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 2zk4_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 0.000 176.597 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.660 116.356 115.700 -0.007 0.000 3.812 208 S HA 0.601 5.071 4.470 -0.000 0.000 0.195 208 S C 0.503 175.100 174.600 -0.005 0.000 1.460 208 S CA 0.592 58.787 58.200 -0.009 0.000 1.052 208 S CB -0.248 62.944 63.200 -0.013 0.000 1.385 208 S HN 0.517 nan 8.310 nan 0.000 0.490 209 A N 1.143 123.962 122.820 -0.001 0.000 2.552 209 A HA 0.172 4.491 4.320 -0.000 0.000 0.177 209 A C 1.019 178.608 177.584 0.007 0.000 1.677 209 A CA 0.204 52.243 52.037 0.003 0.000 1.096 209 A CB -0.208 18.793 19.000 0.002 0.000 1.174 209 A HN 0.550 nan 8.150 nan 0.000 0.435 210 D N -0.656 119.747 120.400 0.005 0.000 2.422 210 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 210 D C 1.252 177.559 176.300 0.011 0.000 1.047 210 D CA 0.655 54.658 54.000 0.006 0.000 0.885 210 D CB 0.329 41.130 40.800 0.001 0.000 1.035 210 D HN 0.224 nan 8.370 nan 0.000 0.502 211 L N 0.576 121.804 121.223 0.009 0.000 2.418 211 L HA 0.237 4.577 4.340 -0.000 0.000 0.218 211 L C 2.252 179.135 176.870 0.021 0.000 1.125 211 L CA 0.717 55.564 54.840 0.013 0.000 0.835 211 L CB -0.223 41.835 42.059 -0.002 0.000 0.953 211 L HN -0.082 nan 8.230 nan 0.000 0.454 212 R N -1.750 118.761 120.500 0.019 0.000 2.290 212 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 212 R C 1.926 178.251 176.300 0.042 0.000 0.913 212 R CA 0.635 56.749 56.100 0.024 0.000 1.040 212 R CB 0.238 30.545 30.300 0.010 0.000 0.992 212 R HN 0.268 nan 8.270 nan 0.000 0.500 213 A N 0.724 123.570 122.820 0.043 0.000 1.911 213 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 213 A C 1.842 179.480 177.584 0.090 0.000 1.189 213 A CA 0.416 52.488 52.037 0.058 0.000 0.639 213 A CB -0.160 18.860 19.000 0.033 0.000 0.839 213 A HN 0.233 nan 8.150 nan 0.000 0.449 214 L N -0.137 121.129 121.223 0.072 0.000 2.141 214 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 214 L C 2.390 179.352 176.870 0.153 0.000 1.094 214 L CA 2.013 56.911 54.840 0.097 0.000 0.763 214 L CB -0.606 41.490 42.059 0.061 0.000 0.908 214 L HN 0.298 nan 8.230 nan 0.000 0.437 215 A N -0.129 122.766 122.820 0.124 0.000 1.873 215 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 215 A C 2.330 180.024 177.584 0.184 0.000 1.186 215 A CA 1.730 53.848 52.037 0.135 0.000 0.616 215 A CB -0.630 18.418 19.000 0.079 0.000 0.823 215 A HN 0.447 nan 8.150 nan 0.000 0.442 216 K N -0.195 120.305 120.400 0.166 0.000 2.009 216 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 216 K C 2.041 178.794 176.600 0.255 0.000 1.049 216 K CA 2.207 58.617 56.287 0.205 0.000 0.929 216 K CB -0.800 31.790 32.500 0.150 0.000 0.714 216 K HN 0.664 nan 8.250 nan 0.000 0.440 217 H N 0.482 119.630 119.070 0.130 0.000 2.289 217 H HA -0.163 4.393 4.556 0.000 0.000 0.294 217 H C 1.990 177.409 175.328 0.151 0.000 1.095 217 H CA 2.453 58.567 56.048 0.110 0.000 1.256 217 H CB -0.195 29.608 29.762 0.069 0.000 1.359 217 H HN 0.214 nan 8.280 nan 0.000 0.487 218 L N -0.374 121.000 121.223 0.251 0.000 2.012 218 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 218 L C 2.733 179.813 176.870 0.351 0.000 1.073 218 L CA 1.661 56.673 54.840 0.288 0.000 0.748 218 L CB -0.835 41.425 42.059 0.334 0.000 0.891 218 L HN 0.290 nan 8.230 nan 0.000 0.431 219 Y N 1.405 121.808 120.300 0.173 0.000 2.097 219 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 219 Y C 2.347 178.356 175.900 0.183 0.000 1.152 219 Y CA 1.861 60.047 58.100 0.144 0.000 1.136 219 Y CB -0.438 38.067 38.460 0.075 0.000 0.975 219 Y HN 0.230 nan 8.280 nan 0.000 0.498 220 D N -1.019 119.399 120.400 0.029 0.000 2.221 220 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 220 D C 2.402 178.642 176.300 -0.100 0.000 0.982 220 D CA 1.495 55.444 54.000 -0.087 0.000 0.857 220 D CB -0.387 40.407 40.800 -0.009 0.000 0.934 220 D HN 0.385 nan 8.370 nan 0.000 0.475 221 S N -0.979 114.695 115.700 -0.044 0.000 2.388 221 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 221 S C 2.033 176.725 174.600 0.154 0.000 1.034 221 S CA 0.234 58.436 58.200 0.003 0.000 0.963 221 S CB -0.400 62.779 63.200 -0.035 0.000 0.827 221 S HN 0.311 nan 8.310 nan 0.000 0.481 222 Y N 1.646 122.023 120.300 0.128 0.000 2.151 222 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 222 Y C 1.906 177.793 175.900 -0.022 0.000 1.166 222 Y CA 1.958 60.078 58.100 0.034 0.000 1.163 222 Y CB -0.251 38.208 38.460 -0.003 0.000 0.974 222 Y HN 0.308 nan 8.280 nan 0.000 0.511 223 I N -0.184 120.362 120.570 -0.041 0.000 2.500 223 I HA -0.189 3.981 4.170 -0.000 0.000 0.252 223 I C 2.007 178.035 176.117 -0.149 0.000 1.142 223 I CA 1.074 62.294 61.300 -0.134 0.000 1.451 223 I CB -0.166 37.695 38.000 -0.232 0.000 1.093 223 I HN 0.055 nan 8.210 nan 0.000 0.430 224 K N 0.418 120.731 120.400 -0.145 0.000 2.432 224 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 224 K C 1.665 178.132 176.600 -0.222 0.000 1.038 224 K CA 0.849 57.047 56.287 -0.148 0.000 0.986 224 K CB 0.117 32.547 32.500 -0.117 0.000 0.782 224 K HN 0.124 nan 8.250 nan 0.000 0.485 225 S N -0.974 114.508 115.700 -0.363 0.000 2.524 225 S HA 0.279 4.749 4.470 -0.000 0.000 0.222 225 S C -0.422 173.646 174.600 -0.886 0.000 1.040 225 S CA -0.328 57.494 58.200 -0.631 0.000 0.915 225 S CB 0.293 63.016 63.200 -0.796 0.000 0.831 225 S HN 0.042 nan 8.310 nan 0.000 0.492 226 F N 1.928 121.698 119.950 -0.300 0.000 2.427 226 F HA 0.469 4.996 4.527 -0.000 0.000 0.348 226 F C -2.022 173.636 175.800 -0.237 0.000 1.125 226 F CA -2.477 55.325 58.000 -0.329 0.000 0.989 226 F CB 1.053 39.711 39.000 -0.571 0.000 1.165 226 F HN -0.121 nan 8.300 nan 0.000 0.442 227 P HA -0.120 nan 4.420 nan 0.000 0.212 227 P C 0.003 177.308 177.300 0.008 0.000 1.180 227 P CA 0.756 63.848 63.100 -0.015 0.000 0.902 227 P CB 0.308 32.001 31.700 -0.011 0.000 0.778 228 L N 1.023 122.259 121.223 0.021 0.000 2.315 228 L HA 0.250 4.590 4.340 -0.000 0.000 0.283 228 L C 0.251 177.133 176.870 0.019 0.000 1.089 228 L CA 0.055 54.911 54.840 0.027 0.000 0.833 228 L CB -0.341 41.737 42.059 0.032 0.000 1.170 228 L HN 0.041 nan 8.230 nan 0.000 0.442 229 T N 0.790 115.374 114.554 0.050 0.000 2.944 229 T HA 0.356 4.705 4.350 -0.000 0.000 0.284 229 T C 0.991 175.763 174.700 0.120 0.000 1.010 229 T CA -0.585 61.573 62.100 0.097 0.000 1.025 229 T CB 1.513 70.474 68.868 0.154 0.000 1.079 229 T HN 0.504 nan 8.240 nan 0.000 0.516 230 K N 1.266 121.770 120.400 0.173 0.000 2.032 230 K HA -0.050 4.269 4.320 -0.000 0.000 0.209 230 K C 2.359 179.029 176.600 0.117 0.000 1.048 230 K CA 2.058 58.431 56.287 0.143 0.000 0.927 230 K CB -1.201 31.397 32.500 0.163 0.000 0.712 230 K HN 0.750 nan 8.250 nan 0.000 0.441 231 A N 0.912 123.812 122.820 0.134 0.000 1.873 231 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 231 A C 1.976 179.610 177.584 0.083 0.000 1.193 231 A CA 2.175 54.275 52.037 0.105 0.000 0.629 231 A CB -0.622 18.453 19.000 0.125 0.000 0.826 231 A HN 0.414 nan 8.150 nan 0.000 0.447 232 K N -0.879 119.572 120.400 0.086 0.000 1.975 232 K HA -0.044 4.275 4.320 -0.000 0.000 0.224 232 K C 2.316 178.953 176.600 0.063 0.000 1.038 232 K CA 1.053 57.380 56.287 0.067 0.000 1.009 232 K CB -0.613 31.926 32.500 0.065 0.000 0.750 232 K HN 0.399 nan 8.250 nan 0.000 0.445 233 A N 1.996 124.857 122.820 0.069 0.000 1.968 233 A HA -0.327 3.992 4.320 -0.000 0.000 0.227 233 A C 2.082 179.704 177.584 0.064 0.000 1.381 233 A CA 2.289 54.369 52.037 0.071 0.000 0.697 233 A CB -0.774 18.273 19.000 0.079 0.000 0.836 233 A HN 0.265 nan 8.150 nan 0.000 0.497 234 R N -0.935 119.602 120.500 0.063 0.000 2.096 234 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 234 R C 2.511 178.830 176.300 0.032 0.000 1.127 234 R CA 1.475 57.605 56.100 0.050 0.000 0.968 234 R CB -1.375 28.955 30.300 0.051 0.000 0.861 234 R HN 0.633 nan 8.270 nan 0.000 0.440 235 A N 1.780 124.620 122.820 0.033 0.000 1.845 235 A HA -0.144 4.175 4.320 -0.000 0.000 0.215 235 A C 2.074 179.662 177.584 0.008 0.000 1.195 235 A CA 1.118 53.167 52.037 0.021 0.000 0.616 235 A CB -0.461 18.555 19.000 0.027 0.000 0.832 235 A HN 0.055 nan 8.150 nan 0.000 0.443 236 I N -0.049 120.529 120.570 0.014 0.000 2.082 236 I HA -0.312 3.857 4.170 -0.000 0.000 0.221 236 I C 2.484 178.575 176.117 -0.043 0.000 1.010 236 I CA 1.766 63.065 61.300 -0.003 0.000 1.322 236 I CB -1.758 36.255 38.000 0.021 0.000 1.044 236 I HN 0.400 nan 8.210 nan 0.000 0.384 237 L N -0.088 121.105 121.223 -0.050 0.000 2.324 237 L HA -0.433 3.907 4.340 -0.000 0.000 0.237 237 L C 2.633 179.424 176.870 -0.132 0.000 1.137 237 L CA 2.800 57.571 54.840 -0.115 0.000 0.855 237 L CB -1.611 40.436 42.059 -0.020 0.000 0.961 237 L HN 0.579 nan 8.230 nan 0.000 0.446 238 T N -2.506 112.009 114.554 -0.065 0.000 2.639 238 T HA 0.109 4.459 4.350 -0.000 0.000 0.261 238 T C 1.381 176.046 174.700 -0.058 0.000 1.053 238 T CA 2.640 64.708 62.100 -0.054 0.000 1.158 238 T CB 0.284 69.137 68.868 -0.025 0.000 0.863 238 T HN 0.696 nan 8.240 nan 0.000 0.413 239 G N 0.447 109.222 108.800 -0.041 0.000 3.876 239 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.203 239 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.203 239 G C -0.202 174.688 174.900 -0.017 0.000 1.162 239 G CA -0.076 45.003 45.100 -0.035 0.000 0.903 239 G HN 0.594 nan 8.290 nan 0.000 0.390 240 K N 2.925 123.318 120.400 -0.013 0.000 2.441 240 K HA 0.037 4.357 4.320 -0.000 0.000 0.256 240 K C 0.998 177.599 176.600 0.000 0.000 1.051 240 K CA 1.310 57.594 56.287 -0.004 0.000 1.154 240 K CB -0.324 32.175 32.500 -0.000 0.000 0.768 240 K HN 1.297 nan 8.250 nan 0.000 0.482 241 T N 0.731 115.286 114.554 0.002 0.000 1.852 241 T HA -0.246 4.104 4.350 -0.000 0.000 0.699 241 T C 0.599 175.304 174.700 0.009 0.000 0.995 241 T CA 1.319 63.422 62.100 0.005 0.000 3.772 241 T CB -0.228 68.644 68.868 0.008 0.000 1.553 241 T HN 0.862 nan 8.240 nan 0.000 0.307 242 T N 1.612 116.171 114.554 0.008 0.000 3.689 242 T HA 0.141 4.491 4.350 -0.000 0.000 0.293 242 T C 0.959 175.668 174.700 0.014 0.000 0.955 242 T CA 1.418 63.526 62.100 0.013 0.000 1.130 242 T CB -0.106 68.768 68.868 0.011 0.000 1.138 242 T HN 1.111 nan 8.240 nan 0.000 0.477 243 D N 1.255 121.662 120.400 0.010 0.000 2.265 243 D HA -0.190 4.450 4.640 -0.000 0.000 0.165 243 D C 0.117 176.427 176.300 0.017 0.000 1.190 243 D CA 1.769 55.776 54.000 0.012 0.000 1.121 243 D CB -1.460 39.348 40.800 0.013 0.000 1.158 243 D HN 0.686 nan 8.370 nan 0.000 0.481 244 K N 1.668 122.082 120.400 0.023 0.000 2.533 244 K HA 0.594 4.913 4.320 -0.000 0.000 0.207 244 K C -0.178 176.445 176.600 0.039 0.000 1.052 244 K CA -0.630 55.677 56.287 0.033 0.000 1.030 244 K CB 1.294 33.818 32.500 0.039 0.000 1.522 244 K HN -0.026 nan 8.250 nan 0.000 0.543 245 S N 2.921 118.638 115.700 0.029 0.000 2.542 245 S HA -0.010 4.460 4.470 -0.000 0.000 0.287 245 S C -1.877 172.759 174.600 0.060 0.000 1.315 245 S CA -0.377 57.838 58.200 0.024 0.000 1.037 245 S CB -0.231 62.974 63.200 0.008 0.000 0.822 245 S HN 0.471 nan 8.310 nan 0.000 0.513 246 P HA 0.318 nan 4.420 nan 0.000 0.279 246 P C -0.772 176.622 177.300 0.156 0.000 1.252 246 P CA -0.663 62.511 63.100 0.122 0.000 0.811 246 P CB 0.388 32.156 31.700 0.114 0.000 1.035 247 F N 2.732 122.746 119.950 0.106 0.000 2.462 247 F HA 0.193 4.720 4.527 -0.000 0.000 0.360 247 F C -0.284 175.616 175.800 0.166 0.000 1.134 247 F CA -0.436 57.635 58.000 0.119 0.000 1.148 247 F CB 0.073 39.135 39.000 0.102 0.000 1.147 247 F HN -0.063 nan 8.300 nan 0.000 0.550 248 V N 8.693 128.318 119.914 -0.483 0.000 2.421 248 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 248 V C 0.464 176.366 176.094 -0.320 0.000 1.031 248 V CA 0.012 62.192 62.300 -0.199 0.000 1.032 248 V CB -0.016 31.797 31.823 -0.016 0.000 1.009 248 V HN 0.535 nan 8.190 nan 0.000 0.477 249 I N 6.895 127.396 120.570 -0.115 0.000 2.301 249 I HA 0.203 4.372 4.170 -0.000 0.000 0.292 249 I C 0.614 176.603 176.117 -0.212 0.000 1.046 249 I CA 0.108 61.287 61.300 -0.202 0.000 1.282 249 I CB 0.400 38.363 38.000 -0.062 0.000 1.409 249 I HN 0.768 nan 8.210 nan 0.000 0.484 250 Y N 3.016 123.114 120.300 -0.338 0.000 2.471 250 Y HA 0.478 5.028 4.550 -0.000 0.000 0.249 250 Y C -0.149 175.496 175.900 -0.424 0.000 1.116 250 Y CA -0.790 57.148 58.100 -0.270 0.000 1.240 250 Y CB 0.096 38.472 38.460 -0.139 0.000 1.251 250 Y HN 0.522 nan 8.280 nan 0.000 0.527 251 D N -2.519 117.224 120.400 -1.094 0.000 2.879 251 D HA 0.095 4.735 4.640 -0.000 0.000 0.346 251 D C 0.710 176.561 176.300 -0.748 0.000 1.390 251 D CA -0.644 52.848 54.000 -0.847 0.000 0.838 251 D CB 0.113 40.711 40.800 -0.337 0.000 1.416 251 D HN -0.164 nan 8.370 nan 0.000 0.493 252 M N 0.037 119.447 119.600 -0.316 0.000 2.163 252 M HA -0.133 4.347 4.480 -0.000 0.000 0.258 252 M C 1.546 177.755 176.300 -0.151 0.000 1.071 252 M CA 2.108 57.323 55.300 -0.142 0.000 1.093 252 M CB -1.772 30.813 32.600 -0.024 0.000 1.285 252 M HN 0.569 nan 8.290 nan 0.000 0.420 253 N N 0.106 118.718 118.700 -0.147 0.000 2.289 253 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 253 N C 1.611 177.065 175.510 -0.093 0.000 1.016 253 N CA 1.397 54.395 53.050 -0.087 0.000 0.872 253 N CB 0.006 38.466 38.487 -0.045 0.000 0.973 253 N HN 0.270 nan 8.380 nan 0.000 0.433 254 S N 0.126 115.653 115.700 -0.289 0.000 2.345 254 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 254 S C 1.715 176.361 174.600 0.076 0.000 1.031 254 S CA 0.565 58.636 58.200 -0.216 0.000 0.996 254 S CB -0.473 62.177 63.200 -0.918 0.000 0.882 254 S HN 0.243 nan 8.310 nan 0.000 0.445 255 L N 1.557 122.729 121.223 -0.085 0.000 1.955 255 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 255 L C 2.381 179.332 176.870 0.134 0.000 1.072 255 L CA 1.960 56.850 54.840 0.084 0.000 0.755 255 L CB -0.861 41.249 42.059 0.085 0.000 0.888 255 L HN 0.234 nan 8.230 nan 0.000 0.432 256 M N -1.147 118.484 119.600 0.052 0.000 2.144 256 M HA -0.282 4.197 4.480 -0.000 0.000 0.260 256 M C 2.284 178.574 176.300 -0.015 0.000 1.067 256 M CA 2.089 57.399 55.300 0.017 0.000 1.095 256 M CB -0.560 32.037 32.600 -0.006 0.000 1.365 256 M HN 0.443 nan 8.290 nan 0.000 0.406 257 M N -1.408 118.184 119.600 -0.013 0.000 2.254 257 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 257 M C 1.838 177.967 176.300 -0.285 0.000 1.066 257 M CA 1.668 56.910 55.300 -0.096 0.000 1.123 257 M CB -0.515 32.079 32.600 -0.010 0.000 1.388 257 M HN 0.368 nan 8.290 nan 0.000 0.425 258 G N -0.012 108.657 108.800 -0.219 0.000 2.432 258 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 258 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 258 G C 1.257 176.228 174.900 0.119 0.000 1.135 258 G CA 0.706 45.661 45.100 -0.242 0.000 0.767 258 G HN 0.544 nan 8.290 nan 0.000 0.550 259 E N 0.966 121.220 120.200 0.090 0.000 2.070 259 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 259 E C 1.697 178.150 176.600 -0.245 0.000 1.004 259 E CA 1.545 57.792 56.400 -0.256 0.000 0.805 259 E CB -0.113 29.420 29.700 -0.278 0.000 0.744 259 E HN 0.709 nan 8.360 nan 0.000 0.451 260 D N -0.746 119.548 120.400 -0.177 0.000 2.342 260 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 260 D C 1.158 177.373 176.300 -0.142 0.000 1.101 260 D CA 0.109 54.015 54.000 -0.156 0.000 0.837 260 D CB 0.415 41.137 40.800 -0.130 0.000 0.938 260 D HN -0.100 nan 8.370 nan 0.000 0.508 261 K N 1.137 121.433 120.400 -0.173 0.000 2.312 261 K HA 0.218 4.538 4.320 -0.000 0.000 0.230 261 K C 1.758 178.307 176.600 -0.085 0.000 1.048 261 K CA 0.508 56.679 56.287 -0.192 0.000 0.938 261 K CB -0.418 31.807 32.500 -0.458 0.000 1.139 261 K HN 0.071 nan 8.250 nan 0.000 0.461 262 I N -0.109 120.442 120.570 -0.031 0.000 3.241 262 I HA 0.029 4.199 4.170 -0.000 0.000 0.280 262 I C -0.022 176.167 176.117 0.120 0.000 1.320 262 I CA 0.764 62.124 61.300 0.100 0.000 1.413 262 I CB -1.191 36.925 38.000 0.192 0.000 1.060 262 I HN 0.435 nan 8.210 nan 0.000 0.500 263 K N 2.504 122.920 120.400 0.027 0.000 3.415 263 K HA -0.221 4.099 4.320 -0.000 0.000 0.271 263 K C 0.238 176.783 176.600 -0.092 0.000 0.876 263 K CA 0.527 56.752 56.287 -0.102 0.000 0.670 263 K CB -1.432 30.991 32.500 -0.129 0.000 1.510 263 K HN 0.682 nan 8.250 nan 0.000 0.455 264 F N -0.798 119.106 119.950 -0.077 0.000 2.778 264 F HA 0.218 4.745 4.527 -0.000 0.000 0.295 264 F C 0.599 176.332 175.800 -0.112 0.000 1.262 264 F CA -0.637 57.345 58.000 -0.031 0.000 1.429 264 F CB 0.003 39.026 39.000 0.038 0.000 1.072 264 F HN -0.105 nan 8.300 nan 0.000 0.514 265 K N 0.380 120.517 120.400 -0.437 0.000 2.706 265 K HA 0.021 4.340 4.320 -0.000 0.000 0.217 265 K C 1.348 177.729 176.600 -0.366 0.000 1.019 265 K CA 0.164 56.189 56.287 -0.437 0.000 1.181 265 K CB -0.821 31.459 32.500 -0.368 0.000 0.940 265 K HN 0.479 nan 8.250 nan 0.000 0.491 266 H N -0.468 118.461 119.070 -0.235 0.000 2.370 266 H HA 0.026 4.582 4.556 -0.000 0.000 0.304 266 H C 1.718 176.669 175.328 -0.628 0.000 1.055 266 H CA 1.097 56.966 56.048 -0.298 0.000 1.373 266 H CB 0.232 29.885 29.762 -0.181 0.000 1.423 266 H HN 0.201 nan 8.280 nan 0.000 0.533 267 I N 1.510 121.733 120.570 -0.577 0.000 2.270 267 I HA -0.192 3.978 4.170 -0.000 0.000 0.239 267 I C 2.374 178.293 176.117 -0.329 0.000 1.080 267 I CA 1.876 62.777 61.300 -0.665 0.000 1.383 267 I CB -0.716 37.076 38.000 -0.347 0.000 1.097 267 I HN 0.246 nan 8.210 nan 0.000 0.420 268 T N -0.075 114.316 114.554 -0.272 0.000 2.760 268 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 268 T C -0.896 173.677 174.700 -0.212 0.000 1.047 268 T CA 0.369 62.312 62.100 -0.262 0.000 1.139 268 T CB -2.050 66.543 68.868 -0.457 0.000 0.855 268 T HN 0.285 nan 8.240 nan 0.000 0.471 269 P HA 0.222 nan 4.420 nan 0.000 0.323 269 P C 0.263 177.502 177.300 -0.103 0.000 1.374 269 P CA 0.184 63.195 63.100 -0.148 0.000 0.798 269 P CB -0.177 31.441 31.700 -0.137 0.000 1.763 270 L N -4.851 116.332 121.223 -0.066 0.000 3.548 270 L HA -0.209 4.131 4.340 -0.000 0.000 0.443 270 L C -0.323 176.541 176.870 -0.010 0.000 1.286 270 L CA 0.483 55.308 54.840 -0.025 0.000 0.863 270 L CB -3.704 38.337 42.059 -0.031 0.000 1.734 270 L HN 0.400 nan 8.230 nan 0.000 0.873 271 Q N -0.516 119.268 119.800 -0.026 0.000 2.604 271 Q HA 0.301 4.641 4.340 -0.000 0.000 0.307 271 Q C 0.336 176.336 176.000 -0.000 0.000 1.208 271 Q CA 1.570 57.359 55.803 -0.024 0.000 1.059 271 Q CB 0.152 28.872 28.738 -0.031 0.000 1.127 271 Q HN 0.602 nan 8.270 nan 0.000 0.425 272 E N 2.028 122.233 120.200 0.009 0.000 2.969 272 E HA 0.009 4.359 4.350 -0.000 0.000 0.120 272 E C -0.544 176.067 176.600 0.018 0.000 0.851 272 E CA 0.445 56.856 56.400 0.017 0.000 1.477 272 E CB -0.119 29.616 29.700 0.057 0.000 0.952 272 E HN 0.923 nan 8.360 nan 0.000 0.388 273 Q N -1.933 117.867 119.800 0.001 0.000 2.555 273 Q HA 0.502 4.842 4.340 -0.000 0.000 0.409 273 Q C 0.518 176.504 176.000 -0.023 0.000 0.669 273 Q CA 0.281 56.081 55.803 -0.005 0.000 0.911 273 Q CB 0.327 29.064 28.738 -0.002 0.000 1.845 273 Q HN -0.172 nan 8.270 nan 0.000 0.292 274 S N -0.359 115.323 115.700 -0.031 0.000 2.242 274 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 274 S C -0.297 174.286 174.600 -0.029 0.000 1.183 274 S CA 2.163 60.340 58.200 -0.038 0.000 1.639 274 S CB -1.227 61.944 63.200 -0.049 0.000 2.135 274 S HN 0.530 nan 8.310 nan 0.000 0.602 275 K N 2.602 122.985 120.400 -0.027 0.000 2.385 275 K HA 0.351 4.670 4.320 -0.000 0.000 0.229 275 K C -0.052 176.525 176.600 -0.038 0.000 1.089 275 K CA -0.023 56.247 56.287 -0.029 0.000 1.060 275 K CB 0.141 32.625 32.500 -0.027 0.000 1.698 275 K HN 0.595 nan 8.250 nan 0.000 0.469 276 E N 0.070 120.243 120.200 -0.045 0.000 2.268 276 E HA -0.078 4.272 4.350 -0.000 0.000 0.204 276 E C 0.432 176.973 176.600 -0.098 0.000 1.164 276 E CA -0.139 56.211 56.400 -0.083 0.000 0.474 276 E CB -1.721 27.925 29.700 -0.089 0.000 0.868 276 E HN 0.100 nan 8.360 nan 0.000 0.444 277 V N 0.073 119.952 119.914 -0.059 0.000 2.241 277 V HA -0.445 3.675 4.120 -0.000 0.000 0.256 277 V C 2.655 178.700 176.094 -0.081 0.000 1.060 277 V CA 2.973 65.262 62.300 -0.019 0.000 1.065 277 V CB -1.783 30.056 31.823 0.028 0.000 0.685 277 V HN 0.604 nan 8.190 nan 0.000 0.467 278 A N 0.330 123.014 122.820 -0.226 0.000 1.971 278 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 278 A C 2.189 179.507 177.584 -0.444 0.000 1.182 278 A CA 2.770 54.559 52.037 -0.414 0.000 0.649 278 A CB -0.811 17.724 19.000 -0.775 0.000 0.818 278 A HN 0.667 nan 8.150 nan 0.000 0.458 279 I N -1.489 118.820 120.570 -0.434 0.000 2.406 279 I HA -0.153 4.017 4.170 -0.000 0.000 0.249 279 I C 2.579 178.759 176.117 0.105 0.000 1.122 279 I CA 0.951 62.194 61.300 -0.096 0.000 1.431 279 I CB -0.207 37.733 38.000 -0.101 0.000 1.087 279 I HN 0.216 nan 8.210 nan 0.000 0.424 280 R N 0.379 120.902 120.500 0.039 0.000 2.189 280 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 280 R C 2.110 178.484 176.300 0.124 0.000 1.092 280 R CA 0.999 57.139 56.100 0.068 0.000 0.989 280 R CB -0.144 30.190 30.300 0.056 0.000 0.876 280 R HN 0.389 nan 8.270 nan 0.000 0.457 281 I N -0.172 120.486 120.570 0.147 0.000 2.206 281 I HA -0.222 3.948 4.170 -0.000 0.000 0.239 281 I C 2.180 178.421 176.117 0.206 0.000 1.078 281 I CA 0.972 62.381 61.300 0.183 0.000 1.367 281 I CB -0.370 37.729 38.000 0.165 0.000 1.078 281 I HN 0.072 nan 8.210 nan 0.000 0.413 282 F N 2.217 122.263 119.950 0.159 0.000 2.126 282 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 282 F C 2.525 178.422 175.800 0.161 0.000 1.096 282 F CA 1.711 59.812 58.000 0.170 0.000 1.255 282 F CB -0.661 38.407 39.000 0.114 0.000 0.997 282 F HN 0.076 nan 8.300 nan 0.000 0.479 283 Q N 0.333 119.950 119.800 -0.306 0.000 2.181 283 Q HA -0.139 4.200 4.340 -0.000 0.000 0.205 283 Q C 2.542 178.407 176.000 -0.224 0.000 0.980 283 Q CA 1.319 56.882 55.803 -0.400 0.000 0.862 283 Q CB -0.803 27.863 28.738 -0.120 0.000 0.905 283 Q HN 0.660 nan 8.270 nan 0.000 0.429 284 G N 0.348 109.121 108.800 -0.044 0.000 2.433 284 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 284 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 284 G C 1.507 176.465 174.900 0.096 0.000 1.186 284 G CA 0.941 46.090 45.100 0.082 0.000 0.779 284 G HN 0.389 nan 8.290 nan 0.000 0.543 285 C N 0.326 119.660 119.300 0.057 0.000 2.398 285 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 285 C C 3.002 178.022 174.990 0.049 0.000 1.222 285 C CA 1.275 60.348 59.018 0.092 0.000 1.746 285 C CB -0.999 26.856 27.740 0.192 0.000 2.039 285 C HN 0.549 nan 8.230 nan 0.000 0.470 286 Q N -0.620 119.126 119.800 -0.091 0.000 1.967 286 Q HA -0.303 4.037 4.340 -0.000 0.000 0.210 286 Q C 2.062 178.146 176.000 0.139 0.000 1.005 286 Q CA 2.311 58.089 55.803 -0.041 0.000 0.862 286 Q CB -0.707 27.868 28.738 -0.272 0.000 0.939 286 Q HN 0.775 nan 8.270 nan 0.000 0.417 287 F N 1.656 121.604 119.950 -0.004 0.000 2.115 287 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 287 F C 2.481 178.339 175.800 0.096 0.000 1.092 287 F CA 1.855 59.937 58.000 0.136 0.000 1.245 287 F CB -0.068 38.966 39.000 0.057 0.000 0.995 287 F HN -0.052 nan 8.300 nan 0.000 0.481 288 R N 1.224 121.831 120.500 0.178 0.000 2.066 288 R HA -0.137 4.202 4.340 -0.000 0.000 0.232 288 R C 2.497 178.747 176.300 -0.084 0.000 1.131 288 R CA 2.150 58.274 56.100 0.039 0.000 0.955 288 R CB -1.410 28.956 30.300 0.110 0.000 0.851 288 R HN 0.454 nan 8.270 nan 0.000 0.432 289 S N -0.542 115.125 115.700 -0.056 0.000 2.383 289 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 289 S C 2.110 176.615 174.600 -0.158 0.000 1.030 289 S CA 1.408 59.535 58.200 -0.122 0.000 1.002 289 S CB -0.832 62.302 63.200 -0.110 0.000 0.829 289 S HN 0.104 nan 8.310 nan 0.000 0.467 290 V N 2.532 122.357 119.914 -0.149 0.000 2.407 290 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 290 V C 2.768 178.708 176.094 -0.257 0.000 1.055 290 V CA 2.137 64.309 62.300 -0.213 0.000 1.049 290 V CB -0.845 30.831 31.823 -0.244 0.000 0.662 290 V HN 0.582 nan 8.190 nan 0.000 0.455 291 E N 0.414 120.429 120.200 -0.308 0.000 2.051 291 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 291 E C 2.387 178.887 176.600 -0.167 0.000 0.991 291 E CA 1.269 57.510 56.400 -0.266 0.000 0.799 291 E CB -0.385 29.150 29.700 -0.275 0.000 0.748 291 E HN 0.592 nan 8.360 nan 0.000 0.449 292 A N 1.397 124.135 122.820 -0.136 0.000 1.873 292 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 292 A C 2.575 180.118 177.584 -0.070 0.000 1.193 292 A CA 1.693 53.686 52.037 -0.073 0.000 0.629 292 A CB -1.063 17.870 19.000 -0.112 0.000 0.826 292 A HN 0.142 nan 8.150 nan 0.000 0.447 293 V N 0.094 119.930 119.914 -0.130 0.000 2.439 293 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 293 V C 2.652 178.683 176.094 -0.105 0.000 1.074 293 V CA 2.254 64.477 62.300 -0.129 0.000 1.076 293 V CB -0.722 31.002 31.823 -0.165 0.000 0.664 293 V HN 0.587 nan 8.190 nan 0.000 0.461 294 Q N -0.694 119.034 119.800 -0.120 0.000 2.269 294 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 294 Q C 2.166 178.090 176.000 -0.126 0.000 0.946 294 Q CA 0.938 56.670 55.803 -0.119 0.000 0.877 294 Q CB -0.094 28.564 28.738 -0.133 0.000 0.963 294 Q HN 0.733 nan 8.270 nan 0.000 0.472 295 E N 0.218 120.343 120.200 -0.125 0.000 2.152 295 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 295 E C 1.872 178.357 176.600 -0.192 0.000 0.983 295 E CA 0.472 56.741 56.400 -0.217 0.000 0.818 295 E CB 0.146 29.764 29.700 -0.136 0.000 0.758 295 E HN 0.228 nan 8.360 nan 0.000 0.467 296 I N 1.006 121.588 120.570 0.020 0.000 2.233 296 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 296 I C 2.294 178.416 176.117 0.009 0.000 1.093 296 I CA 1.233 62.604 61.300 0.119 0.000 1.380 296 I CB -1.632 36.405 38.000 0.062 0.000 1.067 296 I HN 0.046 nan 8.210 nan 0.000 0.413 297 T N 0.795 115.315 114.554 -0.056 0.000 2.699 297 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 297 T C 1.875 176.515 174.700 -0.100 0.000 1.036 297 T CA 1.798 63.850 62.100 -0.080 0.000 1.147 297 T CB -0.224 68.609 68.868 -0.058 0.000 0.862 297 T HN 0.394 nan 8.240 nan 0.000 0.446 298 E N -0.357 119.780 120.200 -0.106 0.000 2.051 298 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 298 E C 2.062 178.591 176.600 -0.117 0.000 0.991 298 E CA 1.081 57.411 56.400 -0.118 0.000 0.799 298 E CB -0.233 29.372 29.700 -0.158 0.000 0.748 298 E HN 0.603 nan 8.360 nan 0.000 0.449 299 Y N 1.056 121.210 120.300 -0.245 0.000 2.207 299 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 299 Y C 2.016 177.818 175.900 -0.164 0.000 1.156 299 Y CA 1.597 59.587 58.100 -0.184 0.000 1.182 299 Y CB -0.646 37.761 38.460 -0.089 0.000 0.979 299 Y HN 0.119 nan 8.280 nan 0.000 0.521 300 A N 0.740 123.381 122.820 -0.298 0.000 1.859 300 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 300 A C 2.189 179.418 177.584 -0.592 0.000 1.198 300 A CA 2.372 54.003 52.037 -0.676 0.000 0.629 300 A CB -0.744 17.712 19.000 -0.907 0.000 0.830 300 A HN 0.545 nan 8.150 nan 0.000 0.446 301 K N 0.449 120.689 120.400 -0.268 0.000 2.442 301 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 301 K C 1.886 178.467 176.600 -0.033 0.000 1.044 301 K CA 1.243 57.528 56.287 -0.005 0.000 0.941 301 K CB -0.169 32.349 32.500 0.029 0.000 0.759 301 K HN 0.516 nan 8.250 nan 0.000 0.472 302 S N 0.971 116.569 115.700 -0.170 0.000 2.458 302 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 302 S C 0.895 175.479 174.600 -0.027 0.000 1.019 302 S CA 0.099 58.235 58.200 -0.107 0.000 0.937 302 S CB -0.039 62.993 63.200 -0.279 0.000 0.788 302 S HN 0.176 nan 8.310 nan 0.000 0.511 303 I N 3.761 124.218 120.570 -0.189 0.000 2.664 303 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 303 I C -2.587 173.565 176.117 0.058 0.000 1.154 303 I CA -1.873 59.383 61.300 -0.074 0.000 1.402 303 I CB 0.043 37.972 38.000 -0.119 0.000 1.395 303 I HN -0.109 nan 8.210 nan 0.000 0.545 304 P HA -0.004 nan 4.420 nan 0.000 0.258 304 P C 0.847 178.174 177.300 0.044 0.000 1.187 304 P CA 0.848 63.953 63.100 0.008 0.000 0.767 304 P CB 0.494 32.161 31.700 -0.055 0.000 0.770 305 G N 3.023 111.852 108.800 0.048 0.000 2.284 305 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.216 305 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.216 305 G C 0.891 175.817 174.900 0.043 0.000 1.009 305 G CA 0.072 45.193 45.100 0.036 0.000 0.625 305 G HN 0.466 nan 8.290 nan 0.000 0.501 306 F N 2.007 121.945 119.950 -0.021 0.000 2.091 306 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 306 F C 2.567 178.357 175.800 -0.017 0.000 1.103 306 F CA 2.774 60.762 58.000 -0.019 0.000 1.228 306 F CB -0.158 38.823 39.000 -0.031 0.000 0.984 306 F HN 0.112 nan 8.300 nan 0.000 0.477 307 V N -0.006 119.937 119.914 0.048 0.000 3.217 307 V HA -0.207 3.913 4.120 -0.000 0.000 0.264 307 V C 1.427 177.466 176.094 -0.091 0.000 1.135 307 V CA 1.741 64.028 62.300 -0.023 0.000 1.142 307 V CB -1.054 30.810 31.823 0.069 0.000 0.754 307 V HN 0.369 nan 8.190 nan 0.000 0.484 308 N N -0.370 118.278 118.700 -0.087 0.000 2.463 308 N HA 0.141 4.881 4.740 -0.000 0.000 0.181 308 N C 0.502 175.947 175.510 -0.109 0.000 1.078 308 N CA -0.009 52.995 53.050 -0.076 0.000 0.902 308 N CB 0.072 38.532 38.487 -0.045 0.000 0.970 308 N HN 0.399 nan 8.380 nan 0.000 0.451 309 L N 0.245 121.357 121.223 -0.184 0.000 2.479 309 L HA 0.131 4.471 4.340 -0.000 0.000 0.248 309 L C 0.522 177.296 176.870 -0.161 0.000 1.205 309 L CA -0.596 54.133 54.840 -0.186 0.000 0.817 309 L CB 0.218 42.108 42.059 -0.282 0.000 1.162 309 L HN 0.047 nan 8.230 nan 0.000 0.486 310 D N -0.342 119.983 120.400 -0.123 0.000 2.472 310 D HA -0.010 4.629 4.640 -0.000 0.000 0.237 310 D C 0.991 177.225 176.300 -0.108 0.000 1.141 310 D CA -0.262 53.684 54.000 -0.090 0.000 0.875 310 D CB 0.796 41.558 40.800 -0.065 0.000 1.192 310 D HN 0.245 nan 8.370 nan 0.000 0.450 311 L N 3.496 124.673 121.223 -0.077 0.000 2.017 311 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 311 L C 1.808 178.647 176.870 -0.052 0.000 1.073 311 L CA 1.625 56.424 54.840 -0.069 0.000 0.745 311 L CB -1.768 40.267 42.059 -0.040 0.000 0.894 311 L HN 0.574 nan 8.230 nan 0.000 0.432 312 N N 0.258 118.938 118.700 -0.033 0.000 2.137 312 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 312 N C 1.413 176.921 175.510 -0.004 0.000 1.017 312 N CA 1.441 54.485 53.050 -0.010 0.000 0.859 312 N CB -0.239 38.246 38.487 -0.003 0.000 1.002 312 N HN 0.340 nan 8.380 nan 0.000 0.428 313 D N 0.483 120.863 120.400 -0.032 0.000 2.117 313 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 313 D C 1.913 178.197 176.300 -0.027 0.000 0.982 313 D CA 0.830 54.814 54.000 -0.027 0.000 0.828 313 D CB -0.265 40.498 40.800 -0.062 0.000 0.967 313 D HN 0.392 nan 8.370 nan 0.000 0.464 314 Q N 0.206 119.935 119.800 -0.120 0.000 2.061 314 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 314 Q C 2.384 178.468 176.000 0.139 0.000 0.984 314 Q CA 1.046 56.795 55.803 -0.091 0.000 0.846 314 Q CB -0.134 28.462 28.738 -0.236 0.000 0.902 314 Q HN 0.141 nan 8.270 nan 0.000 0.421 315 V N 0.703 120.658 119.914 0.069 0.000 2.252 315 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 315 V C 2.239 178.384 176.094 0.085 0.000 1.056 315 V CA 2.339 64.680 62.300 0.069 0.000 1.022 315 V CB -0.969 30.874 31.823 0.033 0.000 0.641 315 V HN 0.469 nan 8.190 nan 0.000 0.445 316 T N 0.225 114.843 114.554 0.106 0.000 2.746 316 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 316 T C 1.885 176.744 174.700 0.264 0.000 1.039 316 T CA 1.519 63.733 62.100 0.190 0.000 1.142 316 T CB -0.303 68.681 68.868 0.194 0.000 0.866 316 T HN 0.286 nan 8.240 nan 0.000 0.444 317 L N 0.130 121.480 121.223 0.212 0.000 2.012 317 L HA -0.103 4.236 4.340 -0.000 0.000 0.210 317 L C 2.394 179.387 176.870 0.205 0.000 1.073 317 L CA 0.920 55.899 54.840 0.232 0.000 0.748 317 L CB -0.529 41.702 42.059 0.286 0.000 0.891 317 L HN 0.228 nan 8.230 nan 0.000 0.431 318 L N -0.100 121.231 121.223 0.181 0.000 2.056 318 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 318 L C 2.520 179.405 176.870 0.024 0.000 1.078 318 L CA 1.579 56.473 54.840 0.090 0.000 0.749 318 L CB -0.890 41.220 42.059 0.085 0.000 0.901 318 L HN 0.144 nan 8.230 nan 0.000 0.433 319 K N -0.431 119.964 120.400 -0.009 0.000 2.044 319 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 319 K C 1.800 178.263 176.600 -0.229 0.000 1.049 319 K CA 1.878 58.066 56.287 -0.164 0.000 0.927 319 K CB -0.542 31.786 32.500 -0.286 0.000 0.713 319 K HN 0.351 nan 8.250 nan 0.000 0.443 320 Y N -1.362 118.978 120.300 0.067 0.000 2.466 320 Y HA 0.242 4.791 4.550 -0.000 0.000 0.272 320 Y C 1.806 177.744 175.900 0.064 0.000 1.169 320 Y CA 0.341 58.482 58.100 0.069 0.000 1.285 320 Y CB 0.647 39.133 38.460 0.042 0.000 1.078 320 Y HN 0.228 nan 8.280 nan 0.000 0.523 321 G N -0.994 107.889 108.800 0.139 0.000 2.759 321 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 321 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 321 G C 1.528 176.430 174.900 0.003 0.000 1.076 321 G CA 0.610 45.756 45.100 0.076 0.000 0.789 321 G HN 0.247 nan 8.290 nan 0.000 0.546 322 V N -0.405 119.483 119.914 -0.043 0.000 2.282 322 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 322 V C 2.310 178.251 176.094 -0.254 0.000 1.057 322 V CA 2.467 64.666 62.300 -0.168 0.000 1.032 322 V CB -1.385 30.287 31.823 -0.252 0.000 0.645 322 V HN 0.361 nan 8.190 nan 0.000 0.447 323 H N 0.845 119.813 119.070 -0.170 0.000 2.319 323 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 323 H C 2.414 177.602 175.328 -0.233 0.000 1.092 323 H CA 2.169 58.066 56.048 -0.252 0.000 1.302 323 H CB -0.278 29.435 29.762 -0.082 0.000 1.373 323 H HN 0.539 nan 8.280 nan 0.000 0.497 324 E N 0.097 120.311 120.200 0.023 0.000 2.110 324 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 324 E C 1.971 178.500 176.600 -0.117 0.000 0.988 324 E CA 1.036 57.420 56.400 -0.026 0.000 0.804 324 E CB -0.009 29.677 29.700 -0.023 0.000 0.745 324 E HN 0.478 nan 8.360 nan 0.000 0.458 325 I N 0.602 121.080 120.570 -0.153 0.000 2.439 325 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 325 I C 2.143 178.108 176.117 -0.253 0.000 1.139 325 I CA 0.649 61.841 61.300 -0.181 0.000 1.438 325 I CB -0.061 37.852 38.000 -0.146 0.000 1.085 325 I HN 0.121 nan 8.210 nan 0.000 0.427 326 I N -0.155 120.197 120.570 -0.363 0.000 2.202 326 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 326 I C 2.376 178.204 176.117 -0.482 0.000 1.091 326 I CA 1.608 62.620 61.300 -0.480 0.000 1.368 326 I CB -0.417 37.173 38.000 -0.683 0.000 1.058 326 I HN 0.138 nan 8.210 nan 0.000 0.410 327 Y N 1.093 121.273 120.300 -0.200 0.000 2.293 327 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 327 Y C 2.852 178.654 175.900 -0.163 0.000 1.137 327 Y CA 1.242 59.213 58.100 -0.214 0.000 1.202 327 Y CB -1.482 36.772 38.460 -0.343 0.000 0.990 327 Y HN 0.164 nan 8.280 nan 0.000 0.537 328 T N -0.201 114.297 114.554 -0.094 0.000 2.708 328 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 328 T C 1.948 176.588 174.700 -0.100 0.000 1.037 328 T CA 1.733 63.732 62.100 -0.167 0.000 1.146 328 T CB -0.332 68.497 68.868 -0.065 0.000 0.865 328 T HN 0.294 nan 8.240 nan 0.000 0.435 329 M N 0.306 119.840 119.600 -0.109 0.000 2.349 329 M HA 0.124 4.603 4.480 -0.000 0.000 0.266 329 M C 2.178 178.441 176.300 -0.062 0.000 1.076 329 M CA 0.712 55.951 55.300 -0.101 0.000 1.126 329 M CB -0.443 32.005 32.600 -0.254 0.000 1.392 329 M HN 0.120 nan 8.290 nan 0.000 0.440 330 L N 0.990 122.171 121.223 -0.070 0.000 2.187 330 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 330 L C 2.458 179.333 176.870 0.008 0.000 1.100 330 L CA 1.696 56.516 54.840 -0.032 0.000 0.765 330 L CB -0.656 41.399 42.059 -0.007 0.000 0.904 330 L HN 0.208 nan 8.230 nan 0.000 0.437 331 A N -1.879 120.966 122.820 0.042 0.000 1.968 331 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 331 A C 2.339 179.983 177.584 0.099 0.000 1.169 331 A CA 1.535 53.618 52.037 0.078 0.000 0.638 331 A CB -0.659 18.409 19.000 0.113 0.000 0.812 331 A HN 0.489 nan 8.150 nan 0.000 0.446 332 S N -0.312 115.448 115.700 0.101 0.000 2.419 332 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 332 S C 1.040 175.693 174.600 0.088 0.000 1.016 332 S CA 1.028 59.292 58.200 0.106 0.000 0.974 332 S CB -0.197 63.064 63.200 0.101 0.000 0.786 332 S HN 0.351 nan 8.310 nan 0.000 0.492 333 L N 1.256 122.520 121.223 0.068 0.000 2.685 333 L HA 0.418 4.757 4.340 -0.000 0.000 0.233 333 L C 0.217 177.159 176.870 0.119 0.000 1.173 333 L CA 0.321 55.212 54.840 0.086 0.000 0.961 333 L CB -0.875 41.220 42.059 0.060 0.000 1.217 333 L HN 0.396 nan 8.230 nan 0.000 0.478 334 M N -1.916 117.752 119.600 0.113 0.000 2.575 334 M HA 0.507 4.987 4.480 -0.000 0.000 0.284 334 M C -1.205 175.215 176.300 0.200 0.000 1.253 334 M CA -0.703 54.692 55.300 0.157 0.000 0.861 334 M CB 2.455 35.032 32.600 -0.038 0.000 1.733 334 M HN 0.091 nan 8.290 nan 0.000 0.462 335 N N -0.265 118.624 118.700 0.315 0.000 2.697 335 N HA 0.385 5.125 4.740 -0.000 0.000 0.272 335 N C -0.295 175.422 175.510 0.346 0.000 1.381 335 N CA -1.002 52.208 53.050 0.267 0.000 0.797 335 N CB 1.930 40.552 38.487 0.225 0.000 1.523 335 N HN 0.937 nan 8.380 nan 0.000 0.518 336 K N -0.708 119.837 120.400 0.242 0.000 2.366 336 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 336 K C -0.244 176.454 176.600 0.163 0.000 1.045 336 K CA 1.794 58.207 56.287 0.210 0.000 0.934 336 K CB -0.249 32.322 32.500 0.120 0.000 0.746 336 K HN 0.485 nan 8.250 nan 0.000 0.470 337 D N 0.054 120.587 120.400 0.221 0.000 2.441 337 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 337 D C 0.764 177.172 176.300 0.179 0.000 1.102 337 D CA 0.606 54.702 54.000 0.160 0.000 0.840 337 D CB 1.279 42.207 40.800 0.215 0.000 0.990 337 D HN 0.428 nan 8.370 nan 0.000 0.505 338 G N 0.163 109.197 108.800 0.390 0.000 2.342 338 G HA2 0.374 4.334 3.960 -0.000 0.000 0.297 338 G HA3 0.374 4.334 3.960 -0.000 0.000 0.297 338 G C -2.129 172.936 174.900 0.277 0.000 1.313 338 G CA -0.379 44.778 45.100 0.094 0.000 0.830 338 G HN 0.033 nan 8.290 nan 0.000 0.506 339 V N -0.393 119.440 119.914 -0.135 0.000 2.735 339 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 339 V C -1.087 175.026 176.094 0.032 0.000 1.061 339 V CA -0.954 61.356 62.300 0.016 0.000 0.913 339 V CB 1.664 33.479 31.823 -0.014 0.000 1.005 339 V HN 0.790 nan 8.190 nan 0.000 0.428 340 L N 6.708 128.053 121.223 0.203 0.000 2.319 340 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 340 L C 0.038 176.982 176.870 0.123 0.000 1.099 340 L CA 0.468 55.451 54.840 0.239 0.000 0.828 340 L CB 0.931 43.120 42.059 0.217 0.000 1.150 340 L HN 0.738 nan 8.230 nan 0.000 0.442 341 I N 0.301 120.938 120.570 0.111 0.000 3.023 341 I HA 0.717 4.887 4.170 -0.000 0.000 0.312 341 I C 0.266 176.428 176.117 0.074 0.000 1.056 341 I CA -0.940 60.395 61.300 0.059 0.000 1.033 341 I CB 1.802 39.793 38.000 -0.015 0.000 1.233 341 I HN 0.673 nan 8.210 nan 0.000 0.462 342 S N 0.809 116.553 115.700 0.073 0.000 3.755 342 S HA -0.229 4.241 4.470 -0.000 0.000 0.308 342 S C 0.402 175.071 174.600 0.116 0.000 0.816 342 S CA 1.087 59.358 58.200 0.118 0.000 1.342 342 S CB -1.877 61.413 63.200 0.149 0.000 1.606 342 S HN 1.092 nan 8.310 nan 0.000 0.476 343 E N 0.897 121.155 120.200 0.098 0.000 2.735 343 E HA -0.261 4.089 4.350 -0.000 0.000 0.261 343 E C 1.176 177.829 176.600 0.087 0.000 1.137 343 E CA 1.349 57.799 56.400 0.084 0.000 0.754 343 E CB -2.044 27.709 29.700 0.089 0.000 1.352 343 E HN 2.321 nan 8.360 nan 0.000 0.430 344 G N -0.396 108.463 108.800 0.098 0.000 2.155 344 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.257 344 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.257 344 G C 0.712 175.685 174.900 0.120 0.000 0.983 344 G CA 0.816 45.981 45.100 0.109 0.000 0.676 344 G HN 0.440 nan 8.290 nan 0.000 0.528 345 Q N -0.236 119.639 119.800 0.125 0.000 2.020 345 Q HA 0.152 4.492 4.340 -0.000 0.000 0.202 345 Q C 2.052 178.158 176.000 0.177 0.000 0.982 345 Q CA 1.418 57.304 55.803 0.139 0.000 0.838 345 Q CB -0.063 28.761 28.738 0.143 0.000 0.899 345 Q HN 0.661 nan 8.270 nan 0.000 0.423 346 G N -0.821 108.092 108.800 0.189 0.000 2.671 346 G HA2 0.483 4.443 3.960 -0.000 0.000 0.275 346 G HA3 0.483 4.443 3.960 -0.000 0.000 0.275 346 G C -1.502 173.571 174.900 0.288 0.000 1.368 346 G CA -0.474 44.771 45.100 0.242 0.000 1.044 346 G HN 0.158 nan 8.290 nan 0.000 0.543 347 F N -0.296 119.703 119.950 0.082 0.000 2.722 347 F HA 0.522 5.049 4.527 -0.000 0.000 0.336 347 F C -0.693 175.159 175.800 0.087 0.000 1.216 347 F CA -0.939 57.108 58.000 0.079 0.000 1.065 347 F CB 1.952 40.989 39.000 0.061 0.000 1.325 347 F HN 0.393 nan 8.300 nan 0.000 0.524 348 M N 6.573 125.997 119.600 -0.294 0.000 2.055 348 M HA 0.253 4.733 4.480 -0.000 0.000 0.347 348 M C 0.267 176.337 176.300 -0.383 0.000 1.123 348 M CA -0.268 54.929 55.300 -0.170 0.000 1.035 348 M CB 0.946 33.556 32.600 0.017 0.000 1.484 348 M HN 0.838 nan 8.290 nan 0.000 0.428 349 T N 2.476 116.882 114.554 -0.248 0.000 2.854 349 T HA -0.075 4.275 4.350 -0.000 0.000 0.336 349 T C 1.086 175.733 174.700 -0.087 0.000 1.095 349 T CA 0.765 62.766 62.100 -0.165 0.000 1.118 349 T CB 0.595 69.518 68.868 0.092 0.000 1.025 349 T HN 0.937 nan 8.240 nan 0.000 0.549 350 R N 1.025 121.425 120.500 -0.166 0.000 2.080 350 R HA 0.018 4.358 4.340 -0.000 0.000 0.222 350 R C 2.203 178.372 176.300 -0.218 0.000 1.107 350 R CA 0.724 56.585 56.100 -0.399 0.000 0.980 350 R CB -0.125 29.701 30.300 -0.790 0.000 0.879 350 R HN 0.684 nan 8.270 nan 0.000 0.439 351 E N 0.160 120.309 120.200 -0.085 0.000 2.204 351 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 351 E C 1.507 178.148 176.600 0.068 0.000 0.990 351 E CA 0.837 57.229 56.400 -0.014 0.000 0.821 351 E CB -0.155 29.563 29.700 0.029 0.000 0.750 351 E HN 0.295 nan 8.360 nan 0.000 0.477 352 F N 0.884 120.815 119.950 -0.032 0.000 2.325 352 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 352 F C 1.916 177.722 175.800 0.010 0.000 1.090 352 F CA 0.724 58.721 58.000 -0.005 0.000 1.392 352 F CB -0.173 38.824 39.000 -0.004 0.000 1.053 352 F HN -0.084 nan 8.300 nan 0.000 0.521 353 L N 0.048 121.169 121.223 -0.170 0.000 2.109 353 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 353 L C 2.349 179.142 176.870 -0.127 0.000 1.086 353 L CA 1.226 55.952 54.840 -0.190 0.000 0.760 353 L CB -0.613 41.469 42.059 0.038 0.000 0.910 353 L HN -0.023 nan 8.230 nan 0.000 0.437 354 K N -0.540 119.809 120.400 -0.085 0.000 2.155 354 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 354 K C 2.179 178.742 176.600 -0.061 0.000 1.052 354 K CA 1.235 57.495 56.287 -0.044 0.000 0.948 354 K CB -0.201 32.277 32.500 -0.037 0.000 0.728 354 K HN 0.115 nan 8.250 nan 0.000 0.448 355 S N 0.986 116.629 115.700 -0.096 0.000 2.571 355 S HA -0.062 4.407 4.470 -0.000 0.000 0.245 355 S C 0.541 175.061 174.600 -0.133 0.000 0.976 355 S CA 0.297 58.449 58.200 -0.080 0.000 0.954 355 S CB -0.426 62.771 63.200 -0.005 0.000 0.756 355 S HN 0.108 nan 8.310 nan 0.000 0.535 356 L N 2.954 124.080 121.223 -0.161 0.000 2.334 356 L HA 0.400 4.740 4.340 -0.000 0.000 0.277 356 L C 1.756 178.615 176.870 -0.019 0.000 1.075 356 L CA -1.038 53.730 54.840 -0.120 0.000 0.804 356 L CB 0.763 42.765 42.059 -0.095 0.000 1.174 356 L HN 0.219 nan 8.230 nan 0.000 0.438 357 R N 4.040 124.528 120.500 -0.021 0.000 2.340 357 R HA -0.088 4.252 4.340 -0.000 0.000 0.199 357 R C 1.044 177.391 176.300 0.078 0.000 0.998 357 R CA 1.053 57.162 56.100 0.016 0.000 0.874 357 R CB -0.505 29.783 30.300 -0.019 0.000 0.721 357 R HN 0.536 nan 8.270 nan 0.000 0.473 358 K N 0.577 121.071 120.400 0.156 0.000 2.051 358 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 358 K C -0.345 176.293 176.600 0.064 0.000 0.966 358 K CA 0.998 57.371 56.287 0.143 0.000 1.004 358 K CB -1.009 31.613 32.500 0.204 0.000 1.081 358 K HN 0.303 nan 8.250 nan 0.000 0.574 359 P HA 0.026 nan 4.420 nan 0.000 0.235 359 P C 0.616 177.780 177.300 -0.227 0.000 1.177 359 P CA 0.715 63.693 63.100 -0.203 0.000 0.785 359 P CB 0.017 31.498 31.700 -0.366 0.000 0.885 360 F N -0.140 119.677 119.950 -0.221 0.000 2.500 360 F HA -0.052 4.475 4.527 -0.000 0.000 0.294 360 F C 1.936 177.688 175.800 -0.080 0.000 1.101 360 F CA 1.243 59.106 58.000 -0.228 0.000 1.484 360 F CB -0.986 37.883 39.000 -0.217 0.000 1.110 360 F HN 0.024 nan 8.300 nan 0.000 0.603 361 G N -1.571 107.286 108.800 0.094 0.000 3.441 361 G HA2 0.073 4.032 3.960 -0.000 0.000 0.263 361 G HA3 0.073 4.032 3.960 -0.000 0.000 0.263 361 G C 0.676 175.626 174.900 0.083 0.000 1.014 361 G CA -0.146 44.996 45.100 0.070 0.000 0.833 361 G HN 0.245 nan 8.290 nan 0.000 0.514 362 D N -0.371 120.092 120.400 0.106 0.000 2.479 362 D HA 0.115 4.754 4.640 -0.000 0.000 0.221 362 D C 1.471 177.863 176.300 0.153 0.000 1.104 362 D CA -0.464 53.593 54.000 0.096 0.000 0.849 362 D CB 0.207 41.038 40.800 0.052 0.000 1.072 362 D HN 0.249 nan 8.370 nan 0.000 0.502 363 F N 1.387 121.319 119.950 -0.030 0.000 2.010 363 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 363 F C 2.359 178.204 175.800 0.074 0.000 1.146 363 F CA 1.231 59.224 58.000 -0.011 0.000 1.181 363 F CB 0.117 39.110 39.000 -0.012 0.000 0.965 363 F HN -0.193 nan 8.300 nan 0.000 0.480 364 M N -0.541 119.250 119.600 0.318 0.000 2.288 364 M HA -0.125 4.355 4.480 -0.000 0.000 0.266 364 M C 1.942 178.443 176.300 0.335 0.000 1.072 364 M CA 1.115 56.580 55.300 0.275 0.000 1.132 364 M CB -1.256 31.570 32.600 0.377 0.000 1.386 364 M HN 0.091 nan 8.290 nan 0.000 0.432 365 E N 0.805 121.191 120.200 0.310 0.000 2.097 365 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 365 E C -0.921 175.815 176.600 0.227 0.000 1.000 365 E CA 1.828 58.403 56.400 0.292 0.000 0.804 365 E CB -1.292 28.489 29.700 0.135 0.000 0.740 365 E HN 0.238 nan 8.360 nan 0.000 0.454 366 P HA -0.186 nan 4.420 nan 0.000 0.214 366 P C 0.978 178.321 177.300 0.071 0.000 1.163 366 P CA 1.837 64.968 63.100 0.052 0.000 0.883 366 P CB -0.069 31.605 31.700 -0.044 0.000 0.788 367 K N -0.763 119.638 120.400 0.001 0.000 2.034 367 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 367 K C 2.069 178.708 176.600 0.066 0.000 1.051 367 K CA 1.652 57.923 56.287 -0.026 0.000 0.931 367 K CB -1.746 30.672 32.500 -0.137 0.000 0.715 367 K HN 0.196 nan 8.250 nan 0.000 0.446 368 F N 2.078 122.085 119.950 0.095 0.000 2.120 368 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 368 F C 2.411 178.263 175.800 0.086 0.000 1.095 368 F CA 1.650 59.704 58.000 0.090 0.000 1.249 368 F CB -0.398 38.642 39.000 0.067 0.000 0.995 368 F HN 0.237 nan 8.300 nan 0.000 0.480 369 E N -1.050 119.305 120.200 0.259 0.000 2.106 369 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 369 E C 2.018 178.711 176.600 0.155 0.000 0.984 369 E CA 1.257 57.761 56.400 0.174 0.000 0.806 369 E CB -0.461 29.323 29.700 0.140 0.000 0.750 369 E HN 0.447 nan 8.360 nan 0.000 0.458 370 F N 1.857 121.834 119.950 0.045 0.000 2.098 370 F HA -0.036 4.491 4.527 -0.000 0.000 0.294 370 F C 2.304 178.157 175.800 0.088 0.000 1.107 370 F CA 1.292 59.315 58.000 0.038 0.000 1.234 370 F CB -0.477 38.503 39.000 -0.033 0.000 1.002 370 F HN -0.064 nan 8.300 nan 0.000 0.472 371 A N 0.182 122.989 122.820 -0.021 0.000 1.948 371 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 371 A C 2.300 179.851 177.584 -0.054 0.000 1.177 371 A CA 2.235 54.233 52.037 -0.065 0.000 0.636 371 A CB -1.505 17.507 19.000 0.019 0.000 0.815 371 A HN 0.330 nan 8.150 nan 0.000 0.449 372 V N -0.153 119.762 119.914 0.002 0.000 2.295 372 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 372 V C 2.449 178.510 176.094 -0.054 0.000 1.049 372 V CA 2.432 64.740 62.300 0.014 0.000 1.024 372 V CB -0.649 31.209 31.823 0.059 0.000 0.648 372 V HN 0.579 nan 8.190 nan 0.000 0.447 373 K N -0.873 119.468 120.400 -0.099 0.000 2.097 373 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 373 K C 2.080 178.562 176.600 -0.197 0.000 1.050 373 K CA 1.529 57.742 56.287 -0.123 0.000 0.938 373 K CB -0.309 32.138 32.500 -0.089 0.000 0.718 373 K HN 0.377 nan 8.250 nan 0.000 0.442 374 F N 2.697 122.343 119.950 -0.506 0.000 2.113 374 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 374 F C 1.658 177.295 175.800 -0.273 0.000 1.103 374 F CA 1.407 59.108 58.000 -0.498 0.000 1.248 374 F CB -0.090 38.420 39.000 -0.818 0.000 0.999 374 F HN 0.022 nan 8.300 nan 0.000 0.475 375 N N 0.472 119.107 118.700 -0.108 0.000 2.550 375 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 375 N C 1.738 177.158 175.510 -0.150 0.000 1.110 375 N CA 0.867 53.853 53.050 -0.107 0.000 0.912 375 N CB -0.383 38.113 38.487 0.014 0.000 0.968 375 N HN 0.368 nan 8.380 nan 0.000 0.448 376 A N 0.585 123.304 122.820 -0.168 0.000 2.066 376 A HA 0.027 4.346 4.320 -0.000 0.000 0.218 376 A C 2.161 179.634 177.584 -0.184 0.000 1.157 376 A CA 0.479 52.433 52.037 -0.137 0.000 0.670 376 A CB -0.361 18.570 19.000 -0.115 0.000 0.804 376 A HN 0.203 nan 8.150 nan 0.000 0.453 377 L N -0.791 120.252 121.223 -0.300 0.000 2.376 377 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 377 L C 0.129 176.829 176.870 -0.284 0.000 1.133 377 L CA 0.525 55.156 54.840 -0.348 0.000 0.816 377 L CB -0.593 41.131 42.059 -0.558 0.000 0.933 377 L HN 0.481 nan 8.230 nan 0.000 0.449 378 E N 0.877 120.944 120.200 -0.220 0.000 2.252 378 E HA -0.213 4.136 4.350 -0.000 0.000 0.218 378 E C -0.409 176.139 176.600 -0.086 0.000 1.253 378 E CA 0.076 56.409 56.400 -0.112 0.000 0.705 378 E CB -1.860 27.813 29.700 -0.045 0.000 1.172 378 E HN 0.450 nan 8.360 nan 0.000 0.369 379 L N 0.983 122.106 121.223 -0.167 0.000 2.399 379 L HA 0.401 4.741 4.340 -0.000 0.000 0.265 379 L C 0.865 177.732 176.870 -0.006 0.000 1.089 379 L CA -0.507 54.263 54.840 -0.117 0.000 0.802 379 L CB 0.625 42.539 42.059 -0.242 0.000 1.180 379 L HN 0.180 nan 8.230 nan 0.000 0.454 380 D N -1.792 118.628 120.400 0.034 0.000 2.621 380 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 380 D C 0.046 176.351 176.300 0.008 0.000 1.122 380 D CA -0.618 53.403 54.000 0.036 0.000 1.096 380 D CB 0.620 41.435 40.800 0.024 0.000 1.282 380 D HN 0.445 nan 8.370 nan 0.000 0.619 381 D N -0.532 119.891 120.400 0.038 0.000 2.123 381 D HA -0.151 4.488 4.640 -0.000 0.000 0.196 381 D C 1.771 177.974 176.300 -0.163 0.000 0.992 381 D CA 1.795 55.752 54.000 -0.072 0.000 0.833 381 D CB -0.192 40.794 40.800 0.310 0.000 0.954 381 D HN 0.245 nan 8.370 nan 0.000 0.455 382 S N 0.531 116.170 115.700 -0.101 0.000 2.374 382 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 382 S C 1.416 175.978 174.600 -0.064 0.000 1.037 382 S CA 1.369 59.452 58.200 -0.195 0.000 1.024 382 S CB -0.296 62.704 63.200 -0.334 0.000 0.861 382 S HN 0.307 nan 8.310 nan 0.000 0.456 383 D N 1.434 121.811 120.400 -0.038 0.000 2.103 383 D HA 0.012 4.652 4.640 -0.000 0.000 0.199 383 D C 2.015 178.349 176.300 0.057 0.000 0.978 383 D CA 0.760 54.774 54.000 0.022 0.000 0.829 383 D CB -0.474 40.335 40.800 0.016 0.000 0.981 383 D HN 0.309 nan 8.370 nan 0.000 0.464 384 L N 1.095 122.317 121.223 -0.002 0.000 2.131 384 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 384 L C 2.619 179.504 176.870 0.025 0.000 1.092 384 L CA 0.918 55.815 54.840 0.095 0.000 0.759 384 L CB -0.511 41.583 42.059 0.057 0.000 0.903 384 L HN -0.041 nan 8.230 nan 0.000 0.435 385 A N 1.054 123.715 122.820 -0.265 0.000 1.849 385 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 385 A C 2.207 179.933 177.584 0.236 0.000 1.202 385 A CA 2.048 54.035 52.037 -0.084 0.000 0.629 385 A CB -0.827 18.160 19.000 -0.022 0.000 0.834 385 A HN 0.349 nan 8.150 nan 0.000 0.447 386 I N -1.872 118.832 120.570 0.223 0.000 2.163 386 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 386 I C 2.427 178.716 176.117 0.286 0.000 1.085 386 I CA 1.944 63.397 61.300 0.255 0.000 1.347 386 I CB -0.607 37.520 38.000 0.213 0.000 1.044 386 I HN 0.417 nan 8.210 nan 0.000 0.408 387 F N 2.031 122.066 119.950 0.141 0.000 2.120 387 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 387 F C 2.366 178.257 175.800 0.153 0.000 1.095 387 F CA 1.544 59.633 58.000 0.149 0.000 1.249 387 F CB -0.271 38.818 39.000 0.148 0.000 0.995 387 F HN -0.085 nan 8.300 nan 0.000 0.480 388 I N 0.637 121.226 120.570 0.032 0.000 2.226 388 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 388 I C 2.741 178.886 176.117 0.046 0.000 1.100 388 I CA 1.433 62.700 61.300 -0.054 0.000 1.374 388 I CB -2.106 35.927 38.000 0.055 0.000 1.057 388 I HN 0.243 nan 8.210 nan 0.000 0.413 389 A N 0.547 123.493 122.820 0.210 0.000 1.908 389 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 389 A C 2.575 180.204 177.584 0.074 0.000 1.181 389 A CA 1.831 53.974 52.037 0.178 0.000 0.627 389 A CB -0.974 18.147 19.000 0.203 0.000 0.818 389 A HN 0.237 nan 8.150 nan 0.000 0.445 390 V N 0.483 120.426 119.914 0.048 0.000 2.255 390 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 390 V C 2.447 178.518 176.094 -0.038 0.000 1.051 390 V CA 2.197 64.516 62.300 0.032 0.000 1.018 390 V CB -0.722 31.146 31.823 0.074 0.000 0.641 390 V HN 0.601 nan 8.190 nan 0.000 0.445 391 I N -0.291 120.171 120.570 -0.180 0.000 2.194 391 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 391 I C 2.268 178.356 176.117 -0.049 0.000 1.093 391 I CA 1.890 63.088 61.300 -0.171 0.000 1.355 391 I CB -0.444 37.371 38.000 -0.308 0.000 1.046 391 I HN 0.287 nan 8.210 nan 0.000 0.413 392 I N 0.253 120.813 120.570 -0.017 0.000 2.202 392 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 392 I C 1.460 177.637 176.117 0.100 0.000 1.091 392 I CA 0.895 62.219 61.300 0.039 0.000 1.368 392 I CB -0.264 37.739 38.000 0.006 0.000 1.058 392 I HN 0.170 nan 8.210 nan 0.000 0.410 393 L N 2.032 123.313 121.223 0.097 0.000 2.930 393 L HA 0.099 4.439 4.340 -0.000 0.000 0.250 393 L C 0.318 177.234 176.870 0.076 0.000 1.320 393 L CA 0.600 55.510 54.840 0.116 0.000 1.163 393 L CB -1.478 40.649 42.059 0.113 0.000 1.542 393 L HN 0.096 nan 8.230 nan 0.000 0.428 394 S N 0.156 115.895 115.700 0.065 0.000 2.448 394 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 394 S C 1.427 176.046 174.600 0.032 0.000 1.195 394 S CA -0.247 57.977 58.200 0.040 0.000 1.051 394 S CB 1.425 64.643 63.200 0.030 0.000 0.948 394 S HN 0.592 nan 8.310 nan 0.000 0.493 395 G N 1.829 110.642 108.800 0.021 0.000 2.848 395 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 395 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 395 G C 0.622 175.513 174.900 -0.014 0.000 1.152 395 G CA -0.035 45.069 45.100 0.008 0.000 0.789 395 G HN 0.781 nan 8.290 nan 0.000 0.531 396 D N -0.021 120.363 120.400 -0.027 0.000 2.427 396 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 396 D C 0.250 176.483 176.300 -0.112 0.000 1.157 396 D CA -0.475 53.492 54.000 -0.055 0.000 0.828 396 D CB 0.326 41.100 40.800 -0.044 0.000 0.974 396 D HN -0.097 nan 8.370 nan 0.000 0.498 397 R N 2.668 123.097 120.500 -0.119 0.000 2.347 397 R HA 0.253 4.593 4.340 -0.000 0.000 0.304 397 R C -2.111 174.009 176.300 -0.300 0.000 1.072 397 R CA -1.914 54.031 56.100 -0.259 0.000 0.980 397 R CB -0.139 30.096 30.300 -0.109 0.000 0.986 397 R HN 0.202 nan 8.270 nan 0.000 0.448 398 P HA -0.045 nan 4.420 nan 0.000 0.267 398 P C 0.506 177.716 177.300 -0.150 0.000 1.200 398 P CA 0.396 63.320 63.100 -0.292 0.000 0.772 398 P CB 0.518 32.023 31.700 -0.325 0.000 0.855 399 G N 1.197 109.963 108.800 -0.058 0.000 2.155 399 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 399 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 399 G C 0.327 175.232 174.900 0.009 0.000 0.983 399 G CA 0.045 45.145 45.100 0.000 0.000 0.676 399 G HN 0.467 nan 8.290 nan 0.000 0.528 400 L N -1.282 119.935 121.223 -0.011 0.000 2.435 400 L HA 0.294 4.634 4.340 -0.000 0.000 0.258 400 L C 2.072 178.939 176.870 -0.003 0.000 1.257 400 L CA 0.343 55.182 54.840 -0.000 0.000 0.823 400 L CB 0.213 42.266 42.059 -0.010 0.000 1.111 400 L HN 0.140 nan 8.230 nan 0.000 0.543 401 L N -0.550 120.668 121.223 -0.008 0.000 2.758 401 L HA 0.196 4.536 4.340 -0.000 0.000 0.234 401 L C 0.003 176.864 176.870 -0.014 0.000 1.049 401 L CA 0.184 55.017 54.840 -0.011 0.000 0.908 401 L CB 0.472 42.523 42.059 -0.012 0.000 1.362 401 L HN 0.563 nan 8.230 nan 0.000 0.499 402 N N -0.373 118.316 118.700 -0.018 0.000 2.640 402 N HA 0.174 4.914 4.740 -0.000 0.000 0.262 402 N C 0.280 175.780 175.510 -0.016 0.000 1.174 402 N CA -0.065 52.974 53.050 -0.019 0.000 0.791 402 N CB 1.407 39.880 38.487 -0.024 0.000 1.279 402 N HN -0.213 nan 8.380 nan 0.000 0.535 403 V N 2.890 122.797 119.914 -0.011 0.000 2.515 403 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 403 V C 2.411 178.504 176.094 -0.002 0.000 1.058 403 V CA 1.424 63.720 62.300 -0.006 0.000 1.064 403 V CB -0.385 31.434 31.823 -0.006 0.000 0.675 403 V HN 0.607 nan 8.190 nan 0.000 0.461 404 K N 0.462 120.859 120.400 -0.004 0.000 2.001 404 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 404 K C -0.078 176.523 176.600 0.001 0.000 1.050 404 K CA 2.282 58.569 56.287 -0.000 0.000 0.934 404 K CB -1.194 31.304 32.500 -0.003 0.000 0.718 404 K HN 0.400 nan 8.250 nan 0.000 0.443 405 P HA -0.177 nan 4.420 nan 0.000 0.215 405 P C 1.262 178.565 177.300 0.004 0.000 1.157 405 P CA 1.497 64.593 63.100 -0.007 0.000 0.874 405 P CB -0.042 31.644 31.700 -0.024 0.000 0.790 406 I N -0.371 120.201 120.570 0.004 0.000 2.163 406 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 406 I C 2.303 178.442 176.117 0.038 0.000 1.085 406 I CA 1.663 62.978 61.300 0.025 0.000 1.347 406 I CB -0.719 37.295 38.000 0.024 0.000 1.044 406 I HN 0.014 nan 8.210 nan 0.000 0.408 407 E N 0.625 120.842 120.200 0.029 0.000 2.106 407 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 407 E C 1.696 178.319 176.600 0.038 0.000 0.984 407 E CA 1.204 57.625 56.400 0.034 0.000 0.806 407 E CB -0.151 29.565 29.700 0.026 0.000 0.750 407 E HN 0.487 nan 8.360 nan 0.000 0.458 408 D N 0.920 121.338 120.400 0.029 0.000 2.123 408 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 408 D C 2.017 178.340 176.300 0.037 0.000 0.992 408 D CA 0.946 54.963 54.000 0.028 0.000 0.833 408 D CB -0.153 40.657 40.800 0.018 0.000 0.954 408 D HN 0.228 nan 8.370 nan 0.000 0.455 409 I N 0.545 121.141 120.570 0.043 0.000 2.193 409 I HA -0.235 3.934 4.170 -0.000 0.000 0.240 409 I C 2.653 178.812 176.117 0.070 0.000 1.084 409 I CA 0.838 62.172 61.300 0.056 0.000 1.365 409 I CB -0.317 37.724 38.000 0.068 0.000 1.064 409 I HN -0.033 nan 8.210 nan 0.000 0.410 410 Q N 0.812 120.657 119.800 0.074 0.000 2.181 410 Q HA -0.306 4.034 4.340 -0.000 0.000 0.205 410 Q C 1.688 177.742 176.000 0.091 0.000 0.980 410 Q CA 2.257 58.111 55.803 0.085 0.000 0.862 410 Q CB -0.047 28.737 28.738 0.077 0.000 0.905 410 Q HN 0.452 nan 8.270 nan 0.000 0.429 411 D N -0.132 120.313 120.400 0.075 0.000 2.097 411 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 411 D C 1.804 178.148 176.300 0.073 0.000 0.989 411 D CA 1.220 55.265 54.000 0.076 0.000 0.827 411 D CB -0.151 40.683 40.800 0.056 0.000 0.966 411 D HN 0.190 nan 8.370 nan 0.000 0.456 412 N N -0.056 118.680 118.700 0.060 0.000 2.166 412 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 412 N C 1.944 177.495 175.510 0.068 0.000 1.019 412 N CA 0.709 53.789 53.050 0.051 0.000 0.856 412 N CB -0.232 38.280 38.487 0.042 0.000 0.993 412 N HN 0.295 nan 8.380 nan 0.000 0.426 413 L N 0.342 121.618 121.223 0.089 0.000 2.056 413 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 413 L C 2.332 179.289 176.870 0.145 0.000 1.078 413 L CA 0.680 55.589 54.840 0.115 0.000 0.749 413 L CB -0.327 41.807 42.059 0.125 0.000 0.901 413 L HN 0.157 nan 8.230 nan 0.000 0.433 414 L N -0.927 120.395 121.223 0.164 0.000 2.083 414 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 414 L C 2.665 179.606 176.870 0.119 0.000 1.083 414 L CA 1.189 56.181 54.840 0.253 0.000 0.752 414 L CB -0.454 41.776 42.059 0.285 0.000 0.899 414 L HN 0.334 nan 8.230 nan 0.000 0.433 415 Q N -0.255 119.575 119.800 0.050 0.000 2.046 415 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 415 Q C 2.506 178.471 176.000 -0.059 0.000 0.975 415 Q CA 1.580 57.362 55.803 -0.035 0.000 0.836 415 Q CB -0.318 28.416 28.738 -0.007 0.000 0.896 415 Q HN 0.554 nan 8.270 nan 0.000 0.428 416 A N 0.967 123.791 122.820 0.006 0.000 1.908 416 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 416 A C 2.047 179.636 177.584 0.009 0.000 1.181 416 A CA 1.274 53.321 52.037 0.015 0.000 0.627 416 A CB -0.611 18.424 19.000 0.058 0.000 0.818 416 A HN 0.344 nan 8.150 nan 0.000 0.445 417 L N -0.027 121.227 121.223 0.053 0.000 2.141 417 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 417 L C 2.151 178.973 176.870 -0.080 0.000 1.094 417 L CA 2.451 57.355 54.840 0.106 0.000 0.763 417 L CB -0.589 41.669 42.059 0.331 0.000 0.908 417 L HN 0.613 nan 8.230 nan 0.000 0.437 418 E N -0.829 119.101 120.200 -0.450 0.000 2.028 418 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 418 E C 2.177 178.579 176.600 -0.329 0.000 0.988 418 E CA 1.381 57.277 56.400 -0.839 0.000 0.799 418 E CB -0.235 28.829 29.700 -1.060 0.000 0.755 418 E HN 0.415 nan 8.360 nan 0.000 0.447 419 L N 1.456 122.556 121.223 -0.205 0.000 2.042 419 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 419 L C 2.461 179.297 176.870 -0.056 0.000 1.076 419 L CA 2.097 56.873 54.840 -0.106 0.000 0.749 419 L CB -0.822 41.194 42.059 -0.072 0.000 0.893 419 L HN 0.178 nan 8.230 nan 0.000 0.432 420 Q N -0.178 119.602 119.800 -0.034 0.000 2.077 420 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 420 Q C 2.105 178.130 176.000 0.042 0.000 0.989 420 Q CA 2.385 58.191 55.803 0.005 0.000 0.853 420 Q CB -0.673 28.083 28.738 0.031 0.000 0.907 420 Q HN 0.645 nan 8.270 nan 0.000 0.418 421 L N -0.139 121.109 121.223 0.042 0.000 2.083 421 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 421 L C 2.337 179.267 176.870 0.101 0.000 1.083 421 L CA 1.149 56.045 54.840 0.094 0.000 0.752 421 L CB -0.541 41.545 42.059 0.045 0.000 0.899 421 L HN 0.167 nan 8.230 nan 0.000 0.433 422 K N 0.580 120.991 120.400 0.019 0.000 1.973 422 K HA -0.073 4.246 4.320 -0.000 0.000 0.210 422 K C 2.122 178.728 176.600 0.011 0.000 1.045 422 K CA 1.211 57.503 56.287 0.010 0.000 0.937 422 K CB -0.812 31.670 32.500 -0.030 0.000 0.721 422 K HN 0.223 nan 8.250 nan 0.000 0.438 423 L N 1.309 122.526 121.223 -0.011 0.000 2.081 423 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 423 L C 2.281 179.116 176.870 -0.057 0.000 1.080 423 L CA 1.404 56.225 54.840 -0.031 0.000 0.754 423 L CB -0.527 41.510 42.059 -0.036 0.000 0.893 423 L HN 0.354 nan 8.230 nan 0.000 0.433 424 N N -1.614 117.055 118.700 -0.051 0.000 2.446 424 N HA -0.071 4.668 4.740 -0.000 0.000 0.179 424 N C 0.220 175.450 175.510 -0.467 0.000 1.054 424 N CA 0.226 53.151 53.050 -0.208 0.000 0.905 424 N CB 0.359 38.757 38.487 -0.148 0.000 0.973 424 N HN 0.431 nan 8.380 nan 0.000 0.448 425 H N -1.100 117.943 119.070 -0.046 0.000 2.712 425 H HA 0.171 4.726 4.556 -0.000 0.000 0.226 425 H C -2.082 173.226 175.328 -0.035 0.000 1.422 425 H CA -1.126 54.897 56.048 -0.042 0.000 1.270 425 H CB 1.455 31.189 29.762 -0.047 0.000 1.891 425 H HN 0.188 nan 8.280 nan 0.000 0.518 426 P HA -0.288 nan 4.420 nan 0.000 0.217 426 P C 1.643 178.957 177.300 0.024 0.000 1.158 426 P CA 2.060 65.169 63.100 0.015 0.000 0.887 426 P CB 0.344 32.038 31.700 -0.010 0.000 0.792 427 E N 0.041 120.256 120.200 0.025 0.000 2.033 427 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 427 E C 0.662 177.278 176.600 0.027 0.000 1.011 427 E CA 1.225 57.638 56.400 0.022 0.000 0.815 427 E CB -1.255 28.456 29.700 0.019 0.000 0.755 427 E HN 0.221 nan 8.360 nan 0.000 0.451 428 S N 1.323 117.052 115.700 0.048 0.000 2.457 428 S HA 0.153 4.623 4.470 -0.000 0.000 0.294 428 S C 0.010 174.612 174.600 0.004 0.000 1.201 428 S CA -0.539 57.669 58.200 0.013 0.000 1.112 428 S CB 1.111 64.300 63.200 -0.019 0.000 1.018 428 S HN 0.264 nan 8.310 nan 0.000 0.511 429 S N 3.125 118.824 115.700 -0.003 0.000 2.548 429 S HA 0.129 4.598 4.470 -0.000 0.000 0.277 429 S C 0.686 175.286 174.600 0.000 0.000 1.315 429 S CA -0.284 57.917 58.200 0.002 0.000 1.050 429 S CB -0.129 63.072 63.200 0.001 0.000 0.918 429 S HN 0.788 nan 8.310 nan 0.000 0.497 430 Q N 1.378 121.191 119.800 0.021 0.000 2.436 430 Q HA -0.218 4.121 4.340 -0.000 0.000 0.264 430 Q C 0.683 176.694 176.000 0.020 0.000 1.093 430 Q CA 0.688 56.514 55.803 0.037 0.000 0.994 430 Q CB -2.033 26.716 28.738 0.019 0.000 1.434 430 Q HN 0.787 nan 8.270 nan 0.000 0.520 431 L N -0.550 120.674 121.223 0.003 0.000 2.012 431 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 431 L C 1.896 178.758 176.870 -0.013 0.000 1.073 431 L CA 2.308 57.112 54.840 -0.059 0.000 0.748 431 L CB -0.571 41.413 42.059 -0.125 0.000 0.891 431 L HN 0.358 nan 8.230 nan 0.000 0.431 432 F N 0.412 120.307 119.950 -0.091 0.000 2.063 432 F HA -0.338 4.189 4.527 0.000 0.000 0.298 432 F C 2.325 178.101 175.800 -0.040 0.000 1.109 432 F CA 1.779 59.744 58.000 -0.058 0.000 1.212 432 F CB -1.027 37.960 39.000 -0.022 0.000 0.973 432 F HN 0.194 nan 8.300 nan 0.000 0.480 433 A N 0.026 122.794 122.820 -0.086 0.000 1.877 433 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 433 A C 2.265 179.763 177.584 -0.144 0.000 1.186 433 A CA 1.958 53.904 52.037 -0.153 0.000 0.620 433 A CB -0.744 18.233 19.000 -0.037 0.000 0.822 433 A HN 0.474 nan 8.150 nan 0.000 0.443 434 K N -0.797 119.538 120.400 -0.108 0.000 2.103 434 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 434 K C 1.910 178.424 176.600 -0.142 0.000 1.048 434 K CA 1.450 57.671 56.287 -0.110 0.000 0.930 434 K CB -0.404 32.027 32.500 -0.116 0.000 0.716 434 K HN 0.418 nan 8.250 nan 0.000 0.444 435 L N 1.327 122.428 121.223 -0.203 0.000 2.027 435 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 435 L C 1.864 178.653 176.870 -0.136 0.000 1.074 435 L CA 1.478 56.164 54.840 -0.256 0.000 0.745 435 L CB -0.334 41.513 42.059 -0.354 0.000 0.898 435 L HN 0.105 nan 8.230 nan 0.000 0.433 436 L N -0.810 120.308 121.223 -0.175 0.000 2.079 436 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 436 L C 2.660 179.535 176.870 0.008 0.000 1.081 436 L CA 1.388 56.182 54.840 -0.076 0.000 0.752 436 L CB -0.626 41.288 42.059 -0.242 0.000 0.896 436 L HN 0.426 nan 8.230 nan 0.000 0.433 437 Q N -0.193 119.592 119.800 -0.026 0.000 2.170 437 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 437 Q C 2.050 178.099 176.000 0.082 0.000 0.976 437 Q CA 1.062 56.874 55.803 0.015 0.000 0.858 437 Q CB 0.059 28.791 28.738 -0.009 0.000 0.907 437 Q HN 0.328 nan 8.270 nan 0.000 0.433 438 K N 0.230 120.704 120.400 0.124 0.000 2.360 438 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 438 K C 1.676 178.462 176.600 0.309 0.000 1.046 438 K CA 0.824 57.269 56.287 0.262 0.000 0.945 438 K CB -0.138 32.583 32.500 0.369 0.000 0.750 438 K HN 0.351 nan 8.250 nan 0.000 0.464 439 M N 0.414 120.164 119.600 0.249 0.000 2.358 439 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 439 M C 1.642 178.008 176.300 0.110 0.000 1.064 439 M CA 1.323 56.745 55.300 0.203 0.000 1.093 439 M CB -0.259 32.439 32.600 0.163 0.000 1.401 439 M HN 0.068 nan 8.290 nan 0.000 0.440 440 T N -0.095 114.520 114.554 0.101 0.000 2.770 440 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 440 T C 1.008 175.737 174.700 0.050 0.000 1.039 440 T CA 1.577 63.712 62.100 0.059 0.000 1.142 440 T CB -0.416 68.485 68.868 0.054 0.000 0.868 440 T HN 0.408 nan 8.240 nan 0.000 0.435 441 D N 1.227 121.691 120.400 0.107 0.000 2.218 441 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 441 D C 1.932 178.167 176.300 -0.108 0.000 0.976 441 D CA 0.562 54.624 54.000 0.103 0.000 0.853 441 D CB -0.374 40.639 40.800 0.354 0.000 0.939 441 D HN 0.289 nan 8.370 nan 0.000 0.481 442 L N 0.222 121.363 121.223 -0.137 0.000 2.023 442 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 442 L C 2.424 179.186 176.870 -0.179 0.000 1.073 442 L CA 0.751 55.410 54.840 -0.302 0.000 0.745 442 L CB -0.221 41.739 42.059 -0.165 0.000 0.900 442 L HN -0.049 nan 8.230 nan 0.000 0.435 443 R N 0.321 120.773 120.500 -0.081 0.000 2.094 443 R HA -0.219 4.120 4.340 -0.000 0.000 0.239 443 R C 2.139 178.390 176.300 -0.081 0.000 1.137 443 R CA 1.542 57.608 56.100 -0.058 0.000 0.943 443 R CB -1.019 29.266 30.300 -0.026 0.000 0.850 443 R HN 0.472 nan 8.270 nan 0.000 0.433 444 Q N 0.047 119.799 119.800 -0.079 0.000 2.002 444 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 444 Q C 2.201 178.121 176.000 -0.133 0.000 0.988 444 Q CA 1.635 57.389 55.803 -0.081 0.000 0.843 444 Q CB -0.367 28.341 28.738 -0.051 0.000 0.908 444 Q HN 0.193 nan 8.270 nan 0.000 0.420 445 I N -0.186 120.259 120.570 -0.209 0.000 2.185 445 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 445 I C 1.853 177.782 176.117 -0.314 0.000 1.088 445 I CA 1.193 62.302 61.300 -0.319 0.000 1.347 445 I CB -0.077 37.592 38.000 -0.552 0.000 1.041 445 I HN 0.025 nan 8.210 nan 0.000 0.415 446 V N 0.311 120.083 119.914 -0.238 0.000 2.229 446 V HA -0.301 3.819 4.120 -0.000 0.000 0.243 446 V C 2.652 178.693 176.094 -0.087 0.000 1.042 446 V CA 2.379 64.597 62.300 -0.136 0.000 1.000 446 V CB -1.554 30.227 31.823 -0.069 0.000 0.637 446 V HN 0.694 nan 8.190 nan 0.000 0.446 447 T N -0.863 113.643 114.554 -0.081 0.000 2.685 447 T HA -0.356 3.994 4.350 -0.000 0.000 0.268 447 T C 1.763 176.424 174.700 -0.064 0.000 1.034 447 T CA 2.233 64.296 62.100 -0.061 0.000 1.149 447 T CB -0.545 68.294 68.868 -0.048 0.000 0.860 447 T HN 0.629 nan 8.240 nan 0.000 0.449 448 E N 0.501 120.652 120.200 -0.082 0.000 2.058 448 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 448 E C 2.213 178.739 176.600 -0.122 0.000 0.997 448 E CA 1.567 57.911 56.400 -0.094 0.000 0.801 448 E CB -0.396 29.240 29.700 -0.107 0.000 0.746 448 E HN 0.876 nan 8.360 nan 0.000 0.450 449 H N -0.286 118.633 119.070 -0.252 0.000 2.352 449 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 449 H C 1.681 176.890 175.328 -0.198 0.000 1.097 449 H CA 2.013 57.860 56.048 -0.335 0.000 1.311 449 H CB -0.015 29.523 29.762 -0.373 0.000 1.377 449 H HN 0.090 nan 8.280 nan 0.000 0.504 450 V N 1.319 121.209 119.914 -0.041 0.000 3.444 450 V HA -0.120 4.000 4.120 -0.000 0.000 0.271 450 V C 1.811 177.862 176.094 -0.071 0.000 1.188 450 V CA 0.900 63.179 62.300 -0.036 0.000 1.168 450 V CB -0.273 31.536 31.823 -0.024 0.000 0.810 450 V HN 0.466 nan 8.190 nan 0.000 0.500 451 Q N 0.164 119.905 119.800 -0.099 0.000 2.061 451 Q HA 0.044 4.384 4.340 -0.000 0.000 0.195 451 Q C 2.255 178.206 176.000 -0.082 0.000 0.967 451 Q CA 1.173 56.931 55.803 -0.074 0.000 0.829 451 Q CB -0.460 28.237 28.738 -0.069 0.000 0.900 451 Q HN 0.535 nan 8.270 nan 0.000 0.450 452 L N 0.775 121.935 121.223 -0.104 0.000 1.990 452 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 452 L C 2.477 179.300 176.870 -0.079 0.000 1.072 452 L CA 1.324 56.127 54.840 -0.062 0.000 0.755 452 L CB -1.300 40.826 42.059 0.112 0.000 0.889 452 L HN 0.105 nan 8.230 nan 0.000 0.432 453 L N -1.018 120.165 121.223 -0.066 0.000 2.171 453 L HA -0.325 4.015 4.340 -0.000 0.000 0.216 453 L C 2.815 179.668 176.870 -0.028 0.000 1.084 453 L CA 1.244 56.074 54.840 -0.016 0.000 0.771 453 L CB -0.432 41.656 42.059 0.049 0.000 0.890 453 L HN 0.474 nan 8.230 nan 0.000 0.437 454 Q N -0.967 118.810 119.800 -0.038 0.000 2.063 454 Q HA -0.051 4.288 4.340 -0.000 0.000 0.194 454 Q C 2.385 178.353 176.000 -0.053 0.000 0.974 454 Q CA 1.247 57.033 55.803 -0.028 0.000 0.827 454 Q CB -0.332 28.394 28.738 -0.019 0.000 0.902 454 Q HN 0.345 nan 8.270 nan 0.000 0.462 455 V N 1.543 121.417 119.914 -0.067 0.000 2.311 455 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 455 V C 1.853 177.881 176.094 -0.111 0.000 1.077 455 V CA 1.469 63.722 62.300 -0.078 0.000 1.067 455 V CB -0.577 31.195 31.823 -0.086 0.000 0.659 455 V HN 0.259 nan 8.190 nan 0.000 0.451 456 I N 0.485 120.950 120.570 -0.175 0.000 2.664 456 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 456 I C 0.980 177.004 176.117 -0.155 0.000 1.120 456 I CA 0.432 61.578 61.300 -0.257 0.000 1.503 456 I CB -0.582 37.073 38.000 -0.575 0.000 1.506 456 I HN -0.026 nan 8.210 nan 0.000 0.621 457 K N 2.080 122.437 120.400 -0.072 0.000 2.447 457 K HA 0.298 4.617 4.320 -0.000 0.000 0.205 457 K C 0.230 176.827 176.600 -0.004 0.000 1.059 457 K CA 0.139 56.415 56.287 -0.018 0.000 1.065 457 K CB 0.332 32.832 32.500 -0.001 0.000 0.885 457 K HN 0.297 nan 8.250 nan 0.000 0.545 458 K N 0.994 121.383 120.400 -0.018 0.000 3.095 458 K HA 0.212 4.532 4.320 -0.000 0.000 0.220 458 K C -0.545 176.064 176.600 0.015 0.000 1.216 458 K CA 0.008 56.293 56.287 -0.003 0.000 1.167 458 K CB 0.693 33.186 32.500 -0.011 0.000 1.199 458 K HN -0.219 nan 8.250 nan 0.000 0.458 459 T N 0.966 115.540 114.554 0.034 0.000 3.905 459 T HA 0.036 4.386 4.350 -0.000 0.000 0.227 459 T C -1.193 173.547 174.700 0.067 0.000 1.055 459 T CA -0.699 61.441 62.100 0.067 0.000 1.607 459 T CB 0.276 69.236 68.868 0.154 0.000 0.781 459 T HN 0.219 nan 8.240 nan 0.000 0.639 460 E N 2.597 122.822 120.200 0.041 0.000 0.773 460 E HA -0.105 4.245 4.350 -0.000 0.000 0.322 460 E C 0.636 177.267 176.600 0.053 0.000 0.646 460 E CA 1.126 57.546 56.400 0.034 0.000 1.177 460 E CB -0.975 28.732 29.700 0.012 0.000 0.624 460 E HN 0.819 nan 8.360 nan 0.000 0.334 467 P HA -0.113 nan 4.420 nan 0.000 0.218 467 P C 1.788 179.169 177.300 0.137 0.000 1.146 467 P CA 1.158 64.409 63.100 0.251 0.000 0.813 467 P CB 0.046 31.835 31.700 0.148 0.000 0.778 468 L N -1.277 120.006 121.223 0.101 0.000 1.989 468 L HA -0.176 4.163 4.340 -0.000 0.000 0.211 468 L C 2.425 179.337 176.870 0.070 0.000 1.071 468 L CA 1.803 56.684 54.840 0.070 0.000 0.749 468 L CB -1.463 40.632 42.059 0.060 0.000 0.890 468 L HN -0.065 nan 8.230 nan 0.000 0.431 469 L N -1.412 119.826 121.223 0.024 0.000 2.012 469 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 469 L C 2.673 179.638 176.870 0.158 0.000 1.073 469 L CA 1.351 56.230 54.840 0.064 0.000 0.748 469 L CB -0.598 41.361 42.059 -0.168 0.000 0.891 469 L HN 0.408 nan 8.230 nan 0.000 0.431 470 Q N -0.369 119.431 119.800 0.001 0.000 2.077 470 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 470 Q C 2.139 178.251 176.000 0.187 0.000 0.989 470 Q CA 2.027 57.898 55.803 0.113 0.000 0.853 470 Q CB -0.159 28.669 28.738 0.151 0.000 0.907 470 Q HN 0.343 nan 8.270 nan 0.000 0.418 471 E N 0.788 121.067 120.200 0.132 0.000 2.265 471 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 471 E C 1.441 178.073 176.600 0.053 0.000 0.996 471 E CA 0.686 57.139 56.400 0.089 0.000 0.832 471 E CB -0.123 29.614 29.700 0.062 0.000 0.756 471 E HN 0.372 nan 8.360 nan 0.000 0.491 472 I N -0.046 120.574 120.570 0.084 0.000 3.291 472 I HA -0.064 4.106 4.170 -0.000 0.000 0.279 472 I C -0.031 175.776 176.117 -0.517 0.000 1.294 472 I CA 0.329 61.525 61.300 -0.175 0.000 1.428 472 I CB -0.078 37.819 38.000 -0.172 0.000 1.070 472 I HN 0.032 nan 8.210 nan 0.000 0.478 473 Y N 0.000 120.303 120.300 0.004 0.000 2.660 473 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 473 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 473 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758