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 2zk2_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 0.000 176.596 176.600 -0.006 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 0.883 116.578 115.700 -0.009 0.000 2.465 208 S HA -0.039 4.431 4.470 0.000 0.000 0.241 208 S C 1.847 176.442 174.600 -0.008 0.000 1.000 208 S CA 1.361 59.553 58.200 -0.012 0.000 0.964 208 S CB -0.112 63.079 63.200 -0.014 0.000 0.763 208 S HN 0.461 nan 8.310 nan 0.000 0.512 209 A N 0.684 123.501 122.820 -0.004 0.000 1.911 209 A HA 0.093 4.413 4.320 0.000 0.000 0.212 209 A C 1.824 179.411 177.584 0.004 0.000 1.189 209 A CA 1.274 53.311 52.037 0.000 0.000 0.639 209 A CB -0.989 18.012 19.000 0.001 0.000 0.839 209 A HN 0.603 nan 8.150 nan 0.000 0.449 210 D N -0.500 119.901 120.400 0.002 0.000 2.158 210 D HA -0.168 4.472 4.640 0.000 0.000 0.197 210 D C 1.655 177.960 176.300 0.007 0.000 0.995 210 D CA 1.152 55.153 54.000 0.002 0.000 0.846 210 D CB -0.071 40.728 40.800 -0.001 0.000 0.941 210 D HN 0.197 nan 8.370 nan 0.000 0.456 211 L N 0.459 121.684 121.223 0.005 0.000 2.056 211 L HA 0.053 4.393 4.340 0.000 0.000 0.207 211 L C 2.381 179.261 176.870 0.017 0.000 1.078 211 L CA 1.452 56.296 54.840 0.007 0.000 0.749 211 L CB -0.629 41.425 42.059 -0.008 0.000 0.901 211 L HN 0.034 nan 8.230 nan 0.000 0.433 212 R N -1.163 119.343 120.500 0.011 0.000 2.189 212 R HA -0.062 4.278 4.340 0.000 0.000 0.223 212 R C 2.128 178.453 176.300 0.042 0.000 1.092 212 R CA 0.967 57.077 56.100 0.017 0.000 0.989 212 R CB -0.304 29.999 30.300 0.004 0.000 0.876 212 R HN 0.370 nan 8.270 nan 0.000 0.457 213 A N 1.021 123.866 122.820 0.042 0.000 1.898 213 A HA -0.107 4.213 4.320 0.000 0.000 0.214 213 A C 1.996 179.636 177.584 0.094 0.000 1.183 213 A CA 0.667 52.740 52.037 0.061 0.000 0.622 213 A CB -0.330 18.691 19.000 0.034 0.000 0.824 213 A HN 0.208 nan 8.150 nan 0.000 0.444 214 L N 0.049 121.314 121.223 0.070 0.000 2.042 214 L HA -0.089 4.251 4.340 0.000 0.000 0.210 214 L C 2.603 179.566 176.870 0.156 0.000 1.076 214 L CA 2.157 57.053 54.840 0.093 0.000 0.749 214 L CB -0.926 41.169 42.059 0.060 0.000 0.893 214 L HN 0.357 nan 8.230 nan 0.000 0.432 215 A N -0.328 122.563 122.820 0.120 0.000 1.845 215 A HA -0.268 4.052 4.320 0.000 0.000 0.215 215 A C 2.367 180.059 177.584 0.180 0.000 1.195 215 A CA 2.064 54.177 52.037 0.128 0.000 0.616 215 A CB -0.762 18.277 19.000 0.065 0.000 0.832 215 A HN 0.431 nan 8.150 nan 0.000 0.443 216 K N -0.345 120.153 120.400 0.163 0.000 2.044 216 K HA -0.240 4.081 4.320 0.000 0.000 0.210 216 K C 2.035 178.782 176.600 0.246 0.000 1.049 216 K CA 2.237 58.648 56.287 0.206 0.000 0.927 216 K CB -0.688 31.903 32.500 0.150 0.000 0.713 216 K HN 0.705 nan 8.250 nan 0.000 0.443 217 H N 0.254 119.401 119.070 0.130 0.000 2.387 217 H HA -0.073 4.484 4.556 0.001 0.000 0.299 217 H C 1.833 177.248 175.328 0.145 0.000 1.090 217 H CA 1.889 58.003 56.048 0.109 0.000 1.332 217 H CB 0.069 29.872 29.762 0.069 0.000 1.386 217 H HN 0.221 nan 8.280 nan 0.000 0.516 218 L N -0.434 120.934 121.223 0.241 0.000 2.044 218 L HA -0.184 4.156 4.340 0.000 0.000 0.205 218 L C 2.650 179.721 176.870 0.336 0.000 1.075 218 L CA 1.228 56.239 54.840 0.284 0.000 0.747 218 L CB -0.799 41.457 42.059 0.327 0.000 0.903 218 L HN 0.226 nan 8.230 nan 0.000 0.435 219 Y N 1.491 121.884 120.300 0.154 0.000 2.097 219 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 219 Y C 2.345 178.352 175.900 0.179 0.000 1.152 219 Y CA 1.767 59.944 58.100 0.128 0.000 1.136 219 Y CB -0.432 38.065 38.460 0.062 0.000 0.975 219 Y HN 0.203 nan 8.280 nan 0.000 0.498 220 D N -0.770 119.609 120.400 -0.037 0.000 2.158 220 D HA -0.207 4.433 4.640 0.000 0.000 0.197 220 D C 2.446 178.671 176.300 -0.124 0.000 0.995 220 D CA 1.690 55.604 54.000 -0.143 0.000 0.846 220 D CB -0.552 40.226 40.800 -0.036 0.000 0.941 220 D HN 0.398 nan 8.370 nan 0.000 0.456 221 S N -0.859 114.796 115.700 -0.075 0.000 2.387 221 S HA -0.192 4.278 4.470 0.000 0.000 0.226 221 S C 2.056 176.760 174.600 0.174 0.000 1.026 221 S CA 0.612 58.798 58.200 -0.023 0.000 0.972 221 S CB -0.378 62.751 63.200 -0.117 0.000 0.814 221 S HN 0.363 nan 8.310 nan 0.000 0.477 222 Y N 1.541 121.921 120.300 0.132 0.000 2.200 222 Y HA -0.008 4.543 4.550 0.000 0.000 0.290 222 Y C 1.927 177.822 175.900 -0.009 0.000 1.137 222 Y CA 1.495 59.626 58.100 0.051 0.000 1.163 222 Y CB -0.298 38.165 38.460 0.004 0.000 0.988 222 Y HN 0.235 nan 8.280 nan 0.000 0.518 223 I N 0.707 121.264 120.570 -0.022 0.000 2.286 223 I HA -0.231 3.940 4.170 0.000 0.000 0.248 223 I C 2.228 178.253 176.117 -0.154 0.000 1.115 223 I CA 1.418 62.635 61.300 -0.140 0.000 1.392 223 I CB -1.050 36.814 38.000 -0.228 0.000 1.065 223 I HN 0.224 nan 8.210 nan 0.000 0.418 224 K N 1.135 121.449 120.400 -0.143 0.000 2.026 224 K HA -0.075 4.245 4.320 0.000 0.000 0.208 224 K C 2.173 178.644 176.600 -0.216 0.000 1.048 224 K CA 1.661 57.862 56.287 -0.143 0.000 0.929 224 K CB -0.201 32.230 32.500 -0.114 0.000 0.713 224 K HN 0.107 nan 8.250 nan 0.000 0.439 225 S N -0.601 114.898 115.700 -0.336 0.000 2.489 225 S HA 0.097 4.568 4.470 0.000 0.000 0.228 225 S C -0.325 173.741 174.600 -0.890 0.000 0.995 225 S CA 0.357 58.186 58.200 -0.619 0.000 0.934 225 S CB -0.060 62.659 63.200 -0.802 0.000 0.771 225 S HN 0.106 nan 8.310 nan 0.000 0.522 226 F N 0.975 120.741 119.950 -0.305 0.000 2.434 226 F HA 0.415 4.942 4.527 0.000 0.000 0.355 226 F C -1.998 173.659 175.800 -0.239 0.000 1.115 226 F CA -2.613 55.187 58.000 -0.334 0.000 1.010 226 F CB 1.190 39.831 39.000 -0.599 0.000 1.234 226 F HN -0.133 nan 8.300 nan 0.000 0.439 227 P HA -0.167 nan 4.420 nan 0.000 0.213 227 P C 0.216 177.526 177.300 0.016 0.000 1.170 227 P CA 0.909 64.008 63.100 -0.002 0.000 0.898 227 P CB 0.309 32.013 31.700 0.005 0.000 0.787 228 L N 1.167 122.409 121.223 0.030 0.000 2.363 228 L HA 0.204 4.544 4.340 0.000 0.000 0.286 228 L C 0.377 177.262 176.870 0.024 0.000 1.106 228 L CA -0.151 54.709 54.840 0.033 0.000 0.859 228 L CB -0.748 41.334 42.059 0.040 0.000 1.223 228 L HN 0.012 nan 8.230 nan 0.000 0.446 229 T N 0.585 115.169 114.554 0.049 0.000 2.849 229 T HA 0.239 4.589 4.350 0.000 0.000 0.284 229 T C 1.121 175.893 174.700 0.120 0.000 1.004 229 T CA -0.377 61.782 62.100 0.098 0.000 1.021 229 T CB 1.162 70.121 68.868 0.151 0.000 1.013 229 T HN 0.514 nan 8.240 nan 0.000 0.527 230 K N 1.066 121.570 120.400 0.173 0.000 2.063 230 K HA -0.022 4.299 4.320 0.000 0.000 0.208 230 K C 2.294 178.961 176.600 0.113 0.000 1.048 230 K CA 1.842 58.213 56.287 0.141 0.000 0.928 230 K CB -1.118 31.475 32.500 0.155 0.000 0.713 230 K HN 0.734 nan 8.250 nan 0.000 0.442 231 A N 0.972 123.867 122.820 0.124 0.000 1.841 231 A HA -0.159 4.162 4.320 0.000 0.000 0.214 231 A C 2.011 179.642 177.584 0.078 0.000 1.195 231 A CA 1.920 54.014 52.037 0.096 0.000 0.611 231 A CB -0.559 18.506 19.000 0.108 0.000 0.835 231 A HN 0.381 nan 8.150 nan 0.000 0.443 232 K N -0.325 120.124 120.400 0.082 0.000 2.113 232 K HA -0.139 4.182 4.320 0.000 0.000 0.208 232 K C 2.189 178.826 176.600 0.062 0.000 1.047 232 K CA 1.231 57.556 56.287 0.064 0.000 0.928 232 K CB -0.316 32.221 32.500 0.061 0.000 0.716 232 K HN 0.470 nan 8.250 nan 0.000 0.446 233 A N 1.208 124.071 122.820 0.072 0.000 1.968 233 A HA -0.093 4.228 4.320 0.000 0.000 0.217 233 A C 2.003 179.629 177.584 0.069 0.000 1.169 233 A CA 0.948 53.031 52.037 0.076 0.000 0.638 233 A CB -0.124 18.928 19.000 0.087 0.000 0.812 233 A HN 0.079 nan 8.150 nan 0.000 0.446 234 R N -0.273 120.265 120.500 0.063 0.000 2.057 234 R HA 0.028 4.368 4.340 0.000 0.000 0.229 234 R C 2.515 178.833 176.300 0.030 0.000 1.136 234 R CA 1.395 57.524 56.100 0.049 0.000 0.952 234 R CB -1.367 28.961 30.300 0.047 0.000 0.848 234 R HN 0.477 nan 8.270 nan 0.000 0.430 235 A N 1.592 124.431 122.820 0.032 0.000 1.903 235 A HA -0.192 4.129 4.320 0.000 0.000 0.219 235 A C 2.349 179.937 177.584 0.007 0.000 1.191 235 A CA 1.662 53.711 52.037 0.019 0.000 0.638 235 A CB -0.681 18.334 19.000 0.026 0.000 0.823 235 A HN 0.230 nan 8.150 nan 0.000 0.451 236 I N -0.590 119.988 120.570 0.013 0.000 2.113 236 I HA -0.265 3.905 4.170 0.000 0.000 0.238 236 I C 2.409 178.502 176.117 -0.041 0.000 1.070 236 I CA 1.364 62.662 61.300 -0.003 0.000 1.332 236 I CB -0.524 37.489 38.000 0.022 0.000 1.044 236 I HN 0.288 nan 8.210 nan 0.000 0.402 237 L N 0.129 121.337 121.223 -0.024 0.000 2.129 237 L HA -0.279 4.062 4.340 0.000 0.000 0.212 237 L C 2.670 179.485 176.870 -0.091 0.000 1.087 237 L CA 1.962 56.760 54.840 -0.069 0.000 0.757 237 L CB -0.790 41.281 42.059 0.020 0.000 0.896 237 L HN 0.409 nan 8.230 nan 0.000 0.434 238 T N -2.284 112.241 114.554 -0.048 0.000 2.901 238 T HA 0.172 4.522 4.350 0.000 0.000 0.252 238 T C 1.371 176.039 174.700 -0.053 0.000 1.035 238 T CA 1.409 63.483 62.100 -0.044 0.000 1.142 238 T CB 0.420 69.276 68.868 -0.019 0.000 0.869 238 T HN 0.553 nan 8.240 nan 0.000 0.442 239 G N 0.731 109.505 108.800 -0.043 0.000 3.134 239 G HA2 -0.057 3.904 3.960 0.000 0.000 0.195 239 G HA3 -0.057 3.904 3.960 0.000 0.000 0.195 239 G C -0.020 174.867 174.900 -0.022 0.000 1.054 239 G CA -0.291 44.785 45.100 -0.041 0.000 0.828 239 G HN 0.503 nan 8.290 nan 0.000 0.462 240 K N 1.565 121.957 120.400 -0.014 0.000 2.542 240 K HA 0.223 4.543 4.320 0.000 0.000 0.276 240 K C 1.882 178.482 176.600 0.001 0.000 0.963 240 K CA 1.210 57.493 56.287 -0.005 0.000 0.975 240 K CB 0.298 32.797 32.500 -0.001 0.000 0.901 240 K HN 1.114 nan 8.250 nan 0.000 0.506 241 T N -1.892 112.664 114.554 0.003 0.000 9.309 241 T HA -0.326 4.025 4.350 0.000 0.000 0.417 241 T C 1.404 176.110 174.700 0.009 0.000 1.454 241 T CA 2.567 64.671 62.100 0.008 0.000 2.462 241 T CB -1.661 67.215 68.868 0.013 0.000 2.976 241 T HN 0.727 nan 8.240 nan 0.000 1.235 242 T N 0.964 115.523 114.554 0.008 0.000 2.746 242 T HA -0.060 4.290 4.350 0.000 0.000 0.267 242 T C 1.322 176.027 174.700 0.009 0.000 1.039 242 T CA 1.765 63.872 62.100 0.011 0.000 1.142 242 T CB -0.661 68.213 68.868 0.010 0.000 0.866 242 T HN 0.840 nan 8.240 nan 0.000 0.444 243 D N 1.288 121.691 120.400 0.004 0.000 2.304 243 D HA -0.209 4.431 4.640 0.000 0.000 0.162 243 D C 0.047 176.350 176.300 0.005 0.000 1.458 243 D CA 1.642 55.644 54.000 0.003 0.000 1.334 243 D CB -1.035 39.769 40.800 0.006 0.000 1.250 243 D HN 0.628 nan 8.370 nan 0.000 0.458 244 K N 1.445 121.851 120.400 0.010 0.000 2.459 244 K HA 0.566 4.886 4.320 0.000 0.000 0.218 244 K C -0.269 176.343 176.600 0.019 0.000 1.067 244 K CA -0.616 55.681 56.287 0.017 0.000 1.045 244 K CB 1.296 33.809 32.500 0.023 0.000 1.623 244 K HN -0.098 nan 8.250 nan 0.000 0.509 245 S N 3.227 118.932 115.700 0.008 0.000 2.561 245 S HA 0.024 4.494 4.470 0.000 0.000 0.294 245 S C -1.826 172.791 174.600 0.029 0.000 1.294 245 S CA -0.601 57.598 58.200 -0.001 0.000 1.055 245 S CB -0.295 62.891 63.200 -0.024 0.000 0.819 245 S HN 0.461 nan 8.310 nan 0.000 0.503 246 P HA 0.174 nan 4.420 nan 0.000 0.269 246 P C -0.494 176.875 177.300 0.115 0.000 1.209 246 P CA -0.472 62.678 63.100 0.083 0.000 0.776 246 P CB 0.306 32.053 31.700 0.080 0.000 0.876 247 F N 3.202 123.173 119.950 0.036 0.000 2.467 247 F HA 0.221 4.748 4.527 0.000 0.000 0.362 247 F C -0.360 175.487 175.800 0.078 0.000 1.090 247 F CA -0.316 57.706 58.000 0.038 0.000 1.202 247 F CB 0.388 39.388 39.000 0.001 0.000 1.113 247 F HN -0.025 nan 8.300 nan 0.000 0.541 248 V N 8.212 127.757 119.914 -0.615 0.000 2.498 248 V HA 0.215 4.335 4.120 0.000 0.000 0.279 248 V C 0.339 176.143 176.094 -0.483 0.000 1.048 248 V CA -0.557 61.569 62.300 -0.289 0.000 0.967 248 V CB 1.115 32.910 31.823 -0.046 0.000 0.988 248 V HN 0.560 nan 8.190 nan 0.000 0.473 249 I N 6.370 126.796 120.570 -0.240 0.000 2.337 249 I HA 0.281 4.451 4.170 0.000 0.000 0.285 249 I C 0.161 176.020 176.117 -0.430 0.000 1.041 249 I CA -0.278 60.774 61.300 -0.414 0.000 1.199 249 I CB 0.483 38.296 38.000 -0.312 0.000 1.370 249 I HN 0.845 nan 8.210 nan 0.000 0.470 250 Y N 2.944 122.965 120.300 -0.466 0.000 2.527 250 Y HA 0.435 4.985 4.550 0.000 0.000 0.247 250 Y C -0.169 175.539 175.900 -0.320 0.000 1.138 250 Y CA -0.802 57.112 58.100 -0.311 0.000 1.228 250 Y CB 0.221 38.595 38.460 -0.144 0.000 1.252 250 Y HN 0.522 nan 8.280 nan 0.000 0.531 251 D N -2.281 117.507 120.400 -1.019 0.000 2.738 251 D HA 0.092 4.732 4.640 0.000 0.000 0.308 251 D C 0.639 176.675 176.300 -0.441 0.000 1.311 251 D CA -0.652 53.058 54.000 -0.484 0.000 0.799 251 D CB 0.237 40.916 40.800 -0.201 0.000 1.332 251 D HN -0.146 nan 8.370 nan 0.000 0.441 252 M N 0.374 119.997 119.600 0.038 0.000 2.110 252 M HA -0.148 4.333 4.480 0.000 0.000 0.257 252 M C 1.414 177.685 176.300 -0.047 0.000 1.071 252 M CA 2.091 57.433 55.300 0.070 0.000 1.096 252 M CB -1.822 30.836 32.600 0.098 0.000 1.300 252 M HN 0.541 nan 8.290 nan 0.000 0.411 253 N N 0.051 118.701 118.700 -0.084 0.000 2.205 253 N HA -0.093 4.647 4.740 0.000 0.000 0.186 253 N C 1.737 177.199 175.510 -0.080 0.000 1.015 253 N CA 1.543 54.557 53.050 -0.059 0.000 0.862 253 N CB -0.153 38.313 38.487 -0.035 0.000 0.986 253 N HN 0.263 nan 8.380 nan 0.000 0.429 254 S N 0.258 115.790 115.700 -0.280 0.000 2.356 254 S HA -0.088 4.382 4.470 0.000 0.000 0.223 254 S C 1.725 176.330 174.600 0.009 0.000 1.032 254 S CA 0.639 58.678 58.200 -0.268 0.000 1.005 254 S CB -0.370 62.286 63.200 -0.906 0.000 0.867 254 S HN 0.250 nan 8.310 nan 0.000 0.449 255 L N 1.672 122.808 121.223 -0.146 0.000 1.961 255 L HA 0.015 4.355 4.340 0.000 0.000 0.210 255 L C 2.368 179.285 176.870 0.078 0.000 1.072 255 L CA 2.035 56.874 54.840 -0.001 0.000 0.749 255 L CB -0.789 41.306 42.059 0.060 0.000 0.889 255 L HN 0.314 nan 8.230 nan 0.000 0.432 256 M N -1.292 118.342 119.600 0.056 0.000 2.146 256 M HA -0.324 4.156 4.480 0.000 0.000 0.256 256 M C 2.267 178.579 176.300 0.021 0.000 1.075 256 M CA 2.520 57.849 55.300 0.048 0.000 1.082 256 M CB -0.216 32.402 32.600 0.031 0.000 1.355 256 M HN 0.512 nan 8.290 nan 0.000 0.402 257 M N -1.035 118.576 119.600 0.017 0.000 2.236 257 M HA 0.017 4.497 4.480 0.000 0.000 0.266 257 M C 1.928 178.071 176.300 -0.262 0.000 1.070 257 M CA 1.683 56.949 55.300 -0.055 0.000 1.137 257 M CB -0.402 32.234 32.600 0.060 0.000 1.378 257 M HN 0.401 nan 8.290 nan 0.000 0.426 258 G N 0.239 108.909 108.800 -0.216 0.000 2.446 258 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 258 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 258 G C 1.195 176.031 174.900 -0.107 0.000 1.168 258 G CA 1.047 45.911 45.100 -0.393 0.000 0.771 258 G HN 0.583 nan 8.290 nan 0.000 0.551 259 E N 0.954 121.250 120.200 0.160 0.000 2.187 259 E HA -0.150 4.201 4.350 0.000 0.000 0.199 259 E C 0.005 176.662 176.600 0.095 0.000 1.004 259 E CA 1.242 57.827 56.400 0.307 0.000 0.813 259 E CB -0.125 29.676 29.700 0.167 0.000 0.736 259 E HN 0.639 nan 8.360 nan 0.000 0.468 260 D N -0.576 119.806 120.400 -0.030 0.000 2.479 260 D HA 0.305 4.945 4.640 0.000 0.000 0.247 260 D C 0.201 176.409 176.300 -0.155 0.000 1.119 260 D CA -0.395 53.562 54.000 -0.072 0.000 0.922 260 D CB 1.211 41.972 40.800 -0.064 0.000 1.014 260 D HN -0.030 nan 8.370 nan 0.000 0.510 261 K N 1.071 121.384 120.400 -0.146 0.000 2.998 261 K HA 0.006 4.326 4.320 0.000 0.000 0.300 261 K C 0.432 176.969 176.600 -0.105 0.000 3.036 261 K CA 0.337 56.503 56.287 -0.201 0.000 1.614 261 K CB -1.037 31.171 32.500 -0.488 0.000 3.244 261 K HN 0.082 nan 8.250 nan 0.000 0.272 262 I N 0.992 121.493 120.570 -0.116 0.000 2.700 262 I HA -0.009 4.161 4.170 0.000 0.000 0.261 262 I C 0.861 177.042 176.117 0.106 0.000 1.219 262 I CA 1.510 62.812 61.300 0.003 0.000 1.463 262 I CB -0.764 37.211 38.000 -0.042 0.000 1.092 262 I HN 0.605 nan 8.210 nan 0.000 0.452 263 K N 2.189 122.643 120.400 0.090 0.000 3.034 263 K HA -0.237 4.083 4.320 0.000 0.000 0.255 263 K C 0.588 177.285 176.600 0.162 0.000 0.903 263 K CA 0.706 57.048 56.287 0.092 0.000 0.667 263 K CB -1.142 31.356 32.500 -0.003 0.000 1.335 263 K HN 0.709 nan 8.250 nan 0.000 0.479 264 F N -0.217 119.723 119.950 -0.017 0.000 2.699 264 F HA 0.129 4.657 4.527 0.000 0.000 0.299 264 F C 0.305 176.127 175.800 0.035 0.000 1.316 264 F CA -0.256 57.782 58.000 0.063 0.000 1.452 264 F CB -0.496 38.533 39.000 0.050 0.000 1.098 264 F HN -0.124 nan 8.300 nan 0.000 0.543 265 K N 1.665 121.924 120.400 -0.235 0.000 2.095 265 K HA 0.092 4.412 4.320 0.000 0.000 0.258 265 K C 0.494 176.826 176.600 -0.447 0.000 1.120 265 K CA 0.219 56.266 56.287 -0.401 0.000 1.026 265 K CB -0.521 31.819 32.500 -0.267 0.000 1.256 265 K HN 0.508 nan 8.250 nan 0.000 0.360 266 H N 2.068 120.831 119.070 -0.511 0.000 2.258 266 H HA 0.030 4.586 4.556 0.000 0.000 0.185 266 H C 1.713 176.650 175.328 -0.652 0.000 0.986 266 H CA 0.811 56.513 56.048 -0.578 0.000 1.166 266 H CB -0.144 29.051 29.762 -0.946 0.000 1.161 266 H HN 0.406 nan 8.280 nan 0.000 0.420 267 I N 1.575 121.706 120.570 -0.732 0.000 2.181 267 I HA -0.264 3.907 4.170 0.000 0.000 0.247 267 I C 2.336 178.259 176.117 -0.323 0.000 1.081 267 I CA 2.437 63.418 61.300 -0.532 0.000 1.340 267 I CB -1.032 36.693 38.000 -0.459 0.000 1.036 267 I HN 0.248 nan 8.210 nan 0.000 0.417 268 T N -1.479 112.853 114.554 -0.370 0.000 2.781 268 T HA 0.154 4.504 4.350 0.000 0.000 0.252 268 T C -0.184 174.398 174.700 -0.198 0.000 1.039 268 T CA 0.836 62.773 62.100 -0.270 0.000 1.147 268 T CB -1.700 66.979 68.868 -0.315 0.000 0.865 268 T HN 0.179 nan 8.240 nan 0.000 0.423 269 P HA -0.185 nan 4.420 nan 0.000 0.239 269 P C 0.343 177.579 177.300 -0.107 0.000 1.080 269 P CA 1.505 64.512 63.100 -0.154 0.000 1.012 269 P CB -0.877 30.724 31.700 -0.166 0.000 0.725 270 L N -2.086 119.077 121.223 -0.100 0.000 2.490 270 L HA 0.087 4.427 4.340 0.000 0.000 0.274 270 L C 1.193 178.026 176.870 -0.061 0.000 1.201 270 L CA 0.406 55.203 54.840 -0.072 0.000 0.869 270 L CB -0.939 41.073 42.059 -0.079 0.000 1.123 270 L HN 0.030 nan 8.230 nan 0.000 0.484 271 Q N 1.176 120.954 119.800 -0.037 0.000 2.696 271 Q HA 0.034 4.374 4.340 0.000 0.000 0.305 271 Q C -0.041 175.959 176.000 -0.001 0.000 1.153 271 Q CA 0.163 55.955 55.803 -0.019 0.000 0.862 271 Q CB -0.033 28.701 28.738 -0.006 0.000 3.939 271 Q HN 0.718 nan 8.270 nan 0.000 0.458 272 E N 0.710 120.928 120.200 0.030 0.000 2.068 272 E HA -0.309 4.041 4.350 0.000 0.000 0.192 272 E C 0.057 176.712 176.600 0.090 0.000 1.358 272 E CA 1.454 57.899 56.400 0.076 0.000 0.696 272 E CB -1.575 28.212 29.700 0.145 0.000 1.065 272 E HN 0.732 nan 8.360 nan 0.000 0.327 273 Q N -3.701 116.125 119.800 0.043 0.000 1.617 273 Q HA 0.015 4.355 4.340 0.000 0.000 0.139 273 Q C 0.558 176.560 176.000 0.004 0.000 0.662 273 Q CA 0.525 56.351 55.803 0.038 0.000 0.642 273 Q CB -0.612 28.140 28.738 0.023 0.000 1.060 273 Q HN 0.025 nan 8.270 nan 0.000 0.337 274 S N 1.601 117.291 115.700 -0.016 0.000 3.902 274 S HA 0.177 4.647 4.470 0.000 0.000 0.176 274 S C -0.717 173.876 174.600 -0.013 0.000 1.153 274 S CA 0.698 58.882 58.200 -0.027 0.000 0.954 274 S CB -0.814 62.361 63.200 -0.041 0.000 1.530 274 S HN 0.327 nan 8.310 nan 0.000 0.445 275 K N 1.483 121.879 120.400 -0.006 0.000 3.310 275 K HA 0.114 4.435 4.320 0.000 0.000 0.179 275 K C -0.534 176.060 176.600 -0.010 0.000 1.298 275 K CA -0.471 55.813 56.287 -0.005 0.000 0.711 275 K CB -0.436 32.063 32.500 -0.002 0.000 1.083 275 K HN 0.315 nan 8.250 nan 0.000 0.493 276 E N 0.153 120.343 120.200 -0.017 0.000 2.722 276 E HA -0.068 4.282 4.350 0.000 0.000 0.111 276 E C 0.681 177.243 176.600 -0.064 0.000 0.812 276 E CA 0.278 56.653 56.400 -0.043 0.000 1.457 276 E CB -0.606 29.068 29.700 -0.044 0.000 0.924 276 E HN 0.064 nan 8.360 nan 0.000 0.405 277 V N 1.930 121.830 119.914 -0.024 0.000 1.903 277 V HA -0.522 3.598 4.120 0.000 0.000 0.145 277 V C 2.269 178.343 176.094 -0.033 0.000 1.385 277 V CA 4.250 66.551 62.300 0.001 0.000 2.161 277 V CB -1.302 30.537 31.823 0.026 0.000 1.053 277 V HN 0.648 nan 8.190 nan 0.000 0.536 278 A N -1.044 121.684 122.820 -0.152 0.000 1.972 278 A HA -0.082 4.238 4.320 0.000 0.000 0.219 278 A C 1.971 179.405 177.584 -0.249 0.000 1.169 278 A CA 2.241 54.114 52.037 -0.274 0.000 0.635 278 A CB -0.525 18.146 19.000 -0.549 0.000 0.810 278 A HN 0.794 nan 8.150 nan 0.000 0.446 279 I N -2.088 118.364 120.570 -0.197 0.000 3.030 279 I HA -0.014 4.156 4.170 0.000 0.000 0.270 279 I C 2.499 178.688 176.117 0.120 0.000 1.211 279 I CA 0.397 61.717 61.300 0.033 0.000 1.479 279 I CB -0.118 37.890 38.000 0.013 0.000 1.105 279 I HN 0.243 nan 8.210 nan 0.000 0.447 280 R N 0.685 121.215 120.500 0.049 0.000 2.236 280 R HA 0.058 4.398 4.340 0.000 0.000 0.208 280 R C 2.103 178.442 176.300 0.065 0.000 1.036 280 R CA 0.757 56.876 56.100 0.031 0.000 1.001 280 R CB 0.188 30.495 30.300 0.011 0.000 0.896 280 R HN 0.335 nan 8.270 nan 0.000 0.464 281 I N -0.439 120.207 120.570 0.127 0.000 2.296 281 I HA -0.217 3.953 4.170 0.000 0.000 0.242 281 I C 1.974 178.194 176.117 0.172 0.000 1.087 281 I CA 0.678 62.086 61.300 0.180 0.000 1.393 281 I CB -0.317 37.805 38.000 0.203 0.000 1.093 281 I HN 0.105 nan 8.210 nan 0.000 0.421 282 F N 2.206 122.210 119.950 0.090 0.000 2.095 282 F HA -0.294 4.233 4.527 0.000 0.000 0.298 282 F C 2.537 178.337 175.800 0.000 0.000 1.104 282 F CA 1.802 59.808 58.000 0.009 0.000 1.232 282 F CB -0.711 38.272 39.000 -0.029 0.000 0.987 282 F HN 0.056 nan 8.300 nan 0.000 0.475 283 Q N 0.045 119.670 119.800 -0.292 0.000 2.248 283 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 283 Q C 2.472 178.278 176.000 -0.323 0.000 0.984 283 Q CA 1.239 56.795 55.803 -0.412 0.000 0.875 283 Q CB -0.770 27.871 28.738 -0.162 0.000 0.910 283 Q HN 0.660 nan 8.270 nan 0.000 0.433 284 G N 0.653 109.363 108.800 -0.150 0.000 2.404 284 G HA2 -0.313 3.647 3.960 0.000 0.000 0.215 284 G HA3 -0.313 3.647 3.960 0.000 0.000 0.215 284 G C 1.707 176.587 174.900 -0.032 0.000 1.174 284 G CA 0.958 46.032 45.100 -0.043 0.000 0.780 284 G HN 0.598 nan 8.290 nan 0.000 0.537 285 C N 0.162 119.424 119.300 -0.062 0.000 2.425 285 C HA -0.010 4.450 4.460 0.000 0.000 0.277 285 C C 2.572 177.494 174.990 -0.114 0.000 1.280 285 C CA 1.378 60.382 59.018 -0.023 0.000 1.744 285 C CB -1.152 26.631 27.740 0.072 0.000 1.989 285 C HN 0.512 nan 8.230 nan 0.000 0.491 286 Q N -0.178 119.430 119.800 -0.321 0.000 1.948 286 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 286 Q C 2.069 177.900 176.000 -0.282 0.000 0.992 286 Q CA 2.199 57.773 55.803 -0.382 0.000 0.849 286 Q CB -0.637 27.684 28.738 -0.696 0.000 0.918 286 Q HN 0.787 nan 8.270 nan 0.000 0.421 287 F N 1.635 121.304 119.950 -0.469 0.000 2.063 287 F HA -0.343 4.185 4.527 0.000 0.000 0.298 287 F C 2.484 178.210 175.800 -0.123 0.000 1.105 287 F CA 2.180 60.019 58.000 -0.269 0.000 1.215 287 F CB -0.170 38.700 39.000 -0.216 0.000 0.972 287 F HN -0.038 nan 8.300 nan 0.000 0.483 288 R N 0.972 121.574 120.500 0.169 0.000 2.120 288 R HA -0.127 4.213 4.340 0.000 0.000 0.234 288 R C 2.390 178.662 176.300 -0.048 0.000 1.123 288 R CA 1.870 58.023 56.100 0.087 0.000 0.975 288 R CB -1.278 29.091 30.300 0.114 0.000 0.866 288 R HN 0.482 nan 8.270 nan 0.000 0.446 289 S N -1.131 114.525 115.700 -0.074 0.000 2.423 289 S HA -0.049 4.422 4.470 0.000 0.000 0.231 289 S C 1.966 176.490 174.600 -0.128 0.000 1.014 289 S CA 1.048 59.183 58.200 -0.107 0.000 0.965 289 S CB -0.431 62.706 63.200 -0.104 0.000 0.785 289 S HN 0.090 nan 8.310 nan 0.000 0.495 290 V N 2.043 121.874 119.914 -0.138 0.000 2.548 290 V HA -0.088 4.032 4.120 0.000 0.000 0.249 290 V C 2.692 178.683 176.094 -0.172 0.000 1.055 290 V CA 1.849 64.070 62.300 -0.132 0.000 1.065 290 V CB -0.692 31.081 31.823 -0.083 0.000 0.681 290 V HN 0.554 nan 8.190 nan 0.000 0.462 291 E N 0.392 120.465 120.200 -0.213 0.000 2.047 291 E HA -0.160 4.190 4.350 0.000 0.000 0.191 291 E C 2.397 178.944 176.600 -0.089 0.000 0.987 291 E CA 1.232 57.532 56.400 -0.167 0.000 0.799 291 E CB -0.331 29.283 29.700 -0.144 0.000 0.752 291 E HN 0.571 nan 8.360 nan 0.000 0.449 292 A N 1.208 123.989 122.820 -0.065 0.000 1.892 292 A HA -0.195 4.126 4.320 0.000 0.000 0.218 292 A C 2.541 180.115 177.584 -0.016 0.000 1.188 292 A CA 1.486 53.516 52.037 -0.011 0.000 0.631 292 A CB -0.927 18.045 19.000 -0.047 0.000 0.822 292 A HN 0.126 nan 8.150 nan 0.000 0.447 293 V N 0.060 119.928 119.914 -0.076 0.000 2.282 293 V HA -0.323 3.797 4.120 0.000 0.000 0.249 293 V C 2.745 178.806 176.094 -0.055 0.000 1.057 293 V CA 2.253 64.506 62.300 -0.079 0.000 1.032 293 V CB -0.774 30.984 31.823 -0.108 0.000 0.645 293 V HN 0.569 nan 8.190 nan 0.000 0.447 294 Q N -0.367 119.392 119.800 -0.069 0.000 2.170 294 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 294 Q C 2.194 178.145 176.000 -0.082 0.000 0.976 294 Q CA 1.475 57.236 55.803 -0.071 0.000 0.858 294 Q CB -0.285 28.404 28.738 -0.083 0.000 0.907 294 Q HN 0.744 nan 8.270 nan 0.000 0.433 295 E N -0.117 120.038 120.200 -0.076 0.000 2.107 295 E HA -0.091 4.259 4.350 0.000 0.000 0.191 295 E C 1.952 178.463 176.600 -0.149 0.000 0.982 295 E CA 0.446 56.746 56.400 -0.167 0.000 0.809 295 E CB 0.082 29.720 29.700 -0.102 0.000 0.756 295 E HN 0.225 nan 8.360 nan 0.000 0.459 296 I N 1.152 121.763 120.570 0.070 0.000 2.142 296 I HA -0.211 3.960 4.170 0.000 0.000 0.240 296 I C 2.319 178.465 176.117 0.048 0.000 1.078 296 I CA 1.415 62.817 61.300 0.169 0.000 1.343 296 I CB -1.614 36.448 38.000 0.103 0.000 1.046 296 I HN 0.085 nan 8.210 nan 0.000 0.405 297 T N 0.527 115.069 114.554 -0.021 0.000 2.737 297 T HA -0.241 4.109 4.350 0.000 0.000 0.269 297 T C 1.869 176.516 174.700 -0.088 0.000 1.040 297 T CA 1.758 63.825 62.100 -0.056 0.000 1.142 297 T CB -0.201 68.651 68.868 -0.028 0.000 0.861 297 T HN 0.422 nan 8.240 nan 0.000 0.456 298 E N -0.405 119.742 120.200 -0.090 0.000 2.047 298 E HA -0.158 4.192 4.350 0.000 0.000 0.191 298 E C 2.051 178.581 176.600 -0.118 0.000 0.987 298 E CA 0.896 57.231 56.400 -0.108 0.000 0.799 298 E CB -0.212 29.404 29.700 -0.140 0.000 0.752 298 E HN 0.617 nan 8.360 nan 0.000 0.449 299 Y N 1.006 121.161 120.300 -0.242 0.000 2.165 299 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 299 Y C 2.014 177.817 175.900 -0.162 0.000 1.155 299 Y CA 1.641 59.627 58.100 -0.189 0.000 1.164 299 Y CB -0.648 37.746 38.460 -0.110 0.000 0.978 299 Y HN 0.126 nan 8.280 nan 0.000 0.513 300 A N 0.766 123.389 122.820 -0.329 0.000 1.892 300 A HA -0.273 4.047 4.320 0.000 0.000 0.218 300 A C 2.187 179.336 177.584 -0.725 0.000 1.188 300 A CA 2.268 53.881 52.037 -0.707 0.000 0.631 300 A CB -0.705 17.743 19.000 -0.920 0.000 0.822 300 A HN 0.555 nan 8.150 nan 0.000 0.447 301 K N 0.399 120.571 120.400 -0.380 0.000 2.442 301 K HA -0.102 4.218 4.320 0.000 0.000 0.199 301 K C 1.980 178.547 176.600 -0.056 0.000 1.044 301 K CA 1.307 57.557 56.287 -0.061 0.000 0.941 301 K CB -0.185 32.325 32.500 0.018 0.000 0.759 301 K HN 0.678 nan 8.250 nan 0.000 0.472 302 S N 0.416 116.002 115.700 -0.191 0.000 2.524 302 S HA 0.074 4.545 4.470 0.000 0.000 0.216 302 S C 0.764 175.347 174.600 -0.029 0.000 0.987 302 S CA -0.341 57.801 58.200 -0.097 0.000 0.909 302 S CB -0.184 62.895 63.200 -0.201 0.000 0.781 302 S HN 0.100 nan 8.310 nan 0.000 0.521 303 I N 3.476 123.939 120.570 -0.179 0.000 2.494 303 I HA 0.212 4.382 4.170 0.000 0.000 0.289 303 I C -2.431 173.719 176.117 0.055 0.000 1.106 303 I CA -2.157 59.098 61.300 -0.074 0.000 1.369 303 I CB 0.310 38.230 38.000 -0.133 0.000 1.410 303 I HN 0.006 nan 8.210 nan 0.000 0.523 304 P HA -0.059 nan 4.420 nan 0.000 0.255 304 P C 0.877 178.204 177.300 0.044 0.000 1.173 304 P CA 0.992 64.094 63.100 0.004 0.000 0.780 304 P CB 0.359 32.021 31.700 -0.063 0.000 0.758 305 G N 2.990 111.822 108.800 0.053 0.000 2.284 305 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 305 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 305 G C 0.866 175.804 174.900 0.063 0.000 1.009 305 G CA 0.106 45.234 45.100 0.047 0.000 0.625 305 G HN 0.470 nan 8.290 nan 0.000 0.501 306 F N 1.957 121.897 119.950 -0.017 0.000 2.065 306 F HA -0.034 4.493 4.527 0.000 0.000 0.298 306 F C 2.653 178.446 175.800 -0.012 0.000 1.112 306 F CA 2.876 60.868 58.000 -0.014 0.000 1.212 306 F CB -0.396 38.588 39.000 -0.026 0.000 0.975 306 F HN 0.102 nan 8.300 nan 0.000 0.476 307 V N 0.576 120.539 119.914 0.081 0.000 2.759 307 V HA -0.299 3.821 4.120 0.000 0.000 0.256 307 V C 1.566 177.608 176.094 -0.087 0.000 1.080 307 V CA 2.157 64.450 62.300 -0.012 0.000 1.101 307 V CB -1.008 30.866 31.823 0.085 0.000 0.698 307 V HN 0.392 nan 8.190 nan 0.000 0.477 308 N N -0.427 118.232 118.700 -0.068 0.000 2.459 308 N HA 0.061 4.802 4.740 0.000 0.000 0.181 308 N C 0.515 175.968 175.510 -0.096 0.000 1.046 308 N CA 0.233 53.245 53.050 -0.063 0.000 0.904 308 N CB -0.125 38.341 38.487 -0.035 0.000 0.964 308 N HN 0.397 nan 8.380 nan 0.000 0.444 309 L N 0.472 121.597 121.223 -0.163 0.000 2.476 309 L HA 0.065 4.405 4.340 0.000 0.000 0.255 309 L C 0.543 177.318 176.870 -0.158 0.000 1.218 309 L CA -0.474 54.263 54.840 -0.173 0.000 0.819 309 L CB 0.168 42.070 42.059 -0.262 0.000 1.119 309 L HN 0.110 nan 8.230 nan 0.000 0.485 310 D N -0.224 120.105 120.400 -0.120 0.000 2.533 310 D HA -0.006 4.634 4.640 0.000 0.000 0.236 310 D C 1.035 177.268 176.300 -0.112 0.000 1.137 310 D CA 0.143 54.089 54.000 -0.090 0.000 0.867 310 D CB 0.745 41.507 40.800 -0.063 0.000 1.170 310 D HN 0.329 nan 8.370 nan 0.000 0.474 311 L N 3.294 124.466 121.223 -0.084 0.000 2.042 311 L HA -0.196 4.144 4.340 0.000 0.000 0.210 311 L C 1.905 178.742 176.870 -0.055 0.000 1.076 311 L CA 1.210 56.004 54.840 -0.077 0.000 0.749 311 L CB -0.562 41.471 42.059 -0.044 0.000 0.893 311 L HN 0.539 nan 8.230 nan 0.000 0.432 312 N N -0.167 118.513 118.700 -0.035 0.000 2.149 312 N HA -0.188 4.552 4.740 0.000 0.000 0.188 312 N C 1.393 176.900 175.510 -0.005 0.000 1.019 312 N CA 1.371 54.415 53.050 -0.010 0.000 0.857 312 N CB -0.168 38.317 38.487 -0.002 0.000 0.997 312 N HN 0.283 nan 8.380 nan 0.000 0.426 313 D N 0.440 120.819 120.400 -0.035 0.000 2.117 313 D HA -0.098 4.542 4.640 0.000 0.000 0.198 313 D C 1.855 178.129 176.300 -0.043 0.000 0.982 313 D CA 0.801 54.782 54.000 -0.030 0.000 0.828 313 D CB -0.261 40.504 40.800 -0.058 0.000 0.967 313 D HN 0.344 nan 8.370 nan 0.000 0.464 314 Q N 0.146 119.858 119.800 -0.148 0.000 2.077 314 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 314 Q C 2.310 178.367 176.000 0.096 0.000 0.989 314 Q CA 1.067 56.751 55.803 -0.199 0.000 0.853 314 Q CB -0.074 28.468 28.738 -0.327 0.000 0.907 314 Q HN 0.165 nan 8.270 nan 0.000 0.418 315 V N 0.339 120.288 119.914 0.058 0.000 2.295 315 V HA -0.263 3.857 4.120 0.000 0.000 0.246 315 V C 2.209 178.367 176.094 0.107 0.000 1.049 315 V CA 2.197 64.546 62.300 0.082 0.000 1.024 315 V CB -0.807 31.044 31.823 0.045 0.000 0.648 315 V HN 0.443 nan 8.190 nan 0.000 0.447 316 T N 0.443 115.069 114.554 0.119 0.000 2.746 316 T HA -0.136 4.214 4.350 0.000 0.000 0.267 316 T C 1.869 176.736 174.700 0.278 0.000 1.039 316 T CA 1.523 63.749 62.100 0.209 0.000 1.142 316 T CB -0.293 68.686 68.868 0.186 0.000 0.866 316 T HN 0.294 nan 8.240 nan 0.000 0.444 317 L N 0.083 121.433 121.223 0.213 0.000 2.046 317 L HA -0.070 4.271 4.340 0.000 0.000 0.208 317 L C 2.355 179.360 176.870 0.226 0.000 1.077 317 L CA 0.762 55.743 54.840 0.235 0.000 0.747 317 L CB -0.509 41.712 42.059 0.271 0.000 0.896 317 L HN 0.217 nan 8.230 nan 0.000 0.432 318 L N -0.241 121.109 121.223 0.212 0.000 2.093 318 L HA -0.163 4.177 4.340 0.000 0.000 0.208 318 L C 2.507 179.414 176.870 0.062 0.000 1.085 318 L CA 1.624 56.542 54.840 0.129 0.000 0.755 318 L CB -0.758 41.380 42.059 0.131 0.000 0.904 318 L HN 0.128 nan 8.230 nan 0.000 0.435 319 K N -1.436 118.986 120.400 0.037 0.000 2.026 319 K HA -0.179 4.141 4.320 0.000 0.000 0.208 319 K C 2.082 178.601 176.600 -0.135 0.000 1.048 319 K CA 1.691 57.919 56.287 -0.099 0.000 0.929 319 K CB -0.198 32.165 32.500 -0.229 0.000 0.713 319 K HN 0.252 nan 8.250 nan 0.000 0.439 320 Y N -0.939 119.416 120.300 0.092 0.000 2.519 320 Y HA 0.022 4.572 4.550 0.000 0.000 0.287 320 Y C 2.169 178.122 175.900 0.089 0.000 1.128 320 Y CA 0.739 58.896 58.100 0.094 0.000 1.282 320 Y CB 0.092 38.586 38.460 0.057 0.000 1.027 320 Y HN 0.139 nan 8.280 nan 0.000 0.551 321 G N -0.503 108.405 108.800 0.180 0.000 2.662 321 G HA2 -0.069 3.891 3.960 0.000 0.000 0.212 321 G HA3 -0.069 3.891 3.960 0.000 0.000 0.212 321 G C 1.621 176.534 174.900 0.023 0.000 1.141 321 G CA 0.777 45.936 45.100 0.098 0.000 0.797 321 G HN 0.315 nan 8.290 nan 0.000 0.531 322 V N -1.083 118.821 119.914 -0.017 0.000 2.407 322 V HA -0.177 3.943 4.120 0.000 0.000 0.248 322 V C 2.312 178.257 176.094 -0.248 0.000 1.055 322 V CA 2.173 64.389 62.300 -0.140 0.000 1.049 322 V CB -1.241 30.457 31.823 -0.208 0.000 0.662 322 V HN 0.355 nan 8.190 nan 0.000 0.455 323 H N 0.951 119.918 119.070 -0.172 0.000 2.353 323 H HA -0.051 4.505 4.556 0.000 0.000 0.300 323 H C 2.403 177.512 175.328 -0.365 0.000 1.090 323 H CA 2.111 57.976 56.048 -0.306 0.000 1.327 323 H CB -0.205 29.480 29.762 -0.128 0.000 1.383 323 H HN 0.524 nan 8.280 nan 0.000 0.508 324 E N 0.065 120.243 120.200 -0.036 0.000 2.150 324 E HA -0.111 4.239 4.350 0.000 0.000 0.193 324 E C 1.898 178.418 176.600 -0.132 0.000 0.985 324 E CA 0.920 57.286 56.400 -0.057 0.000 0.814 324 E CB 0.036 29.722 29.700 -0.023 0.000 0.752 324 E HN 0.480 nan 8.360 nan 0.000 0.466 325 I N 0.615 121.092 120.570 -0.154 0.000 2.500 325 I HA -0.192 3.978 4.170 0.000 0.000 0.252 325 I C 2.176 178.164 176.117 -0.215 0.000 1.142 325 I CA 0.635 61.842 61.300 -0.156 0.000 1.451 325 I CB -0.036 37.898 38.000 -0.110 0.000 1.093 325 I HN 0.117 nan 8.210 nan 0.000 0.430 326 I N -0.041 120.327 120.570 -0.337 0.000 2.226 326 I HA -0.316 3.855 4.170 0.000 0.000 0.245 326 I C 2.304 178.189 176.117 -0.388 0.000 1.100 326 I CA 1.647 62.695 61.300 -0.420 0.000 1.374 326 I CB -0.310 37.329 38.000 -0.602 0.000 1.057 326 I HN 0.192 nan 8.210 nan 0.000 0.413 327 Y N 0.575 120.793 120.300 -0.136 0.000 2.395 327 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 327 Y C 2.811 178.672 175.900 -0.065 0.000 1.123 327 Y CA 0.845 58.861 58.100 -0.140 0.000 1.227 327 Y CB -1.405 36.888 38.460 -0.279 0.000 1.012 327 Y HN 0.105 nan 8.280 nan 0.000 0.552 328 T N -0.104 114.453 114.554 0.006 0.000 2.777 328 T HA -0.176 4.174 4.350 0.000 0.000 0.266 328 T C 1.915 176.636 174.700 0.035 0.000 1.040 328 T CA 1.523 63.594 62.100 -0.049 0.000 1.141 328 T CB -0.277 68.607 68.868 0.026 0.000 0.868 328 T HN 0.286 nan 8.240 nan 0.000 0.444 329 M N 0.174 119.766 119.600 -0.014 0.000 2.419 329 M HA 0.137 4.617 4.480 0.000 0.000 0.264 329 M C 2.065 178.367 176.300 0.004 0.000 1.082 329 M CA 0.604 55.883 55.300 -0.035 0.000 1.119 329 M CB -0.268 32.212 32.600 -0.199 0.000 1.398 329 M HN 0.146 nan 8.290 nan 0.000 0.453 330 L N 0.779 122.019 121.223 0.027 0.000 2.141 330 L HA 0.006 4.347 4.340 0.000 0.000 0.209 330 L C 2.533 179.446 176.870 0.071 0.000 1.094 330 L CA 1.616 56.485 54.840 0.048 0.000 0.763 330 L CB -0.622 41.498 42.059 0.103 0.000 0.908 330 L HN 0.189 nan 8.230 nan 0.000 0.437 331 A N -1.579 121.316 122.820 0.125 0.000 1.933 331 A HA -0.188 4.133 4.320 0.000 0.000 0.218 331 A C 2.396 180.071 177.584 0.150 0.000 1.175 331 A CA 1.870 53.997 52.037 0.149 0.000 0.628 331 A CB -0.867 18.263 19.000 0.217 0.000 0.814 331 A HN 0.479 nan 8.150 nan 0.000 0.444 332 S N -0.782 115.008 115.700 0.151 0.000 2.419 332 S HA -0.058 4.412 4.470 0.000 0.000 0.233 332 S C 1.108 175.773 174.600 0.108 0.000 1.016 332 S CA 1.142 59.422 58.200 0.132 0.000 0.974 332 S CB -0.168 63.105 63.200 0.123 0.000 0.786 332 S HN 0.361 nan 8.310 nan 0.000 0.492 333 L N 0.114 121.395 121.223 0.096 0.000 2.667 333 L HA 0.431 4.771 4.340 0.000 0.000 0.232 333 L C 0.192 177.144 176.870 0.137 0.000 1.138 333 L CA 0.541 55.445 54.840 0.107 0.000 0.921 333 L CB -0.475 41.632 42.059 0.081 0.000 1.180 333 L HN 0.231 nan 8.230 nan 0.000 0.487 334 M N -0.491 119.184 119.600 0.126 0.000 2.777 334 M HA 0.419 4.900 4.480 0.000 0.000 0.307 334 M C -0.422 176.008 176.300 0.217 0.000 1.228 334 M CA -0.372 55.024 55.300 0.160 0.000 0.871 334 M CB 2.397 35.016 32.600 0.032 0.000 1.721 334 M HN 0.199 nan 8.290 nan 0.000 0.487 335 N N -0.848 118.037 118.700 0.307 0.000 2.825 335 N HA 0.310 5.050 4.740 0.000 0.000 0.253 335 N C -0.440 175.253 175.510 0.306 0.000 1.426 335 N CA -0.924 52.282 53.050 0.259 0.000 0.851 335 N CB 1.617 40.244 38.487 0.234 0.000 1.470 335 N HN 0.720 nan 8.380 nan 0.000 0.517 336 K N -0.714 119.805 120.400 0.199 0.000 2.362 336 K HA -0.144 4.176 4.320 0.000 0.000 0.202 336 K C -0.146 176.488 176.600 0.057 0.000 1.045 336 K CA 1.698 58.069 56.287 0.140 0.000 0.936 336 K CB -0.188 32.358 32.500 0.077 0.000 0.747 336 K HN 0.474 nan 8.250 nan 0.000 0.467 337 D N 0.135 120.612 120.400 0.127 0.000 2.423 337 D HA 0.145 4.785 4.640 0.000 0.000 0.208 337 D C 0.766 177.105 176.300 0.066 0.000 1.068 337 D CA 0.654 54.702 54.000 0.081 0.000 0.860 337 D CB 1.165 42.069 40.800 0.174 0.000 0.992 337 D HN 0.410 nan 8.370 nan 0.000 0.504 338 G N 0.228 109.153 108.800 0.210 0.000 2.349 338 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 338 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 338 G C -2.118 172.797 174.900 0.025 0.000 1.380 338 G CA -0.457 44.561 45.100 -0.137 0.000 0.811 338 G HN 0.014 nan 8.290 nan 0.000 0.519 339 V N -0.156 119.593 119.914 -0.275 0.000 2.769 339 V HA 0.787 4.907 4.120 0.000 0.000 0.312 339 V C -0.842 175.211 176.094 -0.069 0.000 1.061 339 V CA -0.962 61.296 62.300 -0.070 0.000 0.931 339 V CB 1.590 33.380 31.823 -0.055 0.000 1.010 339 V HN 0.757 nan 8.190 nan 0.000 0.433 340 L N 6.769 128.080 121.223 0.148 0.000 2.319 340 L HA 0.555 4.895 4.340 0.000 0.000 0.280 340 L C -0.034 176.897 176.870 0.101 0.000 1.099 340 L CA 0.508 55.470 54.840 0.204 0.000 0.828 340 L CB 0.947 43.126 42.059 0.199 0.000 1.150 340 L HN 0.732 nan 8.230 nan 0.000 0.442 341 I N 0.297 120.918 120.570 0.085 0.000 3.067 341 I HA 0.713 4.884 4.170 0.000 0.000 0.312 341 I C 0.314 176.460 176.117 0.049 0.000 1.073 341 I CA -0.859 60.469 61.300 0.048 0.000 1.016 341 I CB 1.846 39.842 38.000 -0.006 0.000 1.227 341 I HN 0.638 nan 8.210 nan 0.000 0.456 342 S N 0.738 116.479 115.700 0.069 0.000 3.310 342 S HA -0.241 4.229 4.470 0.000 0.000 0.381 342 S C 0.393 175.043 174.600 0.083 0.000 0.908 342 S CA 1.128 59.386 58.200 0.097 0.000 1.333 342 S CB -2.232 61.038 63.200 0.117 0.000 0.931 342 S HN 1.132 nan 8.310 nan 0.000 0.570 343 E N -0.465 119.779 120.200 0.074 0.000 3.065 343 E HA -0.273 4.077 4.350 0.000 0.000 0.277 343 E C 1.120 177.761 176.600 0.068 0.000 1.008 343 E CA 1.311 57.751 56.400 0.066 0.000 0.864 343 E CB -1.982 27.757 29.700 0.066 0.000 1.439 343 E HN 2.309 nan 8.360 nan 0.000 0.445 344 G N -0.436 108.411 108.800 0.078 0.000 2.175 344 G HA2 -0.390 3.571 3.960 0.000 0.000 0.244 344 G HA3 -0.390 3.571 3.960 0.000 0.000 0.244 344 G C 0.645 175.599 174.900 0.089 0.000 0.982 344 G CA 0.530 45.683 45.100 0.088 0.000 0.641 344 G HN 0.354 nan 8.290 nan 0.000 0.527 345 Q N -0.093 119.757 119.800 0.083 0.000 2.119 345 Q HA 0.227 4.567 4.340 0.000 0.000 0.201 345 Q C 1.927 177.995 176.000 0.112 0.000 0.972 345 Q CA 1.251 57.105 55.803 0.085 0.000 0.847 345 Q CB 0.027 28.809 28.738 0.073 0.000 0.903 345 Q HN 0.648 nan 8.270 nan 0.000 0.433 346 G N -0.805 108.058 108.800 0.105 0.000 2.753 346 G HA2 0.494 4.454 3.960 0.000 0.000 0.285 346 G HA3 0.494 4.454 3.960 0.000 0.000 0.285 346 G C -1.491 173.545 174.900 0.226 0.000 1.344 346 G CA -0.471 44.714 45.100 0.141 0.000 1.050 346 G HN 0.165 nan 8.290 nan 0.000 0.532 347 F N 0.022 119.978 119.950 0.009 0.000 3.482 347 F HA 0.408 4.935 4.527 0.000 0.000 0.383 347 F C -0.572 175.239 175.800 0.019 0.000 1.242 347 F CA -0.810 57.205 58.000 0.025 0.000 1.339 347 F CB 1.237 40.248 39.000 0.017 0.000 1.855 347 F HN 0.418 nan 8.300 nan 0.000 0.731 348 M N 5.436 124.883 119.600 -0.255 0.000 2.120 348 M HA 0.249 4.729 4.480 0.000 0.000 0.354 348 M C 0.426 176.536 176.300 -0.318 0.000 1.287 348 M CA 0.078 55.272 55.300 -0.177 0.000 1.103 348 M CB 1.045 33.645 32.600 0.001 0.000 1.623 348 M HN 0.736 nan 8.290 nan 0.000 0.471 349 T N 2.735 117.180 114.554 -0.183 0.000 2.855 349 T HA 0.018 4.369 4.350 0.000 0.000 0.322 349 T C 1.123 175.793 174.700 -0.050 0.000 1.088 349 T CA 0.337 62.362 62.100 -0.124 0.000 1.104 349 T CB 0.641 69.555 68.868 0.076 0.000 0.996 349 T HN 0.917 nan 8.240 nan 0.000 0.549 350 R N 1.209 121.597 120.500 -0.186 0.000 2.090 350 R HA -0.024 4.316 4.340 0.000 0.000 0.228 350 R C 2.149 178.330 176.300 -0.197 0.000 1.110 350 R CA 1.072 56.906 56.100 -0.445 0.000 0.973 350 R CB -0.040 29.744 30.300 -0.861 0.000 0.869 350 R HN 0.664 nan 8.270 nan 0.000 0.440 351 E N 0.182 120.341 120.200 -0.069 0.000 2.077 351 E HA -0.217 4.133 4.350 0.000 0.000 0.193 351 E C 1.682 178.332 176.600 0.083 0.000 0.989 351 E CA 1.030 57.433 56.400 0.005 0.000 0.800 351 E CB -0.359 29.367 29.700 0.043 0.000 0.746 351 E HN 0.291 nan 8.360 nan 0.000 0.452 352 F N 1.775 121.718 119.950 -0.011 0.000 2.120 352 F HA -0.197 4.330 4.527 0.000 0.000 0.300 352 F C 2.162 177.980 175.800 0.030 0.000 1.095 352 F CA 1.213 59.220 58.000 0.011 0.000 1.249 352 F CB -0.313 38.692 39.000 0.008 0.000 0.995 352 F HN -0.076 nan 8.300 nan 0.000 0.480 353 L N -0.123 121.136 121.223 0.060 0.000 2.083 353 L HA -0.230 4.111 4.340 0.000 0.000 0.209 353 L C 2.411 179.275 176.870 -0.010 0.000 1.083 353 L CA 1.504 56.358 54.840 0.023 0.000 0.752 353 L CB -0.720 41.467 42.059 0.212 0.000 0.899 353 L HN 0.087 nan 8.230 nan 0.000 0.433 354 K N -0.251 120.143 120.400 -0.009 0.000 2.103 354 K HA -0.104 4.216 4.320 0.000 0.000 0.204 354 K C 2.336 178.913 176.600 -0.037 0.000 1.052 354 K CA 1.375 57.662 56.287 -0.000 0.000 0.945 354 K CB -0.168 32.328 32.500 -0.007 0.000 0.722 354 K HN 0.243 nan 8.250 nan 0.000 0.443 355 S N 1.243 116.893 115.700 -0.084 0.000 2.440 355 S HA -0.108 4.362 4.470 0.000 0.000 0.238 355 S C 0.880 175.385 174.600 -0.157 0.000 1.010 355 S CA 0.395 58.530 58.200 -0.108 0.000 0.972 355 S CB -0.526 62.605 63.200 -0.115 0.000 0.774 355 S HN 0.122 nan 8.310 nan 0.000 0.501 356 L N 3.140 124.246 121.223 -0.196 0.000 2.456 356 L HA 0.242 4.583 4.340 0.000 0.000 0.272 356 L C 1.396 178.243 176.870 -0.037 0.000 1.189 356 L CA -0.620 54.126 54.840 -0.157 0.000 0.846 356 L CB 0.279 42.278 42.059 -0.100 0.000 1.111 356 L HN 0.421 nan 8.230 nan 0.000 0.475 357 R N 2.760 123.233 120.500 -0.045 0.000 2.527 357 R HA 0.362 4.702 4.340 0.000 0.000 0.236 357 R C 0.283 176.654 176.300 0.118 0.000 1.257 357 R CA -0.609 55.496 56.100 0.009 0.000 1.088 357 R CB 0.284 30.563 30.300 -0.034 0.000 1.396 357 R HN 0.475 nan 8.270 nan 0.000 0.571 358 K N -1.409 119.057 120.400 0.109 0.000 2.020 358 K HA -0.211 4.109 4.320 0.000 0.000 0.142 358 K C -1.422 175.304 176.600 0.210 0.000 1.458 358 K CA 1.628 58.023 56.287 0.181 0.000 0.544 358 K CB -2.401 30.263 32.500 0.273 0.000 0.566 358 K HN 0.581 nan 8.250 nan 0.000 0.927 359 P HA 0.079 nan 4.420 nan 0.000 0.235 359 P C 1.393 178.777 177.300 0.139 0.000 1.177 359 P CA 0.919 64.074 63.100 0.092 0.000 0.785 359 P CB -0.039 31.647 31.700 -0.024 0.000 0.885 360 F N 0.735 120.714 119.950 0.050 0.000 2.043 360 F HA -0.155 4.372 4.527 0.000 0.000 0.297 360 F C 2.495 178.350 175.800 0.093 0.000 1.121 360 F CA 1.663 59.666 58.000 0.004 0.000 1.199 360 F CB -1.779 37.158 39.000 -0.104 0.000 0.968 360 F HN -0.047 nan 8.300 nan 0.000 0.478 361 G N -0.890 108.049 108.800 0.232 0.000 2.687 361 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 361 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 361 G C 0.762 175.748 174.900 0.143 0.000 1.146 361 G CA 0.940 46.122 45.100 0.137 0.000 0.787 361 G HN 0.314 nan 8.290 nan 0.000 0.532 362 D N -0.766 119.742 120.400 0.180 0.000 2.423 362 D HA 0.080 4.720 4.640 0.000 0.000 0.212 362 D C 1.692 178.068 176.300 0.127 0.000 1.060 362 D CA -0.351 53.718 54.000 0.117 0.000 0.872 362 D CB -0.063 40.764 40.800 0.045 0.000 1.012 362 D HN 0.225 nan 8.370 nan 0.000 0.503 363 F N 1.337 121.283 119.950 -0.007 0.000 2.025 363 F HA -0.182 4.345 4.527 0.000 0.000 0.297 363 F C 2.406 178.248 175.800 0.070 0.000 1.132 363 F CA 1.254 59.264 58.000 0.016 0.000 1.191 363 F CB -0.285 38.729 39.000 0.024 0.000 0.963 363 F HN -0.110 nan 8.300 nan 0.000 0.481 364 M N -0.684 119.116 119.600 0.333 0.000 2.254 364 M HA -0.133 4.347 4.480 0.000 0.000 0.265 364 M C 2.084 178.579 176.300 0.326 0.000 1.066 364 M CA 1.135 56.596 55.300 0.268 0.000 1.123 364 M CB -1.259 31.556 32.600 0.357 0.000 1.388 364 M HN 0.080 nan 8.290 nan 0.000 0.425 365 E N 0.864 121.260 120.200 0.327 0.000 2.086 365 E HA -0.175 4.175 4.350 0.000 0.000 0.200 365 E C -0.861 175.876 176.600 0.229 0.000 1.012 365 E CA 1.995 58.579 56.400 0.306 0.000 0.812 365 E CB -1.403 28.387 29.700 0.150 0.000 0.743 365 E HN 0.239 nan 8.360 nan 0.000 0.453 366 P HA -0.156 nan 4.420 nan 0.000 0.219 366 P C 0.742 178.066 177.300 0.039 0.000 1.146 366 P CA 1.719 64.841 63.100 0.036 0.000 0.808 366 P CB 0.015 31.679 31.700 -0.060 0.000 0.779 367 K N -1.584 118.813 120.400 -0.005 0.000 2.116 367 K HA 0.014 4.335 4.320 0.000 0.000 0.203 367 K C 1.979 178.620 176.600 0.068 0.000 1.052 367 K CA 1.091 57.355 56.287 -0.037 0.000 0.952 367 K CB -1.095 31.292 32.500 -0.188 0.000 0.729 367 K HN 0.191 nan 8.250 nan 0.000 0.446 368 F N 2.412 122.418 119.950 0.093 0.000 2.134 368 F HA -0.123 4.404 4.527 0.000 0.000 0.299 368 F C 2.559 178.406 175.800 0.077 0.000 1.097 368 F CA 1.329 59.379 58.000 0.084 0.000 1.264 368 F CB -0.333 38.704 39.000 0.062 0.000 1.001 368 F HN 0.157 nan 8.300 nan 0.000 0.479 369 E N -0.710 119.653 120.200 0.272 0.000 2.110 369 E HA -0.243 4.107 4.350 0.000 0.000 0.193 369 E C 2.099 178.796 176.600 0.161 0.000 0.988 369 E CA 1.159 57.664 56.400 0.176 0.000 0.804 369 E CB -0.263 29.521 29.700 0.139 0.000 0.745 369 E HN 0.395 nan 8.360 nan 0.000 0.458 370 F N 0.827 120.805 119.950 0.046 0.000 2.163 370 F HA -0.015 4.512 4.527 0.000 0.000 0.297 370 F C 1.970 177.823 175.800 0.088 0.000 1.094 370 F CA 1.324 59.346 58.000 0.035 0.000 1.290 370 F CB -0.527 38.451 39.000 -0.036 0.000 1.017 370 F HN -0.005 nan 8.300 nan 0.000 0.483 371 A N 0.436 123.225 122.820 -0.050 0.000 1.865 371 A HA -0.170 4.150 4.320 0.000 0.000 0.217 371 A C 2.312 179.859 177.584 -0.062 0.000 1.191 371 A CA 2.371 54.358 52.037 -0.083 0.000 0.623 371 A CB -1.506 17.531 19.000 0.062 0.000 0.826 371 A HN 0.292 nan 8.150 nan 0.000 0.444 372 V N 0.319 120.243 119.914 0.017 0.000 2.282 372 V HA -0.344 3.777 4.120 0.000 0.000 0.249 372 V C 2.487 178.552 176.094 -0.047 0.000 1.057 372 V CA 2.545 64.856 62.300 0.018 0.000 1.032 372 V CB -0.788 31.069 31.823 0.057 0.000 0.645 372 V HN 0.573 nan 8.190 nan 0.000 0.447 373 K N -0.965 119.383 120.400 -0.086 0.000 2.025 373 K HA -0.143 4.177 4.320 0.000 0.000 0.207 373 K C 2.144 178.648 176.600 -0.160 0.000 1.049 373 K CA 1.671 57.895 56.287 -0.106 0.000 0.933 373 K CB -0.378 32.077 32.500 -0.075 0.000 0.714 373 K HN 0.393 nan 8.250 nan 0.000 0.438 374 F N 3.204 122.855 119.950 -0.499 0.000 2.075 374 F HA -0.195 4.332 4.527 0.000 0.000 0.297 374 F C 1.784 177.417 175.800 -0.277 0.000 1.113 374 F CA 1.500 59.208 58.000 -0.486 0.000 1.218 374 F CB -0.335 38.195 39.000 -0.783 0.000 0.984 374 F HN 0.029 nan 8.300 nan 0.000 0.472 375 N N 0.726 119.336 118.700 -0.150 0.000 2.348 375 N HA -0.147 4.593 4.740 0.000 0.000 0.185 375 N C 1.929 177.319 175.510 -0.200 0.000 1.019 375 N CA 1.123 54.074 53.050 -0.164 0.000 0.880 375 N CB -0.744 37.726 38.487 -0.028 0.000 0.965 375 N HN 0.409 nan 8.380 nan 0.000 0.437 376 A N 0.991 123.703 122.820 -0.180 0.000 2.024 376 A HA -0.081 4.239 4.320 0.000 0.000 0.220 376 A C 2.212 179.668 177.584 -0.213 0.000 1.164 376 A CA 0.826 52.770 52.037 -0.155 0.000 0.643 376 A CB -0.628 18.299 19.000 -0.121 0.000 0.806 376 A HN 0.259 nan 8.150 nan 0.000 0.451 377 L N -1.017 120.012 121.223 -0.323 0.000 2.362 377 L HA -0.094 4.246 4.340 0.000 0.000 0.219 377 L C 0.353 176.997 176.870 -0.377 0.000 1.134 377 L CA 0.821 55.434 54.840 -0.379 0.000 0.807 377 L CB -0.640 41.096 42.059 -0.539 0.000 0.927 377 L HN 0.507 nan 8.230 nan 0.000 0.447 378 E N 0.338 120.351 120.200 -0.312 0.000 2.389 378 E HA -0.220 4.130 4.350 0.000 0.000 0.243 378 E C -0.200 176.262 176.600 -0.231 0.000 1.154 378 E CA 0.019 56.285 56.400 -0.223 0.000 0.723 378 E CB -1.977 27.626 29.700 -0.161 0.000 1.261 378 E HN 0.467 nan 8.360 nan 0.000 0.390 379 L N 1.134 122.183 121.223 -0.289 0.000 2.452 379 L HA 0.205 4.545 4.340 0.000 0.000 0.267 379 L C 0.999 177.844 176.870 -0.043 0.000 1.188 379 L CA 0.015 54.746 54.840 -0.182 0.000 0.821 379 L CB 0.212 42.114 42.059 -0.262 0.000 1.102 379 L HN 0.149 nan 8.230 nan 0.000 0.470 380 D N -1.422 118.996 120.400 0.030 0.000 2.525 380 D HA 0.137 4.777 4.640 0.000 0.000 0.249 380 D C 0.292 176.604 176.300 0.019 0.000 1.072 380 D CA -0.668 53.351 54.000 0.033 0.000 1.067 380 D CB 0.653 41.467 40.800 0.022 0.000 1.282 380 D HN 0.359 nan 8.370 nan 0.000 0.587 381 D N -0.399 120.041 120.400 0.066 0.000 2.158 381 D HA -0.185 4.455 4.640 0.000 0.000 0.197 381 D C 1.623 177.861 176.300 -0.104 0.000 0.995 381 D CA 1.233 55.265 54.000 0.054 0.000 0.846 381 D CB -0.030 41.011 40.800 0.401 0.000 0.941 381 D HN 0.309 nan 8.370 nan 0.000 0.456 382 S N 0.241 115.872 115.700 -0.115 0.000 2.368 382 S HA -0.136 4.334 4.470 0.000 0.000 0.225 382 S C 1.422 175.964 174.600 -0.097 0.000 1.030 382 S CA 1.085 59.143 58.200 -0.237 0.000 0.999 382 S CB 0.020 62.951 63.200 -0.448 0.000 0.844 382 S HN 0.186 nan 8.310 nan 0.000 0.459 383 D N 1.203 121.573 120.400 -0.051 0.000 2.097 383 D HA -0.026 4.615 4.640 0.000 0.000 0.197 383 D C 1.988 178.328 176.300 0.067 0.000 0.984 383 D CA 0.862 54.880 54.000 0.029 0.000 0.826 383 D CB -0.462 40.377 40.800 0.066 0.000 0.973 383 D HN 0.355 nan 8.370 nan 0.000 0.460 384 L N 1.034 122.268 121.223 0.017 0.000 2.083 384 L HA -0.143 4.197 4.340 0.000 0.000 0.209 384 L C 2.618 179.480 176.870 -0.013 0.000 1.083 384 L CA 0.987 55.888 54.840 0.101 0.000 0.752 384 L CB -0.482 41.622 42.059 0.074 0.000 0.899 384 L HN -0.040 nan 8.230 nan 0.000 0.433 385 A N 0.730 123.359 122.820 -0.318 0.000 1.892 385 A HA -0.218 4.102 4.320 0.000 0.000 0.218 385 A C 2.221 179.901 177.584 0.161 0.000 1.188 385 A CA 1.912 53.813 52.037 -0.227 0.000 0.631 385 A CB -0.704 18.187 19.000 -0.182 0.000 0.822 385 A HN 0.389 nan 8.150 nan 0.000 0.447 386 I N -2.098 118.575 120.570 0.171 0.000 2.202 386 I HA -0.190 3.980 4.170 0.000 0.000 0.242 386 I C 2.395 178.669 176.117 0.263 0.000 1.091 386 I CA 1.571 63.006 61.300 0.224 0.000 1.368 386 I CB -0.598 37.514 38.000 0.188 0.000 1.058 386 I HN 0.389 nan 8.210 nan 0.000 0.410 387 F N 2.213 122.246 119.950 0.138 0.000 2.120 387 F HA -0.228 4.299 4.527 0.000 0.000 0.300 387 F C 2.224 178.121 175.800 0.162 0.000 1.095 387 F CA 1.576 59.674 58.000 0.163 0.000 1.249 387 F CB -0.398 38.709 39.000 0.178 0.000 0.995 387 F HN -0.080 nan 8.300 nan 0.000 0.480 388 I N -0.111 120.448 120.570 -0.019 0.000 2.439 388 I HA -0.216 3.955 4.170 0.000 0.000 0.251 388 I C 2.577 178.716 176.117 0.038 0.000 1.139 388 I CA 0.992 62.232 61.300 -0.099 0.000 1.438 388 I CB -0.777 37.235 38.000 0.020 0.000 1.085 388 I HN 0.214 nan 8.210 nan 0.000 0.427 389 A N 0.266 123.198 122.820 0.186 0.000 1.969 389 A HA -0.098 4.222 4.320 0.000 0.000 0.218 389 A C 2.411 180.043 177.584 0.080 0.000 1.169 389 A CA 1.215 53.359 52.037 0.178 0.000 0.635 389 A CB -0.709 18.415 19.000 0.207 0.000 0.810 389 A HN 0.222 nan 8.150 nan 0.000 0.445 390 V N 0.652 120.594 119.914 0.047 0.000 2.295 390 V HA -0.233 3.887 4.120 0.000 0.000 0.246 390 V C 2.421 178.502 176.094 -0.021 0.000 1.049 390 V CA 1.691 64.016 62.300 0.041 0.000 1.024 390 V CB -0.604 31.272 31.823 0.088 0.000 0.648 390 V HN 0.515 nan 8.190 nan 0.000 0.447 391 I N -0.134 120.348 120.570 -0.147 0.000 2.208 391 I HA -0.237 3.933 4.170 0.000 0.000 0.245 391 I C 2.322 178.426 176.117 -0.023 0.000 1.097 391 I CA 1.966 63.185 61.300 -0.136 0.000 1.363 391 I CB -0.955 36.894 38.000 -0.253 0.000 1.051 391 I HN 0.285 nan 8.210 nan 0.000 0.413 392 I N 0.134 120.708 120.570 0.007 0.000 2.252 392 I HA -0.205 3.965 4.170 0.000 0.000 0.245 392 I C 1.247 177.435 176.117 0.119 0.000 1.102 392 I CA 0.742 62.080 61.300 0.064 0.000 1.385 392 I CB -0.164 37.857 38.000 0.034 0.000 1.064 392 I HN 0.063 nan 8.210 nan 0.000 0.414 393 L N 1.835 123.123 121.223 0.108 0.000 2.873 393 L HA 0.161 4.501 4.340 0.000 0.000 0.236 393 L C 0.069 176.989 176.870 0.083 0.000 1.375 393 L CA 0.527 55.441 54.840 0.122 0.000 1.239 393 L CB -1.165 40.967 42.059 0.121 0.000 1.603 393 L HN 0.074 nan 8.230 nan 0.000 0.430 394 S N 0.152 115.895 115.700 0.073 0.000 2.410 394 S HA 0.302 4.772 4.470 0.000 0.000 0.304 394 S C 1.433 176.054 174.600 0.034 0.000 1.095 394 S CA -0.393 57.835 58.200 0.047 0.000 1.089 394 S CB 1.550 64.772 63.200 0.037 0.000 0.968 394 S HN 0.618 nan 8.310 nan 0.000 0.480 395 G N 1.945 110.761 108.800 0.026 0.000 2.625 395 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 395 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 395 G C 0.816 175.710 174.900 -0.011 0.000 1.132 395 G CA 0.250 45.356 45.100 0.011 0.000 0.782 395 G HN 0.802 nan 8.290 nan 0.000 0.538 396 D N -0.077 120.312 120.400 -0.019 0.000 2.358 396 D HA 0.041 4.682 4.640 0.000 0.000 0.224 396 D C 0.249 176.491 176.300 -0.097 0.000 1.123 396 D CA -0.408 53.565 54.000 -0.045 0.000 0.833 396 D CB 0.277 41.057 40.800 -0.033 0.000 0.946 396 D HN -0.051 nan 8.370 nan 0.000 0.505 397 R N 2.397 122.833 120.500 -0.108 0.000 2.438 397 R HA 0.271 4.611 4.340 0.000 0.000 0.287 397 R C -2.115 174.017 176.300 -0.281 0.000 1.077 397 R CA -1.910 54.044 56.100 -0.244 0.000 1.034 397 R CB -0.168 30.048 30.300 -0.140 0.000 0.993 397 R HN 0.202 nan 8.270 nan 0.000 0.459 398 P HA 0.047 nan 4.420 nan 0.000 0.271 398 P C 0.555 177.757 177.300 -0.164 0.000 1.216 398 P CA 0.285 63.217 63.100 -0.281 0.000 0.776 398 P CB 0.726 32.246 31.700 -0.300 0.000 0.881 399 G N 1.466 110.227 108.800 -0.066 0.000 2.217 399 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 399 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 399 G C 0.170 175.070 174.900 -0.000 0.000 0.990 399 G CA -0.150 44.946 45.100 -0.006 0.000 0.627 399 G HN 0.484 nan 8.290 nan 0.000 0.522 400 L N 0.504 121.717 121.223 -0.017 0.000 2.514 400 L HA 0.219 4.559 4.340 0.000 0.000 0.280 400 L C 2.022 178.886 176.870 -0.010 0.000 1.223 400 L CA 0.029 54.864 54.840 -0.008 0.000 0.864 400 L CB 0.464 42.514 42.059 -0.015 0.000 1.118 400 L HN 0.157 nan 8.230 nan 0.000 0.494 401 L N 1.552 122.769 121.223 -0.010 0.000 2.316 401 L HA 0.132 4.472 4.340 0.000 0.000 0.207 401 L C 0.764 177.625 176.870 -0.015 0.000 1.070 401 L CA 0.461 55.294 54.840 -0.012 0.000 0.820 401 L CB 0.010 42.062 42.059 -0.013 0.000 0.992 401 L HN 0.614 nan 8.230 nan 0.000 0.466 402 N N -0.278 118.411 118.700 -0.018 0.000 2.804 402 N HA 0.157 4.897 4.740 0.000 0.000 0.251 402 N C 0.480 175.981 175.510 -0.016 0.000 1.250 402 N CA -0.048 52.991 53.050 -0.018 0.000 0.820 402 N CB 1.363 39.836 38.487 -0.023 0.000 1.156 402 N HN -0.210 nan 8.380 nan 0.000 0.512 403 V N 2.547 122.454 119.914 -0.010 0.000 2.407 403 V HA -0.211 3.910 4.120 0.000 0.000 0.248 403 V C 2.466 178.560 176.094 0.000 0.000 1.055 403 V CA 1.577 63.874 62.300 -0.005 0.000 1.049 403 V CB -0.354 31.466 31.823 -0.005 0.000 0.662 403 V HN 0.590 nan 8.190 nan 0.000 0.455 404 K N 0.358 120.757 120.400 -0.001 0.000 2.044 404 K HA -0.219 4.101 4.320 0.000 0.000 0.210 404 K C -0.170 176.433 176.600 0.005 0.000 1.049 404 K CA 2.220 58.509 56.287 0.003 0.000 0.927 404 K CB -1.073 31.427 32.500 0.001 0.000 0.713 404 K HN 0.427 nan 8.250 nan 0.000 0.443 405 P HA -0.114 nan 4.420 nan 0.000 0.217 405 P C 1.173 178.480 177.300 0.011 0.000 1.150 405 P CA 1.216 64.316 63.100 -0.001 0.000 0.832 405 P CB 0.025 31.715 31.700 -0.016 0.000 0.787 406 I N -0.118 120.458 120.570 0.011 0.000 2.142 406 I HA -0.233 3.937 4.170 0.000 0.000 0.240 406 I C 2.260 178.403 176.117 0.042 0.000 1.078 406 I CA 1.616 62.935 61.300 0.031 0.000 1.343 406 I CB -0.723 37.294 38.000 0.027 0.000 1.046 406 I HN -0.004 nan 8.210 nan 0.000 0.405 407 E N 0.687 120.906 120.200 0.033 0.000 2.110 407 E HA -0.215 4.135 4.350 0.000 0.000 0.193 407 E C 1.645 178.270 176.600 0.041 0.000 0.988 407 E CA 1.140 57.563 56.400 0.038 0.000 0.804 407 E CB -0.135 29.582 29.700 0.029 0.000 0.745 407 E HN 0.496 nan 8.360 nan 0.000 0.458 408 D N 0.840 121.260 120.400 0.033 0.000 2.144 408 D HA -0.117 4.523 4.640 0.000 0.000 0.200 408 D C 2.040 178.364 176.300 0.040 0.000 0.978 408 D CA 0.737 54.756 54.000 0.032 0.000 0.833 408 D CB -0.005 40.808 40.800 0.022 0.000 0.961 408 D HN 0.168 nan 8.370 nan 0.000 0.470 409 I N 0.821 121.419 120.570 0.045 0.000 2.202 409 I HA -0.228 3.942 4.170 0.000 0.000 0.242 409 I C 2.556 178.716 176.117 0.071 0.000 1.091 409 I CA 0.961 62.295 61.300 0.057 0.000 1.368 409 I CB -0.822 37.222 38.000 0.072 0.000 1.058 409 I HN 0.069 nan 8.210 nan 0.000 0.410 410 Q N 0.931 120.777 119.800 0.076 0.000 2.124 410 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 410 Q C 1.817 177.874 176.000 0.094 0.000 0.977 410 Q CA 2.310 58.166 55.803 0.089 0.000 0.850 410 Q CB -0.037 28.751 28.738 0.084 0.000 0.901 410 Q HN 0.501 nan 8.270 nan 0.000 0.429 411 D N 0.037 120.484 120.400 0.078 0.000 2.104 411 D HA -0.219 4.421 4.640 0.000 0.000 0.194 411 D C 1.790 178.135 176.300 0.074 0.000 0.994 411 D CA 1.506 55.553 54.000 0.079 0.000 0.830 411 D CB -0.285 40.550 40.800 0.059 0.000 0.959 411 D HN 0.238 nan 8.370 nan 0.000 0.452 412 N N -0.259 118.477 118.700 0.060 0.000 2.188 412 N HA -0.105 4.635 4.740 0.000 0.000 0.184 412 N C 2.051 177.597 175.510 0.060 0.000 1.018 412 N CA 0.574 53.653 53.050 0.049 0.000 0.858 412 N CB -0.086 38.424 38.487 0.039 0.000 0.989 412 N HN 0.307 nan 8.380 nan 0.000 0.426 413 L N 0.699 121.971 121.223 0.082 0.000 2.093 413 L HA -0.086 4.254 4.340 0.000 0.000 0.208 413 L C 2.348 179.292 176.870 0.123 0.000 1.085 413 L CA 0.557 55.459 54.840 0.102 0.000 0.755 413 L CB -0.212 41.917 42.059 0.117 0.000 0.904 413 L HN 0.162 nan 8.230 nan 0.000 0.435 414 L N -0.998 120.312 121.223 0.145 0.000 2.093 414 L HA -0.210 4.130 4.340 0.000 0.000 0.208 414 L C 2.646 179.546 176.870 0.050 0.000 1.085 414 L CA 1.146 56.115 54.840 0.214 0.000 0.755 414 L CB -0.409 41.828 42.059 0.296 0.000 0.904 414 L HN 0.312 nan 8.230 nan 0.000 0.435 415 Q N -0.369 119.440 119.800 0.015 0.000 2.079 415 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 415 Q C 2.459 178.402 176.000 -0.095 0.000 0.974 415 Q CA 1.531 57.294 55.803 -0.066 0.000 0.840 415 Q CB -0.234 28.492 28.738 -0.020 0.000 0.898 415 Q HN 0.572 nan 8.270 nan 0.000 0.430 416 A N 0.934 123.738 122.820 -0.026 0.000 1.898 416 A HA -0.169 4.151 4.320 0.000 0.000 0.216 416 A C 2.044 179.611 177.584 -0.028 0.000 1.181 416 A CA 1.116 53.145 52.037 -0.013 0.000 0.620 416 A CB -0.573 18.449 19.000 0.037 0.000 0.819 416 A HN 0.342 nan 8.150 nan 0.000 0.442 417 L N 0.259 121.483 121.223 0.000 0.000 2.017 417 L HA -0.143 4.197 4.340 0.000 0.000 0.208 417 L C 2.273 179.054 176.870 -0.148 0.000 1.073 417 L CA 2.758 57.620 54.840 0.038 0.000 0.745 417 L CB -0.737 41.462 42.059 0.233 0.000 0.894 417 L HN 0.619 nan 8.230 nan 0.000 0.432 418 E N -0.741 119.133 120.200 -0.542 0.000 2.058 418 E HA -0.287 4.063 4.350 0.000 0.000 0.194 418 E C 2.204 178.589 176.600 -0.357 0.000 0.997 418 E CA 1.740 57.591 56.400 -0.916 0.000 0.801 418 E CB -0.313 28.614 29.700 -1.287 0.000 0.746 418 E HN 0.445 nan 8.360 nan 0.000 0.450 419 L N 1.314 122.396 121.223 -0.235 0.000 2.046 419 L HA -0.194 4.146 4.340 0.000 0.000 0.208 419 L C 2.497 179.314 176.870 -0.089 0.000 1.077 419 L CA 2.125 56.887 54.840 -0.129 0.000 0.747 419 L CB -0.789 41.215 42.059 -0.092 0.000 0.896 419 L HN 0.198 nan 8.230 nan 0.000 0.432 420 Q N -0.257 119.500 119.800 -0.072 0.000 2.096 420 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 420 Q C 2.026 178.002 176.000 -0.041 0.000 0.982 420 Q CA 2.213 57.986 55.803 -0.050 0.000 0.850 420 Q CB -0.562 28.167 28.738 -0.016 0.000 0.901 420 Q HN 0.637 nan 8.270 nan 0.000 0.422 421 L N -0.242 120.985 121.223 0.006 0.000 2.217 421 L HA -0.102 4.238 4.340 0.000 0.000 0.211 421 L C 2.273 179.184 176.870 0.068 0.000 1.107 421 L CA 0.831 55.738 54.840 0.112 0.000 0.783 421 L CB -0.451 41.692 42.059 0.140 0.000 0.919 421 L HN 0.130 nan 8.230 nan 0.000 0.442 422 K N 0.572 120.967 120.400 -0.008 0.000 2.062 422 K HA -0.024 4.297 4.320 0.000 0.000 0.205 422 K C 2.075 178.653 176.600 -0.036 0.000 1.051 422 K CA 1.172 57.450 56.287 -0.014 0.000 0.941 422 K CB -0.272 32.205 32.500 -0.037 0.000 0.719 422 K HN 0.305 nan 8.250 nan 0.000 0.440 423 L N 0.634 121.817 121.223 -0.066 0.000 2.179 423 L HA -0.015 4.325 4.340 0.000 0.000 0.208 423 L C 2.174 178.955 176.870 -0.148 0.000 1.096 423 L CA 0.813 55.601 54.840 -0.087 0.000 0.779 423 L CB -0.365 41.646 42.059 -0.081 0.000 0.922 423 L HN 0.246 nan 8.230 nan 0.000 0.443 424 N N -0.993 117.569 118.700 -0.230 0.000 2.416 424 N HA -0.066 4.674 4.740 0.000 0.000 0.177 424 N C 0.032 175.093 175.510 -0.748 0.000 1.036 424 N CA 0.379 53.136 53.050 -0.488 0.000 0.901 424 N CB 0.417 38.544 38.487 -0.600 0.000 0.976 424 N HN 0.383 nan 8.380 nan 0.000 0.444 425 H N -1.100 117.942 119.070 -0.046 0.000 2.600 425 H HA 0.201 4.758 4.556 0.000 0.000 0.224 425 H C -2.178 173.130 175.328 -0.033 0.000 1.413 425 H CA -1.157 54.866 56.048 -0.042 0.000 1.401 425 H CB 1.432 31.165 29.762 -0.048 0.000 1.772 425 H HN 0.172 nan 8.280 nan 0.000 0.528 426 P HA -0.214 nan 4.420 nan 0.000 0.218 426 P C 1.593 178.909 177.300 0.027 0.000 1.146 426 P CA 1.604 64.713 63.100 0.015 0.000 0.813 426 P CB 0.410 32.105 31.700 -0.009 0.000 0.778 427 E N -0.301 119.922 120.200 0.037 0.000 2.072 427 E HA -0.082 4.268 4.350 0.000 0.000 0.191 427 E C 0.576 177.190 176.600 0.022 0.000 0.985 427 E CA 0.752 57.168 56.400 0.026 0.000 0.801 427 E CB -0.875 28.839 29.700 0.024 0.000 0.750 427 E HN 0.157 nan 8.360 nan 0.000 0.452 428 S N 1.532 117.253 115.700 0.035 0.000 2.498 428 S HA 0.178 4.648 4.470 0.000 0.000 0.314 428 S C 0.051 174.655 174.600 0.007 0.000 1.141 428 S CA -0.636 57.562 58.200 -0.003 0.000 1.087 428 S CB 0.900 64.064 63.200 -0.059 0.000 1.178 428 S HN 0.227 nan 8.310 nan 0.000 0.533 429 S N 3.074 118.777 115.700 0.004 0.000 2.560 429 S HA 0.066 4.536 4.470 0.000 0.000 0.284 429 S C 0.768 175.377 174.600 0.014 0.000 1.327 429 S CA -0.122 58.086 58.200 0.013 0.000 1.055 429 S CB -0.189 63.015 63.200 0.008 0.000 0.868 429 S HN 0.782 nan 8.310 nan 0.000 0.506 430 Q N 1.239 121.062 119.800 0.037 0.000 2.461 430 Q HA -0.213 4.127 4.340 0.000 0.000 0.264 430 Q C 0.606 176.631 176.000 0.042 0.000 1.085 430 Q CA 0.661 56.495 55.803 0.051 0.000 1.006 430 Q CB -2.020 26.735 28.738 0.027 0.000 1.437 430 Q HN 0.772 nan 8.270 nan 0.000 0.514 431 L N -0.596 120.652 121.223 0.041 0.000 2.046 431 L HA -0.114 4.227 4.340 0.000 0.000 0.208 431 L C 1.860 178.764 176.870 0.056 0.000 1.077 431 L CA 2.184 57.024 54.840 -0.000 0.000 0.747 431 L CB -0.554 41.483 42.059 -0.036 0.000 0.896 431 L HN 0.377 nan 8.230 nan 0.000 0.432 432 F N 0.433 120.366 119.950 -0.028 0.000 2.091 432 F HA -0.273 4.255 4.527 0.001 0.000 0.299 432 F C 2.299 178.102 175.800 0.005 0.000 1.103 432 F CA 1.596 59.595 58.000 -0.002 0.000 1.228 432 F CB -0.963 38.050 39.000 0.021 0.000 0.984 432 F HN 0.163 nan 8.300 nan 0.000 0.477 433 A N 0.252 123.012 122.820 -0.100 0.000 1.877 433 A HA -0.203 4.117 4.320 0.000 0.000 0.216 433 A C 2.285 179.788 177.584 -0.135 0.000 1.186 433 A CA 1.865 53.793 52.037 -0.183 0.000 0.620 433 A CB -0.718 18.245 19.000 -0.061 0.000 0.822 433 A HN 0.465 nan 8.150 nan 0.000 0.443 434 K N -0.837 119.513 120.400 -0.083 0.000 2.103 434 K HA -0.129 4.191 4.320 0.000 0.000 0.207 434 K C 1.875 178.422 176.600 -0.088 0.000 1.048 434 K CA 1.361 57.603 56.287 -0.076 0.000 0.930 434 K CB -0.362 32.090 32.500 -0.080 0.000 0.716 434 K HN 0.403 nan 8.250 nan 0.000 0.444 435 L N 1.357 122.504 121.223 -0.125 0.000 2.056 435 L HA -0.092 4.249 4.340 0.000 0.000 0.207 435 L C 1.792 178.629 176.870 -0.054 0.000 1.078 435 L CA 1.469 56.215 54.840 -0.155 0.000 0.749 435 L CB -0.317 41.612 42.059 -0.217 0.000 0.901 435 L HN 0.112 nan 8.230 nan 0.000 0.433 436 L N -1.018 120.149 121.223 -0.094 0.000 2.093 436 L HA -0.194 4.146 4.340 0.000 0.000 0.208 436 L C 2.534 179.422 176.870 0.029 0.000 1.085 436 L CA 1.083 55.906 54.840 -0.029 0.000 0.755 436 L CB -0.581 41.348 42.059 -0.217 0.000 0.904 436 L HN 0.383 nan 8.230 nan 0.000 0.435 437 Q N -0.125 119.672 119.800 -0.004 0.000 2.364 437 Q HA -0.156 4.185 4.340 0.000 0.000 0.209 437 Q C 1.862 177.916 176.000 0.091 0.000 0.977 437 Q CA 0.780 56.600 55.803 0.028 0.000 0.885 437 Q CB 0.138 28.879 28.738 0.005 0.000 0.941 437 Q HN 0.327 nan 8.270 nan 0.000 0.464 438 K N 0.090 120.576 120.400 0.142 0.000 2.366 438 K HA 0.005 4.325 4.320 0.000 0.000 0.198 438 K C 1.667 178.440 176.600 0.289 0.000 1.044 438 K CA 0.644 57.090 56.287 0.264 0.000 0.973 438 K CB 0.041 32.761 32.500 0.367 0.000 0.767 438 K HN 0.361 nan 8.250 nan 0.000 0.475 439 M N 0.162 119.906 119.600 0.240 0.000 2.374 439 M HA -0.103 4.378 4.480 0.000 0.000 0.264 439 M C 1.744 178.107 176.300 0.104 0.000 1.067 439 M CA 1.194 56.609 55.300 0.191 0.000 1.103 439 M CB -0.476 32.223 32.600 0.165 0.000 1.402 439 M HN -0.018 nan 8.290 nan 0.000 0.444 440 T N 0.581 115.193 114.554 0.097 0.000 2.777 440 T HA -0.120 4.230 4.350 0.000 0.000 0.266 440 T C 1.108 175.837 174.700 0.048 0.000 1.040 440 T CA 1.610 63.746 62.100 0.059 0.000 1.141 440 T CB -0.316 68.585 68.868 0.056 0.000 0.868 440 T HN 0.385 nan 8.240 nan 0.000 0.444 441 D N 1.290 121.748 120.400 0.096 0.000 2.117 441 D HA -0.012 4.629 4.640 0.000 0.000 0.197 441 D C 2.097 178.320 176.300 -0.127 0.000 0.987 441 D CA 0.663 54.712 54.000 0.082 0.000 0.829 441 D CB -0.585 40.416 40.800 0.335 0.000 0.961 441 D HN 0.276 nan 8.370 nan 0.000 0.460 442 L N 0.371 121.491 121.223 -0.171 0.000 1.970 442 L HA -0.173 4.167 4.340 0.000 0.000 0.212 442 L C 2.618 179.403 176.870 -0.142 0.000 1.071 442 L CA 1.163 55.825 54.840 -0.296 0.000 0.751 442 L CB -0.297 41.676 42.059 -0.142 0.000 0.889 442 L HN -0.027 nan 8.230 nan 0.000 0.432 443 R N 0.049 120.517 120.500 -0.053 0.000 2.094 443 R HA -0.231 4.109 4.340 0.000 0.000 0.239 443 R C 2.192 178.465 176.300 -0.044 0.000 1.137 443 R CA 1.738 57.823 56.100 -0.025 0.000 0.943 443 R CB -0.861 29.437 30.300 -0.003 0.000 0.850 443 R HN 0.514 nan 8.270 nan 0.000 0.433 444 Q N -0.056 119.712 119.800 -0.053 0.000 2.050 444 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 444 Q C 2.118 178.061 176.000 -0.096 0.000 0.980 444 Q CA 1.006 56.774 55.803 -0.058 0.000 0.840 444 Q CB -0.174 28.539 28.738 -0.041 0.000 0.898 444 Q HN 0.198 nan 8.270 nan 0.000 0.424 445 I N 0.373 120.849 120.570 -0.157 0.000 2.423 445 I HA -0.216 3.954 4.170 0.000 0.000 0.254 445 I C 1.790 177.789 176.117 -0.197 0.000 1.151 445 I CA 1.205 62.361 61.300 -0.240 0.000 1.421 445 I CB -0.248 37.489 38.000 -0.438 0.000 1.079 445 I HN 0.099 nan 8.210 nan 0.000 0.431 446 V N 0.610 120.470 119.914 -0.090 0.000 2.446 446 V HA -0.202 3.918 4.120 0.000 0.000 0.244 446 V C 2.662 178.752 176.094 -0.007 0.000 1.039 446 V CA 1.890 64.203 62.300 0.023 0.000 1.045 446 V CB -1.065 30.789 31.823 0.051 0.000 0.681 446 V HN 0.546 nan 8.190 nan 0.000 0.459 447 T N -1.303 113.228 114.554 -0.038 0.000 2.720 447 T HA -0.256 4.094 4.350 0.000 0.000 0.268 447 T C 1.637 176.297 174.700 -0.066 0.000 1.037 447 T CA 1.909 63.982 62.100 -0.045 0.000 1.144 447 T CB -0.373 68.471 68.868 -0.040 0.000 0.864 447 T HN 0.557 nan 8.240 nan 0.000 0.444 448 E N 0.380 120.530 120.200 -0.084 0.000 2.017 448 E HA -0.181 4.169 4.350 0.000 0.000 0.193 448 E C 2.134 178.631 176.600 -0.172 0.000 0.997 448 E CA 1.453 57.777 56.400 -0.127 0.000 0.804 448 E CB -0.380 29.237 29.700 -0.138 0.000 0.757 448 E HN 0.742 nan 8.360 nan 0.000 0.448 449 H N 0.576 119.497 119.070 -0.248 0.000 2.330 449 H HA -0.190 4.367 4.556 0.000 0.000 0.290 449 H C 1.905 177.105 175.328 -0.214 0.000 1.111 449 H CA 2.068 57.947 56.048 -0.282 0.000 1.226 449 H CB -0.372 29.328 29.762 -0.105 0.000 1.355 449 H HN -0.014 nan 8.280 nan 0.000 0.485 450 V N 0.765 120.608 119.914 -0.118 0.000 2.469 450 V HA -0.281 3.840 4.120 0.000 0.000 0.251 450 V C 2.408 178.398 176.094 -0.174 0.000 1.064 450 V CA 1.972 64.192 62.300 -0.132 0.000 1.066 450 V CB -0.426 31.355 31.823 -0.070 0.000 0.667 450 V HN 0.525 nan 8.190 nan 0.000 0.461 451 Q N -0.695 118.992 119.800 -0.188 0.000 1.993 451 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 451 Q C 2.265 178.129 176.000 -0.227 0.000 0.984 451 Q CA 1.401 57.101 55.803 -0.172 0.000 0.837 451 Q CB -0.751 27.894 28.738 -0.156 0.000 0.902 451 Q HN 0.439 nan 8.270 nan 0.000 0.423 452 L N 0.698 121.696 121.223 -0.375 0.000 2.081 452 L HA -0.194 4.146 4.340 0.000 0.000 0.212 452 L C 2.423 179.143 176.870 -0.250 0.000 1.080 452 L CA 1.344 55.917 54.840 -0.444 0.000 0.754 452 L CB -1.038 40.373 42.059 -1.080 0.000 0.893 452 L HN 0.159 nan 8.230 nan 0.000 0.433 453 L N -1.552 119.519 121.223 -0.254 0.000 2.083 453 L HA -0.265 4.076 4.340 0.000 0.000 0.209 453 L C 2.642 179.469 176.870 -0.072 0.000 1.083 453 L CA 1.170 55.953 54.840 -0.096 0.000 0.752 453 L CB -0.410 41.608 42.059 -0.068 0.000 0.899 453 L HN 0.395 nan 8.230 nan 0.000 0.433 454 Q N -0.333 119.414 119.800 -0.089 0.000 1.967 454 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 454 Q C 2.306 178.272 176.000 -0.058 0.000 0.985 454 Q CA 2.249 58.016 55.803 -0.059 0.000 0.839 454 Q CB -0.069 28.629 28.738 -0.066 0.000 0.906 454 Q HN 0.313 nan 8.270 nan 0.000 0.423 455 V N 1.220 121.087 119.914 -0.079 0.000 2.324 455 V HA -0.311 3.809 4.120 0.000 0.000 0.250 455 V C 2.280 178.337 176.094 -0.062 0.000 1.060 455 V CA 1.852 64.113 62.300 -0.066 0.000 1.042 455 V CB -0.591 31.184 31.823 -0.080 0.000 0.650 455 V HN 0.471 nan 8.190 nan 0.000 0.450 456 I N -0.192 120.318 120.570 -0.099 0.000 2.315 456 I HA -0.279 3.891 4.170 0.000 0.000 0.251 456 I C 2.447 178.526 176.117 -0.063 0.000 1.125 456 I CA 1.417 62.626 61.300 -0.152 0.000 1.392 456 I CB -0.141 37.676 38.000 -0.305 0.000 1.065 456 I HN 0.236 nan 8.210 nan 0.000 0.424 457 K N 0.895 121.278 120.400 -0.029 0.000 2.360 457 K HA -0.146 4.175 4.320 0.000 0.000 0.201 457 K C 1.116 177.725 176.600 0.016 0.000 1.046 457 K CA 0.983 57.275 56.287 0.008 0.000 0.940 457 K CB -0.371 32.136 32.500 0.013 0.000 0.748 457 K HN 0.368 nan 8.250 nan 0.000 0.465 458 K N 1.378 121.784 120.400 0.009 0.000 3.165 458 K HA 0.054 4.374 4.320 0.000 0.000 0.270 458 K C -0.252 176.371 176.600 0.037 0.000 1.111 458 K CA 0.115 56.413 56.287 0.018 0.000 1.216 458 K CB 0.201 32.708 32.500 0.012 0.000 1.229 458 K HN 0.025 nan 8.250 nan 0.000 0.435 459 T N -0.940 113.644 114.554 0.050 0.000 2.598 459 T HA 0.231 4.582 4.350 0.000 0.000 0.289 459 T C -1.153 173.593 174.700 0.075 0.000 1.056 459 T CA -0.820 61.330 62.100 0.082 0.000 1.088 459 T CB 1.290 70.252 68.868 0.156 0.000 1.519 459 T HN -0.095 nan 8.240 nan 0.000 0.488 460 E N 1.818 122.077 120.200 0.097 0.000 2.242 460 E HA 0.610 4.960 4.350 0.000 0.000 0.275 460 E C -0.158 176.522 176.600 0.132 0.000 1.002 460 E CA -0.299 56.151 56.400 0.082 0.000 0.841 460 E CB 1.203 30.940 29.700 0.062 0.000 1.109 460 E HN 0.756 nan 8.360 nan 0.000 0.394 467 P HA -0.136 nan 4.420 nan 0.000 0.217 467 P C 1.640 178.978 177.300 0.063 0.000 1.151 467 P CA 1.363 64.523 63.100 0.100 0.000 0.849 467 P CB 0.073 31.809 31.700 0.061 0.000 0.787 468 L N -2.024 119.226 121.223 0.044 0.000 2.341 468 L HA 0.048 4.389 4.340 0.000 0.000 0.214 468 L C 2.007 178.853 176.870 -0.040 0.000 1.115 468 L CA 1.204 56.042 54.840 -0.004 0.000 0.820 468 L CB -0.933 41.121 42.059 -0.008 0.000 0.944 468 L HN -0.097 nan 8.230 nan 0.000 0.452 469 L N -1.412 119.812 121.223 0.001 0.000 2.044 469 L HA -0.172 4.168 4.340 0.000 0.000 0.205 469 L C 2.456 179.303 176.870 -0.038 0.000 1.075 469 L CA 1.112 55.939 54.840 -0.022 0.000 0.747 469 L CB -0.461 41.598 42.059 0.001 0.000 0.903 469 L HN 0.272 nan 8.230 nan 0.000 0.435 470 Q N -0.407 119.465 119.800 0.121 0.000 2.226 470 Q HA -0.251 4.090 4.340 0.000 0.000 0.204 470 Q C 2.026 178.029 176.000 0.006 0.000 0.975 470 Q CA 1.192 57.084 55.803 0.148 0.000 0.866 470 Q CB 0.024 28.872 28.738 0.183 0.000 0.915 470 Q HN 0.330 nan 8.270 nan 0.000 0.440 471 E N 0.905 121.073 120.200 -0.054 0.000 2.110 471 E HA -0.136 4.214 4.350 0.000 0.000 0.193 471 E C 1.666 178.158 176.600 -0.180 0.000 0.988 471 E CA 0.968 57.318 56.400 -0.083 0.000 0.804 471 E CB -0.089 29.569 29.700 -0.070 0.000 0.745 471 E HN 0.347 nan 8.360 nan 0.000 0.458 472 I N -0.264 120.078 120.570 -0.380 0.000 2.252 472 I HA -0.188 3.982 4.170 0.000 0.000 0.245 472 I C 0.486 176.292 176.117 -0.518 0.000 1.102 472 I CA 0.590 61.558 61.300 -0.554 0.000 1.385 472 I CB -0.232 37.230 38.000 -0.898 0.000 1.064 472 I HN 0.022 nan 8.210 nan 0.000 0.414 473 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 473 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758