068 337 D CA 0.698 54.777 54.000 0.131 0.000 0.860 337 D CB 1.221 42.146 40.800 0.208 0.000 0.992 337 D HN 0.424 nan 8.370 nan 0.000 0.504 338 G N -0.018 108.974 108.800 0.321 0.000 2.340 338 G HA2 0.396 4.356 3.960 0.000 0.000 0.299 338 G HA3 0.396 4.356 3.960 0.000 0.000 0.299 338 G C -2.115 172.953 174.900 0.279 0.000 1.291 338 G CA -0.288 44.785 45.100 -0.044 0.000 0.841 338 G HN 0.052 nan 8.290 nan 0.000 0.500 339 V N 0.053 119.904 119.914 -0.105 0.000 2.888 339 V HA 0.698 4.818 4.120 0.000 0.000 0.309 339 V C -0.754 175.467 176.094 0.211 0.000 1.114 339 V CA -0.939 61.456 62.300 0.159 0.000 0.940 339 V CB 1.655 33.521 31.823 0.071 0.000 1.021 339 V HN 0.799 nan 8.190 nan 0.000 0.426 340 L N 7.088 128.508 121.223 0.327 0.000 2.360 340 L HA 0.474 4.814 4.340 0.000 0.000 0.276 340 L C 0.297 177.274 176.870 0.179 0.000 1.121 340 L CA -0.058 54.961 54.840 0.298 0.000 0.845 340 L CB 0.845 43.041 42.059 0.230 0.000 1.143 340 L HN 0.680 nan 8.230 nan 0.000 0.452 341 I N 0.111 120.785 120.570 0.174 0.000 3.133 341 I HA 0.481 4.652 4.170 0.000 0.000 0.311 341 I C 0.476 176.668 176.117 0.125 0.000 1.072 341 I CA -0.937 60.444 61.300 0.135 0.000 1.015 341 I CB 1.848 39.931 38.000 0.138 0.000 1.233 341 I HN 0.729 nan 8.210 nan 0.000 0.473 342 S N 0.861 116.626 115.700 0.108 0.000 3.461 342 S HA -0.252 4.218 4.470 0.000 0.000 0.283 342 S C 0.606 175.259 174.600 0.088 0.000 0.830 342 S CA 1.198 59.457 58.200 0.098 0.000 1.374 342 S CB -1.389 61.869 63.200 0.096 0.000 1.264 342 S HN 1.318 nan 8.310 nan 0.000 0.466 343 E N 1.229 121.473 120.200 0.073 0.000 3.426 343 E HA -0.256 4.094 4.350 0.000 0.000 0.291 343 E C 1.279 177.923 176.600 0.073 0.000 0.898 343 E CA 2.662 59.099 56.400 0.062 0.000 0.970 343 E CB -1.492 28.240 29.700 0.054 0.000 1.489 343 E HN 2.541 nan 8.360 nan 0.000 0.461 344 G N -1.322 107.534 108.800 0.094 0.000 2.159 344 G HA2 -0.371 3.589 3.960 0.000 0.000 0.227 344 G HA3 -0.371 3.589 3.960 0.000 0.000 0.227 344 G C 0.661 175.631 174.900 0.116 0.000 0.986 344 G CA 0.496 45.662 45.100 0.109 0.000 0.651 344 G HN 0.414 nan 8.290 nan 0.000 0.523 345 Q N -0.324 119.544 119.800 0.115 0.000 2.172 345 Q HA 0.248 4.588 4.340 0.000 0.000 0.200 345 Q C 1.731 177.836 176.000 0.176 0.000 0.964 345 Q CA 1.185 57.060 55.803 0.121 0.000 0.855 345 Q CB 0.146 28.942 28.738 0.096 0.000 0.918 345 Q HN 0.669 nan 8.270 nan 0.000 0.444 346 G N -0.693 108.227 108.800 0.200 0.000 3.013 346 G HA2 0.531 4.491 3.960 0.000 0.000 0.278 346 G HA3 0.531 4.491 3.960 0.000 0.000 0.278 346 G C -1.767 173.330 174.900 0.328 0.000 1.353 346 G CA -0.516 44.744 45.100 0.268 0.000 1.043 346 G HN 0.117 nan 8.290 nan 0.000 0.523 347 F N 0.330 120.354 119.950 0.124 0.000 3.152 347 F HA 0.506 5.033 4.527 0.000 0.000 0.367 347 F C -0.647 175.225 175.800 0.120 0.000 1.272 347 F CA -0.904 57.165 58.000 0.116 0.000 1.172 347 F CB 1.556 40.608 39.000 0.087 0.000 1.552 347 F HN 0.430 nan 8.300 nan 0.000 0.616 348 M N 6.147 125.624 119.600 -0.205 0.000 2.144 348 M HA 0.325 4.805 4.480 0.000 0.000 0.356 348 M C 0.187 176.264 176.300 -0.371 0.000 1.217 348 M CA -0.323 54.899 55.300 -0.130 0.000 1.087 348 M CB 1.066 33.731 32.600 0.107 0.000 1.609 348 M HN 0.769 nan 8.290 nan 0.000 0.467 349 T N 1.352 115.754 114.554 -0.253 0.000 2.900 349 T HA 0.156 4.506 4.350 0.000 0.000 0.307 349 T C 0.957 175.605 174.700 -0.086 0.000 1.065 349 T CA -0.385 61.576 62.100 -0.232 0.000 1.105 349 T CB 0.992 69.862 68.868 0.003 0.000 0.979 349 T HN 0.921 nan 8.240 nan 0.000 0.544 350 R N 0.473 120.830 120.500 -0.239 0.000 2.081 350 R HA -0.116 4.224 4.340 0.000 0.000 0.235 350 R C 2.256 178.425 176.300 -0.219 0.000 1.131 350 R CA 1.561 57.354 56.100 -0.511 0.000 0.960 350 R CB -0.351 29.359 30.300 -0.984 0.000 0.856 350 R HN 0.832 nan 8.270 nan 0.000 0.436 351 E N 0.044 120.187 120.200 -0.095 0.000 2.058 351 E HA -0.212 4.138 4.350 0.000 0.000 0.194 351 E C 1.514 178.167 176.600 0.088 0.000 0.997 351 E CA 1.469 57.867 56.400 -0.004 0.000 0.801 351 E CB -0.418 29.303 29.700 0.035 0.000 0.746 351 E HN 0.346 nan 8.360 nan 0.000 0.450 352 F N 0.645 120.591 119.950 -0.006 0.000 2.069 352 F HA -0.162 4.365 4.527 0.000 0.000 0.298 352 F C 1.908 177.736 175.800 0.047 0.000 1.113 352 F CA 1.540 59.557 58.000 0.029 0.000 1.214 352 F CB -0.599 38.421 39.000 0.034 0.000 0.978 352 F HN 0.034 nan 8.300 nan 0.000 0.474 353 L N 0.266 121.481 121.223 -0.012 0.000 2.013 353 L HA -0.310 4.030 4.340 0.000 0.000 0.212 353 L C 2.616 179.466 176.870 -0.034 0.000 1.073 353 L CA 2.095 56.914 54.840 -0.034 0.000 0.753 353 L CB -0.837 41.343 42.059 0.202 0.000 0.890 353 L HN 0.162 nan 8.230 nan 0.000 0.432 354 K N 0.162 120.554 120.400 -0.013 0.000 2.103 354 K HA -0.176 4.144 4.320 0.000 0.000 0.207 354 K C 1.980 178.562 176.600 -0.030 0.000 1.048 354 K CA 1.537 57.824 56.287 -0.001 0.000 0.930 354 K CB -0.064 32.425 32.500 -0.019 0.000 0.716 354 K HN 0.342 nan 8.250 nan 0.000 0.444 355 S N 0.459 116.112 115.700 -0.078 0.000 2.803 355 S HA 0.062 4.532 4.470 0.000 0.000 0.226 355 S C 0.370 174.886 174.600 -0.139 0.000 0.962 355 S CA -0.274 57.877 58.200 -0.083 0.000 0.968 355 S CB -0.533 62.643 63.200 -0.041 0.000 0.786 355 S HN 0.140 nan 8.310 nan 0.000 0.527 356 L N 2.662 123.798 121.223 -0.144 0.000 2.292 356 L HA 0.462 4.803 4.340 0.000 0.000 0.284 356 L C 0.473 177.345 176.870 0.002 0.000 1.065 356 L CA -1.090 53.679 54.840 -0.119 0.000 0.806 356 L CB 0.733 42.730 42.059 -0.103 0.000 1.175 356 L HN 0.286 nan 8.230 nan 0.000 0.431 357 R N 2.617 123.125 120.500 0.013 0.000 2.504 357 R HA 0.021 4.361 4.340 0.000 0.000 0.291 357 R C -0.473 175.902 176.300 0.126 0.000 0.974 357 R CA -0.020 56.113 56.100 0.055 0.000 1.077 357 R CB -0.343 29.982 30.300 0.042 0.000 0.926 357 R HN 0.365 nan 8.270 nan 0.000 0.407 358 K N 4.344 124.777 120.400 0.055 0.000 2.591 358 K HA -0.071 4.249 4.320 0.000 0.000 0.280 358 K C -1.506 175.077 176.600 -0.028 0.000 0.964 358 K CA -0.262 56.024 56.287 -0.001 0.000 1.014 358 K CB 0.272 32.755 32.500 -0.029 0.000 0.877 358 K HN 0.650 nan 8.250 nan 0.000 0.502 359 P HA -0.001 nan 4.420 nan 0.000 0.257 359 P C 0.064 177.141 177.300 -0.372 0.000 1.281 359 P CA 0.478 63.376 63.100 -0.336 0.000 0.826 359 P CB 0.187 31.623 31.700 -0.441 0.000 1.237 360 F N 0.392 120.263 119.950 -0.131 0.000 2.771 360 F HA 0.204 4.731 4.527 0.000 0.000 0.299 360 F C 2.071 177.870 175.800 -0.002 0.000 1.177 360 F CA 0.732 58.652 58.000 -0.135 0.000 1.450 360 F CB -0.601 38.287 39.000 -0.186 0.000 1.114 360 F HN 0.013 nan 8.300 nan 0.000 0.587 361 G N -0.883 107.995 108.800 0.129 0.000 3.707 361 G HA2 0.120 4.080 3.960 0.000 0.000 0.286 361 G HA3 0.120 4.080 3.960 0.000 0.000 0.286 361 G C 0.271 175.232 174.900 0.101 0.000 1.112 361 G CA -0.201 44.963 45.100 0.108 0.000 0.861 361 G HN 0.180 nan 8.290 nan 0.000 0.534 362 D N -0.656 119.817 120.400 0.123 0.000 2.516 362 D HA 0.062 4.702 4.640 0.000 0.000 0.241 362 D C 1.174 177.575 176.300 0.168 0.000 1.246 362 D CA -0.560 53.498 54.000 0.096 0.000 0.808 362 D CB 0.144 40.958 40.800 0.024 0.000 1.147 362 D HN 0.191 nan 8.370 nan 0.000 0.527 363 F N 1.807 121.792 119.950 0.059 0.000 2.022 363 F HA -0.069 4.458 4.527 0.000 0.000 0.293 363 F C 1.797 177.699 175.800 0.171 0.000 1.142 363 F CA 1.420 59.497 58.000 0.127 0.000 1.177 363 F CB -0.025 39.093 39.000 0.195 0.000 0.982 363 F HN -0.236 nan 8.300 nan 0.000 0.473 364 M N 0.064 119.701 119.600 0.061 0.000 2.476 364 M HA -0.025 4.455 4.480 0.000 0.000 0.262 364 M C 1.939 178.391 176.300 0.253 0.000 1.111 364 M CA 0.716 56.002 55.300 -0.024 0.000 1.127 364 M CB -1.062 31.648 32.600 0.184 0.000 1.376 364 M HN 0.186 nan 8.290 nan 0.000 0.465 365 E N 0.827 121.179 120.200 0.254 0.000 2.070 365 E HA -0.152 4.198 4.350 0.000 0.000 0.197 365 E C -0.644 176.068 176.600 0.186 0.000 1.004 365 E CA 1.626 58.172 56.400 0.243 0.000 0.805 365 E CB -1.394 28.381 29.700 0.125 0.000 0.744 365 E HN 0.316 nan 8.360 nan 0.000 0.451 366 P HA -0.155 nan 4.420 nan 0.000 0.214 366 P C 1.062 178.379 177.300 0.028 0.000 1.163 366 P CA 1.476 64.596 63.100 0.033 0.000 0.883 366 P CB 0.003 31.685 31.700 -0.031 0.000 0.788 367 K N -0.855 119.506 120.400 -0.064 0.000 2.152 367 K HA -0.085 4.235 4.320 0.000 0.000 0.206 367 K C 1.973 178.570 176.600 -0.004 0.000 1.048 367 K CA 1.222 57.452 56.287 -0.094 0.000 0.933 367 K CB -1.250 31.108 32.500 -0.235 0.000 0.721 367 K HN 0.128 nan 8.250 nan 0.000 0.447 368 F N 1.392 121.373 119.950 0.052 0.000 2.146 368 F HA -0.124 4.403 4.527 0.000 0.000 0.298 368 F C 1.911 177.752 175.800 0.068 0.000 1.096 368 F CA 1.357 59.395 58.000 0.063 0.000 1.275 368 F CB -0.184 38.842 39.000 0.042 0.000 1.008 368 F HN 0.120 nan 8.300 nan 0.000 0.480 369 E N -0.895 119.449 120.200 0.241 0.000 2.150 369 E HA -0.226 4.124 4.350 0.000 0.000 0.193 369 E C 1.958 178.644 176.600 0.143 0.000 0.985 369 E CA 1.136 57.632 56.400 0.160 0.000 0.814 369 E CB -0.372 29.404 29.700 0.125 0.000 0.752 369 E HN 0.424 nan 8.360 nan 0.000 0.466 370 F N 1.565 121.532 119.950 0.029 0.000 2.128 370 F HA -0.053 4.475 4.527 0.000 0.000 0.295 370 F C 2.215 178.061 175.800 0.076 0.000 1.100 370 F CA 1.309 59.321 58.000 0.019 0.000 1.260 370 F CB -0.430 38.537 39.000 -0.056 0.000 1.009 370 F HN -0.064 nan 8.300 nan 0.000 0.476 371 A N 0.157 122.925 122.820 -0.088 0.000 1.940 371 A HA -0.137 4.183 4.320 0.000 0.000 0.219 371 A C 2.320 179.861 177.584 -0.073 0.000 1.176 371 A CA 2.030 53.999 52.037 -0.112 0.000 0.631 371 A CB -1.461 17.550 19.000 0.017 0.000 0.814 371 A HN 0.306 nan 8.150 nan 0.000 0.446 372 V N 0.380 120.293 119.914 -0.002 0.000 2.287 372 V HA -0.304 3.816 4.120 0.000 0.000 0.248 372 V C 2.527 178.586 176.094 -0.058 0.000 1.053 372 V CA 2.423 64.727 62.300 0.007 0.000 1.027 372 V CB -0.637 31.213 31.823 0.046 0.000 0.646 372 V HN 0.543 nan 8.190 nan 0.000 0.447 373 K N -1.007 119.337 120.400 -0.093 0.000 2.025 373 K HA -0.146 4.175 4.320 0.000 0.000 0.207 373 K C 2.156 178.650 176.600 -0.176 0.000 1.049 373 K CA 1.609 57.828 56.287 -0.112 0.000 0.933 373 K CB -0.405 32.052 32.500 -0.073 0.000 0.714 373 K HN 0.426 nan 8.250 nan 0.000 0.438 374 F N 3.180 122.836 119.950 -0.489 0.000 2.102 374 F HA -0.152 4.375 4.527 0.000 0.000 0.298 374 F C 1.784 177.410 175.800 -0.289 0.000 1.105 374 F CA 1.400 59.105 58.000 -0.492 0.000 1.239 374 F CB -0.256 38.230 39.000 -0.857 0.000 0.991 374 F HN 0.021 nan 8.300 nan 0.000 0.474 375 N N 0.655 119.225 118.700 -0.217 0.000 2.381 375 N HA -0.090 4.650 4.740 0.000 0.000 0.182 375 N C 1.879 177.259 175.510 -0.217 0.000 1.025 375 N CA 1.022 53.948 53.050 -0.207 0.000 0.888 375 N CB -0.603 37.852 38.487 -0.053 0.000 0.965 375 N HN 0.393 nan 8.380 nan 0.000 0.438 376 A N 0.721 123.424 122.820 -0.196 0.000 2.125 376 A HA -0.040 4.280 4.320 0.000 0.000 0.219 376 A C 2.131 179.592 177.584 -0.204 0.000 1.156 376 A CA 0.670 52.613 52.037 -0.157 0.000 0.671 376 A CB -0.514 18.413 19.000 -0.122 0.000 0.794 376 A HN 0.241 nan 8.150 nan 0.000 0.459 377 L N -1.086 119.944 121.223 -0.321 0.000 2.395 377 L HA -0.045 4.296 4.340 0.000 0.000 0.218 377 L C 0.300 176.972 176.870 -0.329 0.000 1.130 377 L CA 0.621 55.245 54.840 -0.360 0.000 0.826 377 L CB -0.606 41.137 42.059 -0.527 0.000 0.941 377 L HN 0.486 nan 8.230 nan 0.000 0.451 378 E N 0.545 120.582 120.200 -0.271 0.000 2.389 378 E HA -0.210 4.140 4.350 0.000 0.000 0.243 378 E C -0.245 176.267 176.600 -0.148 0.000 1.154 378 E CA 0.048 56.350 56.400 -0.163 0.000 0.723 378 E CB -1.971 27.680 29.700 -0.082 0.000 1.261 378 E HN 0.468 nan 8.360 nan 0.000 0.390 379 L N 1.004 122.076 121.223 -0.251 0.000 2.453 379 L HA 0.275 4.615 4.340 0.000 0.000 0.261 379 L C 0.934 177.784 176.870 -0.034 0.000 1.179 379 L CA -0.133 54.600 54.840 -0.179 0.000 0.813 379 L CB 0.252 42.144 42.059 -0.279 0.000 1.110 379 L HN 0.127 nan 8.230 nan 0.000 0.466 380 D N -1.759 118.660 120.400 0.031 0.000 2.525 380 D HA 0.154 4.794 4.640 0.000 0.000 0.249 380 D C 0.249 176.540 176.300 -0.016 0.000 1.072 380 D CA -0.678 53.333 54.000 0.017 0.000 1.067 380 D CB 0.687 41.489 40.800 0.004 0.000 1.282 380 D HN 0.365 nan 8.370 nan 0.000 0.587 381 D N -0.429 119.961 120.400 -0.017 0.000 2.133 381 D HA -0.217 4.423 4.640 0.000 0.000 0.195 381 D C 1.861 178.014 176.300 -0.245 0.000 0.997 381 D CA 2.218 56.122 54.000 -0.161 0.000 0.840 381 D CB -0.205 40.645 40.800 0.083 0.000 0.947 381 D HN 0.498 nan 8.370 nan 0.000 0.452 382 S N 0.516 116.152 115.700 -0.106 0.000 2.423 382 S HA -0.132 4.338 4.470 0.000 0.000 0.231 382 S C 1.438 176.017 174.600 -0.037 0.000 1.014 382 S CA 0.904 59.044 58.200 -0.100 0.000 0.965 382 S CB 0.104 63.118 63.200 -0.310 0.000 0.785 382 S HN 0.047 nan 8.310 nan 0.000 0.495 383 D N 1.823 122.212 120.400 -0.018 0.000 2.120 383 D HA 0.109 4.749 4.640 0.000 0.000 0.202 383 D C 2.029 178.386 176.300 0.094 0.000 0.972 383 D CA 0.900 54.931 54.000 0.051 0.000 0.837 383 D CB -0.378 40.453 40.800 0.051 0.000 0.989 383 D HN 0.385 nan 8.370 nan 0.000 0.469 384 L N 0.994 122.244 121.223 0.046 0.000 2.141 384 L HA -0.084 4.256 4.340 0.000 0.000 0.209 384 L C 2.576 179.523 176.870 0.127 0.000 1.094 384 L CA 0.793 55.736 54.840 0.171 0.000 0.763 384 L CB -0.446 41.706 42.059 0.154 0.000 0.908 384 L HN -0.050 nan 8.230 nan 0.000 0.437 385 A N 0.924 123.665 122.820 -0.132 0.000 1.873 385 A HA -0.235 4.085 4.320 0.000 0.000 0.218 385 A C 2.201 179.953 177.584 0.279 0.000 1.193 385 A CA 1.998 54.051 52.037 0.028 0.000 0.629 385 A CB -0.727 18.273 19.000 -0.000 0.000 0.826 385 A HN 0.392 nan 8.150 nan 0.000 0.447 386 I N -2.237 118.476 120.570 0.238 0.000 2.252 386 I HA -0.168 4.002 4.170 0.000 0.000 0.245 386 I C 2.376 178.670 176.117 0.296 0.000 1.102 386 I CA 1.396 62.854 61.300 0.263 0.000 1.385 386 I CB -0.514 37.617 38.000 0.218 0.000 1.064 386 I HN 0.384 nan 8.210 nan 0.000 0.414 387 F N 2.344 122.395 119.950 0.168 0.000 2.120 387 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 387 F C 2.328 178.230 175.800 0.171 0.000 1.095 387 F CA 1.525 59.631 58.000 0.176 0.000 1.249 387 F CB -0.230 38.882 39.000 0.187 0.000 0.995 387 F HN -0.092 nan 8.300 nan 0.000 0.480 388 I N 0.673 121.263 120.570 0.034 0.000 2.226 388 I HA -0.238 3.932 4.170 0.000 0.000 0.245 388 I C 2.772 178.911 176.117 0.037 0.000 1.100 388 I CA 1.366 62.628 61.300 -0.062 0.000 1.374 388 I CB -2.245 35.786 38.000 0.051 0.000 1.057 388 I HN 0.224 nan 8.210 nan 0.000 0.413 389 A N 0.857 123.796 122.820 0.198 0.000 1.908 389 A HA -0.156 4.164 4.320 0.000 0.000 0.218 389 A C 2.573 180.199 177.584 0.070 0.000 1.181 389 A CA 1.926 54.057 52.037 0.158 0.000 0.627 389 A CB -1.027 18.081 19.000 0.181 0.000 0.818 389 A HN 0.245 nan 8.150 nan 0.000 0.445 390 V N 0.360 120.306 119.914 0.053 0.000 2.332 390 V HA -0.308 3.812 4.120 0.000 0.000 0.248 390 V C 2.416 178.496 176.094 -0.022 0.000 1.055 390 V CA 2.184 64.510 62.300 0.043 0.000 1.038 390 V CB -0.734 31.146 31.823 0.095 0.000 0.651 390 V HN 0.598 nan 8.190 nan 0.000 0.450 391 I N -0.489 119.993 120.570 -0.147 0.000 2.286 391 I HA -0.248 3.922 4.170 0.000 0.000 0.248 391 I C 2.226 178.328 176.117 -0.026 0.000 1.115 391 I CA 1.663 62.881 61.300 -0.137 0.000 1.392 391 I CB -0.335 37.510 38.000 -0.258 0.000 1.065 391 I HN 0.263 nan 8.210 nan 0.000 0.418 392 I N 0.223 120.794 120.570 0.002 0.000 2.286 392 I HA -0.198 3.972 4.170 0.000 0.000 0.245 392 I C 1.257 177.446 176.117 0.119 0.000 1.104 392 I CA 0.841 62.176 61.300 0.058 0.000 1.397 392 I CB -0.146 37.861 38.000 0.012 0.000 1.072 392 I HN 0.138 nan 8.210 nan 0.000 0.417 393 L N 1.912 123.200 121.223 0.109 0.000 2.919 393 L HA 0.123 4.464 4.340 0.000 0.000 0.242 393 L C 0.209 177.130 176.870 0.085 0.000 1.366 393 L CA 0.601 55.516 54.840 0.126 0.000 1.212 393 L CB -1.244 40.889 42.059 0.124 0.000 1.604 393 L HN 0.069 nan 8.230 nan 0.000 0.433 394 S N 0.347 116.091 115.700 0.073 0.000 2.485 394 S HA 0.231 4.701 4.470 0.000 0.000 0.312 394 S C 1.559 176.180 174.600 0.035 0.000 1.102 394 S CA -0.320 57.908 58.200 0.047 0.000 1.066 394 S CB 1.151 64.373 63.200 0.037 0.000 1.102 394 S HN 0.625 nan 8.310 nan 0.000 0.519 395 G N 2.164 110.983 108.800 0.030 0.000 2.615 395 G HA2 -0.186 3.774 3.960 0.000 0.000 0.213 395 G HA3 -0.186 3.774 3.960 0.000 0.000 0.213 395 G C 0.901 175.797 174.900 -0.007 0.000 1.135 395 G CA 0.567 45.676 45.100 0.015 0.000 0.772 395 G HN 0.757 nan 8.290 nan 0.000 0.542 396 D N -0.510 119.882 120.400 -0.014 0.000 2.328 396 D HA 0.020 4.660 4.640 0.000 0.000 0.221 396 D C 0.785 177.032 176.300 -0.088 0.000 1.072 396 D CA -0.477 53.500 54.000 -0.039 0.000 0.850 396 D CB 0.015 40.799 40.800 -0.026 0.000 0.922 396 D HN -0.099 nan 8.370 nan 0.000 0.516 397 R N 2.146 122.586 120.500 -0.100 0.000 2.491 397 R HA 0.254 4.594 4.340 0.000 0.000 0.283 397 R C -2.118 174.011 176.300 -0.286 0.000 1.072 397 R CA -1.948 54.013 56.100 -0.232 0.000 1.048 397 R CB -0.495 29.723 30.300 -0.137 0.000 0.983 397 R HN 0.251 nan 8.270 nan 0.000 0.450 398 P HA 0.060 nan 4.420 nan 0.000 0.271 398 P C 0.511 177.692 177.300 -0.198 0.000 1.220 398 P CA 0.349 63.263 63.100 -0.310 0.000 0.768 398 P CB 0.817 32.318 31.700 -0.332 0.000 0.848 399 G N 2.354 111.106 108.800 -0.080 0.000 2.218 399 G HA2 -0.202 3.759 3.960 0.000 0.000 0.216 399 G HA3 -0.202 3.759 3.960 0.000 0.000 0.216 399 G C 0.118 175.016 174.900 -0.003 0.000 0.994 399 G CA -0.372 44.721 45.100 -0.012 0.000 0.637 399 G HN 0.471 nan 8.290 nan 0.000 0.505 400 L N 0.877 122.088 121.223 -0.020 0.000 2.543 400 L HA 0.194 4.534 4.340 0.000 0.000 0.285 400 L C 2.008 178.872 176.870 -0.010 0.000 1.236 400 L CA 0.054 54.888 54.840 -0.010 0.000 0.871 400 L CB 0.438 42.487 42.059 -0.016 0.000 1.121 400 L HN 0.159 nan 8.230 nan 0.000 0.501 401 L N 1.720 122.938 121.223 -0.010 0.000 2.357 401 L HA 0.113 4.453 4.340 0.000 0.000 0.211 401 L C 0.634 177.496 176.870 -0.013 0.000 1.075 401 L CA 0.479 55.313 54.840 -0.011 0.000 0.830 401 L CB -0.015 42.037 42.059 -0.011 0.000 0.996 401 L HN 0.635 nan 8.230 nan 0.000 0.467 402 N N -0.685 118.004 118.700 -0.017 0.000 2.648 402 N HA 0.169 4.909 4.740 0.000 0.000 0.261 402 N C 0.257 175.759 175.510 -0.015 0.000 1.138 402 N CA -0.099 52.941 53.050 -0.017 0.000 0.804 402 N CB 1.382 39.856 38.487 -0.021 0.000 1.237 402 N HN -0.235 nan 8.380 nan 0.000 0.532 403 V N 2.947 122.855 119.914 -0.009 0.000 2.548 403 V HA -0.136 3.985 4.120 0.000 0.000 0.249 403 V C 2.392 178.487 176.094 0.002 0.000 1.055 403 V CA 1.368 63.666 62.300 -0.004 0.000 1.065 403 V CB -0.445 31.376 31.823 -0.003 0.000 0.681 403 V HN 0.622 nan 8.190 nan 0.000 0.462 404 K N 1.095 121.495 120.400 0.000 0.000 2.000 404 K HA -0.223 4.097 4.320 0.000 0.000 0.218 404 K C 0.012 176.616 176.600 0.007 0.000 1.053 404 K CA 2.502 58.792 56.287 0.004 0.000 0.946 404 K CB -1.305 31.196 32.500 0.001 0.000 0.723 404 K HN 0.423 nan 8.250 nan 0.000 0.446 405 P HA -0.194 nan 4.420 nan 0.000 0.216 405 P C 1.570 178.878 177.300 0.014 0.000 1.153 405 P CA 1.686 64.787 63.100 0.002 0.000 0.858 405 P CB -0.159 31.533 31.700 -0.014 0.000 0.789 406 I N 0.109 120.686 120.570 0.012 0.000 2.099 406 I HA -0.243 3.928 4.170 0.000 0.000 0.239 406 I C 2.799 178.944 176.117 0.047 0.000 1.066 406 I CA 1.741 63.061 61.300 0.034 0.000 1.324 406 I CB -0.840 37.178 38.000 0.029 0.000 1.037 406 I HN -0.032 nan 8.210 nan 0.000 0.401 407 E N 0.779 121.001 120.200 0.036 0.000 2.085 407 E HA -0.252 4.098 4.350 0.000 0.000 0.194 407 E C 1.749 178.376 176.600 0.045 0.000 0.994 407 E CA 1.518 57.942 56.400 0.040 0.000 0.801 407 E CB 0.064 29.782 29.700 0.030 0.000 0.743 407 E HN 0.415 nan 8.360 nan 0.000 0.453 408 D N 0.107 120.529 120.400 0.037 0.000 2.117 408 D HA -0.167 4.473 4.640 0.000 0.000 0.197 408 D C 1.992 178.320 176.300 0.047 0.000 0.987 408 D CA 0.974 54.996 54.000 0.037 0.000 0.829 408 D CB -0.171 40.645 40.800 0.026 0.000 0.961 408 D HN 0.294 nan 8.370 nan 0.000 0.460 409 I N 0.676 121.277 120.570 0.053 0.000 2.202 409 I HA -0.258 3.912 4.170 0.000 0.000 0.242 409 I C 2.674 178.838 176.117 0.079 0.000 1.091 409 I CA 0.940 62.279 61.300 0.066 0.000 1.368 409 I CB -0.319 37.730 38.000 0.082 0.000 1.058 409 I HN -0.009 nan 8.210 nan 0.000 0.410 410 Q N 0.778 120.627 119.800 0.082 0.000 2.096 410 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 410 Q C 1.802 177.862 176.000 0.099 0.000 0.982 410 Q CA 2.392 58.251 55.803 0.092 0.000 0.850 410 Q CB -0.077 28.712 28.738 0.084 0.000 0.901 410 Q HN 0.441 nan 8.270 nan 0.000 0.422 411 D N -0.003 120.447 120.400 0.083 0.000 2.104 411 D HA -0.205 4.435 4.640 0.000 0.000 0.194 411 D C 1.689 178.039 176.300 0.083 0.000 0.994 411 D CA 1.567 55.618 54.000 0.085 0.000 0.830 411 D CB -0.325 40.514 40.800 0.065 0.000 0.959 411 D HN 0.189 nan 8.370 nan 0.000 0.452 412 N N -0.421 118.320 118.700 0.069 0.000 2.166 412 N HA -0.099 4.641 4.740 0.000 0.000 0.186 412 N C 1.895 177.449 175.510 0.074 0.000 1.019 412 N CA 0.883 53.969 53.050 0.060 0.000 0.856 412 N CB -0.312 38.205 38.487 0.050 0.000 0.993 412 N HN 0.292 nan 8.380 nan 0.000 0.426 413 L N -0.083 121.197 121.223 0.095 0.000 2.093 413 L HA -0.072 4.268 4.340 0.000 0.000 0.208 413 L C 2.218 179.174 176.870 0.144 0.000 1.085 413 L CA 0.601 55.512 54.840 0.118 0.000 0.755 413 L CB -0.318 41.818 42.059 0.128 0.000 0.904 413 L HN 0.200 nan 8.230 nan 0.000 0.435 414 L N -0.872 120.450 121.223 0.166 0.000 2.131 414 L HA -0.234 4.107 4.340 0.000 0.000 0.210 414 L C 2.657 179.601 176.870 0.124 0.000 1.092 414 L CA 1.168 56.160 54.840 0.253 0.000 0.759 414 L CB -0.364 41.870 42.059 0.291 0.000 0.903 414 L HN 0.363 nan 8.230 nan 0.000 0.435 415 Q N -0.569 119.265 119.800 0.057 0.000 2.046 415 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 415 Q C 2.464 178.431 176.000 -0.056 0.000 0.975 415 Q CA 1.530 57.317 55.803 -0.028 0.000 0.836 415 Q CB -0.181 28.558 28.738 0.003 0.000 0.896 415 Q HN 0.559 nan 8.270 nan 0.000 0.428 416 A N 0.848 123.672 122.820 0.007 0.000 1.908 416 A HA -0.197 4.123 4.320 0.000 0.000 0.218 416 A C 2.010 179.595 177.584 0.002 0.000 1.181 416 A CA 1.299 53.345 52.037 0.015 0.000 0.627 416 A CB -0.646 18.390 19.000 0.061 0.000 0.818 416 A HN 0.381 nan 8.150 nan 0.000 0.445 417 L N -0.078 121.166 121.223 0.035 0.000 2.141 417 L HA -0.097 4.243 4.340 0.000 0.000 0.209 417 L C 2.169 178.967 176.870 -0.121 0.000 1.094 417 L CA 2.535 57.415 54.840 0.067 0.000 0.763 417 L CB -0.547 41.669 42.059 0.261 0.000 0.908 417 L HN 0.591 nan 8.230 nan 0.000 0.437 418 E N -0.744 119.187 120.200 -0.449 0.000 2.051 418 E HA -0.256 4.094 4.350 0.000 0.000 0.192 418 E C 2.155 178.550 176.600 -0.342 0.000 0.991 418 E CA 1.491 57.388 56.400 -0.838 0.000 0.799 418 E CB -0.223 28.854 29.700 -1.038 0.000 0.748 418 E HN 0.450 nan 8.360 nan 0.000 0.449 419 L N 1.252 122.351 121.223 -0.207 0.000 2.093 419 L HA -0.169 4.171 4.340 0.000 0.000 0.208 419 L C 2.359 179.190 176.870 -0.065 0.000 1.085 419 L CA 1.779 56.553 54.840 -0.110 0.000 0.755 419 L CB -0.596 41.419 42.059 -0.074 0.000 0.904 419 L HN 0.126 nan 8.230 nan 0.000 0.435 420 Q N -0.225 119.547 119.800 -0.046 0.000 2.084 420 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 420 Q C 2.031 178.046 176.000 0.024 0.000 0.978 420 Q CA 2.120 57.919 55.803 -0.007 0.000 0.844 420 Q CB -0.503 28.250 28.738 0.025 0.000 0.898 420 Q HN 0.633 nan 8.270 nan 0.000 0.426 421 L N -0.230 121.012 121.223 0.032 0.000 2.109 421 L HA -0.083 4.257 4.340 0.000 0.000 0.207 421 L C 2.298 179.220 176.870 0.086 0.000 1.086 421 L CA 1.188 56.094 54.840 0.111 0.000 0.760 421 L CB -0.365 41.740 42.059 0.076 0.000 0.910 421 L HN 0.158 nan 8.230 nan 0.000 0.437 422 K N 0.100 120.504 120.400 0.006 0.000 2.288 422 K HA -0.037 4.283 4.320 0.000 0.000 0.201 422 K C 2.001 178.594 176.600 -0.011 0.000 1.048 422 K CA 0.888 57.175 56.287 -0.000 0.000 0.956 422 K CB 0.101 32.583 32.500 -0.030 0.000 0.746 422 K HN 0.323 nan 8.250 nan 0.000 0.461 423 L N 0.245 121.452 121.223 -0.026 0.000 2.202 423 L HA -0.040 4.300 4.340 0.000 0.000 0.205 423 L C 2.207 179.026 176.870 -0.084 0.000 1.083 423 L CA 0.770 55.581 54.840 -0.048 0.000 0.790 423 L CB -0.280 41.748 42.059 -0.050 0.000 0.942 423 L HN 0.260 nan 8.230 nan 0.000 0.452 424 N N -1.020 117.616 118.700 -0.105 0.000 2.290 424 N HA -0.081 4.659 4.740 0.000 0.000 0.179 424 N C 0.474 175.706 175.510 -0.462 0.000 1.016 424 N CA 0.464 53.343 53.050 -0.283 0.000 0.871 424 N CB 0.409 38.708 38.487 -0.314 0.000 0.987 424 N HN 0.344 nan 8.380 nan 0.000 0.431 425 H N 0.059 119.100 119.070 -0.049 0.000 2.471 425 H HA 0.203 4.759 4.556 0.000 0.000 0.234 425 H C -1.835 173.472 175.328 -0.036 0.000 1.388 425 H CA -1.321 54.700 56.048 -0.045 0.000 1.198 425 H CB 1.252 30.984 29.762 -0.050 0.000 1.714 425 H HN 0.392 nan 8.280 nan 0.000 0.536 426 P HA -0.163 nan 4.420 nan 0.000 0.219 426 P C 0.929 178.241 177.300 0.020 0.000 1.146 426 P CA 1.134 64.242 63.100 0.014 0.000 0.808 426 P CB 0.618 32.310 31.700 -0.013 0.000 0.779 427 E N -0.212 120.003 120.200 0.024 0.000 2.285 427 E HA 0.027 4.378 4.350 0.000 0.000 0.194 427 E C 0.656 177.269 176.600 0.021 0.000 0.997 427 E CA 0.392 56.803 56.400 0.017 0.000 0.845 427 E CB -0.520 29.186 29.700 0.010 0.000 0.782 427 E HN 0.115 nan 8.360 nan 0.000 0.491 428 S N 0.933 116.657 115.700 0.041 0.000 2.498 428 S HA 0.120 4.590 4.470 0.000 0.000 0.314 428 S C -0.100 174.506 174.600 0.010 0.000 1.141 428 S CA -0.259 57.950 58.200 0.014 0.000 1.087 428 S CB 0.417 63.614 63.200 -0.005 0.000 1.178 428 S HN 0.067 nan 8.310 nan 0.000 0.533 429 S N 3.528 119.230 115.700 0.003 0.000 2.525 429 S HA 0.021 4.491 4.470 0.000 0.000 0.285 429 S C 0.710 175.316 174.600 0.010 0.000 1.283 429 S CA -0.096 58.109 58.200 0.008 0.000 1.072 429 S CB 0.005 63.207 63.200 0.003 0.000 0.867 429 S HN 0.690 nan 8.310 nan 0.000 0.492 430 Q N 1.754 121.573 119.800 0.032 0.000 2.457 430 Q HA -0.216 4.124 4.340 0.000 0.000 0.283 430 Q C 0.603 176.627 176.000 0.040 0.000 1.234 430 Q CA 0.594 56.428 55.803 0.052 0.000 0.877 430 Q CB -1.964 26.793 28.738 0.032 0.000 1.250 430 Q HN 0.798 nan 8.270 nan 0.000 0.481 431 L N -0.690 120.551 121.223 0.029 0.000 2.079 431 L HA -0.124 4.216 4.340 0.000 0.000 0.210 431 L C 1.817 178.706 176.870 0.033 0.000 1.081 431 L CA 2.148 56.974 54.840 -0.025 0.000 0.752 431 L CB -0.529 41.478 42.059 -0.088 0.000 0.896 431 L HN 0.380 nan 8.230 nan 0.000 0.433 432 F N 0.535 120.451 119.950 -0.058 0.000 2.065 432 F HA -0.269 4.259 4.527 0.001 0.000 0.298 432 F C 2.334 178.126 175.800 -0.014 0.000 1.112 432 F CA 1.641 59.625 58.000 -0.027 0.000 1.212 432 F CB -0.994 38.007 39.000 0.003 0.000 0.975 432 F HN 0.173 nan 8.300 nan 0.000 0.476 433 A N 0.190 122.967 122.820 -0.072 0.000 1.902 433 A HA -0.208 4.112 4.320 0.000 0.000 0.217 433 A C 2.277 179.782 177.584 -0.131 0.000 1.181 433 A CA 1.877 53.818 52.037 -0.161 0.000 0.623 433 A CB -0.693 18.281 19.000 -0.044 0.000 0.818 433 A HN 0.479 nan 8.150 nan 0.000 0.443 434 K N -0.875 119.473 120.400 -0.087 0.000 2.097 434 K HA -0.101 4.219 4.320 0.000 0.000 0.206 434 K C 1.886 178.428 176.600 -0.098 0.000 1.049 434 K CA 1.286 57.523 56.287 -0.083 0.000 0.933 434 K CB -0.355 32.092 32.500 -0.089 0.000 0.717 434 K HN 0.398 nan 8.250 nan 0.000 0.442 435 L N 1.517 122.655 121.223 -0.141 0.000 2.056 435 L HA -0.106 4.234 4.340 0.000 0.000 0.207 435 L C 1.861 178.686 176.870 -0.074 0.000 1.078 435 L CA 1.483 56.220 54.840 -0.172 0.000 0.749 435 L CB -0.375 41.537 42.059 -0.244 0.000 0.901 435 L HN 0.102 nan 8.230 nan 0.000 0.433 436 L N -0.973 120.179 121.223 -0.118 0.000 2.083 436 L HA -0.234 4.106 4.340 0.000 0.000 0.209 436 L C 2.587 179.467 176.870 0.017 0.000 1.083 436 L CA 1.243 56.053 54.840 -0.050 0.000 0.752 436 L CB -0.671 41.254 42.059 -0.222 0.000 0.899 436 L HN 0.404 nan 8.230 nan 0.000 0.433 437 Q N -0.122 119.670 119.800 -0.013 0.000 2.291 437 Q HA -0.173 4.168 4.340 0.000 0.000 0.206 437 Q C 2.005 178.054 176.000 0.082 0.000 0.976 437 Q CA 0.913 56.729 55.803 0.021 0.000 0.875 437 Q CB 0.080 28.819 28.738 0.000 0.000 0.927 437 Q HN 0.337 nan 8.270 nan 0.000 0.450 438 K N 0.225 120.705 120.400 0.132 0.000 2.288 438 K HA -0.041 4.279 4.320 0.000 0.000 0.201 438 K C 1.699 178.454 176.600 0.259 0.000 1.048 438 K CA 0.807 57.244 56.287 0.250 0.000 0.956 438 K CB -0.095 32.628 32.500 0.371 0.000 0.746 438 K HN 0.318 nan 8.250 nan 0.000 0.461 439 M N 0.351 120.085 119.600 0.223 0.000 2.346 439 M HA -0.138 4.342 4.480 0.000 0.000 0.263 439 M C 1.842 178.193 176.300 0.084 0.000 1.064 439 M CA 1.261 56.662 55.300 0.170 0.000 1.083 439 M CB -0.387 32.301 32.600 0.147 0.000 1.399 439 M HN 0.025 nan 8.290 nan 0.000 0.435 440 T N 0.299 114.902 114.554 0.082 0.000 2.701 440 T HA -0.130 4.220 4.350 0.000 0.000 0.263 440 T C 1.199 175.916 174.700 0.028 0.000 1.040 440 T CA 1.610 63.737 62.100 0.046 0.000 1.147 440 T CB -0.299 68.598 68.868 0.047 0.000 0.865 440 T HN 0.374 nan 8.240 nan 0.000 0.426 441 D N 1.369 121.815 120.400 0.077 0.000 2.104 441 D HA -0.058 4.582 4.640 0.000 0.000 0.194 441 D C 2.168 178.367 176.300 -0.168 0.000 0.994 441 D CA 0.730 54.767 54.000 0.061 0.000 0.830 441 D CB -0.707 40.293 40.800 0.332 0.000 0.959 441 D HN 0.273 nan 8.370 nan 0.000 0.452 442 L N 0.432 121.525 121.223 -0.217 0.000 1.978 442 L HA -0.230 4.111 4.340 0.000 0.000 0.218 442 L C 2.636 179.363 176.870 -0.239 0.000 1.075 442 L CA 1.578 56.191 54.840 -0.378 0.000 0.767 442 L CB -0.303 41.650 42.059 -0.176 0.000 0.890 442 L HN 0.028 nan 8.230 nan 0.000 0.434 443 R N -0.674 119.759 120.500 -0.111 0.000 2.120 443 R HA -0.163 4.177 4.340 0.000 0.000 0.234 443 R C 2.246 178.492 176.300 -0.091 0.000 1.123 443 R CA 0.961 57.018 56.100 -0.072 0.000 0.975 443 R CB -0.295 29.991 30.300 -0.024 0.000 0.866 443 R HN 0.543 nan 8.270 nan 0.000 0.446 444 Q N 0.487 120.226 119.800 -0.102 0.000 2.050 444 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 444 Q C 2.267 178.178 176.000 -0.147 0.000 0.980 444 Q CA 1.073 56.820 55.803 -0.093 0.000 0.840 444 Q CB -0.120 28.577 28.738 -0.068 0.000 0.898 444 Q HN 0.300 nan 8.270 nan 0.000 0.424 445 I N 0.567 120.986 120.570 -0.252 0.000 2.127 445 I HA -0.231 3.939 4.170 0.000 0.000 0.241 445 I C 2.565 178.478 176.117 -0.339 0.000 1.075 445 I CA 1.095 62.160 61.300 -0.391 0.000 1.334 445 I CB -1.512 36.069 38.000 -0.698 0.000 1.040 445 I HN -0.011 nan 8.210 nan 0.000 0.405 446 V N 1.203 120.957 119.914 -0.266 0.000 2.332 446 V HA -0.279 3.841 4.120 0.000 0.000 0.248 446 V C 2.751 178.785 176.094 -0.099 0.000 1.055 446 V CA 2.466 64.670 62.300 -0.159 0.000 1.038 446 V CB -1.455 30.323 31.823 -0.074 0.000 0.651 446 V HN 0.634 nan 8.190 nan 0.000 0.450 447 T N -1.874 112.634 114.554 -0.076 0.000 2.904 447 T HA -0.205 4.146 4.350 0.000 0.000 0.267 447 T C 1.752 176.422 174.700 -0.050 0.000 1.059 447 T CA 1.629 63.702 62.100 -0.045 0.000 1.137 447 T CB -0.258 68.592 68.868 -0.031 0.000 0.879 447 T HN 0.581 nan 8.240 nan 0.000 0.467 448 E N 0.108 120.270 120.200 -0.064 0.000 2.107 448 E HA -0.205 4.145 4.350 0.000 0.000 0.191 448 E C 2.126 178.703 176.600 -0.038 0.000 0.982 448 E CA 0.935 57.300 56.400 -0.058 0.000 0.809 448 E CB -0.182 29.473 29.700 -0.074 0.000 0.756 448 E HN 0.818 nan 8.360 nan 0.000 0.459 449 H N -0.523 118.475 119.070 -0.120 0.000 2.395 449 H HA -0.033 4.523 4.556 0.000 0.000 0.299 449 H C 1.807 177.136 175.328 0.001 0.000 1.070 449 H CA 1.615 57.637 56.048 -0.042 0.000 1.356 449 H CB -0.024 29.701 29.762 -0.062 0.000 1.401 449 H HN 0.012 nan 8.280 nan 0.000 0.524 450 V N 0.815 120.659 119.914 -0.118 0.000 2.407 450 V HA -0.245 3.875 4.120 0.000 0.000 0.248 450 V C 2.317 178.344 176.094 -0.111 0.000 1.055 450 V CA 2.057 64.289 62.300 -0.114 0.000 1.049 450 V CB -0.477 31.323 31.823 -0.038 0.000 0.662 450 V HN 0.546 nan 8.190 nan 0.000 0.455 451 Q N -0.773 118.971 119.800 -0.094 0.000 2.079 451 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 451 Q C 2.313 178.241 176.000 -0.119 0.000 0.974 451 Q CA 1.604 57.357 55.803 -0.084 0.000 0.840 451 Q CB -0.314 28.385 28.738 -0.065 0.000 0.898 451 Q HN 0.555 nan 8.270 nan 0.000 0.430 452 L N 0.785 121.917 121.223 -0.152 0.000 2.012 452 L HA -0.201 4.139 4.340 0.000 0.000 0.210 452 L C 1.942 178.672 176.870 -0.233 0.000 1.073 452 L CA 1.641 56.362 54.840 -0.198 0.000 0.748 452 L CB -0.649 41.304 42.059 -0.176 0.000 0.891 452 L HN 0.132 nan 8.230 nan 0.000 0.431 453 L N -0.355 120.737 121.223 -0.218 0.000 2.187 453 L HA -0.215 4.125 4.340 0.000 0.000 0.213 453 L C 2.612 179.431 176.870 -0.084 0.000 1.100 453 L CA 1.329 56.096 54.840 -0.121 0.000 0.765 453 L CB -0.815 41.214 42.059 -0.049 0.000 0.904 453 L HN 0.397 nan 8.230 nan 0.000 0.437 454 Q N -0.892 118.855 119.800 -0.088 0.000 1.994 454 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 454 Q C 2.497 178.448 176.000 -0.082 0.000 0.976 454 Q CA 1.419 57.185 55.803 -0.061 0.000 0.828 454 Q CB -0.911 27.797 28.738 -0.051 0.000 0.894 454 Q HN 0.300 nan 8.270 nan 0.000 0.432 455 V N 2.125 121.970 119.914 -0.114 0.000 2.233 455 V HA -0.292 3.828 4.120 0.000 0.000 0.252 455 V C 2.357 178.356 176.094 -0.159 0.000 1.063 455 V CA 1.905 64.124 62.300 -0.135 0.000 1.032 455 V CB -0.733 30.985 31.823 -0.175 0.000 0.645 455 V HN 0.370 nan 8.190 nan 0.000 0.446 456 I N 0.435 120.867 120.570 -0.229 0.000 2.151 456 I HA -0.198 3.972 4.170 0.000 0.000 0.243 456 I C 1.914 177.975 176.117 -0.093 0.000 1.080 456 I CA 1.692 62.846 61.300 -0.243 0.000 1.339 456 I CB -0.737 37.055 38.000 -0.347 0.000 1.039 456 I HN 0.273 nan 8.210 nan 0.000 0.409 457 K N 2.364 122.732 120.400 -0.053 0.000 3.443 457 K HA -0.117 4.204 4.320 0.000 0.000 0.290 457 K C -0.720 175.877 176.600 -0.005 0.000 0.785 457 K CA 0.610 56.897 56.287 -0.001 0.000 1.004 457 K CB -1.025 31.481 32.500 0.010 0.000 1.084 457 K HN 0.202 nan 8.250 nan 0.000 0.366 458 K N -0.496 119.895 120.400 -0.014 0.000 2.956 458 K HA 0.206 4.527 4.320 0.000 0.000 0.239 458 K C -0.898 175.701 176.600 -0.002 0.000 1.253 458 K CA -0.250 56.031 56.287 -0.011 0.000 0.963 458 K CB 1.149 33.633 32.500 -0.027 0.000 1.297 458 K HN 0.150 nan 8.250 nan 0.000 0.566 459 T N -0.847 113.719 114.554 0.020 0.000 2.544 459 T HA 0.021 4.371 4.350 0.000 0.000 0.192 459 T C -0.947 173.770 174.700 0.028 0.000 0.796 459 T CA -0.845 61.274 62.100 0.032 0.000 1.371 459 T CB -0.045 68.863 68.868 0.067 0.000 2.042 459 T HN 0.313 nan 8.240 nan 0.000 0.424 460 E N 3.584 123.804 120.200 0.032 0.000 2.574 460 E HA 0.328 4.678 4.350 0.000 0.000 0.306 460 E C 0.137 176.740 176.600 0.004 0.000 1.166 460 E CA -0.182 56.224 56.400 0.011 0.000 1.263 460 E CB -1.242 28.458 29.700 0.001 0.000 1.078 460 E HN 0.650 nan 8.360 nan 0.000 0.481 467 P HA -0.155 nan 4.420 nan 0.000 0.218 467 P C 1.743 179.001 177.300 -0.071 0.000 1.154 467 P CA 1.462 64.581 63.100 0.032 0.000 0.872 467 P CB -0.027 31.704 31.700 0.052 0.000 0.790 468 L N -2.206 118.975 121.223 -0.070 0.000 2.093 468 L HA -0.141 4.199 4.340 0.000 0.000 0.208 468 L C 2.184 178.943 176.870 -0.186 0.000 1.085 468 L CA 1.647 56.425 54.840 -0.103 0.000 0.755 468 L CB -1.401 40.617 42.059 -0.069 0.000 0.904 468 L HN -0.079 nan 8.230 nan 0.000 0.435 469 L N -0.865 120.225 121.223 -0.222 0.000 1.988 469 L HA -0.240 4.100 4.340 0.000 0.000 0.207 469 L C 2.684 179.350 176.870 -0.339 0.000 1.071 469 L CA 2.003 56.679 54.840 -0.273 0.000 0.744 469 L CB -1.169 40.782 42.059 -0.180 0.000 0.893 469 L HN 0.468 nan 8.230 nan 0.000 0.433 470 Q N -0.486 119.119 119.800 -0.325 0.000 2.173 470 Q HA -0.319 4.021 4.340 0.000 0.000 0.208 470 Q C 1.965 177.895 176.000 -0.117 0.000 0.989 470 Q CA 2.078 57.804 55.803 -0.129 0.000 0.872 470 Q CB -0.482 28.197 28.738 -0.099 0.000 0.909 470 Q HN 0.435 nan 8.270 nan 0.000 0.420 471 E N 1.256 121.348 120.200 -0.180 0.000 2.051 471 E HA -0.093 4.257 4.350 0.000 0.000 0.192 471 E C 1.841 178.287 176.600 -0.256 0.000 0.991 471 E CA 1.412 57.716 56.400 -0.160 0.000 0.799 471 E CB -0.273 29.347 29.700 -0.133 0.000 0.748 471 E HN 0.528 nan 8.360 nan 0.000 0.449 472 I N 0.559 120.846 120.570 -0.471 0.000 2.953 472 I HA -0.211 3.959 4.170 0.000 0.000 0.271 472 I C 0.020 175.700 176.117 -0.730 0.000 1.286 472 I CA 0.651 61.564 61.300 -0.645 0.000 1.449 472 I CB -0.306 37.203 38.000 -0.818 0.000 1.086 472 I HN 0.077 nan 8.210 nan 0.000 0.483 473 Y N 0.000 120.285 120.300 -0.024 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 473 Y CB 0.000 38.456 38.460 -0.008 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758