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 3et0_1_B DATA FIRST_RESID 206 DATA SEQUENCE MESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIXXX XXXXXXXXXK EVAIRIFQGX QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD L 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 206 M HA 0.000 nan 4.480 nan 0.000 0.227 206 M C 0.000 176.301 176.300 0.001 0.000 1.140 206 M CA 0.000 55.303 55.300 0.005 0.000 0.988 206 M CB 0.000 32.605 32.600 0.009 0.000 1.302 207 E N 0.180 120.380 120.200 0.001 0.000 2.254 207 E HA 0.524 4.874 4.350 0.001 0.000 0.261 207 E C 0.554 177.153 176.600 -0.002 0.000 1.051 207 E CA -0.157 56.242 56.400 -0.001 0.000 0.902 207 E CB 1.551 31.251 29.700 -0.000 0.000 1.168 207 E HN 0.719 nan 8.360 nan 0.000 0.423 208 S N 1.315 117.012 115.700 -0.005 0.000 2.365 208 S HA -0.277 4.193 4.470 0.001 0.000 0.225 208 S C 2.002 176.602 174.600 -0.000 0.000 1.039 208 S CA 1.251 59.447 58.200 -0.006 0.000 1.033 208 S CB -0.774 62.421 63.200 -0.009 0.000 0.887 208 S HN 0.645 nan 8.310 nan 0.000 0.447 209 A N 1.782 124.603 122.820 0.002 0.000 1.970 209 A HA 0.033 4.353 4.320 0.001 0.000 0.216 209 A C 1.830 179.421 177.584 0.012 0.000 1.170 209 A CA 1.324 53.365 52.037 0.007 0.000 0.645 209 A CB -0.684 18.320 19.000 0.006 0.000 0.816 209 A HN 0.494 nan 8.150 nan 0.000 0.447 210 D N 0.100 120.506 120.400 0.010 0.000 2.178 210 D HA -0.067 4.573 4.640 0.001 0.000 0.202 210 D C 1.837 178.148 176.300 0.019 0.000 0.974 210 D CA 0.778 54.785 54.000 0.012 0.000 0.841 210 D CB -0.198 40.606 40.800 0.007 0.000 0.953 210 D HN 0.449 nan 8.370 nan 0.000 0.478 211 L N 0.277 121.510 121.223 0.017 0.000 2.044 211 L HA -0.068 4.272 4.340 0.001 0.000 0.205 211 L C 2.422 179.313 176.870 0.035 0.000 1.075 211 L CA 0.740 55.594 54.840 0.023 0.000 0.747 211 L CB -0.172 41.892 42.059 0.010 0.000 0.903 211 L HN -0.088 nan 8.230 nan 0.000 0.435 212 R N 0.425 120.940 120.500 0.026 0.000 2.081 212 R HA -0.099 4.242 4.340 0.001 0.000 0.235 212 R C 2.298 178.629 176.300 0.052 0.000 1.131 212 R CA 1.466 57.584 56.100 0.031 0.000 0.960 212 R CB -1.173 29.137 30.300 0.017 0.000 0.856 212 R HN 0.354 nan 8.270 nan 0.000 0.436 213 A N 1.368 124.217 122.820 0.049 0.000 1.908 213 A HA -0.160 4.160 4.320 0.001 0.000 0.218 213 A C 2.213 179.858 177.584 0.101 0.000 1.181 213 A CA 1.383 53.459 52.037 0.065 0.000 0.627 213 A CB -0.546 18.479 19.000 0.041 0.000 0.818 213 A HN 0.235 nan 8.150 nan 0.000 0.445 214 L N -0.359 120.916 121.223 0.087 0.000 2.056 214 L HA 0.011 4.352 4.340 0.001 0.000 0.207 214 L C 2.639 179.615 176.870 0.177 0.000 1.078 214 L CA 2.167 57.079 54.840 0.119 0.000 0.749 214 L CB -0.891 41.216 42.059 0.079 0.000 0.901 214 L HN 0.329 nan 8.230 nan 0.000 0.433 215 A N -0.605 122.295 122.820 0.133 0.000 1.908 215 A HA -0.225 4.095 4.320 0.001 0.000 0.218 215 A C 2.408 180.093 177.584 0.170 0.000 1.181 215 A CA 1.837 53.956 52.037 0.137 0.000 0.627 215 A CB -0.657 18.393 19.000 0.083 0.000 0.818 215 A HN 0.388 nan 8.150 nan 0.000 0.445 216 K N -0.689 119.803 120.400 0.153 0.000 2.057 216 K HA -0.216 4.104 4.320 0.001 0.000 0.207 216 K C 1.920 178.660 176.600 0.233 0.000 1.049 216 K CA 2.096 58.489 56.287 0.176 0.000 0.931 216 K CB -0.519 32.059 32.500 0.130 0.000 0.714 216 K HN 0.760 nan 8.250 nan 0.000 0.440 217 H N 0.650 119.802 119.070 0.136 0.000 2.293 217 H HA -0.038 4.519 4.556 0.001 0.000 0.300 217 H C 2.142 177.571 175.328 0.168 0.000 1.082 217 H CA 2.156 58.279 56.048 0.126 0.000 1.308 217 H CB -0.278 29.535 29.762 0.086 0.000 1.375 217 H HN 0.063 nan 8.280 nan 0.000 0.495 218 L N -0.766 120.558 121.223 0.168 0.000 2.012 218 L HA -0.221 4.119 4.340 0.001 0.000 0.210 218 L C 2.394 179.431 176.870 0.278 0.000 1.073 218 L CA 1.737 56.709 54.840 0.221 0.000 0.748 218 L CB -0.738 41.510 42.059 0.315 0.000 0.891 218 L HN 0.363 nan 8.230 nan 0.000 0.431 219 Y N 1.234 121.612 120.300 0.130 0.000 2.128 219 Y HA -0.305 4.246 4.550 0.000 0.000 0.284 219 Y C 2.262 178.257 175.900 0.158 0.000 1.154 219 Y CA 1.870 60.036 58.100 0.109 0.000 1.149 219 Y CB -0.305 38.186 38.460 0.052 0.000 0.976 219 Y HN 0.217 nan 8.280 nan 0.000 0.505 220 D N -0.562 119.869 120.400 0.052 0.000 2.149 220 D HA -0.186 4.454 4.640 0.001 0.000 0.198 220 D C 2.484 178.730 176.300 -0.091 0.000 0.990 220 D CA 1.769 55.735 54.000 -0.057 0.000 0.839 220 D CB -0.490 40.334 40.800 0.040 0.000 0.948 220 D HN 0.515 nan 8.370 nan 0.000 0.460 221 S N -0.703 114.968 115.700 -0.048 0.000 2.395 221 S HA -0.163 4.307 4.470 0.001 0.000 0.225 221 S C 2.184 176.834 174.600 0.084 0.000 1.027 221 S CA 0.277 58.474 58.200 -0.005 0.000 0.965 221 S CB -0.822 62.351 63.200 -0.045 0.000 0.812 221 S HN 0.352 nan 8.310 nan 0.000 0.482 222 Y N 2.263 122.578 120.300 0.026 0.000 2.151 222 Y HA -0.155 4.395 4.550 0.001 0.000 0.284 222 Y C 2.015 177.846 175.900 -0.115 0.000 1.166 222 Y CA 1.826 59.855 58.100 -0.118 0.000 1.163 222 Y CB -0.307 38.066 38.460 -0.146 0.000 0.974 222 Y HN 0.209 nan 8.280 nan 0.000 0.511 223 I N 0.631 121.139 120.570 -0.103 0.000 2.286 223 I HA -0.268 3.902 4.170 0.001 0.000 0.248 223 I C 2.225 178.243 176.117 -0.165 0.000 1.115 223 I CA 1.526 62.717 61.300 -0.182 0.000 1.392 223 I CB -1.147 36.688 38.000 -0.275 0.000 1.065 223 I HN 0.310 nan 8.210 nan 0.000 0.418 224 K N 0.335 120.644 120.400 -0.153 0.000 2.057 224 K HA -0.100 4.220 4.320 0.001 0.000 0.207 224 K C 2.253 178.716 176.600 -0.229 0.000 1.049 224 K CA 1.636 57.834 56.287 -0.149 0.000 0.931 224 K CB -0.024 32.407 32.500 -0.115 0.000 0.714 224 K HN 0.165 nan 8.250 nan 0.000 0.440 225 S N -0.011 115.467 115.700 -0.370 0.000 2.425 225 S HA 0.048 4.518 4.470 0.001 0.000 0.225 225 S C 0.109 174.217 174.600 -0.819 0.000 1.024 225 S CA 0.617 58.435 58.200 -0.637 0.000 0.951 225 S CB 0.083 62.762 63.200 -0.868 0.000 0.796 225 S HN 0.071 nan 8.310 nan 0.000 0.498 226 F N 1.354 121.091 119.950 -0.356 0.000 2.375 226 F HA 0.416 4.944 4.527 0.000 0.000 0.361 226 F C -1.959 173.684 175.800 -0.261 0.000 1.117 226 F CA -2.538 55.244 58.000 -0.365 0.000 1.037 226 F CB 0.988 39.624 39.000 -0.605 0.000 1.192 226 F HN -0.088 nan 8.300 nan 0.000 0.452 227 P HA -0.138 nan 4.420 nan 0.000 0.215 227 P C 0.232 177.536 177.300 0.005 0.000 1.157 227 P CA 0.896 63.984 63.100 -0.018 0.000 0.863 227 P CB 0.392 32.086 31.700 -0.010 0.000 0.787 228 L N 1.183 122.419 121.223 0.021 0.000 2.315 228 L HA 0.302 4.642 4.340 0.001 0.000 0.278 228 L C 0.233 177.121 176.870 0.030 0.000 1.088 228 L CA -0.569 54.291 54.840 0.032 0.000 0.899 228 L CB -0.596 41.488 42.059 0.042 0.000 1.277 228 L HN -0.053 nan 8.230 nan 0.000 0.431 229 T N 0.135 114.719 114.554 0.050 0.000 2.788 229 T HA 0.197 4.548 4.350 0.001 0.000 0.287 229 T C 1.112 175.884 174.700 0.120 0.000 1.007 229 T CA -0.187 61.970 62.100 0.095 0.000 1.005 229 T CB 0.908 69.868 68.868 0.154 0.000 1.012 229 T HN 0.636 nan 8.240 nan 0.000 0.530 230 K N 0.367 120.868 120.400 0.169 0.000 2.032 230 K HA -0.116 4.204 4.320 0.001 0.000 0.209 230 K C 2.537 179.209 176.600 0.121 0.000 1.048 230 K CA 1.356 57.729 56.287 0.143 0.000 0.927 230 K CB -0.950 31.643 32.500 0.155 0.000 0.712 230 K HN 0.728 nan 8.250 nan 0.000 0.441 231 A N 1.658 124.557 122.820 0.131 0.000 1.884 231 A HA -0.266 4.055 4.320 0.001 0.000 0.219 231 A C 1.957 179.594 177.584 0.088 0.000 1.197 231 A CA 2.195 54.295 52.037 0.106 0.000 0.637 231 A CB -0.560 18.511 19.000 0.119 0.000 0.827 231 A HN 0.372 nan 8.150 nan 0.000 0.450 232 K N -0.615 119.838 120.400 0.090 0.000 2.063 232 K HA -0.088 4.233 4.320 0.001 0.000 0.208 232 K C 2.261 178.904 176.600 0.072 0.000 1.048 232 K CA 1.215 57.546 56.287 0.073 0.000 0.928 232 K CB -0.320 32.221 32.500 0.068 0.000 0.713 232 K HN 0.480 nan 8.250 nan 0.000 0.442 233 A N 1.218 124.087 122.820 0.082 0.000 1.968 233 A HA -0.085 4.235 4.320 0.001 0.000 0.217 233 A C 1.934 179.568 177.584 0.083 0.000 1.169 233 A CA 0.980 53.071 52.037 0.089 0.000 0.638 233 A CB -0.136 18.925 19.000 0.103 0.000 0.812 233 A HN 0.064 nan 8.150 nan 0.000 0.446 234 R N 0.192 120.738 120.500 0.077 0.000 2.115 234 R HA 0.067 4.407 4.340 0.001 0.000 0.230 234 R C 2.258 178.585 176.300 0.045 0.000 1.111 234 R CA 1.201 57.338 56.100 0.063 0.000 0.976 234 R CB -1.478 28.858 30.300 0.059 0.000 0.870 234 R HN 0.517 nan 8.270 nan 0.000 0.445 235 A N 1.194 124.042 122.820 0.045 0.000 1.835 235 A HA -0.122 4.199 4.320 0.001 0.000 0.215 235 A C 2.274 179.872 177.584 0.024 0.000 1.199 235 A CA 1.433 53.489 52.037 0.033 0.000 0.615 235 A CB -0.684 18.338 19.000 0.037 0.000 0.838 235 A HN 0.201 nan 8.150 nan 0.000 0.444 236 I N -0.713 119.877 120.570 0.034 0.000 2.194 236 I HA -0.262 3.908 4.170 0.001 0.000 0.246 236 I C 2.194 178.310 176.117 -0.002 0.000 1.093 236 I CA 0.987 62.303 61.300 0.026 0.000 1.355 236 I CB -0.319 37.713 38.000 0.054 0.000 1.046 236 I HN 0.223 nan 8.210 nan 0.000 0.413 237 L N 0.282 121.510 121.223 0.009 0.000 2.156 237 L HA -0.114 4.226 4.340 0.001 0.000 0.208 237 L C 2.762 179.598 176.870 -0.056 0.000 1.095 237 L CA 2.190 57.012 54.840 -0.031 0.000 0.770 237 L CB -1.292 40.788 42.059 0.035 0.000 0.914 237 L HN 0.433 nan 8.230 nan 0.000 0.439 238 T N -4.881 109.659 114.554 -0.024 0.000 2.894 238 T HA 0.274 4.624 4.350 0.001 0.000 0.258 238 T C 1.567 176.245 174.700 -0.036 0.000 1.043 238 T CA 0.848 62.933 62.100 -0.026 0.000 1.141 238 T CB 0.171 69.036 68.868 -0.006 0.000 0.873 238 T HN 0.328 nan 8.240 nan 0.000 0.449 239 G N 1.297 110.079 108.800 -0.029 0.000 2.296 239 G HA2 -0.167 3.793 3.960 0.001 0.000 0.188 239 G HA3 -0.167 3.793 3.960 0.001 0.000 0.188 239 G C 0.272 175.164 174.900 -0.014 0.000 1.000 239 G CA -0.196 44.887 45.100 -0.029 0.000 0.672 239 G HN 0.534 nan 8.290 nan 0.000 0.483 240 K N 2.527 122.923 120.400 -0.007 0.000 2.978 240 K HA 0.311 4.631 4.320 0.001 0.000 0.261 240 K C -0.063 176.541 176.600 0.006 0.000 1.181 240 K CA 0.962 57.249 56.287 0.000 0.000 1.164 240 K CB -0.502 32.001 32.500 0.004 0.000 1.331 240 K HN 0.486 nan 8.250 nan 0.000 0.266 241 T N -3.054 111.502 114.554 0.004 0.000 2.916 241 T HA 0.126 4.477 4.350 0.001 0.000 0.298 241 T C 1.269 175.974 174.700 0.009 0.000 1.031 241 T CA -0.978 61.128 62.100 0.010 0.000 0.993 241 T CB 1.733 70.608 68.868 0.012 0.000 1.045 241 T HN 0.232 nan 8.240 nan 0.000 0.454 242 T N -0.866 113.695 114.554 0.012 0.000 2.812 242 T HA -0.020 4.330 4.350 0.001 0.000 0.264 242 T C 0.436 175.145 174.700 0.014 0.000 1.042 242 T CA 0.488 62.595 62.100 0.012 0.000 1.140 242 T CB -0.639 68.237 68.868 0.013 0.000 0.870 242 T HN 0.651 nan 8.240 nan 0.000 0.445 243 D N 3.431 123.842 120.400 0.018 0.000 2.583 243 D HA 0.055 4.695 4.640 0.001 0.000 0.232 243 D C 0.396 176.709 176.300 0.022 0.000 1.128 243 D CA 0.369 54.383 54.000 0.023 0.000 0.859 243 D CB 0.596 41.413 40.800 0.028 0.000 1.169 243 D HN 0.697 nan 8.370 nan 0.000 0.481 244 K N 0.726 121.142 120.400 0.026 0.000 2.448 244 K HA 0.112 4.433 4.320 0.001 0.000 0.278 244 K C -0.111 176.508 176.600 0.031 0.000 1.009 244 K CA -0.406 55.897 56.287 0.027 0.000 0.995 244 K CB 0.482 33.002 32.500 0.034 0.000 0.917 244 K HN 0.108 nan 8.250 nan 0.000 0.481 245 S N 4.229 119.940 115.700 0.019 0.000 2.559 245 S HA 0.051 4.521 4.470 0.001 0.000 0.282 245 S C -2.044 172.584 174.600 0.047 0.000 1.336 245 S CA -0.854 57.354 58.200 0.013 0.000 1.037 245 S CB -0.071 63.118 63.200 -0.018 0.000 0.853 245 S HN 0.651 nan 8.310 nan 0.000 0.523 246 P HA 0.277 nan 4.420 nan 0.000 0.276 246 P C -0.419 176.978 177.300 0.161 0.000 1.252 246 P CA -0.751 62.429 63.100 0.133 0.000 0.802 246 P CB 0.321 32.122 31.700 0.168 0.000 1.035 247 F N 1.454 121.449 119.950 0.075 0.000 2.529 247 F HA 0.167 4.694 4.527 0.001 0.000 0.365 247 F C -0.213 175.660 175.800 0.122 0.000 1.102 247 F CA 0.237 58.281 58.000 0.073 0.000 1.271 247 F CB 0.399 39.423 39.000 0.039 0.000 1.120 247 F HN -0.034 nan 8.300 nan 0.000 0.579 248 V N 7.568 127.244 119.914 -0.397 0.000 2.539 248 V HA 0.330 4.450 4.120 0.001 0.000 0.292 248 V C 0.152 176.182 176.094 -0.107 0.000 1.045 248 V CA -0.764 61.510 62.300 -0.043 0.000 0.945 248 V CB 1.619 33.475 31.823 0.055 0.000 0.993 248 V HN 0.549 nan 8.190 nan 0.000 0.464 249 I N 5.191 125.804 120.570 0.071 0.000 2.420 249 I HA 0.303 4.474 4.170 0.001 0.000 0.282 249 I C -0.178 175.793 176.117 -0.243 0.000 1.019 249 I CA -0.319 60.887 61.300 -0.156 0.000 1.130 249 I CB 1.060 39.028 38.000 -0.053 0.000 1.262 249 I HN 0.878 nan 8.210 nan 0.000 0.454 250 Y N 3.113 123.235 120.300 -0.297 0.000 2.432 250 Y HA 0.422 4.972 4.550 0.001 0.000 0.252 250 Y C -0.136 175.602 175.900 -0.269 0.000 1.097 250 Y CA -0.726 57.268 58.100 -0.176 0.000 1.250 250 Y CB 0.203 38.631 38.460 -0.054 0.000 1.245 250 Y HN 0.483 nan 8.280 nan 0.000 0.522 251 D N -1.643 118.263 120.400 -0.822 0.000 2.692 251 D HA 0.132 4.772 4.640 0.001 0.000 0.303 251 D C 0.435 176.405 176.300 -0.550 0.000 1.278 251 D CA -0.668 53.060 54.000 -0.452 0.000 0.852 251 D CB 0.573 41.342 40.800 -0.051 0.000 1.375 251 D HN -0.073 nan 8.370 nan 0.000 0.453 252 M N 0.451 119.965 119.600 -0.143 0.000 2.202 252 M HA 0.001 4.481 4.480 0.001 0.000 0.262 252 M C 1.137 177.365 176.300 -0.119 0.000 1.063 252 M CA 1.606 56.876 55.300 -0.051 0.000 1.097 252 M CB -0.801 31.831 32.600 0.054 0.000 1.382 252 M HN 0.403 nan 8.290 nan 0.000 0.413 253 N N -0.781 117.837 118.700 -0.137 0.000 2.250 253 N HA -0.048 4.692 4.740 0.001 0.000 0.181 253 N C 1.708 177.137 175.510 -0.136 0.000 1.017 253 N CA 1.644 54.632 53.050 -0.103 0.000 0.866 253 N CB -0.496 37.960 38.487 -0.052 0.000 0.985 253 N HN 0.488 nan 8.380 nan 0.000 0.429 254 S N 0.826 116.350 115.700 -0.293 0.000 2.406 254 S HA -0.040 4.430 4.470 0.001 0.000 0.228 254 S C 2.006 176.571 174.600 -0.058 0.000 1.020 254 S CA 0.316 58.393 58.200 -0.204 0.000 0.965 254 S CB -0.520 62.287 63.200 -0.656 0.000 0.798 254 S HN 0.214 nan 8.310 nan 0.000 0.488 255 L N 1.713 122.800 121.223 -0.227 0.000 1.989 255 L HA 0.022 4.362 4.340 0.001 0.000 0.211 255 L C 2.531 179.341 176.870 -0.099 0.000 1.071 255 L CA 2.298 57.056 54.840 -0.137 0.000 0.749 255 L CB -0.723 41.270 42.059 -0.111 0.000 0.890 255 L HN 0.436 nan 8.230 nan 0.000 0.431 256 M N -1.104 118.445 119.600 -0.086 0.000 2.106 256 M HA -0.289 4.192 4.480 0.001 0.000 0.259 256 M C 2.347 178.586 176.300 -0.101 0.000 1.068 256 M CA 2.657 57.913 55.300 -0.073 0.000 1.100 256 M CB -0.166 32.404 32.600 -0.050 0.000 1.351 256 M HN 0.582 nan 8.290 nan 0.000 0.404 257 M N -0.466 119.077 119.600 -0.094 0.000 2.156 257 M HA -0.001 4.480 4.480 0.001 0.000 0.264 257 M C 1.809 177.892 176.300 -0.361 0.000 1.067 257 M CA 2.007 57.232 55.300 -0.125 0.000 1.131 257 M CB -0.529 32.083 32.600 0.020 0.000 1.368 257 M HN 0.339 nan 8.290 nan 0.000 0.416 258 G N 0.076 108.531 108.800 -0.575 0.000 2.625 258 G HA2 -0.143 3.817 3.960 0.001 0.000 0.214 258 G HA3 -0.143 3.817 3.960 0.001 0.000 0.214 258 G C 0.677 175.252 174.900 -0.543 0.000 1.132 258 G CA 0.248 44.675 45.100 -1.122 0.000 0.782 258 G HN 0.625 nan 8.290 nan 0.000 0.538 259 E N 1.325 121.336 120.200 -0.315 0.000 2.379 259 E HA 0.045 4.395 4.350 0.001 0.000 0.209 259 E C -0.192 176.301 176.600 -0.179 0.000 1.284 259 E CA -0.090 56.189 56.400 -0.201 0.000 1.333 259 E CB 0.162 29.779 29.700 -0.137 0.000 1.307 259 E HN 0.375 nan 8.360 nan 0.000 0.441 260 D N 1.260 121.529 120.400 -0.218 0.000 2.788 260 D HA 0.026 4.666 4.640 0.001 0.000 0.289 260 D C 0.808 177.028 176.300 -0.133 0.000 1.340 260 D CA 0.032 53.938 54.000 -0.156 0.000 0.831 260 D CB 0.514 41.224 40.800 -0.151 0.000 1.103 260 D HN 0.119 nan 8.370 nan 0.000 0.476 261 K N -0.009 120.314 120.400 -0.128 0.000 2.055 261 K HA 0.003 4.323 4.320 0.001 0.000 0.128 261 K C -0.154 176.397 176.600 -0.082 0.000 1.918 261 K CA -0.067 56.167 56.287 -0.089 0.000 0.985 261 K CB -1.161 31.295 32.500 -0.074 0.000 1.971 261 K HN 0.349 nan 8.250 nan 0.000 0.385 276 E N 0.404 120.579 120.200 -0.042 0.000 2.397 276 E HA 0.105 4.456 4.350 0.001 0.000 0.254 276 E C 0.507 177.059 176.600 -0.080 0.000 1.231 276 E CA -0.307 56.056 56.400 -0.062 0.000 0.954 276 E CB 1.103 30.750 29.700 -0.087 0.000 1.024 276 E HN 0.322 nan 8.360 nan 0.000 0.481 277 V N 1.097 120.967 119.914 -0.074 0.000 2.407 277 V HA -0.081 4.039 4.120 0.001 0.000 0.245 277 V C 2.181 178.203 176.094 -0.121 0.000 1.041 277 V CA 2.154 64.421 62.300 -0.055 0.000 1.040 277 V CB -0.783 31.045 31.823 0.008 0.000 0.671 277 V HN 0.806 nan 8.190 nan 0.000 0.455 278 A N 0.279 122.969 122.820 -0.217 0.000 1.948 278 A HA -0.181 4.139 4.320 0.001 0.000 0.220 278 A C 2.133 179.390 177.584 -0.544 0.000 1.177 278 A CA 2.485 54.296 52.037 -0.376 0.000 0.636 278 A CB -0.697 18.000 19.000 -0.504 0.000 0.815 278 A HN 0.663 nan 8.150 nan 0.000 0.449 279 I N -1.623 118.635 120.570 -0.521 0.000 2.277 279 I HA -0.158 4.013 4.170 0.001 0.000 0.243 279 I C 2.669 178.776 176.117 -0.017 0.000 1.094 279 I CA 1.009 62.122 61.300 -0.310 0.000 1.393 279 I CB -0.283 37.610 38.000 -0.178 0.000 1.078 279 I HN 0.202 nan 8.210 nan 0.000 0.417 280 R N 0.652 121.122 120.500 -0.051 0.000 2.152 280 R HA -0.103 4.237 4.340 0.001 0.000 0.232 280 R C 2.242 178.522 176.300 -0.033 0.000 1.117 280 R CA 1.261 57.346 56.100 -0.026 0.000 0.981 280 R CB -0.266 30.014 30.300 -0.034 0.000 0.870 280 R HN 0.370 nan 8.270 nan 0.000 0.451 281 I N -0.275 120.282 120.570 -0.022 0.000 2.163 281 I HA -0.281 3.890 4.170 0.001 0.000 0.240 281 I C 2.128 178.234 176.117 -0.018 0.000 1.081 281 I CA 1.108 62.399 61.300 -0.015 0.000 1.353 281 I CB -0.328 37.668 38.000 -0.007 0.000 1.054 281 I HN 0.102 nan 8.210 nan 0.000 0.407 282 F N 2.421 122.333 119.950 -0.063 0.000 2.091 282 F HA -0.290 4.238 4.527 0.001 0.000 0.299 282 F C 2.671 178.397 175.800 -0.124 0.000 1.103 282 F CA 1.694 59.615 58.000 -0.131 0.000 1.228 282 F CB -0.549 38.478 39.000 0.045 0.000 0.984 282 F HN 0.121 nan 8.300 nan 0.000 0.477 283 Q N 1.008 120.581 119.800 -0.378 0.000 2.181 283 Q HA -0.030 4.310 4.340 0.001 0.000 0.205 283 Q C 1.685 177.428 176.000 -0.429 0.000 0.980 283 Q CA 1.048 56.559 55.803 -0.487 0.000 0.862 283 Q CB -1.467 27.182 28.738 -0.148 0.000 0.905 283 Q HN 0.498 nan 8.270 nan 0.000 0.429 287 F N 3.244 122.761 119.950 -0.722 0.000 2.063 287 F HA -0.203 4.325 4.527 0.001 0.000 0.298 287 F C 2.416 178.115 175.800 -0.167 0.000 1.109 287 F CA 2.652 60.406 58.000 -0.411 0.000 1.212 287 F CB -0.086 38.774 39.000 -0.234 0.000 0.973 287 F HN 0.157 nan 8.300 nan 0.000 0.480 288 R N 0.767 121.324 120.500 0.096 0.000 2.096 288 R HA -0.094 4.247 4.340 0.001 0.000 0.235 288 R C 2.232 178.446 176.300 -0.143 0.000 1.127 288 R CA 1.961 58.072 56.100 0.019 0.000 0.968 288 R CB -1.187 29.171 30.300 0.097 0.000 0.861 288 R HN 0.344 nan 8.270 nan 0.000 0.440 289 S N -0.292 115.311 115.700 -0.161 0.000 2.359 289 S HA -0.150 4.320 4.470 0.001 0.000 0.223 289 S C 1.929 176.409 174.600 -0.200 0.000 1.039 289 S CA 1.582 59.667 58.200 -0.192 0.000 1.042 289 S CB -0.496 62.586 63.200 -0.197 0.000 0.915 289 S HN 0.186 nan 8.310 nan 0.000 0.439 290 V N 1.710 121.507 119.914 -0.195 0.000 2.324 290 V HA -0.235 3.885 4.120 0.001 0.000 0.250 290 V C 2.412 178.377 176.094 -0.214 0.000 1.060 290 V CA 1.843 64.050 62.300 -0.156 0.000 1.042 290 V CB -0.634 31.166 31.823 -0.039 0.000 0.650 290 V HN 0.495 nan 8.190 nan 0.000 0.450 291 E N -0.286 119.719 120.200 -0.325 0.000 2.051 291 E HA -0.211 4.140 4.350 0.001 0.000 0.192 291 E C 2.307 178.819 176.600 -0.147 0.000 0.991 291 E CA 1.340 57.580 56.400 -0.267 0.000 0.799 291 E CB -0.292 29.227 29.700 -0.302 0.000 0.748 291 E HN 0.611 nan 8.360 nan 0.000 0.449 292 A N 0.697 123.442 122.820 -0.124 0.000 1.969 292 A HA -0.116 4.204 4.320 0.001 0.000 0.218 292 A C 2.423 179.972 177.584 -0.060 0.000 1.169 292 A CA 0.850 52.850 52.037 -0.062 0.000 0.635 292 A CB -0.501 18.454 19.000 -0.074 0.000 0.810 292 A HN 0.117 nan 8.150 nan 0.000 0.445 293 V N -0.141 119.707 119.914 -0.109 0.000 2.282 293 V HA -0.372 3.749 4.120 0.001 0.000 0.249 293 V C 2.596 178.650 176.094 -0.067 0.000 1.057 293 V CA 2.500 64.743 62.300 -0.096 0.000 1.032 293 V CB -0.846 30.913 31.823 -0.107 0.000 0.645 293 V HN 0.674 nan 8.190 nan 0.000 0.447 294 Q N -0.944 118.808 119.800 -0.080 0.000 2.311 294 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 294 Q C 2.213 178.155 176.000 -0.096 0.000 0.954 294 Q CA 0.989 56.744 55.803 -0.080 0.000 0.885 294 Q CB -0.016 28.670 28.738 -0.087 0.000 0.963 294 Q HN 0.716 nan 8.270 nan 0.000 0.471 295 E N 0.374 120.519 120.200 -0.092 0.000 2.046 295 E HA -0.140 4.210 4.350 0.001 0.000 0.190 295 E C 1.805 178.286 176.600 -0.199 0.000 0.982 295 E CA 0.868 57.153 56.400 -0.192 0.000 0.800 295 E CB -0.013 29.615 29.700 -0.121 0.000 0.756 295 E HN 0.343 nan 8.360 nan 0.000 0.449 296 I N 1.167 121.777 120.570 0.066 0.000 2.264 296 I HA -0.277 3.894 4.170 0.001 0.000 0.248 296 I C 2.368 178.506 176.117 0.035 0.000 1.111 296 I CA 1.127 62.533 61.300 0.176 0.000 1.382 296 I CB -0.428 37.652 38.000 0.134 0.000 1.060 296 I HN 0.120 nan 8.210 nan 0.000 0.418 297 T N 0.004 114.537 114.554 -0.034 0.000 2.777 297 T HA -0.139 4.211 4.350 0.001 0.000 0.266 297 T C 1.860 176.503 174.700 -0.095 0.000 1.040 297 T CA 1.128 63.191 62.100 -0.062 0.000 1.141 297 T CB -0.132 68.712 68.868 -0.040 0.000 0.868 297 T HN 0.276 nan 8.240 nan 0.000 0.444 298 E N 0.328 120.463 120.200 -0.108 0.000 2.106 298 E HA -0.090 4.261 4.350 0.001 0.000 0.192 298 E C 1.871 178.393 176.600 -0.131 0.000 0.984 298 E CA 0.903 57.230 56.400 -0.121 0.000 0.806 298 E CB -0.390 29.223 29.700 -0.146 0.000 0.750 298 E HN 0.615 nan 8.360 nan 0.000 0.458 299 Y N 1.376 121.507 120.300 -0.282 0.000 2.181 299 Y HA -0.179 4.371 4.550 0.001 0.000 0.288 299 Y C 2.224 178.008 175.900 -0.193 0.000 1.146 299 Y CA 1.522 59.480 58.100 -0.237 0.000 1.164 299 Y CB -0.535 37.794 38.460 -0.219 0.000 0.982 299 Y HN -0.002 nan 8.280 nan 0.000 0.515 300 A N 0.500 123.067 122.820 -0.421 0.000 1.940 300 A HA -0.240 4.080 4.320 0.001 0.000 0.219 300 A C 2.168 179.260 177.584 -0.819 0.000 1.176 300 A CA 2.059 53.615 52.037 -0.802 0.000 0.631 300 A CB -0.611 17.803 19.000 -0.978 0.000 0.814 300 A HN 0.570 nan 8.150 nan 0.000 0.446 301 K N 0.359 120.514 120.400 -0.408 0.000 2.209 301 K HA -0.104 4.216 4.320 0.001 0.000 0.204 301 K C 2.221 178.784 176.600 -0.061 0.000 1.048 301 K CA 1.420 57.653 56.287 -0.090 0.000 0.940 301 K CB -0.165 32.335 32.500 -0.001 0.000 0.729 301 K HN 0.662 nan 8.250 nan 0.000 0.451 302 S N 0.876 116.476 115.700 -0.167 0.000 2.461 302 S HA -0.003 4.468 4.470 0.001 0.000 0.228 302 S C 0.894 175.512 174.600 0.030 0.000 1.005 302 S CA -0.075 58.093 58.200 -0.054 0.000 0.942 302 S CB -0.399 62.720 63.200 -0.134 0.000 0.776 302 S HN 0.120 nan 8.310 nan 0.000 0.514 303 I N 3.622 124.089 120.570 -0.171 0.000 2.664 303 I HA 0.141 4.311 4.170 0.001 0.000 0.284 303 I C -2.393 173.765 176.117 0.067 0.000 1.154 303 I CA -1.784 59.476 61.300 -0.067 0.000 1.402 303 I CB 0.117 38.009 38.000 -0.179 0.000 1.395 303 I HN 0.076 nan 8.210 nan 0.000 0.545 304 P HA 0.022 nan 4.420 nan 0.000 0.263 304 P C 0.874 178.210 177.300 0.060 0.000 1.195 304 P CA 0.747 63.861 63.100 0.022 0.000 0.762 304 P CB 0.693 32.364 31.700 -0.048 0.000 0.799 305 G N 2.859 111.696 108.800 0.061 0.000 2.279 305 G HA2 -0.374 3.587 3.960 0.001 0.000 0.223 305 G HA3 -0.374 3.587 3.960 0.001 0.000 0.223 305 G C 0.910 175.853 174.900 0.072 0.000 1.015 305 G CA 0.168 45.300 45.100 0.052 0.000 0.621 305 G HN 0.480 nan 8.290 nan 0.000 0.506 306 F N 2.427 122.366 119.950 -0.017 0.000 2.095 306 F HA -0.082 4.445 4.527 0.000 0.000 0.298 306 F C 2.819 178.609 175.800 -0.015 0.000 1.104 306 F CA 3.531 61.520 58.000 -0.018 0.000 1.232 306 F CB -0.279 38.701 39.000 -0.033 0.000 0.987 306 F HN 0.511 nan 8.300 nan 0.000 0.475 307 V N -1.777 118.201 119.914 0.108 0.000 2.759 307 V HA -0.198 3.922 4.120 0.001 0.000 0.256 307 V C 1.366 177.416 176.094 -0.073 0.000 1.080 307 V CA 2.209 64.518 62.300 0.015 0.000 1.101 307 V CB -1.398 30.476 31.823 0.086 0.000 0.698 307 V HN 0.442 nan 8.190 nan 0.000 0.477 308 N N 0.470 119.134 118.700 -0.061 0.000 2.461 308 N HA 0.259 5.000 4.740 0.001 0.000 0.188 308 N C 0.283 175.736 175.510 -0.096 0.000 1.134 308 N CA -0.105 52.909 53.050 -0.060 0.000 0.878 308 N CB -0.079 38.389 38.487 -0.031 0.000 0.972 308 N HN 0.469 nan 8.380 nan 0.000 0.456 309 L N 0.682 121.802 121.223 -0.171 0.000 2.436 309 L HA 0.080 4.421 4.340 0.001 0.000 0.265 309 L C 0.751 177.523 176.870 -0.164 0.000 1.168 309 L CA -0.643 54.085 54.840 -0.187 0.000 0.815 309 L CB 0.316 42.196 42.059 -0.298 0.000 1.109 309 L HN 0.149 nan 8.230 nan 0.000 0.462 310 D N 1.325 121.654 120.400 -0.118 0.000 2.658 310 D HA -0.112 4.528 4.640 0.001 0.000 0.230 310 D C 0.877 177.111 176.300 -0.110 0.000 1.118 310 D CA 0.050 53.995 54.000 -0.091 0.000 0.848 310 D CB 0.948 41.709 40.800 -0.065 0.000 1.160 310 D HN 0.299 nan 8.370 nan 0.000 0.497 311 L N 4.904 126.078 121.223 -0.083 0.000 2.043 311 L HA -0.237 4.104 4.340 0.001 0.000 0.212 311 L C 2.186 179.022 176.870 -0.057 0.000 1.075 311 L CA 1.406 56.202 54.840 -0.074 0.000 0.752 311 L CB -0.681 41.352 42.059 -0.044 0.000 0.891 311 L HN 0.523 nan 8.230 nan 0.000 0.432 312 N N -0.572 118.104 118.700 -0.040 0.000 2.223 312 N HA -0.167 4.574 4.740 0.001 0.000 0.185 312 N C 1.396 176.896 175.510 -0.018 0.000 1.016 312 N CA 1.334 54.373 53.050 -0.019 0.000 0.863 312 N CB -0.232 38.249 38.487 -0.010 0.000 0.983 312 N HN 0.386 nan 8.380 nan 0.000 0.429 313 D N 1.181 121.552 120.400 -0.048 0.000 2.123 313 D HA -0.057 4.583 4.640 0.001 0.000 0.200 313 D C 2.042 178.298 176.300 -0.075 0.000 0.976 313 D CA 0.685 54.656 54.000 -0.050 0.000 0.831 313 D CB -0.169 40.587 40.800 -0.074 0.000 0.974 313 D HN 0.314 nan 8.370 nan 0.000 0.469 314 Q N 0.242 119.931 119.800 -0.185 0.000 2.062 314 Q HA -0.156 4.185 4.340 0.001 0.000 0.209 314 Q C 2.323 178.355 176.000 0.053 0.000 0.996 314 Q CA 1.337 57.008 55.803 -0.219 0.000 0.859 314 Q CB -0.280 28.274 28.738 -0.306 0.000 0.920 314 Q HN 0.179 nan 8.270 nan 0.000 0.415 315 V N 0.544 120.475 119.914 0.029 0.000 2.343 315 V HA -0.261 3.859 4.120 0.001 0.000 0.247 315 V C 2.246 178.380 176.094 0.066 0.000 1.051 315 V CA 2.187 64.518 62.300 0.051 0.000 1.036 315 V CB -0.847 30.989 31.823 0.021 0.000 0.654 315 V HN 0.447 nan 8.190 nan 0.000 0.451 316 T N 0.325 114.928 114.554 0.081 0.000 2.746 316 T HA -0.110 4.241 4.350 0.001 0.000 0.267 316 T C 1.876 176.712 174.700 0.226 0.000 1.039 316 T CA 1.495 63.690 62.100 0.159 0.000 1.142 316 T CB -0.274 68.693 68.868 0.165 0.000 0.866 316 T HN 0.296 nan 8.240 nan 0.000 0.444 317 L N 0.387 121.718 121.223 0.181 0.000 2.017 317 L HA -0.071 4.269 4.340 0.001 0.000 0.208 317 L C 2.494 179.481 176.870 0.195 0.000 1.073 317 L CA 1.263 56.229 54.840 0.209 0.000 0.745 317 L CB -0.611 41.600 42.059 0.253 0.000 0.894 317 L HN 0.263 nan 8.230 nan 0.000 0.432 318 L N -0.198 121.134 121.223 0.183 0.000 2.056 318 L HA -0.224 4.116 4.340 0.001 0.000 0.207 318 L C 2.705 179.600 176.870 0.041 0.000 1.078 318 L CA 1.245 56.149 54.840 0.107 0.000 0.749 318 L CB -0.560 41.561 42.059 0.104 0.000 0.901 318 L HN 0.273 nan 8.230 nan 0.000 0.433 319 K N 0.145 120.547 120.400 0.004 0.000 2.059 319 K HA -0.249 4.071 4.320 0.001 0.000 0.212 319 K C 1.811 178.302 176.600 -0.182 0.000 1.050 319 K CA 2.061 58.260 56.287 -0.147 0.000 0.927 319 K CB -0.236 32.089 32.500 -0.290 0.000 0.714 319 K HN 0.263 nan 8.250 nan 0.000 0.447 320 Y N -1.429 118.896 120.300 0.041 0.000 2.462 320 Y HA 0.201 4.751 4.550 0.001 0.000 0.261 320 Y C 1.994 177.906 175.900 0.019 0.000 1.146 320 Y CA 0.194 58.312 58.100 0.032 0.000 1.283 320 Y CB 1.048 39.521 38.460 0.021 0.000 1.090 320 Y HN 0.239 nan 8.280 nan 0.000 0.526 321 G N -0.763 108.115 108.800 0.130 0.000 2.762 321 G HA2 -0.047 3.914 3.960 0.001 0.000 0.209 321 G HA3 -0.047 3.914 3.960 0.001 0.000 0.209 321 G C 1.542 176.433 174.900 -0.015 0.000 1.134 321 G CA 0.700 45.834 45.100 0.056 0.000 0.781 321 G HN 0.241 nan 8.290 nan 0.000 0.528 322 V N -0.970 118.925 119.914 -0.031 0.000 2.332 322 V HA -0.213 3.907 4.120 0.001 0.000 0.248 322 V C 2.263 178.206 176.094 -0.252 0.000 1.055 322 V CA 2.300 64.525 62.300 -0.125 0.000 1.038 322 V CB -1.239 30.495 31.823 -0.148 0.000 0.651 322 V HN 0.332 nan 8.190 nan 0.000 0.450 323 H N 0.836 119.751 119.070 -0.257 0.000 2.353 323 H HA -0.072 4.484 4.556 0.001 0.000 0.300 323 H C 2.452 177.431 175.328 -0.582 0.000 1.090 323 H CA 2.255 58.011 56.048 -0.487 0.000 1.327 323 H CB -0.108 29.429 29.762 -0.374 0.000 1.383 323 H HN 0.550 nan 8.280 nan 0.000 0.508 324 E N 0.063 120.147 120.200 -0.193 0.000 2.077 324 E HA -0.151 4.199 4.350 0.001 0.000 0.193 324 E C 2.055 178.528 176.600 -0.212 0.000 0.989 324 E CA 1.228 57.521 56.400 -0.179 0.000 0.800 324 E CB 0.013 29.648 29.700 -0.107 0.000 0.746 324 E HN 0.490 nan 8.360 nan 0.000 0.452 325 I N 0.805 121.254 120.570 -0.203 0.000 2.315 325 I HA -0.233 3.937 4.170 0.001 0.000 0.248 325 I C 2.352 178.346 176.117 -0.205 0.000 1.117 325 I CA 0.875 62.068 61.300 -0.179 0.000 1.404 325 I CB -0.318 37.608 38.000 -0.124 0.000 1.071 325 I HN 0.141 nan 8.210 nan 0.000 0.419 326 I N 0.322 120.713 120.570 -0.299 0.000 2.163 326 I HA -0.362 3.809 4.170 0.001 0.000 0.243 326 I C 2.514 178.538 176.117 -0.155 0.000 1.085 326 I CA 2.065 63.179 61.300 -0.310 0.000 1.347 326 I CB -0.517 37.169 38.000 -0.523 0.000 1.044 326 I HN 0.212 nan 8.210 nan 0.000 0.408 327 Y N 0.261 120.455 120.300 -0.177 0.000 2.314 327 Y HA -0.191 4.359 4.550 0.001 0.000 0.293 327 Y C 2.878 178.688 175.900 -0.150 0.000 1.129 327 Y CA 0.723 58.704 58.100 -0.200 0.000 1.201 327 Y CB -0.509 37.759 38.460 -0.320 0.000 0.999 327 Y HN 0.145 nan 8.280 nan 0.000 0.541 328 T N 0.547 115.081 114.554 -0.033 0.000 2.684 328 T HA -0.222 4.129 4.350 0.001 0.000 0.267 328 T C 1.775 176.483 174.700 0.013 0.000 1.036 328 T CA 1.581 63.641 62.100 -0.067 0.000 1.148 328 T CB -0.269 68.570 68.868 -0.049 0.000 0.863 328 T HN 0.323 nan 8.240 nan 0.000 0.436 329 M N 0.022 119.611 119.600 -0.019 0.000 2.349 329 M HA 0.108 4.588 4.480 0.001 0.000 0.266 329 M C 2.171 178.482 176.300 0.018 0.000 1.076 329 M CA 0.642 55.924 55.300 -0.029 0.000 1.126 329 M CB -0.358 32.131 32.600 -0.185 0.000 1.392 329 M HN 0.154 nan 8.290 nan 0.000 0.440 330 L N 1.217 122.462 121.223 0.037 0.000 2.083 330 L HA -0.054 4.287 4.340 0.001 0.000 0.209 330 L C 2.609 179.528 176.870 0.081 0.000 1.083 330 L CA 1.929 56.799 54.840 0.049 0.000 0.752 330 L CB -0.895 41.196 42.059 0.054 0.000 0.899 330 L HN 0.227 nan 8.230 nan 0.000 0.433 331 A N -1.625 121.278 122.820 0.138 0.000 1.986 331 A HA -0.252 4.068 4.320 0.001 0.000 0.220 331 A C 2.409 180.102 177.584 0.183 0.000 1.171 331 A CA 2.085 54.232 52.037 0.184 0.000 0.640 331 A CB -0.920 18.232 19.000 0.254 0.000 0.811 331 A HN 0.523 nan 8.150 nan 0.000 0.451 332 S N -0.667 115.134 115.700 0.169 0.000 2.447 332 S HA 0.030 4.500 4.470 0.001 0.000 0.233 332 S C 1.266 175.944 174.600 0.130 0.000 1.006 332 S CA 1.026 59.317 58.200 0.152 0.000 0.957 332 S CB -0.228 63.053 63.200 0.134 0.000 0.773 332 S HN 0.552 nan 8.310 nan 0.000 0.507 333 L N 0.109 121.402 121.223 0.118 0.000 2.700 333 L HA 0.383 4.723 4.340 0.001 0.000 0.234 333 L C 0.021 176.993 176.870 0.170 0.000 1.156 333 L CA 0.107 55.023 54.840 0.128 0.000 0.946 333 L CB -0.197 41.918 42.059 0.093 0.000 1.216 333 L HN 0.234 nan 8.230 nan 0.000 0.493 334 M N 0.522 120.230 119.600 0.180 0.000 2.602 334 M HA 0.356 4.836 4.480 0.001 0.000 0.312 334 M C -0.778 175.687 176.300 0.275 0.000 1.181 334 M CA -0.554 54.896 55.300 0.249 0.000 0.910 334 M CB 2.369 35.081 32.600 0.186 0.000 1.723 334 M HN 0.044 nan 8.290 nan 0.000 0.459 335 N N 0.357 119.267 118.700 0.350 0.000 3.038 335 N HA 0.365 5.105 4.740 0.001 0.000 0.307 335 N C -0.182 175.491 175.510 0.273 0.000 1.441 335 N CA -1.029 52.181 53.050 0.266 0.000 0.772 335 N CB 0.378 38.988 38.487 0.204 0.000 1.651 335 N HN 0.601 nan 8.380 nan 0.000 0.593 336 K N -1.366 119.131 120.400 0.162 0.000 2.360 336 K HA -0.112 4.209 4.320 0.001 0.000 0.201 336 K C -0.441 176.146 176.600 -0.020 0.000 1.046 336 K CA 1.528 57.862 56.287 0.079 0.000 0.940 336 K CB -0.213 32.316 32.500 0.049 0.000 0.748 336 K HN 0.450 nan 8.250 nan 0.000 0.465 337 D N 0.447 120.900 120.400 0.088 0.000 2.392 337 D HA 0.145 4.786 4.640 0.001 0.000 0.206 337 D C 0.955 177.319 176.300 0.107 0.000 1.046 337 D CA 0.929 54.991 54.000 0.104 0.000 0.865 337 D CB 1.138 42.073 40.800 0.225 0.000 0.969 337 D HN 0.459 nan 8.370 nan 0.000 0.509 338 G N -0.336 108.576 108.800 0.186 0.000 2.336 338 G HA2 0.329 4.290 3.960 0.001 0.000 0.286 338 G HA3 0.329 4.290 3.960 0.001 0.000 0.286 338 G C -2.087 172.906 174.900 0.156 0.000 1.269 338 G CA -0.226 44.836 45.100 -0.062 0.000 0.873 338 G HN 0.062 nan 8.290 nan 0.000 0.494 339 V N 0.337 120.092 119.914 -0.266 0.000 2.808 339 V HA 0.677 4.798 4.120 0.001 0.000 0.308 339 V C -0.330 175.744 176.094 -0.033 0.000 1.099 339 V CA -0.858 61.444 62.300 0.003 0.000 0.920 339 V CB 1.582 33.409 31.823 0.005 0.000 1.014 339 V HN 0.816 nan 8.190 nan 0.000 0.425 340 L N 6.744 128.080 121.223 0.189 0.000 2.456 340 L HA 0.470 4.810 4.340 0.001 0.000 0.272 340 L C 0.150 177.089 176.870 0.116 0.000 1.189 340 L CA 0.234 55.203 54.840 0.216 0.000 0.846 340 L CB 0.882 43.071 42.059 0.216 0.000 1.111 340 L HN 0.710 nan 8.230 nan 0.000 0.475 341 I N -2.035 118.605 120.570 0.117 0.000 3.343 341 I HA 0.454 4.625 4.170 0.001 0.000 0.315 341 I C 0.294 176.459 176.117 0.081 0.000 1.153 341 I CA -0.996 60.351 61.300 0.079 0.000 0.952 341 I CB 1.919 39.956 38.000 0.061 0.000 1.287 341 I HN 0.461 nan 8.210 nan 0.000 0.472 342 S N 1.591 117.326 115.700 0.059 0.000 3.447 342 S HA -0.186 4.284 4.470 0.001 0.000 0.371 342 S C 0.378 175.015 174.600 0.062 0.000 0.951 342 S CA 1.501 59.731 58.200 0.051 0.000 1.269 342 S CB -1.534 61.683 63.200 0.030 0.000 0.919 342 S HN 0.933 nan 8.310 nan 0.000 0.516 343 E N -1.650 118.590 120.200 0.068 0.000 2.539 343 E HA -0.245 4.105 4.350 0.001 0.000 0.253 343 E C 0.921 177.564 176.600 0.071 0.000 1.145 343 E CA 0.941 57.379 56.400 0.063 0.000 0.738 343 E CB -1.837 27.895 29.700 0.053 0.000 1.308 343 E HN 1.458 nan 8.360 nan 0.000 0.409 344 G N -0.550 108.304 108.800 0.089 0.000 2.157 344 G HA2 -0.416 3.544 3.960 0.001 0.000 0.248 344 G HA3 -0.416 3.544 3.960 0.001 0.000 0.248 344 G C 0.608 175.576 174.900 0.114 0.000 0.979 344 G CA 0.518 45.683 45.100 0.108 0.000 0.650 344 G HN 0.410 nan 8.290 nan 0.000 0.529 345 Q N -0.333 119.528 119.800 0.102 0.000 2.378 345 Q HA 0.287 4.628 4.340 0.001 0.000 0.205 345 Q C 1.538 177.633 176.000 0.157 0.000 0.954 345 Q CA 0.898 56.764 55.803 0.106 0.000 0.901 345 Q CB 0.244 29.025 28.738 0.072 0.000 0.981 345 Q HN 0.662 nan 8.270 nan 0.000 0.483 346 G N -0.471 108.435 108.800 0.176 0.000 2.630 346 G HA2 0.519 4.479 3.960 0.001 0.000 0.296 346 G HA3 0.519 4.479 3.960 0.001 0.000 0.296 346 G C -1.962 173.119 174.900 0.301 0.000 1.285 346 G CA -0.533 44.713 45.100 0.243 0.000 0.958 346 G HN 0.111 nan 8.290 nan 0.000 0.479 347 F N 0.862 120.900 119.950 0.147 0.000 2.579 347 F HA 0.675 5.202 4.527 0.001 0.000 0.325 347 F C -0.507 175.391 175.800 0.163 0.000 1.162 347 F CA -1.055 57.027 58.000 0.138 0.000 0.946 347 F CB 2.080 41.144 39.000 0.107 0.000 1.211 347 F HN 0.445 nan 8.300 nan 0.000 0.447 348 M N 6.177 125.566 119.600 -0.352 0.000 2.238 348 M HA 0.384 4.865 4.480 0.001 0.000 0.350 348 M C -0.319 175.753 176.300 -0.381 0.000 1.138 348 M CA -0.484 54.721 55.300 -0.157 0.000 1.040 348 M CB 1.487 34.125 32.600 0.063 0.000 1.639 348 M HN 0.787 nan 8.290 nan 0.000 0.451 349 T N 0.985 115.501 114.554 -0.063 0.000 2.910 349 T HA 0.282 4.632 4.350 0.001 0.000 0.293 349 T C 0.906 175.608 174.700 0.004 0.000 1.015 349 T CA -0.626 61.455 62.100 -0.032 0.000 1.094 349 T CB 1.337 70.321 68.868 0.193 0.000 0.968 349 T HN 0.925 nan 8.240 nan 0.000 0.521 350 R N 0.740 121.135 120.500 -0.176 0.000 2.091 350 R HA -0.132 4.208 4.340 0.001 0.000 0.238 350 R C 2.111 178.335 176.300 -0.127 0.000 1.136 350 R CA 1.560 57.415 56.100 -0.409 0.000 0.959 350 R CB -0.184 29.648 30.300 -0.778 0.000 0.856 350 R HN 0.734 nan 8.270 nan 0.000 0.437 351 E N -0.115 120.070 120.200 -0.026 0.000 2.106 351 E HA -0.194 4.156 4.350 0.001 0.000 0.192 351 E C 1.656 178.331 176.600 0.125 0.000 0.984 351 E CA 0.961 57.388 56.400 0.045 0.000 0.806 351 E CB -0.321 29.423 29.700 0.073 0.000 0.750 351 E HN 0.339 nan 8.360 nan 0.000 0.458 352 F N 1.433 121.405 119.950 0.037 0.000 2.146 352 F HA -0.111 4.416 4.527 0.001 0.000 0.298 352 F C 2.039 177.874 175.800 0.058 0.000 1.096 352 F CA 0.969 59.001 58.000 0.054 0.000 1.275 352 F CB -0.446 38.588 39.000 0.057 0.000 1.008 352 F HN -0.092 nan 8.300 nan 0.000 0.480 353 L N 0.327 121.423 121.223 -0.211 0.000 2.017 353 L HA -0.240 4.100 4.340 0.001 0.000 0.208 353 L C 2.647 179.454 176.870 -0.106 0.000 1.073 353 L CA 1.768 56.473 54.840 -0.224 0.000 0.745 353 L CB -0.836 41.253 42.059 0.049 0.000 0.894 353 L HN 0.059 nan 8.230 nan 0.000 0.432 354 K N 0.021 120.407 120.400 -0.023 0.000 2.147 354 K HA -0.171 4.149 4.320 0.001 0.000 0.205 354 K C 2.231 178.830 176.600 -0.001 0.000 1.049 354 K CA 1.575 57.869 56.287 0.010 0.000 0.936 354 K CB -0.064 32.443 32.500 0.012 0.000 0.722 354 K HN 0.370 nan 8.250 nan 0.000 0.446 355 S N 0.387 116.075 115.700 -0.020 0.000 2.547 355 S HA -0.016 4.455 4.470 0.001 0.000 0.235 355 S C 0.789 175.376 174.600 -0.021 0.000 0.980 355 S CA 0.011 58.215 58.200 0.006 0.000 0.941 355 S CB -0.348 62.893 63.200 0.069 0.000 0.763 355 S HN 0.130 nan 8.310 nan 0.000 0.532 356 L N 2.876 124.059 121.223 -0.067 0.000 2.426 356 L HA 0.269 4.609 4.340 0.001 0.000 0.271 356 L C 0.992 177.888 176.870 0.042 0.000 1.169 356 L CA -0.774 54.039 54.840 -0.045 0.000 0.836 356 L CB 0.497 42.520 42.059 -0.059 0.000 1.112 356 L HN 0.428 nan 8.230 nan 0.000 0.465 357 R N 3.050 123.576 120.500 0.043 0.000 2.697 357 R HA -0.041 4.299 4.340 0.001 0.000 0.265 357 R C 1.018 177.397 176.300 0.132 0.000 1.009 357 R CA -0.171 55.972 56.100 0.071 0.000 1.099 357 R CB 0.408 30.736 30.300 0.048 0.000 0.965 357 R HN 0.646 nan 8.270 nan 0.000 0.428 358 K N 2.416 122.867 120.400 0.085 0.000 2.108 358 K HA -0.289 4.031 4.320 0.001 0.000 0.217 358 K C -0.971 175.665 176.600 0.060 0.000 0.846 358 K CA 2.861 59.184 56.287 0.060 0.000 1.014 358 K CB -1.424 31.098 32.500 0.037 0.000 0.896 358 K HN 0.661 nan 8.250 nan 0.000 0.552 359 P HA -0.130 nan 4.420 nan 0.000 0.215 359 P C 1.185 178.400 177.300 -0.143 0.000 1.157 359 P CA 1.732 64.777 63.100 -0.092 0.000 0.868 359 P CB -0.121 31.490 31.700 -0.148 0.000 0.788 360 F N -0.789 119.166 119.950 0.008 0.000 2.512 360 F HA 0.188 4.715 4.527 0.001 0.000 0.296 360 F C 2.402 178.250 175.800 0.080 0.000 1.110 360 F CA 0.916 58.971 58.000 0.093 0.000 1.446 360 F CB -1.530 37.518 39.000 0.080 0.000 1.092 360 F HN -0.087 nan 8.300 nan 0.000 0.554 361 G N -0.878 108.034 108.800 0.186 0.000 2.708 361 G HA2 -0.149 3.812 3.960 0.001 0.000 0.210 361 G HA3 -0.149 3.812 3.960 0.001 0.000 0.210 361 G C 1.184 176.134 174.900 0.084 0.000 1.141 361 G CA 0.723 45.884 45.100 0.102 0.000 0.788 361 G HN 0.225 nan 8.290 nan 0.000 0.531 362 D N -1.089 119.352 120.400 0.068 0.000 2.455 362 D HA 0.094 4.734 4.640 0.001 0.000 0.228 362 D C 1.682 178.016 176.300 0.056 0.000 1.070 362 D CA -0.517 53.496 54.000 0.023 0.000 0.881 362 D CB 0.121 40.879 40.800 -0.071 0.000 1.087 362 D HN 0.232 nan 8.370 nan 0.000 0.498 363 F N 0.919 120.851 119.950 -0.029 0.000 2.039 363 F HA -0.328 4.199 4.527 0.001 0.000 0.296 363 F C 2.336 178.144 175.800 0.014 0.000 1.119 363 F CA 1.660 59.645 58.000 -0.024 0.000 1.211 363 F CB 0.066 39.080 39.000 0.024 0.000 0.956 363 F HN -0.067 nan 8.300 nan 0.000 0.496 364 M N -0.418 119.371 119.600 0.316 0.000 2.476 364 M HA -0.033 4.447 4.480 0.001 0.000 0.262 364 M C 1.712 178.123 176.300 0.186 0.000 1.111 364 M CA 0.915 56.316 55.300 0.167 0.000 1.127 364 M CB -0.198 32.477 32.600 0.125 0.000 1.376 364 M HN 0.003 nan 8.290 nan 0.000 0.465 365 E N 0.578 120.946 120.200 0.280 0.000 2.086 365 E HA -0.181 4.169 4.350 0.001 0.000 0.200 365 E C -0.981 175.748 176.600 0.216 0.000 1.012 365 E CA 2.075 58.660 56.400 0.308 0.000 0.812 365 E CB -1.355 28.447 29.700 0.169 0.000 0.743 365 E HN 0.287 nan 8.360 nan 0.000 0.453 366 P HA -0.160 nan 4.420 nan 0.000 0.216 366 P C 0.759 178.088 177.300 0.048 0.000 1.150 366 P CA 1.746 64.879 63.100 0.056 0.000 0.837 366 P CB -0.040 31.651 31.700 -0.015 0.000 0.786 367 K N -1.521 118.852 120.400 -0.046 0.000 2.148 367 K HA -0.065 4.255 4.320 0.001 0.000 0.204 367 K C 1.979 178.589 176.600 0.016 0.000 1.050 367 K CA 1.204 57.419 56.287 -0.120 0.000 0.942 367 K CB -0.942 31.363 32.500 -0.324 0.000 0.724 367 K HN 0.206 nan 8.250 nan 0.000 0.446 368 F N 2.263 122.266 119.950 0.088 0.000 2.163 368 F HA -0.070 4.458 4.527 0.001 0.000 0.297 368 F C 2.306 178.166 175.800 0.101 0.000 1.094 368 F CA 1.139 59.195 58.000 0.093 0.000 1.290 368 F CB -0.319 38.722 39.000 0.067 0.000 1.017 368 F HN 0.095 nan 8.300 nan 0.000 0.483 369 E N -0.573 119.800 120.200 0.288 0.000 2.051 369 E HA -0.238 4.113 4.350 0.001 0.000 0.192 369 E C 2.051 178.765 176.600 0.189 0.000 0.991 369 E CA 1.486 58.005 56.400 0.197 0.000 0.799 369 E CB -0.492 29.302 29.700 0.156 0.000 0.748 369 E HN 0.413 nan 8.360 nan 0.000 0.449 370 F N 1.708 121.704 119.950 0.076 0.000 2.102 370 F HA -0.182 4.345 4.527 0.000 0.000 0.298 370 F C 2.218 178.094 175.800 0.127 0.000 1.105 370 F CA 1.515 59.559 58.000 0.074 0.000 1.239 370 F CB -0.406 38.602 39.000 0.013 0.000 0.991 370 F HN -0.043 nan 8.300 nan 0.000 0.474 371 A N 0.178 123.039 122.820 0.069 0.000 1.908 371 A HA -0.163 4.158 4.320 0.001 0.000 0.218 371 A C 2.341 179.931 177.584 0.010 0.000 1.181 371 A CA 2.130 54.175 52.037 0.015 0.000 0.627 371 A CB -1.485 17.613 19.000 0.165 0.000 0.818 371 A HN 0.342 nan 8.150 nan 0.000 0.445 372 V N 0.087 120.039 119.914 0.064 0.000 2.295 372 V HA -0.277 3.843 4.120 0.001 0.000 0.246 372 V C 2.520 178.604 176.094 -0.017 0.000 1.049 372 V CA 2.385 64.714 62.300 0.050 0.000 1.024 372 V CB -0.603 31.266 31.823 0.077 0.000 0.648 372 V HN 0.555 nan 8.190 nan 0.000 0.447 373 K N -0.921 119.451 120.400 -0.047 0.000 2.009 373 K HA -0.215 4.105 4.320 0.001 0.000 0.210 373 K C 2.136 178.654 176.600 -0.138 0.000 1.049 373 K CA 2.000 58.241 56.287 -0.077 0.000 0.929 373 K CB -0.435 32.035 32.500 -0.049 0.000 0.714 373 K HN 0.411 nan 8.250 nan 0.000 0.440 374 F N 2.853 122.530 119.950 -0.454 0.000 2.134 374 F HA -0.187 4.341 4.527 0.000 0.000 0.299 374 F C 1.766 177.414 175.800 -0.252 0.000 1.097 374 F CA 1.428 59.144 58.000 -0.474 0.000 1.264 374 F CB -0.187 38.288 39.000 -0.875 0.000 1.001 374 F HN 0.045 nan 8.300 nan 0.000 0.479 375 N N 0.585 119.226 118.700 -0.097 0.000 2.381 375 N HA -0.092 4.648 4.740 0.001 0.000 0.182 375 N C 1.911 177.336 175.510 -0.142 0.000 1.025 375 N CA 1.057 54.051 53.050 -0.093 0.000 0.888 375 N CB -0.676 37.826 38.487 0.024 0.000 0.965 375 N HN 0.382 nan 8.380 nan 0.000 0.438 376 A N 0.714 123.450 122.820 -0.140 0.000 2.076 376 A HA -0.061 4.259 4.320 0.001 0.000 0.220 376 A C 2.131 179.614 177.584 -0.169 0.000 1.160 376 A CA 0.787 52.751 52.037 -0.121 0.000 0.653 376 A CB -0.587 18.356 19.000 -0.094 0.000 0.801 376 A HN 0.256 nan 8.150 nan 0.000 0.455 377 L N -1.488 119.566 121.223 -0.282 0.000 2.291 377 L HA -0.050 4.290 4.340 0.001 0.000 0.214 377 L C 0.525 177.223 176.870 -0.287 0.000 1.120 377 L CA 0.796 55.435 54.840 -0.334 0.000 0.799 377 L CB -0.573 41.172 42.059 -0.523 0.000 0.925 377 L HN 0.458 nan 8.230 nan 0.000 0.446 378 E N 0.427 120.491 120.200 -0.225 0.000 2.416 378 E HA -0.195 4.155 4.350 0.001 0.000 0.249 378 E C -0.321 176.236 176.600 -0.071 0.000 1.124 378 E CA -0.066 56.272 56.400 -0.103 0.000 0.732 378 E CB -1.630 28.055 29.700 -0.024 0.000 1.286 378 E HN 0.412 nan 8.360 nan 0.000 0.394 379 L N 1.085 122.196 121.223 -0.187 0.000 2.439 379 L HA 0.161 4.502 4.340 0.001 0.000 0.269 379 L C 1.039 177.920 176.870 0.020 0.000 1.179 379 L CA 0.044 54.816 54.840 -0.114 0.000 0.828 379 L CB 0.176 42.107 42.059 -0.215 0.000 1.106 379 L HN 0.153 nan 8.230 nan 0.000 0.467 380 D N -0.747 119.699 120.400 0.078 0.000 2.569 380 D HA 0.138 4.779 4.640 0.001 0.000 0.266 380 D C 0.282 176.612 176.300 0.050 0.000 1.164 380 D CA -0.640 53.400 54.000 0.066 0.000 1.071 380 D CB 0.627 41.455 40.800 0.047 0.000 1.183 380 D HN 0.336 nan 8.370 nan 0.000 0.613 381 D N -0.688 119.760 120.400 0.080 0.000 2.144 381 D HA -0.161 4.479 4.640 0.001 0.000 0.199 381 D C 1.978 178.233 176.300 -0.075 0.000 0.984 381 D CA 1.936 55.948 54.000 0.020 0.000 0.834 381 D CB -0.302 40.680 40.800 0.303 0.000 0.955 381 D HN 0.493 nan 8.370 nan 0.000 0.465 382 S N 0.559 116.274 115.700 0.025 0.000 2.423 382 S HA -0.131 4.340 4.470 0.001 0.000 0.231 382 S C 1.435 176.032 174.600 -0.005 0.000 1.014 382 S CA 0.868 59.054 58.200 -0.024 0.000 0.965 382 S CB 0.024 63.033 63.200 -0.319 0.000 0.785 382 S HN 0.057 nan 8.310 nan 0.000 0.495 383 D N 1.823 122.227 120.400 0.005 0.000 2.137 383 D HA 0.109 4.750 4.640 0.001 0.000 0.202 383 D C 2.006 178.349 176.300 0.071 0.000 0.970 383 D CA 0.836 54.865 54.000 0.049 0.000 0.837 383 D CB -0.311 40.519 40.800 0.050 0.000 0.981 383 D HN 0.384 nan 8.370 nan 0.000 0.475 384 L N 0.975 122.204 121.223 0.010 0.000 2.109 384 L HA -0.061 4.279 4.340 0.001 0.000 0.207 384 L C 2.614 179.469 176.870 -0.026 0.000 1.086 384 L CA 0.813 55.699 54.840 0.076 0.000 0.760 384 L CB -0.461 41.623 42.059 0.042 0.000 0.910 384 L HN -0.059 nan 8.230 nan 0.000 0.437 385 A N 0.919 123.532 122.820 -0.346 0.000 1.903 385 A HA -0.260 4.061 4.320 0.001 0.000 0.219 385 A C 2.200 179.894 177.584 0.184 0.000 1.191 385 A CA 2.201 54.113 52.037 -0.208 0.000 0.638 385 A CB -0.821 18.083 19.000 -0.160 0.000 0.823 385 A HN 0.414 nan 8.150 nan 0.000 0.451 386 I N -2.425 118.256 120.570 0.185 0.000 2.286 386 I HA -0.147 4.023 4.170 0.001 0.000 0.245 386 I C 2.374 178.662 176.117 0.286 0.000 1.104 386 I CA 1.341 62.785 61.300 0.239 0.000 1.397 386 I CB -0.507 37.616 38.000 0.206 0.000 1.072 386 I HN 0.384 nan 8.210 nan 0.000 0.417 387 F N 2.174 122.205 119.950 0.135 0.000 2.126 387 F HA -0.202 4.325 4.527 0.000 0.000 0.299 387 F C 2.219 178.111 175.800 0.153 0.000 1.096 387 F CA 1.486 59.575 58.000 0.148 0.000 1.255 387 F CB -0.383 38.711 39.000 0.156 0.000 0.997 387 F HN -0.099 nan 8.300 nan 0.000 0.479 388 I N 0.039 120.642 120.570 0.055 0.000 2.252 388 I HA -0.274 3.896 4.170 0.001 0.000 0.245 388 I C 2.667 178.838 176.117 0.090 0.000 1.102 388 I CA 1.219 62.507 61.300 -0.021 0.000 1.385 388 I CB -0.848 37.206 38.000 0.090 0.000 1.064 388 I HN 0.199 nan 8.210 nan 0.000 0.414 389 A N 0.193 123.155 122.820 0.237 0.000 1.940 389 A HA -0.168 4.153 4.320 0.001 0.000 0.219 389 A C 2.419 180.052 177.584 0.082 0.000 1.176 389 A CA 1.776 53.912 52.037 0.164 0.000 0.631 389 A CB -0.961 18.145 19.000 0.176 0.000 0.814 389 A HN 0.256 nan 8.150 nan 0.000 0.446 390 V N 0.308 120.266 119.914 0.073 0.000 2.343 390 V HA -0.271 3.850 4.120 0.001 0.000 0.247 390 V C 2.395 178.482 176.094 -0.012 0.000 1.051 390 V CA 1.985 64.320 62.300 0.059 0.000 1.036 390 V CB -0.644 31.251 31.823 0.120 0.000 0.654 390 V HN 0.591 nan 8.190 nan 0.000 0.451 391 I N -0.422 120.068 120.570 -0.133 0.000 2.286 391 I HA -0.251 3.919 4.170 0.001 0.000 0.248 391 I C 2.266 178.363 176.117 -0.034 0.000 1.115 391 I CA 1.707 62.922 61.300 -0.142 0.000 1.392 391 I CB -0.320 37.521 38.000 -0.265 0.000 1.065 391 I HN 0.266 nan 8.210 nan 0.000 0.418 392 I N 0.422 120.991 120.570 -0.002 0.000 2.252 392 I HA -0.210 3.960 4.170 0.001 0.000 0.245 392 I C 1.107 177.287 176.117 0.105 0.000 1.102 392 I CA 0.914 62.242 61.300 0.047 0.000 1.385 392 I CB -0.112 37.895 38.000 0.011 0.000 1.064 392 I HN 0.144 nan 8.210 nan 0.000 0.414 393 L N 2.104 123.387 121.223 0.099 0.000 2.727 393 L HA 0.174 4.514 4.340 0.001 0.000 0.237 393 L C 0.053 176.968 176.870 0.075 0.000 1.370 393 L CA 0.471 55.380 54.840 0.114 0.000 1.248 393 L CB -1.097 41.033 42.059 0.118 0.000 1.556 393 L HN 0.066 nan 8.230 nan 0.000 0.420 394 S N 0.166 115.903 115.700 0.061 0.000 2.452 394 S HA 0.353 4.823 4.470 0.001 0.000 0.284 394 S C 1.339 175.956 174.600 0.029 0.000 1.171 394 S CA -0.407 57.816 58.200 0.038 0.000 1.064 394 S CB 1.675 64.889 63.200 0.022 0.000 0.967 394 S HN 0.606 nan 8.310 nan 0.000 0.484 395 G N 1.543 110.357 108.800 0.022 0.000 2.920 395 G HA2 -0.034 3.926 3.960 0.001 0.000 0.208 395 G HA3 -0.034 3.926 3.960 0.001 0.000 0.208 395 G C 0.610 175.504 174.900 -0.009 0.000 1.159 395 G CA -0.110 44.996 45.100 0.011 0.000 0.784 395 G HN 0.773 nan 8.290 nan 0.000 0.535 396 D N -0.170 120.218 120.400 -0.021 0.000 2.424 396 D HA 0.052 4.693 4.640 0.001 0.000 0.220 396 D C 0.497 176.739 176.300 -0.096 0.000 1.150 396 D CA -0.525 53.447 54.000 -0.046 0.000 0.831 396 D CB 0.137 40.914 40.800 -0.037 0.000 0.981 396 D HN -0.094 nan 8.370 nan 0.000 0.500 397 R N 1.596 122.034 120.500 -0.104 0.000 2.590 397 R HA 0.290 4.630 4.340 0.001 0.000 0.274 397 R C -2.309 173.844 176.300 -0.245 0.000 1.061 397 R CA -1.880 54.085 56.100 -0.225 0.000 1.081 397 R CB -0.752 29.483 30.300 -0.107 0.000 0.984 397 R HN 0.106 nan 8.270 nan 0.000 0.448 398 P HA 0.053 nan 4.420 nan 0.000 0.264 398 P C 0.587 177.836 177.300 -0.084 0.000 1.193 398 P CA 0.657 63.607 63.100 -0.249 0.000 0.763 398 P CB 0.498 32.004 31.700 -0.324 0.000 0.810 399 G N 1.918 110.699 108.800 -0.031 0.000 2.143 399 G HA2 -0.240 3.721 3.960 0.001 0.000 0.249 399 G HA3 -0.240 3.721 3.960 0.001 0.000 0.249 399 G C 0.014 174.924 174.900 0.016 0.000 0.981 399 G CA -0.471 44.637 45.100 0.014 0.000 0.665 399 G HN 0.450 nan 8.290 nan 0.000 0.528 400 L N -0.222 121.001 121.223 -0.000 0.000 2.461 400 L HA 0.328 4.669 4.340 0.001 0.000 0.272 400 L C 1.992 178.860 176.870 -0.004 0.000 1.197 400 L CA -0.278 54.563 54.840 0.002 0.000 0.836 400 L CB 0.695 42.751 42.059 -0.005 0.000 1.105 400 L HN 0.121 nan 8.230 nan 0.000 0.477 401 L N 1.499 122.718 121.223 -0.008 0.000 2.316 401 L HA 0.133 4.473 4.340 0.001 0.000 0.207 401 L C 0.594 177.456 176.870 -0.013 0.000 1.070 401 L CA 0.440 55.274 54.840 -0.010 0.000 0.820 401 L CB 0.060 42.111 42.059 -0.012 0.000 0.992 401 L HN 0.596 nan 8.230 nan 0.000 0.466 402 N N -0.585 118.104 118.700 -0.018 0.000 2.762 402 N HA 0.152 4.892 4.740 0.001 0.000 0.252 402 N C 0.470 175.971 175.510 -0.015 0.000 1.269 402 N CA -0.078 52.961 53.050 -0.017 0.000 0.799 402 N CB 1.073 39.546 38.487 -0.023 0.000 1.173 402 N HN -0.215 nan 8.380 nan 0.000 0.516 403 V N 1.828 121.736 119.914 -0.009 0.000 2.469 403 V HA -0.260 3.861 4.120 0.001 0.000 0.251 403 V C 2.383 178.477 176.094 -0.000 0.000 1.064 403 V CA 1.686 63.984 62.300 -0.004 0.000 1.066 403 V CB -0.503 31.317 31.823 -0.003 0.000 0.667 403 V HN 0.529 nan 8.190 nan 0.000 0.461 404 K N 1.529 121.928 120.400 -0.002 0.000 2.001 404 K HA -0.216 4.105 4.320 0.001 0.000 0.223 404 K C -0.260 176.343 176.600 0.004 0.000 1.055 404 K CA 2.744 59.032 56.287 0.002 0.000 0.965 404 K CB -1.731 30.768 32.500 -0.001 0.000 0.730 404 K HN 0.409 nan 8.250 nan 0.000 0.449 405 P HA -0.014 nan 4.420 nan 0.000 0.223 405 P C 1.194 178.499 177.300 0.009 0.000 1.151 405 P CA 1.143 64.243 63.100 -0.000 0.000 0.787 405 P CB 0.008 31.700 31.700 -0.014 0.000 0.788 406 I N -0.000 120.575 120.570 0.009 0.000 2.163 406 I HA -0.206 3.964 4.170 0.001 0.000 0.240 406 I C 2.286 178.427 176.117 0.041 0.000 1.081 406 I CA 1.557 62.873 61.300 0.026 0.000 1.353 406 I CB -0.577 37.435 38.000 0.021 0.000 1.054 406 I HN -0.040 nan 8.210 nan 0.000 0.407 407 E N 0.562 120.781 120.200 0.032 0.000 2.204 407 E HA -0.204 4.146 4.350 0.001 0.000 0.194 407 E C 1.611 178.236 176.600 0.041 0.000 0.989 407 E CA 0.948 57.371 56.400 0.038 0.000 0.824 407 E CB -0.046 29.672 29.700 0.030 0.000 0.756 407 E HN 0.444 nan 8.360 nan 0.000 0.477 408 D N 0.875 121.294 120.400 0.033 0.000 2.104 408 D HA -0.152 4.488 4.640 0.001 0.000 0.194 408 D C 1.925 178.250 176.300 0.042 0.000 0.994 408 D CA 0.976 54.995 54.000 0.032 0.000 0.830 408 D CB -0.179 40.634 40.800 0.022 0.000 0.959 408 D HN 0.207 nan 8.370 nan 0.000 0.452 409 I N 0.434 121.032 120.570 0.047 0.000 2.394 409 I HA -0.207 3.963 4.170 0.001 0.000 0.251 409 I C 2.467 178.628 176.117 0.073 0.000 1.136 409 I CA 0.779 62.115 61.300 0.060 0.000 1.425 409 I CB -0.205 37.839 38.000 0.073 0.000 1.079 409 I HN 0.002 nan 8.210 nan 0.000 0.425 410 Q N 0.655 120.500 119.800 0.075 0.000 2.230 410 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 410 Q C 1.454 177.511 176.000 0.095 0.000 0.963 410 Q CA 1.331 57.187 55.803 0.088 0.000 0.866 410 Q CB 0.159 28.946 28.738 0.081 0.000 0.931 410 Q HN 0.452 nan 8.270 nan 0.000 0.452 411 D N 0.208 120.655 120.400 0.079 0.000 2.144 411 D HA -0.121 4.519 4.640 0.001 0.000 0.200 411 D C 1.424 177.768 176.300 0.074 0.000 0.978 411 D CA 0.855 54.902 54.000 0.079 0.000 0.833 411 D CB -0.166 40.670 40.800 0.059 0.000 0.961 411 D HN 0.287 nan 8.370 nan 0.000 0.470 412 N N 0.362 119.100 118.700 0.064 0.000 2.216 412 N HA -0.059 4.681 4.740 0.001 0.000 0.183 412 N C 2.063 177.618 175.510 0.074 0.000 1.017 412 N CA 0.361 53.445 53.050 0.057 0.000 0.861 412 N CB -0.271 38.244 38.487 0.047 0.000 0.986 412 N HN 0.258 nan 8.380 nan 0.000 0.428 413 L N 0.768 122.048 121.223 0.095 0.000 2.056 413 L HA -0.068 4.272 4.340 0.001 0.000 0.207 413 L C 2.319 179.277 176.870 0.147 0.000 1.078 413 L CA 0.838 55.751 54.840 0.122 0.000 0.749 413 L CB -0.483 41.654 42.059 0.130 0.000 0.901 413 L HN 0.066 nan 8.230 nan 0.000 0.433 414 L N -0.800 120.521 121.223 0.163 0.000 2.046 414 L HA -0.238 4.102 4.340 0.001 0.000 0.208 414 L C 2.721 179.655 176.870 0.106 0.000 1.077 414 L CA 1.276 56.255 54.840 0.230 0.000 0.747 414 L CB -0.508 41.714 42.059 0.272 0.000 0.896 414 L HN 0.319 nan 8.230 nan 0.000 0.432 415 Q N -0.336 119.494 119.800 0.050 0.000 2.096 415 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 415 Q C 2.427 178.405 176.000 -0.036 0.000 0.982 415 Q CA 1.772 57.560 55.803 -0.025 0.000 0.850 415 Q CB -0.295 28.442 28.738 -0.001 0.000 0.901 415 Q HN 0.588 nan 8.270 nan 0.000 0.422 416 A N 0.660 123.493 122.820 0.023 0.000 1.898 416 A HA -0.158 4.163 4.320 0.001 0.000 0.216 416 A C 2.031 179.635 177.584 0.034 0.000 1.181 416 A CA 1.074 53.131 52.037 0.033 0.000 0.620 416 A CB -0.591 18.452 19.000 0.070 0.000 0.819 416 A HN 0.347 nan 8.150 nan 0.000 0.442 417 L N 0.181 121.452 121.223 0.079 0.000 2.017 417 L HA -0.161 4.180 4.340 0.001 0.000 0.208 417 L C 2.259 179.129 176.870 -0.000 0.000 1.073 417 L CA 2.709 57.622 54.840 0.122 0.000 0.745 417 L CB -0.692 41.537 42.059 0.283 0.000 0.894 417 L HN 0.601 nan 8.230 nan 0.000 0.432 418 E N -0.780 119.271 120.200 -0.247 0.000 2.070 418 E HA -0.294 4.056 4.350 0.001 0.000 0.197 418 E C 2.196 178.624 176.600 -0.286 0.000 1.004 418 E CA 1.816 57.818 56.400 -0.664 0.000 0.805 418 E CB -0.294 28.817 29.700 -0.981 0.000 0.744 418 E HN 0.452 nan 8.360 nan 0.000 0.451 419 L N 1.069 122.190 121.223 -0.170 0.000 2.141 419 L HA -0.175 4.165 4.340 0.001 0.000 0.209 419 L C 2.405 179.250 176.870 -0.042 0.000 1.094 419 L CA 1.877 56.663 54.840 -0.090 0.000 0.763 419 L CB -0.516 41.507 42.059 -0.060 0.000 0.908 419 L HN 0.153 nan 8.230 nan 0.000 0.437 420 Q N -0.290 119.501 119.800 -0.016 0.000 2.016 420 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 420 Q C 2.074 178.104 176.000 0.049 0.000 0.978 420 Q CA 2.202 58.016 55.803 0.018 0.000 0.833 420 Q CB -0.556 28.208 28.738 0.044 0.000 0.895 420 Q HN 0.591 nan 8.270 nan 0.000 0.427 421 L N 0.180 121.444 121.223 0.068 0.000 2.079 421 L HA -0.183 4.158 4.340 0.001 0.000 0.210 421 L C 2.413 179.346 176.870 0.105 0.000 1.081 421 L CA 1.583 56.498 54.840 0.127 0.000 0.752 421 L CB -0.510 41.596 42.059 0.078 0.000 0.896 421 L HN 0.225 nan 8.230 nan 0.000 0.433 422 K N 0.050 120.467 120.400 0.027 0.000 2.211 422 K HA -0.070 4.250 4.320 0.001 0.000 0.203 422 K C 1.990 178.593 176.600 0.005 0.000 1.050 422 K CA 0.959 57.252 56.287 0.010 0.000 0.945 422 K CB 0.017 32.501 32.500 -0.028 0.000 0.732 422 K HN 0.334 nan 8.250 nan 0.000 0.451 423 L N -0.058 121.162 121.223 -0.004 0.000 2.298 423 L HA -0.001 4.339 4.340 0.001 0.000 0.209 423 L C 1.840 178.677 176.870 -0.056 0.000 1.084 423 L CA 0.514 55.337 54.840 -0.027 0.000 0.816 423 L CB -0.065 41.975 42.059 -0.031 0.000 0.967 423 L HN 0.095 nan 8.230 nan 0.000 0.460 424 N N -1.148 117.517 118.700 -0.059 0.000 2.356 424 N HA -0.026 4.715 4.740 0.001 0.000 0.178 424 N C 0.388 175.620 175.510 -0.463 0.000 1.075 424 N CA 0.552 53.475 53.050 -0.212 0.000 0.889 424 N CB 0.486 38.878 38.487 -0.158 0.000 0.999 424 N HN 0.229 nan 8.380 nan 0.000 0.464 425 H N -0.951 118.096 119.070 -0.038 0.000 2.511 425 H HA 0.256 4.812 4.556 0.000 0.000 0.228 425 H C -1.932 173.378 175.328 -0.029 0.000 1.424 425 H CA -1.300 54.726 56.048 -0.037 0.000 1.321 425 H CB 1.442 31.178 29.762 -0.043 0.000 1.720 425 H HN 0.142 nan 8.280 nan 0.000 0.512 426 P HA -0.261 nan 4.420 nan 0.000 0.218 426 P C 1.861 179.175 177.300 0.023 0.000 1.154 426 P CA 1.568 64.677 63.100 0.014 0.000 0.872 426 P CB 0.410 32.103 31.700 -0.011 0.000 0.790 427 E N -0.729 119.487 120.200 0.027 0.000 2.230 427 E HA -0.014 4.336 4.350 0.001 0.000 0.192 427 E C 0.413 177.028 176.600 0.026 0.000 0.987 427 E CA 0.663 57.075 56.400 0.021 0.000 0.841 427 E CB -0.929 28.780 29.700 0.014 0.000 0.783 427 E HN 0.012 nan 8.360 nan 0.000 0.481 428 S N 1.895 117.622 115.700 0.046 0.000 2.686 428 S HA 0.086 4.557 4.470 0.001 0.000 0.324 428 S C -0.099 174.508 174.600 0.012 0.000 1.172 428 S CA -0.069 58.142 58.200 0.019 0.000 1.127 428 S CB -0.053 63.148 63.200 0.003 0.000 1.338 428 S HN 0.269 nan 8.310 nan 0.000 0.547 429 S N 3.326 119.030 115.700 0.006 0.000 2.533 429 S HA 0.063 4.533 4.470 0.001 0.000 0.282 429 S C 0.617 175.225 174.600 0.012 0.000 1.304 429 S CA -0.092 58.115 58.200 0.011 0.000 1.063 429 S CB 0.081 63.286 63.200 0.008 0.000 0.881 429 S HN 0.690 nan 8.310 nan 0.000 0.493 430 Q N 1.487 121.307 119.800 0.033 0.000 2.481 430 Q HA -0.197 4.143 4.340 0.001 0.000 0.272 430 Q C 0.450 176.469 176.000 0.032 0.000 1.157 430 Q CA 0.614 56.447 55.803 0.050 0.000 0.935 430 Q CB -1.981 26.774 28.738 0.029 0.000 1.338 430 Q HN 0.788 nan 8.270 nan 0.000 0.494 431 L N -0.846 120.391 121.223 0.023 0.000 2.093 431 L HA -0.047 4.294 4.340 0.001 0.000 0.208 431 L C 1.831 178.698 176.870 -0.004 0.000 1.085 431 L CA 2.025 56.840 54.840 -0.042 0.000 0.755 431 L CB -0.492 41.505 42.059 -0.103 0.000 0.904 431 L HN 0.351 nan 8.230 nan 0.000 0.435 432 F N 0.878 120.782 119.950 -0.077 0.000 2.063 432 F HA -0.316 4.212 4.527 0.001 0.000 0.298 432 F C 2.308 178.088 175.800 -0.034 0.000 1.109 432 F CA 1.958 59.928 58.000 -0.050 0.000 1.212 432 F CB -0.940 38.052 39.000 -0.013 0.000 0.973 432 F HN 0.152 nan 8.300 nan 0.000 0.480 433 A N -0.371 122.376 122.820 -0.121 0.000 2.015 433 A HA -0.158 4.163 4.320 0.001 0.000 0.219 433 A C 2.207 179.697 177.584 -0.158 0.000 1.163 433 A CA 1.664 53.577 52.037 -0.208 0.000 0.646 433 A CB -0.607 18.363 19.000 -0.051 0.000 0.806 433 A HN 0.514 nan 8.150 nan 0.000 0.448 434 K N -0.940 119.390 120.400 -0.116 0.000 2.116 434 K HA 0.018 4.338 4.320 0.001 0.000 0.203 434 K C 1.841 178.365 176.600 -0.126 0.000 1.052 434 K CA 0.938 57.164 56.287 -0.101 0.000 0.952 434 K CB -0.259 32.181 32.500 -0.099 0.000 0.729 434 K HN 0.357 nan 8.250 nan 0.000 0.446 435 L N 1.620 122.726 121.223 -0.196 0.000 2.017 435 L HA -0.151 4.190 4.340 0.001 0.000 0.208 435 L C 1.778 178.565 176.870 -0.138 0.000 1.073 435 L CA 1.654 56.335 54.840 -0.265 0.000 0.745 435 L CB -0.460 41.372 42.059 -0.377 0.000 0.894 435 L HN 0.136 nan 8.230 nan 0.000 0.432 436 L N -1.112 120.014 121.223 -0.163 0.000 2.083 436 L HA -0.250 4.091 4.340 0.001 0.000 0.209 436 L C 2.603 179.482 176.870 0.014 0.000 1.083 436 L CA 1.358 56.160 54.840 -0.064 0.000 0.752 436 L CB -0.701 41.214 42.059 -0.239 0.000 0.899 436 L HN 0.412 nan 8.230 nan 0.000 0.433 437 Q N -0.177 119.612 119.800 -0.019 0.000 2.226 437 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 437 Q C 2.113 178.167 176.000 0.091 0.000 0.975 437 Q CA 0.921 56.738 55.803 0.024 0.000 0.866 437 Q CB 0.059 28.798 28.738 0.002 0.000 0.915 437 Q HN 0.314 nan 8.270 nan 0.000 0.440 438 K N 0.358 120.840 120.400 0.135 0.000 2.209 438 K HA -0.063 4.257 4.320 0.001 0.000 0.204 438 K C 1.744 178.529 176.600 0.309 0.000 1.048 438 K CA 0.902 57.349 56.287 0.268 0.000 0.940 438 K CB -0.111 32.613 32.500 0.372 0.000 0.729 438 K HN 0.337 nan 8.250 nan 0.000 0.451 439 M N 0.279 120.038 119.600 0.266 0.000 2.358 439 M HA -0.136 4.344 4.480 0.001 0.000 0.264 439 M C 1.699 178.071 176.300 0.121 0.000 1.064 439 M CA 1.284 56.710 55.300 0.210 0.000 1.093 439 M CB -0.293 32.413 32.600 0.177 0.000 1.401 439 M HN 0.039 nan 8.290 nan 0.000 0.440 440 T N 0.049 114.671 114.554 0.112 0.000 2.777 440 T HA -0.122 4.229 4.350 0.001 0.000 0.266 440 T C 1.047 175.797 174.700 0.083 0.000 1.040 440 T CA 1.490 63.637 62.100 0.078 0.000 1.141 440 T CB -0.323 68.586 68.868 0.069 0.000 0.868 440 T HN 0.381 nan 8.240 nan 0.000 0.444 441 D N 0.999 121.483 120.400 0.140 0.000 2.178 441 D HA 0.029 4.669 4.640 0.001 0.000 0.202 441 D C 1.986 178.286 176.300 -0.000 0.000 0.974 441 D CA 0.529 54.625 54.000 0.161 0.000 0.841 441 D CB -0.339 40.687 40.800 0.377 0.000 0.953 441 D HN 0.293 nan 8.370 nan 0.000 0.478 442 L N 0.260 121.459 121.223 -0.039 0.000 2.007 442 L HA -0.042 4.298 4.340 0.001 0.000 0.205 442 L C 2.388 179.214 176.870 -0.074 0.000 1.073 442 L CA 0.993 55.721 54.840 -0.186 0.000 0.744 442 L CB -0.221 41.776 42.059 -0.103 0.000 0.898 442 L HN -0.068 nan 8.230 nan 0.000 0.435 443 R N -0.262 120.228 120.500 -0.016 0.000 2.249 443 R HA -0.212 4.128 4.340 0.001 0.000 0.230 443 R C 2.103 178.403 176.300 0.000 0.000 1.121 443 R CA 1.041 57.141 56.100 0.000 0.000 0.997 443 R CB -0.229 30.077 30.300 0.009 0.000 0.867 443 R HN 0.349 nan 8.270 nan 0.000 0.465 444 Q N 0.981 120.778 119.800 -0.006 0.000 2.163 444 Q HA 0.052 4.392 4.340 0.001 0.000 0.198 444 Q C 1.860 177.850 176.000 -0.018 0.000 0.954 444 Q CA 1.006 56.806 55.803 -0.004 0.000 0.851 444 Q CB 0.102 28.846 28.738 0.009 0.000 0.928 444 Q HN 0.276 nan 8.270 nan 0.000 0.459 445 I N -0.391 120.148 120.570 -0.051 0.000 2.252 445 I HA -0.218 3.953 4.170 0.001 0.000 0.245 445 I C 1.885 178.029 176.117 0.046 0.000 1.102 445 I CA 0.776 62.030 61.300 -0.077 0.000 1.385 445 I CB -0.218 37.635 38.000 -0.245 0.000 1.064 445 I HN 0.074 nan 8.210 nan 0.000 0.414 446 V N 0.414 120.388 119.914 0.101 0.000 2.261 446 V HA -0.284 3.836 4.120 0.001 0.000 0.246 446 V C 2.497 178.628 176.094 0.062 0.000 1.047 446 V CA 2.424 64.802 62.300 0.129 0.000 1.015 446 V CB -0.983 30.866 31.823 0.044 0.000 0.642 446 V HN 0.416 nan 8.190 nan 0.000 0.446 447 T N -0.490 114.078 114.554 0.023 0.000 2.737 447 T HA -0.226 4.125 4.350 0.001 0.000 0.269 447 T C 1.806 176.501 174.700 -0.009 0.000 1.040 447 T CA 1.802 63.903 62.100 0.002 0.000 1.142 447 T CB -0.229 68.637 68.868 -0.004 0.000 0.861 447 T HN 0.599 nan 8.240 nan 0.000 0.456 448 E N -0.571 119.626 120.200 -0.005 0.000 2.158 448 E HA -0.084 4.266 4.350 0.001 0.000 0.191 448 E C 2.000 178.563 176.600 -0.061 0.000 0.982 448 E CA 0.612 56.987 56.400 -0.043 0.000 0.823 448 E CB -0.092 29.578 29.700 -0.049 0.000 0.766 448 E HN 0.614 nan 8.360 nan 0.000 0.468 449 H N 0.404 119.421 119.070 -0.087 0.000 2.389 449 H HA -0.056 4.501 4.556 0.001 0.000 0.299 449 H C 1.952 177.223 175.328 -0.095 0.000 1.081 449 H CA 1.235 57.236 56.048 -0.079 0.000 1.345 449 H CB 0.088 29.915 29.762 0.107 0.000 1.393 449 H HN -0.087 nan 8.280 nan 0.000 0.520 450 V N 0.730 120.641 119.914 -0.004 0.000 2.358 450 V HA -0.247 3.874 4.120 0.001 0.000 0.246 450 V C 1.932 177.948 176.094 -0.131 0.000 1.047 450 V CA 2.123 64.385 62.300 -0.064 0.000 1.035 450 V CB -0.404 31.397 31.823 -0.037 0.000 0.658 450 V HN 0.574 nan 8.190 nan 0.000 0.452 451 Q N -0.857 118.865 119.800 -0.130 0.000 2.541 451 Q HA -0.043 4.298 4.340 0.001 0.000 0.215 451 Q C 1.932 177.797 176.000 -0.225 0.000 0.977 451 Q CA 0.763 56.479 55.803 -0.145 0.000 0.934 451 Q CB 0.057 28.727 28.738 -0.113 0.000 0.988 451 Q HN 0.587 nan 8.270 nan 0.000 0.521 452 L N -0.793 120.229 121.223 -0.335 0.000 2.262 452 L HA -0.058 4.282 4.340 0.001 0.000 0.197 452 L C 1.510 178.097 176.870 -0.471 0.000 1.073 452 L CA 0.241 54.782 54.840 -0.499 0.000 0.800 452 L CB 0.065 41.638 42.059 -0.809 0.000 0.987 452 L HN 0.209 nan 8.230 nan 0.000 0.470 453 L N 0.467 121.432 121.223 -0.430 0.000 2.064 453 L HA -0.304 4.036 4.340 0.001 0.000 0.216 453 L C 2.561 179.326 176.870 -0.174 0.000 1.077 453 L CA 1.752 56.440 54.840 -0.253 0.000 0.766 453 L CB -1.013 40.989 42.059 -0.095 0.000 0.890 453 L HN 0.367 nan 8.230 nan 0.000 0.435 454 Q N -0.812 118.897 119.800 -0.152 0.000 2.437 454 Q HA 0.013 4.353 4.340 0.001 0.000 0.210 454 Q C 1.511 177.446 176.000 -0.108 0.000 0.972 454 Q CA 0.410 56.153 55.803 -0.099 0.000 0.903 454 Q CB -0.629 28.062 28.738 -0.080 0.000 0.967 454 Q HN 0.378 nan 8.270 nan 0.000 0.486 455 V N 2.055 121.872 119.914 -0.162 0.000 3.394 455 V HA -0.039 4.081 4.120 0.001 0.000 0.340 455 V C 1.544 177.559 176.094 -0.131 0.000 1.174 455 V CA 0.202 62.410 62.300 -0.154 0.000 1.368 455 V CB -1.424 30.273 31.823 -0.210 0.000 1.111 455 V HN 0.315 nan 8.190 nan 0.000 0.420 456 I N 0.646 121.164 120.570 -0.087 0.000 3.294 456 I HA -0.113 4.057 4.170 0.001 0.000 0.287 456 I C 1.435 177.541 176.117 -0.019 0.000 1.328 456 I CA 0.749 62.027 61.300 -0.037 0.000 1.375 456 I CB -0.108 37.889 38.000 -0.005 0.000 1.045 456 I HN 0.374 nan 8.210 nan 0.000 0.522 457 K N 0.983 121.360 120.400 -0.038 0.000 3.165 457 K HA 0.036 4.357 4.320 0.001 0.000 0.270 457 K C 1.038 177.632 176.600 -0.009 0.000 1.111 457 K CA -0.093 56.181 56.287 -0.022 0.000 1.216 457 K CB 0.120 32.600 32.500 -0.033 0.000 1.229 457 K HN 0.152 nan 8.250 nan 0.000 0.435 458 K N 0.321 120.728 120.400 0.011 0.000 2.367 458 K HA 0.090 4.410 4.320 0.001 0.000 0.195 458 K C -0.059 176.574 176.600 0.056 0.000 1.060 458 K CA 0.425 56.743 56.287 0.052 0.000 1.022 458 K CB 0.657 33.221 32.500 0.107 0.000 0.894 458 K HN 0.268 nan 8.250 nan 0.000 0.540 459 T N 1.039 115.621 114.554 0.045 0.000 0.541 459 T HA -0.180 4.170 4.350 0.001 0.000 0.774 459 T C -0.643 174.092 174.700 0.058 0.000 0.992 459 T CA 0.486 62.611 62.100 0.043 0.000 4.077 459 T CB -0.461 68.427 68.868 0.032 0.000 2.303 459 T HN 0.389 nan 8.240 nan 0.000 0.398 460 E N 0.242 120.470 120.200 0.048 0.000 2.372 460 E HA -0.185 4.166 4.350 0.001 0.000 0.254 460 E C 0.769 177.407 176.600 0.065 0.000 1.102 460 E CA 0.960 57.390 56.400 0.051 0.000 0.740 460 E CB -2.220 27.513 29.700 0.055 0.000 1.292 460 E HN 1.004 nan 8.360 nan 0.000 0.394 461 T N -1.478 113.111 114.554 0.060 0.000 13.467 461 T HA -0.339 4.012 4.350 0.001 0.000 0.419 461 T C 0.540 175.303 174.700 0.105 0.000 1.441 461 T CA 1.821 63.965 62.100 0.074 0.000 2.354 461 T CB -0.697 68.215 68.868 0.073 0.000 2.797 461 T HN 0.422 nan 8.240 nan 0.000 0.557 462 D N 1.076 121.557 120.400 0.135 0.000 2.861 462 D HA 0.552 5.192 4.640 0.001 0.000 0.357 462 D C -0.378 176.031 176.300 0.181 0.000 1.250 462 D CA -0.235 53.876 54.000 0.184 0.000 0.802 462 D CB -0.491 40.456 40.800 0.245 0.000 1.141 462 D HN 0.452 nan 8.370 nan 0.000 0.489 463 M N 0.534 120.217 119.600 0.138 0.000 2.347 463 M HA -0.234 4.246 4.480 0.001 0.000 0.198 463 M C 0.408 176.766 176.300 0.096 0.000 0.549 463 M CA 0.783 56.154 55.300 0.118 0.000 0.481 463 M CB -2.287 30.401 32.600 0.146 0.000 1.393 463 M HN 0.182 nan 8.290 nan 0.000 0.905 464 S N -1.519 114.231 115.700 0.083 0.000 3.536 464 S HA -0.065 4.406 4.470 0.001 0.000 0.281 464 S C -0.242 174.405 174.600 0.077 0.000 1.248 464 S CA 0.438 58.677 58.200 0.065 0.000 0.809 464 S CB -1.437 61.794 63.200 0.051 0.000 0.997 464 S HN 1.203 nan 8.310 nan 0.000 0.641 465 L N 1.029 122.313 121.223 0.101 0.000 2.334 465 L HA 0.763 5.103 4.340 0.001 0.000 0.270 465 L C 0.623 177.570 176.870 0.129 0.000 1.018 465 L CA -0.828 54.089 54.840 0.128 0.000 0.811 465 L CB 0.182 42.339 42.059 0.164 0.000 1.271 465 L HN 0.333 nan 8.230 nan 0.000 0.443 466 H N 1.829 120.928 119.070 0.050 0.000 2.897 466 H HA 0.104 4.660 4.556 0.001 0.000 0.347 466 H C -1.874 173.469 175.328 0.025 0.000 1.068 466 H CA -1.133 54.933 56.048 0.030 0.000 1.426 466 H CB 1.467 31.239 29.762 0.017 0.000 1.410 466 H HN 0.487 nan 8.280 nan 0.000 0.597 467 P HA -0.176 nan 4.420 nan 0.000 0.217 467 P C 1.610 179.031 177.300 0.202 0.000 1.148 467 P CA 0.842 63.980 63.100 0.063 0.000 0.828 467 P CB 0.301 31.963 31.700 -0.063 0.000 0.783 468 L N -1.739 119.772 121.223 0.480 0.000 2.072 468 L HA -0.093 4.247 4.340 0.001 0.000 0.205 468 L C 2.474 179.353 176.870 0.014 0.000 1.079 468 L CA 1.552 56.483 54.840 0.152 0.000 0.752 468 L CB -1.351 40.683 42.059 -0.041 0.000 0.906 468 L HN -0.057 nan 8.230 nan 0.000 0.436 469 L N -0.970 120.277 121.223 0.041 0.000 2.027 469 L HA -0.260 4.080 4.340 0.001 0.000 0.206 469 L C 2.656 179.513 176.870 -0.021 0.000 1.074 469 L CA 1.464 56.264 54.840 -0.066 0.000 0.745 469 L CB -0.465 41.630 42.059 0.061 0.000 0.898 469 L HN 0.445 nan 8.230 nan 0.000 0.433 470 Q N 0.098 119.957 119.800 0.099 0.000 2.133 470 Q HA -0.325 4.015 4.340 0.001 0.000 0.208 470 Q C 1.965 178.011 176.000 0.076 0.000 0.991 470 Q CA 2.306 58.182 55.803 0.122 0.000 0.867 470 Q CB -0.006 28.796 28.738 0.107 0.000 0.911 470 Q HN 0.340 nan 8.270 nan 0.000 0.417 471 E N 0.398 120.615 120.200 0.029 0.000 2.072 471 E HA -0.107 4.243 4.350 0.001 0.000 0.191 471 E C 1.848 178.422 176.600 -0.043 0.000 0.985 471 E CA 1.365 57.767 56.400 0.004 0.000 0.801 471 E CB -0.195 29.505 29.700 0.001 0.000 0.750 471 E HN 0.538 nan 8.360 nan 0.000 0.452 472 I N -0.468 120.013 120.570 -0.148 0.000 2.252 472 I HA -0.231 3.939 4.170 0.001 0.000 0.245 472 I C 1.028 177.042 176.117 -0.172 0.000 1.102 472 I CA 0.927 62.075 61.300 -0.254 0.000 1.385 472 I CB -0.189 37.499 38.000 -0.519 0.000 1.064 472 I HN 0.133 nan 8.210 nan 0.000 0.414 473 Y N 1.145 121.457 120.300 0.019 0.000 2.495 473 Y HA 0.099 4.649 4.550 0.001 0.000 0.293 473 Y C 1.964 177.892 175.900 0.046 0.000 1.186 473 Y CA -0.655 57.458 58.100 0.022 0.000 1.266 473 Y CB -0.839 37.642 38.460 0.035 0.000 1.101 473 Y HN 0.039 nan 8.280 nan 0.000 0.517 474 K N 0.838 121.323 120.400 0.143 0.000 2.066 474 K HA -0.272 4.049 4.320 0.001 0.000 0.221 474 K C 0.731 177.402 176.600 0.118 0.000 1.056 474 K CA 2.554 58.904 56.287 0.106 0.000 0.950 474 K CB -0.038 32.495 32.500 0.054 0.000 0.726 474 K HN 0.396 nan 8.250 nan 0.000 0.456 475 D N -1.742 118.723 120.400 0.108 0.000 3.208 475 D HA 0.215 4.855 4.640 0.001 0.000 0.193 475 D C 0.272 176.655 176.300 0.138 0.000 1.283 475 D CA 0.447 54.508 54.000 0.102 0.000 1.473 475 D CB -0.121 40.709 40.800 0.050 0.000 1.040 475 D HN 0.114 nan 8.370 nan 0.000 0.173 476 L N 0.000 121.281 121.223 0.096 0.000 2.949 476 L HA 0.000 4.340 4.340 0.001 0.000 0.249 476 L CA 0.000 54.895 54.840 0.092 0.000 0.813 476 L CB 0.000 42.070 42.059 0.019 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502