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 3b3k_1_A 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 KKTETDMSLH PLLQEIYKDL 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 2.108 117.806 115.700 -0.003 0.000 2.603 208 S HA 0.203 4.673 4.470 -0.001 0.000 0.220 208 S C 1.386 175.986 174.600 0.001 0.000 0.967 208 S CA 0.493 58.690 58.200 -0.005 0.000 0.920 208 S CB 0.318 63.512 63.200 -0.011 0.000 0.773 208 S HN 0.536 nan 8.310 nan 0.000 0.529 209 A N 2.039 124.861 122.820 0.004 0.000 1.984 209 A HA 0.080 4.399 4.320 -0.001 0.000 0.214 209 A C 1.904 179.496 177.584 0.013 0.000 1.173 209 A CA 0.858 52.900 52.037 0.009 0.000 0.673 209 A CB -0.298 18.706 19.000 0.007 0.000 0.830 209 A HN 0.455 nan 8.150 nan 0.000 0.453 210 D N 0.270 120.676 120.400 0.011 0.000 2.183 210 D HA -0.057 4.583 4.640 -0.001 0.000 0.203 210 D C 1.945 178.258 176.300 0.021 0.000 0.969 210 D CA 0.770 54.778 54.000 0.012 0.000 0.842 210 D CB -0.113 40.691 40.800 0.007 0.000 0.957 210 D HN 0.415 nan 8.370 nan 0.000 0.484 211 L N 0.714 121.948 121.223 0.018 0.000 2.046 211 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 211 L C 2.546 179.436 176.870 0.035 0.000 1.077 211 L CA 0.919 55.773 54.840 0.023 0.000 0.747 211 L CB -0.238 41.825 42.059 0.007 0.000 0.896 211 L HN -0.096 nan 8.230 nan 0.000 0.432 212 R N 0.213 120.730 120.500 0.028 0.000 2.096 212 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 212 R C 2.236 178.572 176.300 0.059 0.000 1.127 212 R CA 1.377 57.498 56.100 0.036 0.000 0.968 212 R CB -0.958 29.356 30.300 0.024 0.000 0.861 212 R HN 0.351 nan 8.270 nan 0.000 0.440 213 A N 0.884 123.737 122.820 0.055 0.000 1.969 213 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 213 A C 2.135 179.784 177.584 0.108 0.000 1.169 213 A CA 0.815 52.895 52.037 0.071 0.000 0.635 213 A CB -0.329 18.698 19.000 0.044 0.000 0.810 213 A HN 0.200 nan 8.150 nan 0.000 0.445 214 L N -0.391 120.889 121.223 0.095 0.000 2.072 214 L HA 0.077 4.417 4.340 -0.001 0.000 0.205 214 L C 2.609 179.589 176.870 0.184 0.000 1.079 214 L CA 1.960 56.880 54.840 0.133 0.000 0.752 214 L CB -0.819 41.294 42.059 0.090 0.000 0.906 214 L HN 0.307 nan 8.230 nan 0.000 0.436 215 A N -0.631 122.271 122.820 0.136 0.000 1.902 215 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 215 A C 2.284 179.977 177.584 0.182 0.000 1.181 215 A CA 1.889 54.008 52.037 0.137 0.000 0.623 215 A CB -0.502 18.547 19.000 0.081 0.000 0.818 215 A HN 0.373 nan 8.150 nan 0.000 0.443 216 K N -0.881 119.624 120.400 0.175 0.000 2.026 216 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 216 K C 1.939 178.671 176.600 0.221 0.000 1.048 216 K CA 1.759 58.168 56.287 0.204 0.000 0.929 216 K CB -0.604 31.989 32.500 0.155 0.000 0.713 216 K HN 0.758 nan 8.250 nan 0.000 0.439 217 H N 0.287 119.430 119.070 0.122 0.000 2.290 217 H HA -0.058 4.497 4.556 -0.001 0.000 0.298 217 H C 1.678 177.096 175.328 0.150 0.000 1.087 217 H CA 2.129 58.240 56.048 0.105 0.000 1.291 217 H CB -0.320 29.486 29.762 0.072 0.000 1.369 217 H HN 0.068 nan 8.280 nan 0.000 0.492 218 L N -0.893 120.393 121.223 0.105 0.000 2.042 218 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 218 L C 2.366 179.412 176.870 0.293 0.000 1.076 218 L CA 1.528 56.466 54.840 0.164 0.000 0.749 218 L CB -0.686 41.535 42.059 0.271 0.000 0.893 218 L HN 0.346 nan 8.230 nan 0.000 0.432 219 Y N 1.143 121.516 120.300 0.122 0.000 2.207 219 Y HA -0.316 4.234 4.550 -0.000 0.000 0.287 219 Y C 2.245 178.245 175.900 0.167 0.000 1.156 219 Y CA 1.757 59.928 58.100 0.119 0.000 1.182 219 Y CB -0.497 38.003 38.460 0.066 0.000 0.979 219 Y HN 0.298 nan 8.280 nan 0.000 0.521 220 D N -1.000 119.387 120.400 -0.021 0.000 2.117 220 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 220 D C 2.021 178.265 176.300 -0.093 0.000 0.987 220 D CA 1.896 55.819 54.000 -0.129 0.000 0.829 220 D CB -0.067 40.697 40.800 -0.059 0.000 0.961 220 D HN 0.343 nan 8.370 nan 0.000 0.460 221 S N -1.170 114.510 115.700 -0.034 0.000 2.428 221 S HA -0.106 4.364 4.470 -0.001 0.000 0.230 221 S C 1.652 176.342 174.600 0.150 0.000 1.014 221 S CA 0.406 58.624 58.200 0.030 0.000 0.957 221 S CB -0.549 62.649 63.200 -0.003 0.000 0.784 221 S HN 0.433 nan 8.310 nan 0.000 0.499 222 Y N 2.728 123.084 120.300 0.092 0.000 2.145 222 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 222 Y C 1.920 177.812 175.900 -0.014 0.000 1.145 222 Y CA 1.282 59.375 58.100 -0.011 0.000 1.148 222 Y CB -0.310 38.178 38.460 0.047 0.000 0.981 222 Y HN 0.100 nan 8.280 nan 0.000 0.507 223 I N 0.724 121.262 120.570 -0.053 0.000 2.286 223 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 223 I C 1.977 177.988 176.117 -0.176 0.000 1.115 223 I CA 1.567 62.778 61.300 -0.149 0.000 1.392 223 I CB -1.196 36.679 38.000 -0.208 0.000 1.065 223 I HN 0.302 nan 8.210 nan 0.000 0.418 224 K N 0.340 120.641 120.400 -0.166 0.000 2.365 224 K HA -0.006 4.314 4.320 -0.001 0.000 0.199 224 K C 1.869 178.320 176.600 -0.249 0.000 1.045 224 K CA 0.971 57.160 56.287 -0.164 0.000 0.962 224 K CB 0.057 32.486 32.500 -0.118 0.000 0.759 224 K HN 0.205 nan 8.250 nan 0.000 0.469 225 S N -0.131 115.316 115.700 -0.422 0.000 2.505 225 S HA 0.179 4.649 4.470 -0.001 0.000 0.216 225 S C -0.172 173.862 174.600 -0.944 0.000 1.018 225 S CA -0.167 57.615 58.200 -0.697 0.000 0.911 225 S CB 0.313 62.974 63.200 -0.900 0.000 0.818 225 S HN 0.047 nan 8.310 nan 0.000 0.497 226 F N 1.852 121.599 119.950 -0.339 0.000 2.382 226 F HA 0.446 4.972 4.527 -0.001 0.000 0.361 226 F C -2.049 173.603 175.800 -0.248 0.000 1.109 226 F CA -2.546 55.244 58.000 -0.350 0.000 1.031 226 F CB 0.959 39.604 39.000 -0.591 0.000 1.234 226 F HN -0.117 nan 8.300 nan 0.000 0.445 227 P HA -0.163 nan 4.420 nan 0.000 0.215 227 P C 0.085 177.394 177.300 0.015 0.000 1.153 227 P CA 1.092 64.184 63.100 -0.013 0.000 0.853 227 P CB 0.365 32.062 31.700 -0.005 0.000 0.788 228 L N 0.345 121.588 121.223 0.033 0.000 2.356 228 L HA 0.300 4.640 4.340 -0.001 0.000 0.264 228 L C 0.297 177.191 176.870 0.039 0.000 1.029 228 L CA -0.655 54.210 54.840 0.042 0.000 0.897 228 L CB -0.270 41.821 42.059 0.054 0.000 1.256 228 L HN -0.095 nan 8.230 nan 0.000 0.444 229 T N -0.246 114.344 114.554 0.059 0.000 2.726 229 T HA 0.127 4.476 4.350 -0.001 0.000 0.294 229 T C 1.124 175.904 174.700 0.134 0.000 1.013 229 T CA -0.065 62.106 62.100 0.119 0.000 0.996 229 T CB 0.754 69.746 68.868 0.208 0.000 1.016 229 T HN 0.608 nan 8.240 nan 0.000 0.529 230 K N 0.126 120.633 120.400 0.178 0.000 2.097 230 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 230 K C 2.478 179.150 176.600 0.121 0.000 1.050 230 K CA 1.029 57.399 56.287 0.139 0.000 0.938 230 K CB -0.839 31.747 32.500 0.144 0.000 0.718 230 K HN 0.702 nan 8.250 nan 0.000 0.442 231 A N 1.894 124.796 122.820 0.136 0.000 1.859 231 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 231 A C 2.076 179.714 177.584 0.091 0.000 1.198 231 A CA 2.177 54.280 52.037 0.110 0.000 0.629 231 A CB -0.668 18.410 19.000 0.131 0.000 0.830 231 A HN 0.409 nan 8.150 nan 0.000 0.446 232 K N -0.556 119.900 120.400 0.093 0.000 2.032 232 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 232 K C 2.181 178.828 176.600 0.078 0.000 1.048 232 K CA 1.457 57.790 56.287 0.077 0.000 0.927 232 K CB -0.413 32.131 32.500 0.072 0.000 0.712 232 K HN 0.370 nan 8.250 nan 0.000 0.441 233 A N 1.459 124.332 122.820 0.088 0.000 1.892 233 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 233 A C 2.052 179.690 177.584 0.090 0.000 1.188 233 A CA 1.667 53.762 52.037 0.097 0.000 0.631 233 A CB -0.530 18.533 19.000 0.105 0.000 0.822 233 A HN 0.254 nan 8.150 nan 0.000 0.447 234 R N -0.255 120.293 120.500 0.081 0.000 2.092 234 R HA 0.042 4.382 4.340 -0.001 0.000 0.231 234 R C 2.366 178.695 176.300 0.048 0.000 1.119 234 R CA 1.350 57.490 56.100 0.066 0.000 0.970 234 R CB -1.656 28.680 30.300 0.060 0.000 0.864 234 R HN 0.534 nan 8.270 nan 0.000 0.440 235 A N 1.141 123.990 122.820 0.049 0.000 1.908 235 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 235 A C 2.294 179.895 177.584 0.029 0.000 1.181 235 A CA 1.366 53.425 52.037 0.036 0.000 0.627 235 A CB -0.531 18.493 19.000 0.040 0.000 0.818 235 A HN 0.222 nan 8.150 nan 0.000 0.445 236 I N -0.688 119.906 120.570 0.041 0.000 2.315 236 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 236 I C 2.268 178.388 176.117 0.005 0.000 1.117 236 I CA 0.867 62.187 61.300 0.034 0.000 1.404 236 I CB -0.254 37.783 38.000 0.063 0.000 1.071 236 I HN 0.274 nan 8.210 nan 0.000 0.419 237 L N 0.346 121.580 121.223 0.018 0.000 2.156 237 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 237 L C 1.367 178.207 176.870 -0.049 0.000 1.095 237 L CA 0.797 55.625 54.840 -0.020 0.000 0.770 237 L CB -0.551 41.538 42.059 0.049 0.000 0.914 237 L HN 0.349 nan 8.230 nan 0.000 0.439 238 T N -1.935 112.608 114.554 -0.019 0.000 2.978 238 T HA 0.163 4.512 4.350 -0.001 0.000 0.278 238 T C 1.451 176.129 174.700 -0.037 0.000 0.945 238 T CA -0.052 62.034 62.100 -0.024 0.000 1.070 238 T CB 0.688 69.552 68.868 -0.005 0.000 0.948 238 T HN 0.320 nan 8.240 nan 0.000 0.617 239 G N 3.438 112.200 108.800 -0.064 0.000 2.790 239 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 239 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 239 G C 1.560 176.435 174.900 -0.042 0.000 1.095 239 G CA 0.347 45.406 45.100 -0.068 0.000 0.713 239 G HN 0.586 nan 8.290 nan 0.000 0.603 240 K N 0.548 120.930 120.400 -0.030 0.000 1.984 240 K HA -0.042 4.278 4.320 -0.001 0.000 0.209 240 K C 1.314 177.906 176.600 -0.014 0.000 1.046 240 K CA 0.691 56.967 56.287 -0.020 0.000 0.934 240 K CB -1.285 31.206 32.500 -0.014 0.000 0.717 240 K HN 0.174 nan 8.250 nan 0.000 0.438 241 T N 3.311 117.859 114.554 -0.009 0.000 2.891 241 T HA 0.055 4.405 4.350 -0.001 0.000 0.258 241 T C 0.045 174.744 174.700 -0.002 0.000 0.942 241 T CA 0.398 62.498 62.100 -0.001 0.000 1.200 241 T CB -0.352 68.520 68.868 0.006 0.000 0.922 241 T HN 0.081 nan 8.240 nan 0.000 0.585 242 T N 2.959 117.512 114.554 -0.002 0.000 3.243 242 T HA 0.132 4.482 4.350 -0.001 0.000 0.245 242 T C 0.708 175.412 174.700 0.007 0.000 1.263 242 T CA -0.563 61.537 62.100 -0.000 0.000 1.228 242 T CB 0.140 69.005 68.868 -0.005 0.000 1.097 242 T HN 0.452 nan 8.240 nan 0.000 0.628 243 D N 1.688 122.094 120.400 0.011 0.000 2.346 243 D HA 0.079 4.719 4.640 -0.001 0.000 0.206 243 D C 0.761 177.073 176.300 0.019 0.000 1.001 243 D CA 0.558 54.567 54.000 0.015 0.000 0.871 243 D CB 0.622 41.432 40.800 0.017 0.000 0.943 243 D HN 0.332 nan 8.370 nan 0.000 0.518 244 K N 0.701 121.114 120.400 0.022 0.000 2.536 244 K HA 0.124 4.443 4.320 -0.001 0.000 0.335 244 K C -1.354 175.267 176.600 0.035 0.000 1.390 244 K CA -0.074 56.231 56.287 0.031 0.000 1.083 244 K CB 0.900 33.421 32.500 0.035 0.000 1.416 244 K HN -0.228 nan 8.250 nan 0.000 0.509 245 S N 2.850 118.569 115.700 0.032 0.000 2.652 245 S HA 0.535 5.005 4.470 -0.001 0.000 0.270 245 S C -2.147 172.489 174.600 0.061 0.000 1.243 245 S CA -0.881 57.336 58.200 0.028 0.000 0.999 245 S CB 0.980 64.184 63.200 0.006 0.000 0.973 245 S HN 0.494 nan 8.310 nan 0.000 0.544 246 P HA 0.387 nan 4.420 nan 0.000 0.285 246 P C -1.306 176.090 177.300 0.159 0.000 1.269 246 P CA -0.598 62.581 63.100 0.132 0.000 0.844 246 P CB 0.573 32.365 31.700 0.152 0.000 1.094 247 F N 1.776 121.761 119.950 0.059 0.000 2.411 247 F HA 0.242 4.769 4.527 -0.001 0.000 0.355 247 F C -0.241 175.614 175.800 0.091 0.000 1.117 247 F CA -0.498 57.528 58.000 0.042 0.000 1.139 247 F CB 0.694 39.690 39.000 -0.007 0.000 1.120 247 F HN -0.039 nan 8.300 nan 0.000 0.493 248 V N 7.988 127.691 119.914 -0.353 0.000 2.405 248 V HA 0.107 4.226 4.120 -0.001 0.000 0.264 248 V C 0.407 176.424 176.094 -0.128 0.000 1.048 248 V CA -0.456 61.798 62.300 -0.078 0.000 0.966 248 V CB 0.335 32.161 31.823 0.005 0.000 1.015 248 V HN 0.450 nan 8.190 nan 0.000 0.477 249 I N 7.535 128.102 120.570 -0.005 0.000 2.337 249 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 249 I C 0.356 176.369 176.117 -0.175 0.000 1.046 249 I CA 0.184 61.377 61.300 -0.177 0.000 1.324 249 I CB 0.553 38.465 38.000 -0.147 0.000 1.409 249 I HN 0.889 nan 8.210 nan 0.000 0.494 250 Y N 3.940 123.984 120.300 -0.426 0.000 2.791 250 Y HA 0.371 4.921 4.550 -0.001 0.000 0.263 250 Y C -0.441 175.234 175.900 -0.374 0.000 1.089 250 Y CA -0.866 57.054 58.100 -0.300 0.000 1.253 250 Y CB 0.316 38.712 38.460 -0.108 0.000 1.360 250 Y HN 0.516 nan 8.280 nan 0.000 0.569 251 D N -1.603 118.160 120.400 -1.062 0.000 2.809 251 D HA 0.068 4.708 4.640 -0.001 0.000 0.336 251 D C 0.386 176.341 176.300 -0.575 0.000 1.367 251 D CA -0.531 53.099 54.000 -0.616 0.000 0.815 251 D CB 0.277 40.840 40.800 -0.395 0.000 1.381 251 D HN -0.077 nan 8.370 nan 0.000 0.471 252 M N 0.415 119.911 119.600 -0.172 0.000 2.086 252 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 252 M C 1.777 177.991 176.300 -0.144 0.000 1.067 252 M CA 1.988 57.240 55.300 -0.079 0.000 1.116 252 M CB -1.742 30.867 32.600 0.015 0.000 1.348 252 M HN 0.640 nan 8.290 nan 0.000 0.407 253 N N 0.237 118.838 118.700 -0.165 0.000 2.104 253 N HA -0.117 4.623 4.740 -0.001 0.000 0.190 253 N C 1.552 176.965 175.510 -0.162 0.000 1.024 253 N CA 2.072 55.041 53.050 -0.135 0.000 0.853 253 N CB -0.001 38.416 38.487 -0.116 0.000 1.008 253 N HN 0.205 nan 8.380 nan 0.000 0.424 254 S N 0.094 115.598 115.700 -0.327 0.000 2.355 254 S HA -0.077 4.393 4.470 -0.001 0.000 0.222 254 S C 1.869 176.388 174.600 -0.135 0.000 1.031 254 S CA 0.905 58.942 58.200 -0.272 0.000 0.993 254 S CB -0.511 62.270 63.200 -0.698 0.000 0.859 254 S HN 0.434 nan 8.310 nan 0.000 0.453 255 L N 1.241 122.286 121.223 -0.296 0.000 2.042 255 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 255 L C 2.363 179.149 176.870 -0.141 0.000 1.076 255 L CA 1.567 56.277 54.840 -0.216 0.000 0.749 255 L CB -0.296 41.677 42.059 -0.143 0.000 0.893 255 L HN 0.332 nan 8.230 nan 0.000 0.432 256 M N -1.306 118.233 119.600 -0.100 0.000 2.065 256 M HA -0.263 4.216 4.480 -0.001 0.000 0.259 256 M C 2.110 178.353 176.300 -0.094 0.000 1.071 256 M CA 2.008 57.269 55.300 -0.066 0.000 1.109 256 M CB -0.059 32.512 32.600 -0.049 0.000 1.313 256 M HN 0.283 nan 8.290 nan 0.000 0.408 257 M N -0.315 119.236 119.600 -0.081 0.000 2.374 257 M HA -0.036 4.443 4.480 -0.001 0.000 0.264 257 M C 2.145 178.221 176.300 -0.373 0.000 1.067 257 M CA 1.274 56.494 55.300 -0.133 0.000 1.103 257 M CB -1.830 30.781 32.600 0.017 0.000 1.402 257 M HN 0.481 nan 8.290 nan 0.000 0.444 258 G N 0.091 108.702 108.800 -0.315 0.000 2.479 258 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.220 258 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.220 258 G C 1.432 175.975 174.900 -0.595 0.000 1.115 258 G CA 0.371 45.140 45.100 -0.551 0.000 0.757 258 G HN 0.512 nan 8.290 nan 0.000 0.560 259 E N -0.171 119.807 120.200 -0.370 0.000 2.502 259 E HA -0.017 4.333 4.350 -0.001 0.000 0.194 259 E C 1.513 178.027 176.600 -0.142 0.000 1.062 259 E CA 0.412 56.715 56.400 -0.161 0.000 0.867 259 E CB 0.241 29.940 29.700 -0.003 0.000 0.888 259 E HN 0.477 nan 8.360 nan 0.000 0.510 260 D N 1.242 121.495 120.400 -0.244 0.000 2.290 260 D HA -0.091 4.549 4.640 -0.001 0.000 0.224 260 D C 1.554 177.725 176.300 -0.215 0.000 0.967 260 D CA 0.873 54.753 54.000 -0.199 0.000 0.893 260 D CB 0.264 40.939 40.800 -0.208 0.000 1.037 260 D HN -0.094 nan 8.370 nan 0.000 0.477 261 K N 0.313 120.498 120.400 -0.357 0.000 2.458 261 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 261 K C 0.355 176.846 176.600 -0.181 0.000 1.024 261 K CA 0.059 56.176 56.287 -0.284 0.000 1.108 261 K CB 0.629 32.889 32.500 -0.401 0.000 0.846 261 K HN 0.324 nan 8.250 nan 0.000 0.518 262 I N 0.206 120.685 120.570 -0.151 0.000 3.145 262 I HA 0.200 4.370 4.170 -0.001 0.000 0.313 262 I C 0.372 176.535 176.117 0.076 0.000 1.122 262 I CA -1.068 60.230 61.300 -0.002 0.000 0.987 262 I CB 2.149 40.163 38.000 0.023 0.000 1.236 262 I HN -0.216 nan 8.210 nan 0.000 0.453 263 K N 2.425 122.904 120.400 0.133 0.000 3.100 263 K HA 0.211 4.531 4.320 -0.001 0.000 0.256 263 K C -0.742 175.909 176.600 0.085 0.000 1.146 263 K CA -0.237 56.090 56.287 0.067 0.000 1.233 263 K CB -0.403 32.100 32.500 0.005 0.000 1.226 263 K HN 0.294 nan 8.250 nan 0.000 0.442 264 F N 1.692 121.594 119.950 -0.080 0.000 2.487 264 F HA 0.069 4.595 4.527 -0.001 0.000 0.364 264 F C 1.296 177.022 175.800 -0.124 0.000 1.126 264 F CA 0.307 58.266 58.000 -0.068 0.000 1.135 264 F CB 0.782 39.791 39.000 0.015 0.000 1.127 264 F HN -0.001 nan 8.300 nan 0.000 0.559 265 K N 2.541 122.797 120.400 -0.240 0.000 2.487 265 K HA 0.014 4.333 4.320 -0.001 0.000 0.192 265 K C 0.763 177.231 176.600 -0.219 0.000 1.027 265 K CA 0.055 56.203 56.287 -0.232 0.000 1.054 265 K CB 0.046 32.359 32.500 -0.311 0.000 0.824 265 K HN 0.530 nan 8.250 nan 0.000 0.510 266 H N 0.862 119.908 119.070 -0.040 0.000 2.326 266 H HA 0.120 4.676 4.556 -0.001 0.000 0.358 266 H C 0.733 176.090 175.328 0.048 0.000 1.834 266 H CA 0.050 56.096 56.048 -0.003 0.000 1.427 266 H CB 0.396 30.163 29.762 0.008 0.000 1.638 266 H HN -0.076 nan 8.280 nan 0.000 0.567 267 I N 0.774 121.469 120.570 0.208 0.000 2.474 267 I HA -0.044 4.125 4.170 -0.001 0.000 0.287 267 I C 1.186 177.375 176.117 0.120 0.000 1.048 267 I CA 0.085 61.457 61.300 0.120 0.000 1.383 267 I CB 1.162 39.212 38.000 0.084 0.000 1.412 267 I HN 0.505 nan 8.210 nan 0.000 0.531 268 T N 5.131 119.730 114.554 0.075 0.000 2.953 268 T HA 0.093 4.442 4.350 -0.001 0.000 0.247 268 T C -1.266 173.452 174.700 0.029 0.000 1.029 268 T CA 0.298 62.428 62.100 0.049 0.000 1.144 268 T CB -0.528 68.352 68.868 0.020 0.000 0.870 268 T HN 0.519 nan 8.240 nan 0.000 0.446 269 P HA 0.107 nan 4.420 nan 0.000 0.338 269 P C 0.529 177.842 177.300 0.022 0.000 1.428 269 P CA -0.430 62.680 63.100 0.017 0.000 0.867 269 P CB -0.036 31.672 31.700 0.014 0.000 2.125 270 L N 0.657 121.890 121.223 0.018 0.000 2.558 270 L HA -0.160 4.180 4.340 -0.001 0.000 0.301 270 L C 1.174 178.057 176.870 0.022 0.000 1.267 270 L CA 1.153 56.003 54.840 0.018 0.000 0.854 270 L CB 0.294 42.362 42.059 0.014 0.000 1.103 270 L HN 0.495 nan 8.230 nan 0.000 0.522 271 Q N 1.891 121.703 119.800 0.020 0.000 2.652 271 Q HA 0.124 4.463 4.340 -0.001 0.000 0.211 271 Q C 1.361 177.363 176.000 0.005 0.000 0.858 271 Q CA -0.191 55.622 55.803 0.017 0.000 0.895 271 Q CB -0.218 28.533 28.738 0.022 0.000 1.194 271 Q HN 0.551 nan 8.270 nan 0.000 0.645 272 E N 1.521 121.723 120.200 0.003 0.000 2.037 272 E HA -0.196 4.153 4.350 -0.001 0.000 0.214 272 E C 1.693 178.293 176.600 0.001 0.000 1.041 272 E CA 1.585 57.984 56.400 -0.002 0.000 0.872 272 E CB -0.324 29.379 29.700 0.004 0.000 0.785 272 E HN 0.396 nan 8.360 nan 0.000 0.476 273 Q N 0.118 119.921 119.800 0.006 0.000 2.518 273 Q HA 0.041 4.380 4.340 -0.001 0.000 0.217 273 Q C -0.118 175.888 176.000 0.009 0.000 0.974 273 Q CA 0.300 56.108 55.803 0.008 0.000 0.971 273 Q CB 0.121 28.864 28.738 0.008 0.000 0.988 273 Q HN 0.001 nan 8.270 nan 0.000 0.536 274 S N 0.375 116.080 115.700 0.009 0.000 2.777 274 S HA 0.149 4.618 4.470 -0.001 0.000 0.140 274 S C -0.871 173.737 174.600 0.013 0.000 1.233 274 S CA -0.755 57.453 58.200 0.014 0.000 1.157 274 S CB 0.512 63.722 63.200 0.018 0.000 1.600 274 S HN 0.232 nan 8.310 nan 0.000 0.432 275 K N 2.408 122.811 120.400 0.006 0.000 5.349 275 K HA -0.195 4.124 4.320 -0.001 0.000 0.360 275 K C 0.471 177.057 176.600 -0.023 0.000 0.960 275 K CA 0.714 56.998 56.287 -0.006 0.000 1.134 275 K CB -0.591 31.917 32.500 0.014 0.000 1.782 275 K HN 0.896 nan 8.250 nan 0.000 0.408 276 E N 0.378 120.550 120.200 -0.047 0.000 2.485 276 E HA -0.087 4.263 4.350 -0.001 0.000 0.266 276 E C 1.101 177.662 176.600 -0.065 0.000 1.137 276 E CA 0.154 56.521 56.400 -0.055 0.000 1.010 276 E CB 0.565 30.214 29.700 -0.084 0.000 0.986 276 E HN 0.202 nan 8.360 nan 0.000 0.460 277 V N 2.118 122.016 119.914 -0.027 0.000 2.278 277 V HA -0.362 3.758 4.120 -0.001 0.000 0.251 277 V C 2.229 178.304 176.094 -0.032 0.000 1.062 277 V CA 3.060 65.369 62.300 0.015 0.000 1.038 277 V CB -1.072 30.807 31.823 0.093 0.000 0.646 277 V HN 0.847 nan 8.190 nan 0.000 0.447 278 A N 0.521 123.264 122.820 -0.128 0.000 1.859 278 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 278 A C 2.173 179.657 177.584 -0.166 0.000 1.209 278 A CA 2.489 54.402 52.037 -0.206 0.000 0.639 278 A CB -0.794 17.796 19.000 -0.685 0.000 0.835 278 A HN 0.545 nan 8.150 nan 0.000 0.450 279 I N -0.369 119.961 120.570 -0.399 0.000 2.118 279 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 279 I C 2.590 178.688 176.117 -0.033 0.000 1.070 279 I CA 2.049 63.232 61.300 -0.194 0.000 1.327 279 I CB -1.577 36.335 38.000 -0.146 0.000 1.034 279 I HN 0.363 nan 8.210 nan 0.000 0.405 280 R N 0.555 120.997 120.500 -0.097 0.000 2.113 280 R HA -0.185 4.154 4.340 -0.001 0.000 0.244 280 R C 2.365 178.430 176.300 -0.392 0.000 1.142 280 R CA 1.625 57.576 56.100 -0.249 0.000 0.953 280 R CB -0.452 29.743 30.300 -0.174 0.000 0.860 280 R HN 0.352 nan 8.270 nan 0.000 0.438 281 I N -0.388 120.081 120.570 -0.169 0.000 2.163 281 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 281 I C 1.641 177.575 176.117 -0.305 0.000 1.085 281 I CA 1.395 62.560 61.300 -0.225 0.000 1.347 281 I CB -0.239 37.626 38.000 -0.225 0.000 1.044 281 I HN 0.076 nan 8.210 nan 0.000 0.408 282 F N 0.397 120.292 119.950 -0.092 0.000 2.456 282 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 282 F C 2.599 178.393 175.800 -0.010 0.000 1.104 282 F CA 0.582 58.557 58.000 -0.042 0.000 1.435 282 F CB -0.569 38.430 39.000 -0.001 0.000 1.078 282 F HN 0.044 nan 8.300 nan 0.000 0.546 283 Q N 0.265 120.139 119.800 0.123 0.000 2.084 283 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 283 Q C 2.628 178.724 176.000 0.160 0.000 0.978 283 Q CA 1.527 57.414 55.803 0.141 0.000 0.844 283 Q CB -1.070 27.746 28.738 0.130 0.000 0.898 283 Q HN 0.493 nan 8.270 nan 0.000 0.426 284 G N 0.422 109.262 108.800 0.067 0.000 2.402 284 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 284 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 284 G C 1.757 176.738 174.900 0.136 0.000 1.162 284 G CA 0.873 46.040 45.100 0.112 0.000 0.777 284 G HN 0.450 nan 8.290 nan 0.000 0.539 285 C N 0.112 119.430 119.300 0.030 0.000 2.385 285 C HA -0.166 4.294 4.460 -0.001 0.000 0.275 285 C C 2.815 177.860 174.990 0.092 0.000 1.207 285 C CA 1.916 60.947 59.018 0.021 0.000 1.760 285 C CB -0.954 26.738 27.740 -0.079 0.000 2.051 285 C HN 0.618 nan 8.230 nan 0.000 0.467 286 Q N -1.243 118.636 119.800 0.132 0.000 2.135 286 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 286 Q C 2.021 178.081 176.000 0.100 0.000 0.981 286 Q CA 2.254 58.139 55.803 0.136 0.000 0.856 286 Q CB -0.483 28.364 28.738 0.182 0.000 0.902 286 Q HN 0.805 nan 8.270 nan 0.000 0.425 287 F N 0.638 120.594 119.950 0.010 0.000 2.134 287 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 287 F C 1.967 177.735 175.800 -0.054 0.000 1.097 287 F CA 1.189 59.178 58.000 -0.018 0.000 1.264 287 F CB 0.005 38.999 39.000 -0.010 0.000 1.001 287 F HN -0.010 nan 8.300 nan 0.000 0.479 288 R N 0.416 120.937 120.500 0.035 0.000 2.075 288 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 288 R C 2.558 178.743 176.300 -0.191 0.000 1.126 288 R CA 1.268 57.316 56.100 -0.086 0.000 0.963 288 R CB -1.390 28.940 30.300 0.050 0.000 0.858 288 R HN 0.296 nan 8.270 nan 0.000 0.435 289 S N 0.712 116.324 115.700 -0.146 0.000 2.351 289 S HA -0.142 4.328 4.470 -0.001 0.000 0.220 289 S C 2.017 176.448 174.600 -0.280 0.000 1.035 289 S CA 1.578 59.658 58.200 -0.200 0.000 1.031 289 S CB -0.487 62.637 63.200 -0.127 0.000 0.928 289 S HN 0.243 nan 8.310 nan 0.000 0.433 290 V N 2.258 121.984 119.914 -0.313 0.000 2.392 290 V HA -0.194 3.925 4.120 -0.001 0.000 0.249 290 V C 2.409 178.285 176.094 -0.363 0.000 1.059 290 V CA 2.509 64.578 62.300 -0.385 0.000 1.051 290 V CB -0.576 30.923 31.823 -0.540 0.000 0.658 290 V HN 0.602 nan 8.190 nan 0.000 0.455 291 E N 0.414 120.354 120.200 -0.434 0.000 2.077 291 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 291 E C 2.119 178.571 176.600 -0.247 0.000 0.989 291 E CA 1.863 58.020 56.400 -0.405 0.000 0.800 291 E CB -0.365 29.012 29.700 -0.539 0.000 0.746 291 E HN 0.684 nan 8.360 nan 0.000 0.452 292 A N 0.938 123.628 122.820 -0.218 0.000 1.930 292 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 292 A C 2.550 180.046 177.584 -0.146 0.000 1.175 292 A CA 1.365 53.318 52.037 -0.140 0.000 0.627 292 A CB -0.639 18.258 19.000 -0.170 0.000 0.815 292 A HN 0.196 nan 8.150 nan 0.000 0.443 293 V N 0.120 119.900 119.914 -0.223 0.000 2.233 293 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 293 V C 2.768 178.767 176.094 -0.158 0.000 1.050 293 V CA 2.409 64.579 62.300 -0.217 0.000 1.010 293 V CB -0.889 30.779 31.823 -0.258 0.000 0.637 293 V HN 0.685 nan 8.190 nan 0.000 0.444 294 Q N 0.528 120.226 119.800 -0.169 0.000 2.112 294 Q HA -0.250 4.090 4.340 -0.001 0.000 0.206 294 Q C 2.044 177.961 176.000 -0.137 0.000 0.987 294 Q CA 2.290 58.008 55.803 -0.143 0.000 0.858 294 Q CB -0.412 28.235 28.738 -0.152 0.000 0.905 294 Q HN 0.740 nan 8.270 nan 0.000 0.420 295 E N -0.446 119.669 120.200 -0.143 0.000 2.031 295 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 295 E C 2.123 178.624 176.600 -0.165 0.000 0.994 295 E CA 1.393 57.678 56.400 -0.192 0.000 0.800 295 E CB -0.240 29.372 29.700 -0.146 0.000 0.752 295 E HN 0.417 nan 8.360 nan 0.000 0.447 296 I N 1.169 121.751 120.570 0.021 0.000 2.264 296 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 296 I C 2.337 178.455 176.117 0.002 0.000 1.111 296 I CA 1.142 62.518 61.300 0.128 0.000 1.382 296 I CB -0.431 37.609 38.000 0.066 0.000 1.060 296 I HN 0.124 nan 8.210 nan 0.000 0.418 297 T N -0.340 114.170 114.554 -0.073 0.000 2.833 297 T HA -0.214 4.135 4.350 -0.001 0.000 0.269 297 T C 1.768 176.400 174.700 -0.114 0.000 1.054 297 T CA 1.536 63.576 62.100 -0.100 0.000 1.135 297 T CB -0.173 68.646 68.868 -0.081 0.000 0.869 297 T HN 0.356 nan 8.240 nan 0.000 0.466 298 E N 0.162 120.292 120.200 -0.117 0.000 2.072 298 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 298 E C 1.850 178.381 176.600 -0.115 0.000 0.982 298 E CA 0.710 57.035 56.400 -0.125 0.000 0.803 298 E CB -0.340 29.261 29.700 -0.164 0.000 0.755 298 E HN 0.564 nan 8.360 nan 0.000 0.453 299 Y N 0.626 120.772 120.300 -0.258 0.000 2.181 299 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 299 Y C 1.999 177.798 175.900 -0.169 0.000 1.146 299 Y CA 1.682 59.661 58.100 -0.201 0.000 1.164 299 Y CB -0.802 37.598 38.460 -0.100 0.000 0.982 299 Y HN 0.129 nan 8.280 nan 0.000 0.515 300 A N 0.498 123.121 122.820 -0.328 0.000 1.908 300 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 300 A C 2.205 179.421 177.584 -0.614 0.000 1.181 300 A CA 2.185 53.819 52.037 -0.671 0.000 0.627 300 A CB -0.643 17.811 19.000 -0.909 0.000 0.818 300 A HN 0.555 nan 8.150 nan 0.000 0.445 301 K N 0.396 120.605 120.400 -0.318 0.000 2.211 301 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 301 K C 2.213 178.776 176.600 -0.061 0.000 1.047 301 K CA 1.527 57.771 56.287 -0.072 0.000 0.935 301 K CB -0.213 32.274 32.500 -0.021 0.000 0.728 301 K HN 0.668 nan 8.250 nan 0.000 0.452 302 S N 0.796 116.399 115.700 -0.162 0.000 2.481 302 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 302 S C 0.838 175.428 174.600 -0.016 0.000 0.996 302 S CA -0.007 58.142 58.200 -0.085 0.000 0.942 302 S CB -0.442 62.651 63.200 -0.178 0.000 0.768 302 S HN 0.125 nan 8.310 nan 0.000 0.520 303 I N 3.256 123.724 120.570 -0.169 0.000 2.587 303 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 303 I C -2.382 173.777 176.117 0.070 0.000 1.134 303 I CA -2.071 59.187 61.300 -0.070 0.000 1.410 303 I CB 0.213 38.120 38.000 -0.155 0.000 1.392 303 I HN 0.020 nan 8.210 nan 0.000 0.545 304 P HA -0.011 nan 4.420 nan 0.000 0.262 304 P C 0.910 178.250 177.300 0.067 0.000 1.182 304 P CA 0.871 63.996 63.100 0.043 0.000 0.761 304 P CB 0.657 32.347 31.700 -0.016 0.000 0.795 305 G N 2.750 111.585 108.800 0.058 0.000 2.304 305 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.252 305 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.252 305 G C 0.959 175.897 174.900 0.064 0.000 1.014 305 G CA 0.349 45.475 45.100 0.044 0.000 0.619 305 G HN 0.508 nan 8.290 nan 0.000 0.525 306 F N 2.288 122.225 119.950 -0.021 0.000 2.043 306 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 306 F C 2.797 178.585 175.800 -0.019 0.000 1.121 306 F CA 3.631 61.618 58.000 -0.022 0.000 1.199 306 F CB -0.458 38.520 39.000 -0.036 0.000 0.968 306 F HN 0.557 nan 8.300 nan 0.000 0.478 307 V N -0.818 119.195 119.914 0.166 0.000 3.026 307 V HA -0.197 3.922 4.120 -0.001 0.000 0.265 307 V C 1.388 177.445 176.094 -0.062 0.000 1.121 307 V CA 2.027 64.354 62.300 0.045 0.000 1.142 307 V CB -1.116 30.770 31.823 0.105 0.000 0.730 307 V HN 0.464 nan 8.190 nan 0.000 0.503 308 N N 0.364 119.022 118.700 -0.070 0.000 2.353 308 N HA 0.270 5.010 4.740 -0.001 0.000 0.185 308 N C 0.725 176.168 175.510 -0.111 0.000 1.098 308 N CA 0.155 53.164 53.050 -0.070 0.000 0.872 308 N CB 0.272 38.736 38.487 -0.039 0.000 0.970 308 N HN 0.475 nan 8.380 nan 0.000 0.467 309 L N 0.869 121.977 121.223 -0.192 0.000 2.468 309 L HA 0.046 4.385 4.340 -0.001 0.000 0.253 309 L C 1.061 177.824 176.870 -0.178 0.000 1.237 309 L CA -0.236 54.481 54.840 -0.205 0.000 0.823 309 L CB 0.261 42.126 42.059 -0.323 0.000 1.124 309 L HN 0.058 nan 8.230 nan 0.000 0.504 310 D N 0.741 121.057 120.400 -0.140 0.000 2.458 310 D HA -0.056 4.584 4.640 -0.001 0.000 0.243 310 D C 0.994 177.220 176.300 -0.123 0.000 1.146 310 D CA 0.162 54.100 54.000 -0.103 0.000 0.877 310 D CB 1.066 41.822 40.800 -0.074 0.000 1.176 310 D HN 0.481 nan 8.370 nan 0.000 0.461 311 L N 5.405 126.573 121.223 -0.092 0.000 2.021 311 L HA -0.290 4.050 4.340 -0.001 0.000 0.215 311 L C 1.936 178.768 176.870 -0.063 0.000 1.074 311 L CA 1.440 56.233 54.840 -0.079 0.000 0.760 311 L CB -0.200 41.833 42.059 -0.044 0.000 0.889 311 L HN 0.479 nan 8.230 nan 0.000 0.433 312 N N -0.020 118.653 118.700 -0.044 0.000 2.084 312 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 312 N C 1.435 176.932 175.510 -0.022 0.000 1.030 312 N CA 1.832 54.870 53.050 -0.020 0.000 0.849 312 N CB -0.502 37.978 38.487 -0.011 0.000 1.012 312 N HN 0.448 nan 8.380 nan 0.000 0.423 313 D N 1.322 121.690 120.400 -0.053 0.000 2.182 313 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 313 D C 2.001 178.258 176.300 -0.071 0.000 0.986 313 D CA 0.825 54.792 54.000 -0.055 0.000 0.847 313 D CB -0.203 40.546 40.800 -0.086 0.000 0.942 313 D HN 0.409 nan 8.370 nan 0.000 0.467 314 Q N 0.075 119.775 119.800 -0.167 0.000 2.050 314 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 314 Q C 2.362 178.423 176.000 0.101 0.000 0.980 314 Q CA 0.968 56.651 55.803 -0.200 0.000 0.840 314 Q CB -0.005 28.548 28.738 -0.309 0.000 0.898 314 Q HN 0.170 nan 8.270 nan 0.000 0.424 315 V N 0.498 120.447 119.914 0.058 0.000 2.594 315 V HA -0.232 3.888 4.120 -0.001 0.000 0.253 315 V C 2.053 178.211 176.094 0.108 0.000 1.069 315 V CA 2.007 64.357 62.300 0.082 0.000 1.082 315 V CB -0.665 31.186 31.823 0.047 0.000 0.680 315 V HN 0.430 nan 8.190 nan 0.000 0.469 316 T N 0.211 114.835 114.554 0.117 0.000 2.851 316 T HA 0.018 4.368 4.350 -0.001 0.000 0.262 316 T C 1.888 176.735 174.700 0.245 0.000 1.043 316 T CA 1.089 63.305 62.100 0.193 0.000 1.140 316 T CB -0.187 68.769 68.868 0.146 0.000 0.872 316 T HN 0.296 nan 8.240 nan 0.000 0.446 317 L N 0.480 121.820 121.223 0.196 0.000 2.079 317 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 317 L C 2.407 179.403 176.870 0.210 0.000 1.081 317 L CA 1.190 56.164 54.840 0.224 0.000 0.752 317 L CB -0.583 41.668 42.059 0.320 0.000 0.896 317 L HN 0.244 nan 8.230 nan 0.000 0.433 318 L N -0.470 120.872 121.223 0.198 0.000 2.072 318 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 318 L C 2.728 179.620 176.870 0.037 0.000 1.079 318 L CA 1.040 55.936 54.840 0.092 0.000 0.752 318 L CB -0.427 41.681 42.059 0.081 0.000 0.906 318 L HN 0.202 nan 8.230 nan 0.000 0.436 319 K N -0.183 120.247 120.400 0.050 0.000 2.044 319 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 319 K C 2.056 178.583 176.600 -0.122 0.000 1.049 319 K CA 2.053 58.305 56.287 -0.059 0.000 0.927 319 K CB -0.191 32.270 32.500 -0.066 0.000 0.713 319 K HN 0.216 nan 8.250 nan 0.000 0.443 320 Y N -0.823 119.493 120.300 0.027 0.000 2.490 320 Y HA 0.103 4.653 4.550 -0.001 0.000 0.285 320 Y C 2.270 178.182 175.900 0.021 0.000 1.117 320 Y CA 0.791 58.913 58.100 0.037 0.000 1.262 320 Y CB 0.020 38.504 38.460 0.039 0.000 1.043 320 Y HN 0.203 nan 8.280 nan 0.000 0.553 321 G N -0.775 108.107 108.800 0.136 0.000 2.408 321 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.213 321 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.213 321 G C 1.824 176.699 174.900 -0.040 0.000 1.177 321 G CA 0.846 45.974 45.100 0.047 0.000 0.802 321 G HN 0.276 nan 8.290 nan 0.000 0.533 322 V N 0.652 120.505 119.914 -0.101 0.000 2.370 322 V HA -0.310 3.810 4.120 -0.001 0.000 0.252 322 V C 2.402 178.272 176.094 -0.372 0.000 1.068 322 V CA 2.937 65.095 62.300 -0.236 0.000 1.061 322 V CB -0.662 30.974 31.823 -0.311 0.000 0.656 322 V HN 0.573 nan 8.190 nan 0.000 0.455 323 H N -0.421 118.509 119.070 -0.234 0.000 2.470 323 H HA 0.053 4.608 4.556 -0.001 0.000 0.289 323 H C 2.327 177.458 175.328 -0.329 0.000 1.033 323 H CA 1.453 57.282 56.048 -0.364 0.000 1.331 323 H CB 0.128 29.765 29.762 -0.209 0.000 1.414 323 H HN 0.540 nan 8.280 nan 0.000 0.545 324 E N 0.257 120.446 120.200 -0.017 0.000 2.106 324 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 324 E C 1.734 178.276 176.600 -0.095 0.000 0.984 324 E CA 0.879 57.281 56.400 0.003 0.000 0.806 324 E CB 0.099 29.804 29.700 0.009 0.000 0.750 324 E HN 0.482 nan 8.360 nan 0.000 0.458 325 I N 0.661 121.139 120.570 -0.155 0.000 2.286 325 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 325 I C 2.226 178.209 176.117 -0.223 0.000 1.104 325 I CA 0.820 62.019 61.300 -0.169 0.000 1.397 325 I CB -0.149 37.761 38.000 -0.149 0.000 1.072 325 I HN 0.127 nan 8.210 nan 0.000 0.417 326 I N 0.039 120.398 120.570 -0.351 0.000 2.208 326 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 326 I C 2.333 178.250 176.117 -0.333 0.000 1.097 326 I CA 1.748 62.800 61.300 -0.414 0.000 1.363 326 I CB -0.442 37.196 38.000 -0.603 0.000 1.051 326 I HN 0.191 nan 8.210 nan 0.000 0.413 327 Y N 0.504 120.734 120.300 -0.118 0.000 2.439 327 Y HA -0.113 4.436 4.550 -0.001 0.000 0.292 327 Y C 2.743 178.610 175.900 -0.054 0.000 1.130 327 Y CA 0.800 58.828 58.100 -0.120 0.000 1.254 327 Y CB -1.341 36.984 38.460 -0.226 0.000 1.000 327 Y HN 0.103 nan 8.280 nan 0.000 0.554 328 T N -0.264 114.305 114.554 0.024 0.000 2.770 328 T HA -0.128 4.222 4.350 -0.001 0.000 0.263 328 T C 1.954 176.654 174.700 0.000 0.000 1.039 328 T CA 1.418 63.516 62.100 -0.004 0.000 1.142 328 T CB -0.238 68.648 68.868 0.030 0.000 0.868 328 T HN 0.261 nan 8.240 nan 0.000 0.435 329 M N 0.456 120.031 119.600 -0.041 0.000 2.254 329 M HA 0.077 4.557 4.480 -0.001 0.000 0.265 329 M C 2.170 178.458 176.300 -0.020 0.000 1.066 329 M CA 0.811 56.077 55.300 -0.057 0.000 1.123 329 M CB -0.390 32.084 32.600 -0.209 0.000 1.388 329 M HN 0.131 nan 8.290 nan 0.000 0.425 330 L N 1.033 122.246 121.223 -0.016 0.000 2.187 330 L HA -0.101 4.239 4.340 -0.001 0.000 0.213 330 L C 2.491 179.384 176.870 0.037 0.000 1.100 330 L CA 1.812 56.656 54.840 0.007 0.000 0.765 330 L CB -0.794 41.281 42.059 0.027 0.000 0.904 330 L HN 0.217 nan 8.230 nan 0.000 0.437 331 A N -1.622 121.240 122.820 0.070 0.000 1.972 331 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 331 A C 2.349 179.996 177.584 0.105 0.000 1.169 331 A CA 1.830 53.918 52.037 0.084 0.000 0.635 331 A CB -0.824 18.212 19.000 0.060 0.000 0.810 331 A HN 0.519 nan 8.150 nan 0.000 0.446 332 S N -0.306 115.456 115.700 0.105 0.000 2.469 332 S HA -0.006 4.464 4.470 -0.001 0.000 0.238 332 S C 1.251 175.919 174.600 0.113 0.000 0.998 332 S CA 1.091 59.359 58.200 0.113 0.000 0.957 332 S CB -0.274 62.989 63.200 0.104 0.000 0.764 332 S HN 0.552 nan 8.310 nan 0.000 0.514 333 L N 0.010 121.295 121.223 0.103 0.000 2.667 333 L HA 0.365 4.705 4.340 -0.001 0.000 0.232 333 L C 0.159 177.130 176.870 0.169 0.000 1.138 333 L CA 0.031 54.948 54.840 0.128 0.000 0.921 333 L CB -0.253 41.864 42.059 0.097 0.000 1.180 333 L HN 0.237 nan 8.230 nan 0.000 0.487 334 M N 0.525 120.222 119.600 0.161 0.000 2.724 334 M HA 0.414 4.894 4.480 -0.001 0.000 0.310 334 M C -0.883 175.571 176.300 0.258 0.000 1.217 334 M CA -0.613 54.823 55.300 0.227 0.000 0.894 334 M CB 2.222 34.910 32.600 0.147 0.000 1.719 334 M HN 0.028 nan 8.290 nan 0.000 0.479 335 N N -0.860 118.039 118.700 0.331 0.000 2.610 335 N HA 0.327 5.067 4.740 -0.001 0.000 0.264 335 N C -0.333 175.341 175.510 0.272 0.000 1.348 335 N CA -0.916 52.288 53.050 0.257 0.000 0.819 335 N CB 0.872 39.498 38.487 0.232 0.000 1.521 335 N HN 0.382 nan 8.380 nan 0.000 0.497 336 K N -0.445 120.063 120.400 0.180 0.000 2.259 336 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 336 K C -0.184 176.451 176.600 0.058 0.000 1.044 336 K CA 1.573 57.935 56.287 0.125 0.000 0.931 336 K CB -0.268 32.277 32.500 0.076 0.000 0.726 336 K HN 0.616 nan 8.250 nan 0.000 0.467 337 D N -1.263 119.211 120.400 0.124 0.000 2.355 337 D HA 0.087 4.727 4.640 -0.001 0.000 0.206 337 D C 1.051 177.369 176.300 0.030 0.000 1.010 337 D CA 0.720 54.774 54.000 0.091 0.000 0.875 337 D CB 0.922 41.848 40.800 0.209 0.000 0.966 337 D HN 0.308 nan 8.370 nan 0.000 0.512 338 G N -0.338 108.549 108.800 0.145 0.000 2.325 338 G HA2 0.358 4.318 3.960 -0.001 0.000 0.295 338 G HA3 0.358 4.318 3.960 -0.001 0.000 0.295 338 G C -2.066 172.876 174.900 0.070 0.000 1.274 338 G CA -0.204 44.832 45.100 -0.107 0.000 0.857 338 G HN 0.059 nan 8.290 nan 0.000 0.499 339 V N 0.173 119.904 119.914 -0.304 0.000 2.841 339 V HA 0.714 4.833 4.120 -0.001 0.000 0.310 339 V C -0.532 175.497 176.094 -0.109 0.000 1.090 339 V CA -0.942 61.317 62.300 -0.068 0.000 0.930 339 V CB 1.645 33.465 31.823 -0.006 0.000 1.014 339 V HN 0.803 nan 8.190 nan 0.000 0.425 340 L N 6.737 128.062 121.223 0.170 0.000 2.416 340 L HA 0.472 4.812 4.340 -0.001 0.000 0.272 340 L C 0.190 177.156 176.870 0.159 0.000 1.161 340 L CA 0.041 55.033 54.840 0.253 0.000 0.845 340 L CB 0.847 43.064 42.059 0.263 0.000 1.119 340 L HN 0.708 nan 8.230 nan 0.000 0.464 341 I N -1.492 119.189 120.570 0.185 0.000 3.067 341 I HA 0.514 4.684 4.170 -0.001 0.000 0.312 341 I C 0.170 176.409 176.117 0.203 0.000 1.073 341 I CA -0.954 60.455 61.300 0.181 0.000 1.016 341 I CB 1.986 40.118 38.000 0.221 0.000 1.227 341 I HN 0.590 nan 8.210 nan 0.000 0.456 342 S N 1.693 117.506 115.700 0.189 0.000 3.310 342 S HA -0.185 4.285 4.470 -0.001 0.000 0.381 342 S C 0.086 174.773 174.600 0.146 0.000 0.908 342 S CA 1.236 59.537 58.200 0.169 0.000 1.333 342 S CB -1.753 61.594 63.200 0.244 0.000 0.931 342 S HN 0.926 nan 8.310 nan 0.000 0.570 343 E N -0.587 119.688 120.200 0.126 0.000 2.160 343 E HA -0.175 4.175 4.350 -0.001 0.000 0.180 343 E C 1.242 177.910 176.600 0.114 0.000 1.452 343 E CA 0.952 57.416 56.400 0.107 0.000 0.683 343 E CB -1.810 27.944 29.700 0.089 0.000 1.072 343 E HN 1.418 nan 8.360 nan 0.000 0.332 344 G N 0.545 109.425 108.800 0.134 0.000 2.343 344 G HA2 -0.505 3.455 3.960 -0.001 0.000 0.264 344 G HA3 -0.505 3.455 3.960 -0.001 0.000 0.264 344 G C 0.945 175.938 174.900 0.154 0.000 0.989 344 G CA 0.933 46.120 45.100 0.146 0.000 0.627 344 G HN 0.527 nan 8.290 nan 0.000 0.549 345 Q N 0.248 120.135 119.800 0.145 0.000 2.297 345 Q HA 0.169 4.509 4.340 -0.001 0.000 0.208 345 Q C 1.598 177.712 176.000 0.189 0.000 0.981 345 Q CA 1.024 56.914 55.803 0.145 0.000 0.876 345 Q CB -0.048 28.767 28.738 0.128 0.000 0.921 345 Q HN 0.738 nan 8.270 nan 0.000 0.446 346 G N -0.695 108.240 108.800 0.225 0.000 2.730 346 G HA2 0.535 4.494 3.960 -0.001 0.000 0.289 346 G HA3 0.535 4.494 3.960 -0.001 0.000 0.289 346 G C -1.927 173.175 174.900 0.337 0.000 1.341 346 G CA -0.586 44.675 45.100 0.269 0.000 0.932 346 G HN 0.094 nan 8.290 nan 0.000 0.481 347 F N 0.656 120.684 119.950 0.130 0.000 2.730 347 F HA 0.599 5.126 4.527 -0.001 0.000 0.335 347 F C -0.443 175.435 175.800 0.130 0.000 1.212 347 F CA -0.903 57.170 58.000 0.123 0.000 1.016 347 F CB 2.004 41.055 39.000 0.084 0.000 1.290 347 F HN 0.397 nan 8.300 nan 0.000 0.495 348 M N 5.602 125.076 119.600 -0.211 0.000 2.113 348 M HA 0.356 4.836 4.480 -0.001 0.000 0.352 348 M C -0.283 175.889 176.300 -0.213 0.000 1.170 348 M CA -0.219 55.044 55.300 -0.061 0.000 1.053 348 M CB 1.077 33.745 32.600 0.112 0.000 1.601 348 M HN 0.666 nan 8.290 nan 0.000 0.459 349 T N 4.213 118.764 114.554 -0.006 0.000 2.940 349 T HA 0.057 4.407 4.350 -0.001 0.000 0.309 349 T C 1.148 175.848 174.700 -0.001 0.000 1.056 349 T CA -0.238 61.870 62.100 0.015 0.000 1.137 349 T CB 0.829 69.801 68.868 0.173 0.000 0.976 349 T HN 0.756 nan 8.240 nan 0.000 0.547 350 R N 1.432 121.792 120.500 -0.234 0.000 2.096 350 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 350 R C 2.105 178.286 176.300 -0.198 0.000 1.127 350 R CA 1.632 57.395 56.100 -0.561 0.000 0.968 350 R CB -0.103 29.582 30.300 -1.025 0.000 0.861 350 R HN 0.691 nan 8.270 nan 0.000 0.440 351 E N -0.093 120.065 120.200 -0.070 0.000 2.077 351 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 351 E C 1.537 178.210 176.600 0.121 0.000 0.989 351 E CA 1.506 57.922 56.400 0.027 0.000 0.800 351 E CB -0.373 29.365 29.700 0.062 0.000 0.746 351 E HN 0.378 nan 8.360 nan 0.000 0.452 352 F N 0.524 120.494 119.950 0.033 0.000 2.084 352 F HA -0.071 4.456 4.527 -0.001 0.000 0.296 352 F C 1.815 177.661 175.800 0.077 0.000 1.111 352 F CA 1.316 59.353 58.000 0.061 0.000 1.224 352 F CB -0.531 38.508 39.000 0.065 0.000 0.991 352 F HN 0.024 nan 8.300 nan 0.000 0.471 353 L N 0.366 121.554 121.223 -0.057 0.000 2.129 353 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 353 L C 2.367 179.238 176.870 0.002 0.000 1.087 353 L CA 1.880 56.674 54.840 -0.076 0.000 0.757 353 L CB -0.606 41.549 42.059 0.160 0.000 0.896 353 L HN 0.189 nan 8.230 nan 0.000 0.434 354 K N -0.329 120.080 120.400 0.014 0.000 2.426 354 K HA -0.028 4.291 4.320 -0.001 0.000 0.193 354 K C 1.575 178.185 176.600 0.017 0.000 1.028 354 K CA 0.748 57.060 56.287 0.042 0.000 1.047 354 K CB 0.264 32.781 32.500 0.029 0.000 0.821 354 K HN 0.259 nan 8.250 nan 0.000 0.513 355 S N 0.011 115.694 115.700 -0.029 0.000 2.572 355 S HA 0.235 4.705 4.470 -0.001 0.000 0.228 355 S C 0.448 175.025 174.600 -0.038 0.000 0.963 355 S CA -0.744 57.448 58.200 -0.014 0.000 0.939 355 S CB -0.246 62.967 63.200 0.021 0.000 0.804 355 S HN 0.082 nan 8.310 nan 0.000 0.480 356 L N 1.400 122.596 121.223 -0.044 0.000 2.475 356 L HA 0.397 4.736 4.340 -0.001 0.000 0.253 356 L C 1.276 178.193 176.870 0.079 0.000 1.198 356 L CA -1.078 53.760 54.840 -0.004 0.000 0.814 356 L CB 0.258 42.362 42.059 0.075 0.000 1.134 356 L HN 0.212 nan 8.230 nan 0.000 0.478 357 R N 1.081 121.641 120.500 0.100 0.000 2.505 357 R HA -0.132 4.208 4.340 -0.001 0.000 0.274 357 R C 0.883 177.281 176.300 0.164 0.000 0.955 357 R CA -0.179 56.008 56.100 0.146 0.000 1.109 357 R CB 0.491 30.913 30.300 0.203 0.000 0.890 357 R HN 0.545 nan 8.270 nan 0.000 0.415 358 K N 4.012 124.459 120.400 0.079 0.000 2.250 358 K HA -0.241 4.079 4.320 -0.001 0.000 0.217 358 K C -0.844 175.736 176.600 -0.033 0.000 1.010 358 K CA 2.480 58.779 56.287 0.019 0.000 0.937 358 K CB -1.670 30.830 32.500 -0.001 0.000 0.892 358 K HN 0.630 nan 8.250 nan 0.000 0.481 359 P HA 0.009 nan 4.420 nan 0.000 0.214 359 P C 1.584 178.713 177.300 -0.283 0.000 1.152 359 P CA 0.802 63.735 63.100 -0.279 0.000 0.874 359 P CB -0.193 31.238 31.700 -0.449 0.000 0.782 360 F N 1.260 121.148 119.950 -0.103 0.000 2.287 360 F HA -0.050 4.477 4.527 -0.001 0.000 0.301 360 F C 2.616 178.524 175.800 0.179 0.000 1.069 360 F CA 1.529 59.497 58.000 -0.054 0.000 1.372 360 F CB -1.794 37.008 39.000 -0.329 0.000 1.056 360 F HN -0.006 nan 8.300 nan 0.000 0.523 361 G N 0.236 109.174 108.800 0.230 0.000 2.450 361 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 361 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 361 G C 0.395 175.382 174.900 0.146 0.000 1.130 361 G CA 1.198 46.397 45.100 0.165 0.000 0.760 361 G HN 0.474 nan 8.290 nan 0.000 0.557 362 D N -1.312 119.123 120.400 0.058 0.000 2.894 362 D HA 0.303 4.943 4.640 -0.001 0.000 0.273 362 D C 0.626 176.918 176.300 -0.013 0.000 1.328 362 D CA -0.720 53.292 54.000 0.020 0.000 0.845 362 D CB 0.042 40.803 40.800 -0.066 0.000 1.072 362 D HN 0.158 nan 8.370 nan 0.000 0.484 363 F N 0.330 120.366 119.950 0.144 0.000 2.530 363 F HA 0.202 4.729 4.527 -0.001 0.000 0.292 363 F C 1.787 177.713 175.800 0.210 0.000 1.109 363 F CA 0.640 58.746 58.000 0.177 0.000 1.450 363 F CB 0.293 39.540 39.000 0.412 0.000 1.114 363 F HN 0.019 nan 8.300 nan 0.000 0.560 364 M N -1.251 118.604 119.600 0.425 0.000 2.567 364 M HA 0.072 4.552 4.480 -0.001 0.000 0.261 364 M C 1.891 178.407 176.300 0.359 0.000 1.180 364 M CA 0.510 56.001 55.300 0.317 0.000 1.143 364 M CB -0.715 32.087 32.600 0.337 0.000 1.319 364 M HN -0.037 nan 8.290 nan 0.000 0.490 365 E N 1.993 122.415 120.200 0.370 0.000 2.086 365 E HA -0.153 4.197 4.350 -0.001 0.000 0.200 365 E C -0.961 175.792 176.600 0.255 0.000 1.012 365 E CA 2.028 58.632 56.400 0.340 0.000 0.812 365 E CB -1.189 28.618 29.700 0.178 0.000 0.743 365 E HN 0.250 nan 8.360 nan 0.000 0.453 366 P HA -0.110 nan 4.420 nan 0.000 0.226 366 P C 0.465 177.820 177.300 0.090 0.000 1.153 366 P CA 1.332 64.486 63.100 0.091 0.000 0.777 366 P CB 0.097 31.807 31.700 0.017 0.000 0.794 367 K N -1.665 118.777 120.400 0.071 0.000 2.242 367 K HA 0.086 4.405 4.320 -0.001 0.000 0.200 367 K C 1.884 178.532 176.600 0.080 0.000 1.050 367 K CA 0.580 56.882 56.287 0.025 0.000 0.981 367 K CB -0.312 32.132 32.500 -0.093 0.000 0.795 367 K HN -0.001 nan 8.250 nan 0.000 0.477 368 F N 2.333 122.365 119.950 0.136 0.000 2.146 368 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 368 F C 1.992 177.861 175.800 0.115 0.000 1.096 368 F CA 1.327 59.397 58.000 0.117 0.000 1.275 368 F CB -0.126 38.928 39.000 0.090 0.000 1.008 368 F HN 0.039 nan 8.300 nan 0.000 0.480 369 E N -0.799 119.584 120.200 0.305 0.000 2.150 369 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 369 E C 2.020 178.746 176.600 0.210 0.000 0.985 369 E CA 1.227 57.755 56.400 0.213 0.000 0.814 369 E CB -0.450 29.353 29.700 0.170 0.000 0.752 369 E HN 0.419 nan 8.360 nan 0.000 0.466 370 F N 1.865 121.866 119.950 0.085 0.000 2.113 370 F HA -0.062 4.464 4.527 -0.000 0.000 0.297 370 F C 2.278 178.154 175.800 0.127 0.000 1.103 370 F CA 1.283 59.328 58.000 0.076 0.000 1.248 370 F CB -0.519 38.484 39.000 0.005 0.000 0.999 370 F HN -0.071 nan 8.300 nan 0.000 0.475 371 A N 0.288 123.111 122.820 0.005 0.000 1.892 371 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 371 A C 2.368 179.947 177.584 -0.008 0.000 1.188 371 A CA 2.278 54.283 52.037 -0.055 0.000 0.631 371 A CB -1.515 17.535 19.000 0.083 0.000 0.822 371 A HN 0.309 nan 8.150 nan 0.000 0.447 372 V N 1.314 121.268 119.914 0.066 0.000 2.282 372 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 372 V C 2.659 178.757 176.094 0.006 0.000 1.057 372 V CA 2.632 64.969 62.300 0.062 0.000 1.032 372 V CB -0.756 31.122 31.823 0.091 0.000 0.645 372 V HN 0.861 nan 8.190 nan 0.000 0.447 373 K N -0.838 119.552 120.400 -0.016 0.000 2.116 373 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 373 K C 2.231 178.767 176.600 -0.106 0.000 1.052 373 K CA 1.621 57.884 56.287 -0.041 0.000 0.952 373 K CB -0.533 31.966 32.500 -0.001 0.000 0.729 373 K HN 0.391 nan 8.250 nan 0.000 0.446 374 F N 3.079 122.788 119.950 -0.401 0.000 2.186 374 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 374 F C 1.548 177.178 175.800 -0.283 0.000 1.090 374 F CA 1.147 58.857 58.000 -0.484 0.000 1.307 374 F CB -0.067 38.324 39.000 -1.014 0.000 1.019 374 F HN 0.013 nan 8.300 nan 0.000 0.489 375 N N 0.613 119.283 118.700 -0.051 0.000 2.396 375 N HA -0.050 4.689 4.740 -0.001 0.000 0.180 375 N C 1.856 177.303 175.510 -0.105 0.000 1.028 375 N CA 0.975 53.998 53.050 -0.046 0.000 0.893 375 N CB -0.528 37.979 38.487 0.034 0.000 0.967 375 N HN 0.367 nan 8.380 nan 0.000 0.440 376 A N 0.577 123.327 122.820 -0.117 0.000 2.125 376 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 376 A C 2.025 179.519 177.584 -0.151 0.000 1.156 376 A CA 0.612 52.588 52.037 -0.102 0.000 0.671 376 A CB -0.506 18.446 19.000 -0.081 0.000 0.794 376 A HN 0.237 nan 8.150 nan 0.000 0.459 377 L N -0.607 120.459 121.223 -0.262 0.000 2.551 377 L HA -0.054 4.285 4.340 -0.001 0.000 0.228 377 L C 0.258 176.977 176.870 -0.252 0.000 1.153 377 L CA 0.431 55.078 54.840 -0.320 0.000 0.851 377 L CB -0.565 41.165 42.059 -0.548 0.000 0.959 377 L HN 0.456 nan 8.230 nan 0.000 0.451 378 E N 0.255 120.355 120.200 -0.167 0.000 2.440 378 E HA -0.230 4.120 4.350 -0.001 0.000 0.246 378 E C -0.059 176.534 176.600 -0.013 0.000 1.165 378 E CA 0.408 56.774 56.400 -0.057 0.000 0.726 378 E CB -2.092 27.614 29.700 0.011 0.000 1.271 378 E HN 0.498 nan 8.360 nan 0.000 0.397 379 L N 1.279 122.421 121.223 -0.135 0.000 2.452 379 L HA 0.146 4.485 4.340 -0.001 0.000 0.267 379 L C 1.004 177.881 176.870 0.013 0.000 1.188 379 L CA 0.073 54.855 54.840 -0.097 0.000 0.821 379 L CB 0.252 42.178 42.059 -0.221 0.000 1.102 379 L HN 0.092 nan 8.230 nan 0.000 0.470 380 D N -1.070 119.354 120.400 0.039 0.000 2.392 380 D HA 0.143 4.783 4.640 -0.001 0.000 0.246 380 D C 0.311 176.579 176.300 -0.055 0.000 1.013 380 D CA -0.697 53.306 54.000 0.004 0.000 0.993 380 D CB 0.828 41.613 40.800 -0.025 0.000 1.219 380 D HN 0.342 nan 8.370 nan 0.000 0.538 381 D N -0.250 120.132 120.400 -0.031 0.000 2.170 381 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 381 D C 1.832 177.917 176.300 -0.358 0.000 1.004 381 D CA 2.321 56.267 54.000 -0.091 0.000 0.860 381 D CB -0.237 40.756 40.800 0.322 0.000 0.931 381 D HN 0.538 nan 8.370 nan 0.000 0.448 382 S N 0.180 115.573 115.700 -0.511 0.000 2.474 382 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 382 S C 1.359 175.813 174.600 -0.244 0.000 0.997 382 S CA 0.772 58.600 58.200 -0.620 0.000 0.949 382 S CB 0.145 62.824 63.200 -0.869 0.000 0.766 382 S HN 0.108 nan 8.310 nan 0.000 0.517 383 D N 1.997 122.301 120.400 -0.160 0.000 2.144 383 D HA 0.124 4.763 4.640 -0.001 0.000 0.207 383 D C 2.038 178.338 176.300 -0.000 0.000 0.970 383 D CA 0.843 54.816 54.000 -0.046 0.000 0.853 383 D CB -0.441 40.343 40.800 -0.026 0.000 1.007 383 D HN 0.356 nan 8.370 nan 0.000 0.469 384 L N 1.256 122.452 121.223 -0.045 0.000 2.127 384 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 384 L C 2.587 179.420 176.870 -0.062 0.000 1.089 384 L CA 0.967 55.835 54.840 0.047 0.000 0.757 384 L CB -0.462 41.600 42.059 0.005 0.000 0.899 384 L HN -0.036 nan 8.230 nan 0.000 0.434 385 A N 0.758 123.378 122.820 -0.335 0.000 1.865 385 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 385 A C 2.189 179.870 177.584 0.162 0.000 1.191 385 A CA 1.943 53.857 52.037 -0.205 0.000 0.623 385 A CB -0.705 18.217 19.000 -0.130 0.000 0.826 385 A HN 0.402 nan 8.150 nan 0.000 0.444 386 I N -2.068 118.597 120.570 0.157 0.000 2.439 386 I HA -0.150 4.020 4.170 -0.001 0.000 0.251 386 I C 2.347 178.616 176.117 0.253 0.000 1.139 386 I CA 1.197 62.624 61.300 0.212 0.000 1.438 386 I CB -0.390 37.714 38.000 0.173 0.000 1.085 386 I HN 0.400 nan 8.210 nan 0.000 0.427 387 F N 2.049 122.067 119.950 0.113 0.000 2.146 387 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 387 F C 2.299 178.186 175.800 0.146 0.000 1.096 387 F CA 1.410 59.492 58.000 0.136 0.000 1.275 387 F CB -0.183 38.901 39.000 0.140 0.000 1.008 387 F HN -0.120 nan 8.300 nan 0.000 0.480 388 I N 0.731 121.297 120.570 -0.007 0.000 2.361 388 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 388 I C 2.605 178.750 176.117 0.047 0.000 1.133 388 I CA 1.400 62.660 61.300 -0.065 0.000 1.413 388 I CB -2.054 35.984 38.000 0.064 0.000 1.073 388 I HN 0.264 nan 8.210 nan 0.000 0.424 389 A N 0.035 122.957 122.820 0.171 0.000 1.970 389 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 389 A C 2.488 180.102 177.584 0.051 0.000 1.170 389 A CA 0.879 53.000 52.037 0.139 0.000 0.645 389 A CB -0.650 18.448 19.000 0.162 0.000 0.816 389 A HN 0.212 nan 8.150 nan 0.000 0.447 390 V N 0.442 120.375 119.914 0.031 0.000 2.427 390 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 390 V C 2.379 178.447 176.094 -0.044 0.000 1.051 390 V CA 1.874 64.193 62.300 0.031 0.000 1.048 390 V CB -0.624 31.260 31.823 0.102 0.000 0.666 390 V HN 0.575 nan 8.190 nan 0.000 0.456 391 I N -0.357 120.106 120.570 -0.178 0.000 2.226 391 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 391 I C 2.232 178.319 176.117 -0.050 0.000 1.100 391 I CA 1.833 63.030 61.300 -0.172 0.000 1.374 391 I CB -0.312 37.509 38.000 -0.298 0.000 1.057 391 I HN 0.254 nan 8.210 nan 0.000 0.413 392 I N 0.211 120.768 120.570 -0.021 0.000 2.163 392 I HA -0.215 3.955 4.170 -0.001 0.000 0.240 392 I C 1.289 177.461 176.117 0.090 0.000 1.081 392 I CA 0.863 62.183 61.300 0.033 0.000 1.353 392 I CB -0.176 37.818 38.000 -0.009 0.000 1.054 392 I HN 0.118 nan 8.210 nan 0.000 0.407 393 L N 1.740 123.017 121.223 0.090 0.000 2.650 393 L HA 0.073 4.413 4.340 -0.001 0.000 0.239 393 L C 1.447 178.357 176.870 0.067 0.000 1.412 393 L CA 0.480 55.386 54.840 0.109 0.000 1.219 393 L CB -1.061 41.066 42.059 0.112 0.000 1.534 393 L HN 0.221 nan 8.230 nan 0.000 0.430 394 S N 0.808 116.539 115.700 0.051 0.000 2.374 394 S HA 0.135 4.605 4.470 -0.001 0.000 0.207 394 S C 1.633 176.243 174.600 0.017 0.000 1.042 394 S CA 1.283 59.499 58.200 0.027 0.000 1.034 394 S CB 0.131 63.337 63.200 0.010 0.000 1.018 394 S HN 0.734 nan 8.310 nan 0.000 0.419 395 G N 0.311 109.109 108.800 -0.003 0.000 2.284 395 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.201 395 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.201 395 G C 0.086 174.964 174.900 -0.037 0.000 0.998 395 G CA 0.431 45.523 45.100 -0.013 0.000 0.651 395 G HN 0.499 nan 8.290 nan 0.000 0.489 396 D N 0.839 121.210 120.400 -0.049 0.000 2.349 396 D HA 0.216 4.855 4.640 -0.001 0.000 0.214 396 D C 1.220 177.437 176.300 -0.138 0.000 1.063 396 D CA -0.296 53.663 54.000 -0.069 0.000 0.847 396 D CB 0.281 41.054 40.800 -0.046 0.000 0.933 396 D HN 0.206 nan 8.370 nan 0.000 0.513 397 R N 1.714 122.106 120.500 -0.180 0.000 2.570 397 R HA 0.192 4.532 4.340 -0.001 0.000 0.277 397 R C -2.379 173.683 176.300 -0.397 0.000 1.039 397 R CA -1.692 54.171 56.100 -0.395 0.000 1.065 397 R CB -0.763 29.351 30.300 -0.310 0.000 0.964 397 R HN 0.017 nan 8.270 nan 0.000 0.428 398 P HA 0.057 nan 4.420 nan 0.000 0.267 398 P C 0.753 177.978 177.300 -0.125 0.000 1.205 398 P CA 0.790 63.719 63.100 -0.284 0.000 0.765 398 P CB 0.610 32.182 31.700 -0.213 0.000 0.828 399 G N 2.455 111.225 108.800 -0.049 0.000 2.258 399 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.233 399 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.233 399 G C 0.109 175.004 174.900 -0.009 0.000 1.006 399 G CA -0.457 44.643 45.100 -0.000 0.000 0.620 399 G HN 0.489 nan 8.290 nan 0.000 0.511 400 L N 1.675 122.880 121.223 -0.030 0.000 2.737 400 L HA 0.017 4.357 4.340 -0.001 0.000 0.279 400 L C 2.207 179.065 176.870 -0.021 0.000 1.200 400 L CA 0.038 54.863 54.840 -0.025 0.000 0.952 400 L CB 0.243 42.280 42.059 -0.037 0.000 1.240 400 L HN 0.269 nan 8.230 nan 0.000 0.486 401 L N 3.048 124.260 121.223 -0.018 0.000 2.044 401 L HA -0.068 4.272 4.340 -0.001 0.000 0.205 401 L C 0.568 177.426 176.870 -0.021 0.000 1.075 401 L CA 1.269 56.099 54.840 -0.018 0.000 0.747 401 L CB -0.220 41.829 42.059 -0.018 0.000 0.903 401 L HN 0.686 nan 8.230 nan 0.000 0.435 402 N N -0.796 117.888 118.700 -0.027 0.000 2.518 402 N HA 0.215 4.954 4.740 -0.001 0.000 0.254 402 N C 0.425 175.919 175.510 -0.026 0.000 0.979 402 N CA -0.385 52.649 53.050 -0.027 0.000 0.930 402 N CB 2.406 40.873 38.487 -0.033 0.000 1.152 402 N HN -0.161 nan 8.380 nan 0.000 0.505 403 V N 2.330 122.232 119.914 -0.020 0.000 2.500 403 V HA -0.122 3.997 4.120 -0.001 0.000 0.243 403 V C 2.378 178.466 176.094 -0.009 0.000 1.039 403 V CA 1.191 63.481 62.300 -0.016 0.000 1.053 403 V CB -0.235 31.580 31.823 -0.015 0.000 0.695 403 V HN 0.649 nan 8.190 nan 0.000 0.463 404 K N 0.726 121.122 120.400 -0.008 0.000 2.001 404 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 404 K C 0.018 176.617 176.600 -0.002 0.000 1.050 404 K CA 2.337 58.623 56.287 -0.003 0.000 0.934 404 K CB -1.368 31.129 32.500 -0.004 0.000 0.718 404 K HN 0.396 nan 8.250 nan 0.000 0.443 405 P HA -0.188 nan 4.420 nan 0.000 0.216 405 P C 1.694 178.992 177.300 -0.004 0.000 1.150 405 P CA 1.515 64.609 63.100 -0.011 0.000 0.843 405 P CB -0.187 31.498 31.700 -0.024 0.000 0.787 406 I N 0.324 120.890 120.570 -0.006 0.000 2.226 406 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 406 I C 2.431 178.564 176.117 0.026 0.000 1.100 406 I CA 1.575 62.881 61.300 0.010 0.000 1.374 406 I CB -0.680 37.323 38.000 0.005 0.000 1.057 406 I HN 0.003 nan 8.210 nan 0.000 0.413 407 E N 0.533 120.745 120.200 0.020 0.000 2.268 407 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 407 E C 1.403 178.023 176.600 0.032 0.000 0.995 407 E CA 0.783 57.199 56.400 0.027 0.000 0.836 407 E CB -0.055 29.657 29.700 0.020 0.000 0.763 407 E HN 0.513 nan 8.360 nan 0.000 0.491 408 D N 0.740 121.155 120.400 0.026 0.000 2.149 408 D HA -0.061 4.579 4.640 -0.001 0.000 0.201 408 D C 2.007 178.329 176.300 0.036 0.000 0.972 408 D CA 0.709 54.725 54.000 0.027 0.000 0.835 408 D CB 0.056 40.867 40.800 0.017 0.000 0.966 408 D HN 0.215 nan 8.370 nan 0.000 0.476 409 I N 0.831 121.425 120.570 0.040 0.000 2.193 409 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 409 I C 2.682 178.839 176.117 0.066 0.000 1.084 409 I CA 0.881 62.214 61.300 0.053 0.000 1.365 409 I CB -0.226 37.813 38.000 0.066 0.000 1.064 409 I HN -0.066 nan 8.210 nan 0.000 0.410 410 Q N 0.981 120.822 119.800 0.069 0.000 2.124 410 Q HA -0.262 4.078 4.340 -0.001 0.000 0.202 410 Q C 1.577 177.629 176.000 0.088 0.000 0.977 410 Q CA 2.004 57.855 55.803 0.080 0.000 0.850 410 Q CB 0.031 28.813 28.738 0.073 0.000 0.901 410 Q HN 0.428 nan 8.270 nan 0.000 0.429 411 D N 0.206 120.651 120.400 0.073 0.000 2.178 411 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 411 D C 1.522 177.867 176.300 0.076 0.000 0.980 411 D CA 0.841 54.887 54.000 0.077 0.000 0.842 411 D CB -0.317 40.517 40.800 0.058 0.000 0.948 411 D HN 0.279 nan 8.370 nan 0.000 0.472 412 N N 0.346 119.085 118.700 0.066 0.000 2.135 412 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 412 N C 1.848 177.402 175.510 0.074 0.000 1.027 412 N CA 0.551 53.636 53.050 0.058 0.000 0.849 412 N CB -0.180 38.336 38.487 0.049 0.000 1.002 412 N HN 0.180 nan 8.380 nan 0.000 0.425 413 L N 0.531 121.809 121.223 0.091 0.000 2.083 413 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 413 L C 2.346 179.302 176.870 0.142 0.000 1.083 413 L CA 0.767 55.675 54.840 0.114 0.000 0.752 413 L CB -0.414 41.717 42.059 0.119 0.000 0.899 413 L HN 0.141 nan 8.230 nan 0.000 0.433 414 L N -1.017 120.306 121.223 0.165 0.000 2.093 414 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 414 L C 2.686 179.628 176.870 0.120 0.000 1.085 414 L CA 1.124 56.117 54.840 0.256 0.000 0.755 414 L CB -0.499 41.748 42.059 0.313 0.000 0.904 414 L HN 0.273 nan 8.230 nan 0.000 0.435 415 Q N -0.165 119.671 119.800 0.060 0.000 2.002 415 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 415 Q C 2.479 178.443 176.000 -0.059 0.000 0.988 415 Q CA 1.923 57.712 55.803 -0.024 0.000 0.843 415 Q CB -0.343 28.397 28.738 0.003 0.000 0.908 415 Q HN 0.565 nan 8.270 nan 0.000 0.420 416 A N 0.834 123.655 122.820 0.003 0.000 1.884 416 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 416 A C 2.048 179.628 177.584 -0.006 0.000 1.197 416 A CA 1.752 53.797 52.037 0.013 0.000 0.637 416 A CB -0.960 18.076 19.000 0.060 0.000 0.827 416 A HN 0.413 nan 8.150 nan 0.000 0.450 417 L N -0.036 121.207 121.223 0.034 0.000 2.079 417 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 417 L C 2.276 179.069 176.870 -0.129 0.000 1.081 417 L CA 2.753 57.627 54.840 0.058 0.000 0.752 417 L CB -0.616 41.594 42.059 0.251 0.000 0.896 417 L HN 0.638 nan 8.230 nan 0.000 0.433 418 E N -1.005 118.940 120.200 -0.425 0.000 2.072 418 E HA -0.253 4.097 4.350 -0.001 0.000 0.191 418 E C 2.158 178.551 176.600 -0.345 0.000 0.985 418 E CA 1.322 57.252 56.400 -0.783 0.000 0.801 418 E CB -0.196 28.909 29.700 -0.992 0.000 0.750 418 E HN 0.427 nan 8.360 nan 0.000 0.452 419 L N 1.160 122.261 121.223 -0.204 0.000 2.056 419 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 419 L C 2.446 179.275 176.870 -0.069 0.000 1.078 419 L CA 1.872 56.645 54.840 -0.111 0.000 0.749 419 L CB -0.699 41.319 42.059 -0.070 0.000 0.901 419 L HN 0.179 nan 8.230 nan 0.000 0.433 420 Q N -0.454 119.315 119.800 -0.051 0.000 2.096 420 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 420 Q C 2.051 178.059 176.000 0.015 0.000 0.982 420 Q CA 2.125 57.920 55.803 -0.013 0.000 0.850 420 Q CB -0.456 28.286 28.738 0.006 0.000 0.901 420 Q HN 0.594 nan 8.270 nan 0.000 0.422 421 L N -0.401 120.820 121.223 -0.004 0.000 2.131 421 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 421 L C 2.415 179.313 176.870 0.046 0.000 1.087 421 L CA 1.184 56.046 54.840 0.037 0.000 0.767 421 L CB -0.359 41.690 42.059 -0.017 0.000 0.917 421 L HN 0.152 nan 8.230 nan 0.000 0.441 422 K N 0.263 120.652 120.400 -0.019 0.000 2.026 422 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 422 K C 2.111 178.711 176.600 -0.001 0.000 1.048 422 K CA 1.237 57.516 56.287 -0.014 0.000 0.929 422 K CB -0.184 32.287 32.500 -0.048 0.000 0.713 422 K HN 0.216 nan 8.250 nan 0.000 0.439 423 L N 0.778 121.994 121.223 -0.011 0.000 2.005 423 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 423 L C 2.207 179.058 176.870 -0.033 0.000 1.072 423 L CA 1.091 55.919 54.840 -0.021 0.000 0.744 423 L CB -0.424 41.619 42.059 -0.026 0.000 0.895 423 L HN 0.201 nan 8.230 nan 0.000 0.433 424 N N -1.175 117.512 118.700 -0.023 0.000 2.457 424 N HA -0.113 4.626 4.740 -0.001 0.000 0.180 424 N C 0.442 175.768 175.510 -0.308 0.000 1.050 424 N CA 0.831 53.806 53.050 -0.125 0.000 0.906 424 N CB 0.225 38.667 38.487 -0.075 0.000 0.968 424 N HN 0.332 nan 8.380 nan 0.000 0.445 425 H N -1.715 117.323 119.070 -0.054 0.000 2.825 425 H HA 0.211 4.767 4.556 -0.001 0.000 0.226 425 H C -1.950 173.353 175.328 -0.041 0.000 1.414 425 H CA -1.081 54.937 56.048 -0.050 0.000 1.198 425 H CB 1.401 31.128 29.762 -0.059 0.000 2.013 425 H HN 0.173 nan 8.280 nan 0.000 0.530 426 P HA -0.205 nan 4.420 nan 0.000 0.217 426 P C 1.507 178.816 177.300 0.015 0.000 1.148 426 P CA 1.381 64.489 63.100 0.014 0.000 0.828 426 P CB 0.328 32.022 31.700 -0.010 0.000 0.783 427 E N -0.871 119.339 120.200 0.016 0.000 2.368 427 E HA 0.102 4.452 4.350 -0.001 0.000 0.188 427 E C -0.276 176.335 176.600 0.019 0.000 1.061 427 E CA -0.069 56.337 56.400 0.011 0.000 0.933 427 E CB -0.599 29.102 29.700 0.002 0.000 1.091 427 E HN -0.093 nan 8.360 nan 0.000 0.458 428 S N 0.605 116.324 115.700 0.032 0.000 2.532 428 S HA 0.238 4.708 4.470 -0.001 0.000 0.256 428 S C -0.729 173.874 174.600 0.005 0.000 1.298 428 S CA -0.453 57.759 58.200 0.018 0.000 1.166 428 S CB 0.546 63.767 63.200 0.035 0.000 1.022 428 S HN 0.271 nan 8.310 nan 0.000 0.480 429 S N 2.822 118.522 115.700 0.000 0.000 2.537 429 S HA 0.146 4.616 4.470 -0.001 0.000 0.286 429 S C 0.546 175.148 174.600 0.003 0.000 1.299 429 S CA 0.398 58.601 58.200 0.004 0.000 1.067 429 S CB 0.118 63.319 63.200 0.003 0.000 0.864 429 S HN 0.752 nan 8.310 nan 0.000 0.494 430 Q N 1.752 121.566 119.800 0.023 0.000 2.457 430 Q HA -0.179 4.161 4.340 -0.001 0.000 0.283 430 Q C 0.304 176.313 176.000 0.016 0.000 1.234 430 Q CA 0.710 56.535 55.803 0.037 0.000 0.877 430 Q CB -1.816 26.933 28.738 0.018 0.000 1.250 430 Q HN 0.732 nan 8.270 nan 0.000 0.481 431 L N -1.001 120.226 121.223 0.007 0.000 2.072 431 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 431 L C 1.577 178.444 176.870 -0.004 0.000 1.079 431 L CA 2.069 56.873 54.840 -0.060 0.000 0.752 431 L CB -0.483 41.499 42.059 -0.128 0.000 0.906 431 L HN 0.484 nan 8.230 nan 0.000 0.436 432 F N 0.946 120.836 119.950 -0.100 0.000 2.025 432 F HA -0.296 4.231 4.527 -0.001 0.000 0.297 432 F C 2.392 178.162 175.800 -0.050 0.000 1.132 432 F CA 1.893 59.853 58.000 -0.067 0.000 1.191 432 F CB -1.157 37.827 39.000 -0.026 0.000 0.963 432 F HN 0.179 nan 8.300 nan 0.000 0.481 433 A N 0.549 123.330 122.820 -0.066 0.000 1.892 433 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 433 A C 2.290 179.790 177.584 -0.140 0.000 1.188 433 A CA 2.076 54.010 52.037 -0.172 0.000 0.631 433 A CB -0.769 18.198 19.000 -0.054 0.000 0.822 433 A HN 0.361 nan 8.150 nan 0.000 0.447 434 K N -0.761 119.579 120.400 -0.099 0.000 2.063 434 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 434 K C 1.897 178.413 176.600 -0.141 0.000 1.048 434 K CA 1.375 57.598 56.287 -0.106 0.000 0.928 434 K CB -0.877 31.551 32.500 -0.119 0.000 0.713 434 K HN 0.474 nan 8.250 nan 0.000 0.442 435 L N 1.288 122.389 121.223 -0.203 0.000 2.027 435 L HA -0.101 4.238 4.340 -0.001 0.000 0.206 435 L C 2.102 178.882 176.870 -0.149 0.000 1.074 435 L CA 1.440 56.102 54.840 -0.296 0.000 0.745 435 L CB -0.658 41.177 42.059 -0.373 0.000 0.898 435 L HN 0.066 nan 8.230 nan 0.000 0.433 436 L N -0.811 120.334 121.223 -0.131 0.000 2.083 436 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 436 L C 2.608 179.503 176.870 0.042 0.000 1.083 436 L CA 1.355 56.180 54.840 -0.025 0.000 0.752 436 L CB -0.742 41.193 42.059 -0.208 0.000 0.899 436 L HN 0.408 nan 8.230 nan 0.000 0.433 437 Q N -0.228 119.573 119.800 0.001 0.000 2.291 437 Q HA -0.150 4.190 4.340 -0.001 0.000 0.205 437 Q C 1.966 178.035 176.000 0.116 0.000 0.970 437 Q CA 0.686 56.514 55.803 0.041 0.000 0.876 437 Q CB -0.082 28.665 28.738 0.015 0.000 0.935 437 Q HN 0.330 nan 8.270 nan 0.000 0.455 438 K N 0.708 121.207 120.400 0.166 0.000 2.280 438 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 438 K C 1.734 178.552 176.600 0.363 0.000 1.047 438 K CA 0.903 57.390 56.287 0.332 0.000 0.942 438 K CB -0.085 32.693 32.500 0.463 0.000 0.739 438 K HN 0.345 nan 8.250 nan 0.000 0.457 439 M N -0.344 119.439 119.600 0.305 0.000 2.460 439 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 439 M C 2.109 178.487 176.300 0.130 0.000 1.071 439 M CA 1.171 56.618 55.300 0.246 0.000 1.096 439 M CB -0.272 32.465 32.600 0.227 0.000 1.408 439 M HN 0.011 nan 8.290 nan 0.000 0.463 440 T N 0.104 114.728 114.554 0.117 0.000 2.857 440 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 440 T C 1.413 176.146 174.700 0.056 0.000 1.048 440 T CA 1.322 63.466 62.100 0.073 0.000 1.139 440 T CB -0.150 68.757 68.868 0.065 0.000 0.874 440 T HN 0.365 nan 8.240 nan 0.000 0.455 441 D N 0.866 121.320 120.400 0.090 0.000 2.144 441 D HA -0.047 4.593 4.640 -0.001 0.000 0.199 441 D C 2.186 178.405 176.300 -0.135 0.000 0.984 441 D CA 0.903 54.934 54.000 0.051 0.000 0.834 441 D CB -0.088 40.858 40.800 0.242 0.000 0.955 441 D HN 0.401 nan 8.370 nan 0.000 0.465 442 L N 0.766 121.888 121.223 -0.168 0.000 1.989 442 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 442 L C 2.780 179.587 176.870 -0.106 0.000 1.071 442 L CA 1.085 55.772 54.840 -0.255 0.000 0.749 442 L CB -0.394 41.596 42.059 -0.116 0.000 0.890 442 L HN -0.056 nan 8.230 nan 0.000 0.431 443 R N 0.035 120.523 120.500 -0.021 0.000 2.094 443 R HA -0.192 4.148 4.340 -0.001 0.000 0.239 443 R C 2.299 178.596 176.300 -0.005 0.000 1.137 443 R CA 1.542 57.653 56.100 0.018 0.000 0.943 443 R CB -0.693 29.629 30.300 0.037 0.000 0.850 443 R HN 0.497 nan 8.270 nan 0.000 0.433 444 Q N 0.377 120.161 119.800 -0.026 0.000 2.077 444 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 444 Q C 2.362 178.319 176.000 -0.071 0.000 0.989 444 Q CA 1.404 57.187 55.803 -0.034 0.000 0.853 444 Q CB -0.535 28.188 28.738 -0.026 0.000 0.907 444 Q HN 0.444 nan 8.270 nan 0.000 0.418 445 I N 0.323 120.806 120.570 -0.145 0.000 2.163 445 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 445 I C 2.409 178.405 176.117 -0.203 0.000 1.085 445 I CA 0.928 62.082 61.300 -0.245 0.000 1.347 445 I CB -0.459 37.258 38.000 -0.472 0.000 1.044 445 I HN -0.004 nan 8.210 nan 0.000 0.408 446 V N 0.630 120.491 119.914 -0.089 0.000 2.282 446 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 446 V C 2.514 178.653 176.094 0.076 0.000 1.057 446 V CA 2.634 64.985 62.300 0.084 0.000 1.032 446 V CB -0.914 31.006 31.823 0.163 0.000 0.645 446 V HN 0.489 nan 8.190 nan 0.000 0.447 447 T N -0.288 114.284 114.554 0.031 0.000 2.674 447 T HA -0.201 4.149 4.350 -0.001 0.000 0.265 447 T C 1.763 176.449 174.700 -0.024 0.000 1.039 447 T CA 1.778 63.885 62.100 0.011 0.000 1.150 447 T CB -0.313 68.558 68.868 0.005 0.000 0.864 447 T HN 0.643 nan 8.240 nan 0.000 0.427 448 E N -0.013 120.162 120.200 -0.042 0.000 2.160 448 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 448 E C 2.045 178.583 176.600 -0.103 0.000 0.991 448 E CA 1.170 57.521 56.400 -0.081 0.000 0.810 448 E CB -0.232 29.415 29.700 -0.088 0.000 0.742 448 E HN 0.603 nan 8.360 nan 0.000 0.466 449 H N 0.724 119.715 119.070 -0.132 0.000 2.270 449 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 449 H C 2.098 177.350 175.328 -0.126 0.000 1.077 449 H CA 1.883 57.883 56.048 -0.079 0.000 1.294 449 H CB -0.100 29.671 29.762 0.013 0.000 1.371 449 H HN -0.075 nan 8.280 nan 0.000 0.491 450 V N 1.550 121.422 119.914 -0.071 0.000 2.287 450 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 450 V C 2.422 178.373 176.094 -0.239 0.000 1.053 450 V CA 2.313 64.444 62.300 -0.281 0.000 1.027 450 V CB -0.845 30.828 31.823 -0.252 0.000 0.646 450 V HN 0.709 nan 8.190 nan 0.000 0.447 451 Q N -0.340 119.351 119.800 -0.181 0.000 2.291 451 Q HA -0.138 4.201 4.340 -0.001 0.000 0.206 451 Q C 2.113 177.973 176.000 -0.234 0.000 0.976 451 Q CA 1.642 57.340 55.803 -0.175 0.000 0.875 451 Q CB -0.362 28.294 28.738 -0.137 0.000 0.927 451 Q HN 0.556 nan 8.270 nan 0.000 0.450 452 L N -0.249 120.779 121.223 -0.324 0.000 2.095 452 L HA -0.102 4.238 4.340 -0.001 0.000 0.204 452 L C 2.120 178.788 176.870 -0.337 0.000 1.080 452 L CA 0.215 54.774 54.840 -0.469 0.000 0.759 452 L CB -0.206 41.322 42.059 -0.885 0.000 0.914 452 L HN 0.228 nan 8.230 nan 0.000 0.439 453 L N -0.285 120.800 121.223 -0.231 0.000 2.079 453 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 453 L C 2.634 179.422 176.870 -0.137 0.000 1.081 453 L CA 1.694 56.466 54.840 -0.113 0.000 0.752 453 L CB -0.842 41.101 42.059 -0.193 0.000 0.896 453 L HN 0.291 nan 8.230 nan 0.000 0.433 454 Q N -1.127 118.574 119.800 -0.164 0.000 2.224 454 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 454 Q C 2.311 178.237 176.000 -0.124 0.000 0.970 454 Q CA 1.093 56.820 55.803 -0.127 0.000 0.865 454 Q CB -0.209 28.457 28.738 -0.120 0.000 0.922 454 Q HN 0.399 nan 8.270 nan 0.000 0.445 455 V N 0.879 120.694 119.914 -0.166 0.000 2.283 455 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 455 V C 2.292 178.289 176.094 -0.160 0.000 1.039 455 V CA 1.340 63.537 62.300 -0.171 0.000 1.016 455 V CB -0.489 31.195 31.823 -0.232 0.000 0.650 455 V HN 0.262 nan 8.190 nan 0.000 0.449 456 I N 0.197 120.653 120.570 -0.190 0.000 2.286 456 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 456 I C 2.530 178.602 176.117 -0.075 0.000 1.115 456 I CA 1.499 62.699 61.300 -0.167 0.000 1.392 456 I CB -0.453 37.430 38.000 -0.196 0.000 1.065 456 I HN 0.259 nan 8.210 nan 0.000 0.418 457 K N 1.659 122.021 120.400 -0.064 0.000 2.286 457 K HA -0.171 4.148 4.320 -0.001 0.000 0.203 457 K C 1.787 178.369 176.600 -0.029 0.000 1.045 457 K CA 1.559 57.826 56.287 -0.033 0.000 0.935 457 K CB 0.002 32.480 32.500 -0.036 0.000 0.737 457 K HN 0.294 nan 8.250 nan 0.000 0.460 458 K N -1.509 118.864 120.400 -0.045 0.000 2.313 458 K HA 0.063 4.383 4.320 -0.001 0.000 0.197 458 K C 1.473 178.056 176.600 -0.029 0.000 1.061 458 K CA 1.210 57.475 56.287 -0.036 0.000 0.980 458 K CB 0.552 33.025 32.500 -0.045 0.000 0.888 458 K HN 0.302 nan 8.250 nan 0.000 0.502 459 T N -1.131 113.401 114.554 -0.037 0.000 3.107 459 T HA 0.116 4.466 4.350 -0.001 0.000 0.249 459 T C 0.341 175.046 174.700 0.009 0.000 1.096 459 T CA 0.138 62.225 62.100 -0.021 0.000 1.012 459 T CB 0.138 68.983 68.868 -0.040 0.000 0.977 459 T HN -0.105 nan 8.240 nan 0.000 0.527 460 E N 1.679 121.887 120.200 0.014 0.000 3.117 460 E HA 0.255 4.605 4.350 -0.001 0.000 0.262 460 E C 0.929 177.547 176.600 0.030 0.000 1.202 460 E CA -0.164 56.261 56.400 0.042 0.000 0.853 460 E CB 0.537 30.287 29.700 0.083 0.000 1.426 460 E HN 0.353 nan 8.360 nan 0.000 0.387 461 T N -1.766 112.801 114.554 0.020 0.000 3.113 461 T HA -0.128 4.222 4.350 -0.001 0.000 0.263 461 T C 0.816 175.528 174.700 0.021 0.000 1.143 461 T CA 0.591 62.701 62.100 0.016 0.000 1.090 461 T CB -0.086 68.788 68.868 0.010 0.000 0.922 461 T HN 0.274 nan 8.240 nan 0.000 0.521 462 D N 0.275 120.692 120.400 0.027 0.000 2.889 462 D HA 0.382 5.021 4.640 -0.001 0.000 0.243 462 D C -0.003 176.319 176.300 0.036 0.000 1.270 462 D CA -0.367 53.650 54.000 0.028 0.000 0.838 462 D CB -0.092 40.724 40.800 0.027 0.000 1.040 462 D HN 0.438 nan 8.370 nan 0.000 0.480 463 M N 0.243 119.867 119.600 0.039 0.000 2.813 463 M HA 0.359 4.839 4.480 -0.001 0.000 0.270 463 M C -1.786 174.544 176.300 0.049 0.000 1.267 463 M CA -0.325 55.006 55.300 0.051 0.000 0.822 463 M CB 2.410 35.052 32.600 0.070 0.000 1.671 463 M HN -0.026 nan 8.290 nan 0.000 0.468 464 S N 1.776 117.514 115.700 0.063 0.000 2.619 464 S HA 0.643 5.113 4.470 -0.001 0.000 0.280 464 S C -1.533 173.120 174.600 0.088 0.000 1.150 464 S CA -0.855 57.381 58.200 0.059 0.000 0.978 464 S CB 1.617 64.840 63.200 0.038 0.000 1.041 464 S HN 0.762 nan 8.310 nan 0.000 0.485 465 L N 4.867 126.146 121.223 0.094 0.000 2.261 465 L HA 0.375 4.715 4.340 -0.001 0.000 0.289 465 L C 0.434 177.403 176.870 0.165 0.000 1.059 465 L CA 0.006 54.932 54.840 0.143 0.000 0.816 465 L CB -0.020 42.124 42.059 0.140 0.000 1.191 465 L HN 0.993 nan 8.230 nan 0.000 0.431 466 H N 6.738 125.862 119.070 0.091 0.000 3.190 466 H HA -0.107 4.448 4.556 -0.001 0.000 0.308 466 H C -1.813 173.551 175.328 0.060 0.000 0.972 466 H CA -0.162 55.928 56.048 0.069 0.000 1.349 466 H CB 0.808 30.607 29.762 0.062 0.000 1.267 466 H HN 0.551 nan 8.280 nan 0.000 0.584 467 P HA -0.230 nan 4.420 nan 0.000 0.215 467 P C 2.136 179.570 177.300 0.224 0.000 1.163 467 P CA 0.862 64.024 63.100 0.104 0.000 0.894 467 P CB 0.152 31.832 31.700 -0.034 0.000 0.791 468 L N -1.097 120.365 121.223 0.399 0.000 2.013 468 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 468 L C 2.011 178.913 176.870 0.054 0.000 1.073 468 L CA 2.274 57.200 54.840 0.143 0.000 0.753 468 L CB -1.303 40.755 42.059 -0.001 0.000 0.890 468 L HN -0.022 nan 8.230 nan 0.000 0.432 469 L N -0.432 120.844 121.223 0.088 0.000 2.141 469 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 469 L C 2.666 179.616 176.870 0.133 0.000 1.094 469 L CA 1.366 56.239 54.840 0.056 0.000 0.763 469 L CB -0.834 41.322 42.059 0.162 0.000 0.908 469 L HN 0.316 nan 8.230 nan 0.000 0.437 470 Q N -0.904 119.004 119.800 0.180 0.000 2.083 470 Q HA -0.189 4.151 4.340 -0.001 0.000 0.198 470 Q C 2.213 178.281 176.000 0.114 0.000 0.969 470 Q CA 0.976 56.883 55.803 0.174 0.000 0.838 470 Q CB -0.012 28.803 28.738 0.129 0.000 0.900 470 Q HN 0.336 nan 8.270 nan 0.000 0.436 471 E N 0.826 121.069 120.200 0.072 0.000 2.085 471 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 471 E C 1.828 178.428 176.600 -0.000 0.000 0.994 471 E CA 1.075 57.496 56.400 0.035 0.000 0.801 471 E CB -0.123 29.593 29.700 0.027 0.000 0.743 471 E HN 0.384 nan 8.360 nan 0.000 0.453 472 I N -0.059 120.484 120.570 -0.046 0.000 2.202 472 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 472 I C 0.555 176.596 176.117 -0.127 0.000 1.091 472 I CA 0.488 61.707 61.300 -0.135 0.000 1.368 472 I CB -0.215 37.649 38.000 -0.226 0.000 1.058 472 I HN -0.023 nan 8.210 nan 0.000 0.410 473 Y N 1.977 122.269 120.300 -0.012 0.000 2.442 473 Y HA 0.226 4.776 4.550 -0.001 0.000 0.330 473 Y C -0.017 175.857 175.900 -0.044 0.000 1.129 473 Y CA 0.048 58.122 58.100 -0.043 0.000 1.365 473 Y CB 0.333 38.782 38.460 -0.018 0.000 1.233 473 Y HN -0.037 nan 8.280 nan 0.000 0.529 474 K N 2.305 122.794 120.400 0.149 0.000 2.588 474 K HA 0.264 4.583 4.320 -0.001 0.000 0.250 474 K C -1.037 175.597 176.600 0.055 0.000 0.972 474 K CA -0.628 55.700 56.287 0.068 0.000 0.821 474 K CB 1.302 33.822 32.500 0.034 0.000 1.249 474 K HN 0.473 nan 8.250 nan 0.000 0.442 475 D N 1.462 121.879 120.400 0.029 0.000 2.174 475 D HA 0.248 4.888 4.640 -0.001 0.000 0.245 475 D C 0.542 176.862 176.300 0.034 0.000 1.301 475 D CA 0.162 54.169 54.000 0.012 0.000 0.959 475 D CB 0.232 41.027 40.800 -0.009 0.000 1.231 475 D HN 0.520 nan 8.370 nan 0.000 0.535 476 L N 0.000 121.238 121.223 0.024 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.862 54.840 0.036 0.000 0.813 476 L CB 0.000 42.084 42.059 0.041 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502