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 3fej_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX XXXXXXXXKE 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 Y 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 0.000 176.600 176.600 -0.000 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 208 S N 0.391 116.089 115.700 -0.003 0.000 2.368 208 S HA -0.185 4.281 4.470 -0.007 0.000 0.225 208 S C 1.706 176.306 174.600 0.000 0.000 1.030 208 S CA 1.742 59.939 58.200 -0.005 0.000 0.999 208 S CB -0.138 63.057 63.200 -0.009 0.000 0.844 208 S HN 0.590 nan 8.310 nan 0.000 0.459 209 A N 1.955 124.776 122.820 0.001 0.000 1.933 209 A HA -0.166 4.150 4.320 -0.007 0.000 0.218 209 A C 1.807 179.397 177.584 0.010 0.000 1.175 209 A CA 1.703 53.742 52.037 0.005 0.000 0.628 209 A CB -0.637 18.365 19.000 0.003 0.000 0.814 209 A HN 0.349 nan 8.150 nan 0.000 0.444 210 D N 0.102 120.508 120.400 0.009 0.000 2.117 210 D HA -0.103 4.533 4.640 -0.007 0.000 0.197 210 D C 1.932 178.244 176.300 0.020 0.000 0.987 210 D CA 0.992 54.999 54.000 0.011 0.000 0.829 210 D CB -0.345 40.460 40.800 0.007 0.000 0.961 210 D HN 0.456 nan 8.370 nan 0.000 0.460 211 L N 0.436 121.670 121.223 0.019 0.000 2.083 211 L HA -0.131 4.205 4.340 -0.007 0.000 0.209 211 L C 2.448 179.339 176.870 0.036 0.000 1.083 211 L CA 0.847 55.703 54.840 0.027 0.000 0.752 211 L CB -0.163 41.904 42.059 0.014 0.000 0.899 211 L HN -0.074 nan 8.230 nan 0.000 0.433 212 R N 0.071 120.587 120.500 0.026 0.000 2.090 212 R HA 0.017 4.353 4.340 -0.007 0.000 0.228 212 R C 2.297 178.626 176.300 0.048 0.000 1.110 212 R CA 1.272 57.389 56.100 0.029 0.000 0.973 212 R CB -0.951 29.357 30.300 0.013 0.000 0.869 212 R HN 0.306 nan 8.270 nan 0.000 0.440 213 A N 1.264 124.112 122.820 0.046 0.000 1.930 213 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 213 A C 2.148 179.792 177.584 0.100 0.000 1.175 213 A CA 1.047 53.122 52.037 0.063 0.000 0.627 213 A CB -0.487 18.536 19.000 0.038 0.000 0.815 213 A HN 0.203 nan 8.150 nan 0.000 0.443 214 L N -0.069 121.207 121.223 0.087 0.000 2.017 214 L HA -0.070 4.266 4.340 -0.007 0.000 0.208 214 L C 2.669 179.641 176.870 0.170 0.000 1.073 214 L CA 2.252 57.166 54.840 0.124 0.000 0.745 214 L CB -1.006 41.106 42.059 0.088 0.000 0.894 214 L HN 0.346 nan 8.230 nan 0.000 0.432 215 A N -0.385 122.512 122.820 0.129 0.000 1.892 215 A HA -0.309 4.007 4.320 -0.007 0.000 0.218 215 A C 2.388 180.070 177.584 0.162 0.000 1.188 215 A CA 2.290 54.407 52.037 0.132 0.000 0.631 215 A CB -0.712 18.337 19.000 0.081 0.000 0.822 215 A HN 0.476 nan 8.150 nan 0.000 0.447 216 K N -0.648 119.840 120.400 0.147 0.000 2.057 216 K HA -0.188 4.128 4.320 -0.007 0.000 0.206 216 K C 1.890 178.627 176.600 0.229 0.000 1.050 216 K CA 2.053 58.444 56.287 0.173 0.000 0.935 216 K CB -0.597 31.976 32.500 0.121 0.000 0.715 216 K HN 0.660 nan 8.250 nan 0.000 0.439 217 H N 0.052 119.197 119.070 0.126 0.000 2.319 217 H HA -0.062 4.490 4.556 -0.007 0.000 0.299 217 H C 1.648 177.063 175.328 0.146 0.000 1.092 217 H CA 2.382 58.496 56.048 0.110 0.000 1.302 217 H CB -0.170 29.633 29.762 0.069 0.000 1.373 217 H HN 0.192 nan 8.280 nan 0.000 0.497 218 L N -0.983 120.313 121.223 0.121 0.000 2.056 218 L HA -0.173 4.163 4.340 -0.007 0.000 0.207 218 L C 2.300 179.331 176.870 0.270 0.000 1.078 218 L CA 1.451 56.392 54.840 0.169 0.000 0.749 218 L CB -0.680 41.546 42.059 0.279 0.000 0.901 218 L HN 0.333 nan 8.230 nan 0.000 0.433 219 Y N 1.318 121.685 120.300 0.112 0.000 2.128 219 Y HA -0.320 4.227 4.550 -0.006 0.000 0.284 219 Y C 2.284 178.261 175.900 0.128 0.000 1.154 219 Y CA 1.888 60.034 58.100 0.076 0.000 1.149 219 Y CB -0.271 38.197 38.460 0.014 0.000 0.976 219 Y HN 0.227 nan 8.280 nan 0.000 0.505 220 D N -0.551 119.869 120.400 0.033 0.000 2.097 220 D HA -0.167 4.469 4.640 -0.007 0.000 0.195 220 D C 2.361 178.599 176.300 -0.102 0.000 0.989 220 D CA 1.771 55.729 54.000 -0.070 0.000 0.827 220 D CB -0.415 40.399 40.800 0.023 0.000 0.966 220 D HN 0.365 nan 8.370 nan 0.000 0.456 221 S N -0.140 115.501 115.700 -0.099 0.000 2.382 221 S HA -0.194 4.272 4.470 -0.007 0.000 0.228 221 S C 1.855 176.543 174.600 0.145 0.000 1.027 221 S CA 0.724 58.900 58.200 -0.041 0.000 0.991 221 S CB -0.484 62.616 63.200 -0.167 0.000 0.823 221 S HN 0.403 nan 8.310 nan 0.000 0.469 222 Y N 2.176 122.531 120.300 0.093 0.000 2.145 222 Y HA -0.155 4.391 4.550 -0.006 0.000 0.286 222 Y C 2.029 177.872 175.900 -0.095 0.000 1.145 222 Y CA 1.350 59.435 58.100 -0.025 0.000 1.148 222 Y CB -0.227 38.204 38.460 -0.048 0.000 0.981 222 Y HN 0.100 nan 8.280 nan 0.000 0.507 223 I N 0.957 121.531 120.570 0.007 0.000 2.208 223 I HA -0.308 3.857 4.170 -0.007 0.000 0.245 223 I C 2.118 178.167 176.117 -0.113 0.000 1.097 223 I CA 1.695 62.937 61.300 -0.096 0.000 1.363 223 I CB -1.188 36.660 38.000 -0.253 0.000 1.051 223 I HN 0.333 nan 8.210 nan 0.000 0.413 224 K N 0.282 120.607 120.400 -0.126 0.000 2.148 224 K HA -0.067 4.249 4.320 -0.007 0.000 0.204 224 K C 2.149 178.627 176.600 -0.203 0.000 1.050 224 K CA 1.422 57.632 56.287 -0.129 0.000 0.942 224 K CB 0.026 32.464 32.500 -0.105 0.000 0.724 224 K HN 0.215 nan 8.250 nan 0.000 0.446 225 S N -0.119 115.370 115.700 -0.353 0.000 2.456 225 S HA 0.122 4.588 4.470 -0.007 0.000 0.224 225 S C -0.001 174.153 174.600 -0.745 0.000 1.035 225 S CA 0.240 58.062 58.200 -0.630 0.000 0.940 225 S CB 0.219 62.839 63.200 -0.968 0.000 0.799 225 S HN 0.050 nan 8.310 nan 0.000 0.508 226 F N 1.643 121.424 119.950 -0.282 0.000 2.366 226 F HA 0.438 4.961 4.527 -0.008 0.000 0.366 226 F C -2.133 173.542 175.800 -0.209 0.000 1.096 226 F CA -2.605 55.205 58.000 -0.317 0.000 1.060 226 F CB 0.995 39.641 39.000 -0.590 0.000 1.282 226 F HN -0.088 nan 8.300 nan 0.000 0.450 227 P HA -0.140 nan 4.420 nan 0.000 0.217 227 P C 0.107 177.423 177.300 0.027 0.000 1.150 227 P CA 0.959 64.063 63.100 0.006 0.000 0.832 227 P CB 0.417 32.118 31.700 0.002 0.000 0.787 228 L N 0.759 122.003 121.223 0.033 0.000 2.272 228 L HA 0.317 4.652 4.340 -0.007 0.000 0.284 228 L C 0.259 177.149 176.870 0.034 0.000 1.045 228 L CA -0.533 54.329 54.840 0.037 0.000 0.842 228 L CB -0.047 42.033 42.059 0.034 0.000 1.224 228 L HN -0.081 nan 8.230 nan 0.000 0.430 229 T N 0.345 114.944 114.554 0.075 0.000 2.847 229 T HA 0.246 4.592 4.350 -0.007 0.000 0.279 229 T C 1.073 175.849 174.700 0.126 0.000 0.984 229 T CA -0.396 61.788 62.100 0.140 0.000 0.988 229 T CB 1.021 70.021 68.868 0.220 0.000 1.040 229 T HN 0.630 nan 8.240 nan 0.000 0.528 230 K N 0.228 120.726 120.400 0.163 0.000 2.097 230 K HA -0.086 4.230 4.320 -0.007 0.000 0.206 230 K C 2.437 179.096 176.600 0.099 0.000 1.049 230 K CA 1.250 57.609 56.287 0.119 0.000 0.933 230 K CB -0.842 31.730 32.500 0.119 0.000 0.717 230 K HN 0.718 nan 8.250 nan 0.000 0.442 231 A N 1.394 124.281 122.820 0.112 0.000 1.883 231 A HA -0.225 4.090 4.320 -0.007 0.000 0.217 231 A C 2.027 179.655 177.584 0.075 0.000 1.186 231 A CA 2.032 54.121 52.037 0.087 0.000 0.624 231 A CB -0.503 18.557 19.000 0.100 0.000 0.822 231 A HN 0.285 nan 8.150 nan 0.000 0.444 232 K N 0.071 120.520 120.400 0.082 0.000 2.026 232 K HA 0.020 4.336 4.320 -0.007 0.000 0.208 232 K C 2.048 178.686 176.600 0.064 0.000 1.048 232 K CA 1.696 58.023 56.287 0.068 0.000 0.929 232 K CB -0.640 31.901 32.500 0.068 0.000 0.713 232 K HN 0.318 nan 8.250 nan 0.000 0.439 233 A N 0.922 123.785 122.820 0.072 0.000 1.883 233 A HA -0.179 4.136 4.320 -0.007 0.000 0.217 233 A C 2.049 179.673 177.584 0.068 0.000 1.186 233 A CA 1.739 53.821 52.037 0.076 0.000 0.624 233 A CB -0.535 18.514 19.000 0.082 0.000 0.822 233 A HN 0.213 nan 8.150 nan 0.000 0.444 234 R N -0.113 120.423 120.500 0.060 0.000 2.096 234 R HA -0.003 4.333 4.340 -0.007 0.000 0.235 234 R C 2.338 178.656 176.300 0.031 0.000 1.127 234 R CA 1.380 57.507 56.100 0.045 0.000 0.968 234 R CB -1.609 28.715 30.300 0.038 0.000 0.861 234 R HN 0.542 nan 8.270 nan 0.000 0.440 235 A N 0.781 123.621 122.820 0.034 0.000 1.902 235 A HA -0.106 4.210 4.320 -0.007 0.000 0.217 235 A C 2.310 179.904 177.584 0.017 0.000 1.181 235 A CA 1.308 53.359 52.037 0.024 0.000 0.623 235 A CB -0.513 18.505 19.000 0.030 0.000 0.818 235 A HN 0.214 nan 8.150 nan 0.000 0.443 236 I N -0.396 120.190 120.570 0.027 0.000 2.179 236 I HA -0.255 3.911 4.170 -0.007 0.000 0.242 236 I C 2.270 178.382 176.117 -0.008 0.000 1.088 236 I CA 1.198 62.511 61.300 0.021 0.000 1.357 236 I CB -0.319 37.710 38.000 0.048 0.000 1.051 236 I HN 0.258 nan 8.210 nan 0.000 0.409 237 L N 0.158 121.382 121.223 0.001 0.000 2.265 237 L HA -0.152 4.184 4.340 -0.007 0.000 0.215 237 L C 2.151 178.982 176.870 -0.065 0.000 1.117 237 L CA 1.595 56.410 54.840 -0.042 0.000 0.782 237 L CB -0.729 41.343 42.059 0.022 0.000 0.914 237 L HN 0.454 nan 8.230 nan 0.000 0.441 238 T N -4.585 109.948 114.554 -0.034 0.000 3.092 238 T HA 0.294 4.640 4.350 -0.007 0.000 0.258 238 T C 1.297 175.977 174.700 -0.035 0.000 1.031 238 T CA 0.250 62.329 62.100 -0.035 0.000 0.925 238 T CB 0.634 69.492 68.868 -0.017 0.000 1.036 238 T HN 0.349 nan 8.240 nan 0.000 0.544 239 G N 3.168 111.947 108.800 -0.036 0.000 2.249 239 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.273 239 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.273 239 G C 0.187 175.079 174.900 -0.014 0.000 1.036 239 G CA 0.463 45.546 45.100 -0.028 0.000 0.824 239 G HN 0.897 nan 8.290 nan 0.000 0.504 240 K N -0.302 120.095 120.400 -0.006 0.000 3.101 240 K HA 0.548 4.864 4.320 -0.007 0.000 0.229 240 K C 0.316 176.920 176.600 0.007 0.000 1.232 240 K CA 0.045 56.332 56.287 -0.000 0.000 1.210 240 K CB 0.753 33.254 32.500 0.001 0.000 1.284 240 K HN 0.221 nan 8.250 nan 0.000 0.448 241 T N -0.911 113.647 114.554 0.007 0.000 2.887 241 T HA 0.293 4.639 4.350 -0.007 0.000 0.292 241 T C 0.762 175.469 174.700 0.012 0.000 1.087 241 T CA -0.314 61.794 62.100 0.013 0.000 1.009 241 T CB 1.486 70.365 68.868 0.019 0.000 1.203 241 T HN 0.366 nan 8.240 nan 0.000 0.518 242 T N 1.077 115.640 114.554 0.015 0.000 2.995 242 T HA 0.075 4.421 4.350 -0.007 0.000 0.216 242 T C 0.398 175.107 174.700 0.015 0.000 1.000 242 T CA 0.890 62.998 62.100 0.013 0.000 2.118 242 T CB -0.704 68.172 68.868 0.014 0.000 1.401 242 T HN 0.758 nan 8.240 nan 0.000 0.389 243 D N 2.112 122.523 120.400 0.018 0.000 3.110 243 D HA 0.201 4.836 4.640 -0.007 0.000 0.254 243 D C -0.165 176.150 176.300 0.025 0.000 1.283 243 D CA -0.706 53.306 54.000 0.020 0.000 0.944 243 D CB -0.416 40.395 40.800 0.018 0.000 1.066 243 D HN 0.693 nan 8.370 nan 0.000 0.496 244 K N -0.708 119.709 120.400 0.028 0.000 3.072 244 K HA 0.200 4.516 4.320 -0.007 0.000 0.216 244 K C -1.019 175.604 176.600 0.040 0.000 1.253 244 K CA -0.501 55.809 56.287 0.037 0.000 0.891 244 K CB 0.081 32.604 32.500 0.038 0.000 1.224 244 K HN -0.018 nan 8.250 nan 0.000 0.570 245 S N 3.383 119.108 115.700 0.043 0.000 2.430 245 S HA 0.393 4.859 4.470 -0.007 0.000 0.289 245 S C -1.796 172.846 174.600 0.071 0.000 1.143 245 S CA -0.984 57.238 58.200 0.037 0.000 1.067 245 S CB 0.288 63.502 63.200 0.023 0.000 0.964 245 S HN 0.408 nan 8.310 nan 0.000 0.485 246 P HA 0.157 nan 4.420 nan 0.000 0.271 246 P C -0.566 176.843 177.300 0.181 0.000 1.216 246 P CA -0.430 62.755 63.100 0.141 0.000 0.776 246 P CB 0.248 32.036 31.700 0.148 0.000 0.881 247 F N 2.888 122.894 119.950 0.094 0.000 2.504 247 F HA 0.113 4.639 4.527 -0.002 0.000 0.369 247 F C 0.008 175.899 175.800 0.151 0.000 1.082 247 F CA -0.019 58.039 58.000 0.096 0.000 1.216 247 F CB 0.505 39.545 39.000 0.066 0.000 1.108 247 F HN 0.011 nan 8.300 nan 0.000 0.554 248 V N 7.808 127.499 119.914 -0.371 0.000 2.406 248 V HA 0.208 4.324 4.120 -0.007 0.000 0.272 248 V C 0.253 176.246 176.094 -0.167 0.000 1.043 248 V CA -0.708 61.553 62.300 -0.065 0.000 0.915 248 V CB 0.907 32.762 31.823 0.053 0.000 0.988 248 V HN 0.416 nan 8.190 nan 0.000 0.466 249 I N 7.039 127.621 120.570 0.020 0.000 2.307 249 I HA 0.263 4.429 4.170 -0.007 0.000 0.289 249 I C 0.290 176.323 176.117 -0.140 0.000 1.021 249 I CA -0.012 61.216 61.300 -0.120 0.000 1.224 249 I CB 0.664 38.658 38.000 -0.009 0.000 1.376 249 I HN 0.895 nan 8.210 nan 0.000 0.470 250 Y N 3.887 123.996 120.300 -0.319 0.000 2.448 250 Y HA 0.375 4.921 4.550 -0.006 0.000 0.257 250 Y C 0.047 175.713 175.900 -0.390 0.000 1.089 250 Y CA -0.711 57.247 58.100 -0.237 0.000 1.245 250 Y CB 0.472 38.878 38.460 -0.089 0.000 1.282 250 Y HN 0.530 nan 8.280 nan 0.000 0.529 251 D N -1.006 118.799 120.400 -0.992 0.000 2.692 251 D HA 0.108 4.744 4.640 -0.007 0.000 0.303 251 D C 0.497 176.364 176.300 -0.721 0.000 1.278 251 D CA -0.610 52.980 54.000 -0.683 0.000 0.852 251 D CB 0.884 41.533 40.800 -0.253 0.000 1.375 251 D HN 0.085 nan 8.370 nan 0.000 0.453 252 M N 0.136 119.620 119.600 -0.193 0.000 2.108 252 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 252 M C 1.755 177.987 176.300 -0.114 0.000 1.066 252 M CA 1.987 57.261 55.300 -0.043 0.000 1.107 252 M CB -0.610 32.033 32.600 0.072 0.000 1.356 252 M HN 0.461 nan 8.290 nan 0.000 0.406 253 N N -0.155 118.457 118.700 -0.146 0.000 2.188 253 N HA -0.100 4.636 4.740 -0.007 0.000 0.184 253 N C 1.547 176.968 175.510 -0.149 0.000 1.018 253 N CA 1.675 54.656 53.050 -0.115 0.000 0.858 253 N CB -0.076 38.359 38.487 -0.088 0.000 0.989 253 N HN 0.095 nan 8.380 nan 0.000 0.426 254 S N -0.143 115.355 115.700 -0.338 0.000 2.368 254 S HA -0.067 4.399 4.470 -0.007 0.000 0.225 254 S C 1.665 176.224 174.600 -0.069 0.000 1.030 254 S CA 0.751 58.761 58.200 -0.317 0.000 0.999 254 S CB -0.399 62.310 63.200 -0.817 0.000 0.844 254 S HN 0.378 nan 8.310 nan 0.000 0.459 255 L N 1.307 122.418 121.223 -0.187 0.000 2.083 255 L HA 0.034 4.369 4.340 -0.007 0.000 0.209 255 L C 2.123 178.999 176.870 0.010 0.000 1.083 255 L CA 1.645 56.457 54.840 -0.048 0.000 0.752 255 L CB -0.472 41.576 42.059 -0.019 0.000 0.899 255 L HN 0.327 nan 8.230 nan 0.000 0.433 256 M N -1.967 117.627 119.600 -0.011 0.000 2.086 256 M HA -0.237 4.238 4.480 -0.007 0.000 0.261 256 M C 2.146 178.432 176.300 -0.024 0.000 1.067 256 M CA 1.700 56.995 55.300 -0.008 0.000 1.116 256 M CB -0.259 32.335 32.600 -0.010 0.000 1.348 256 M HN 0.277 nan 8.290 nan 0.000 0.407 257 M N -0.701 118.898 119.600 -0.003 0.000 2.229 257 M HA -0.072 4.404 4.480 -0.007 0.000 0.264 257 M C 2.033 178.144 176.300 -0.316 0.000 1.063 257 M CA 1.373 56.636 55.300 -0.061 0.000 1.114 257 M CB -1.237 31.444 32.600 0.135 0.000 1.387 257 M HN 0.361 nan 8.290 nan 0.000 0.420 258 G N -1.082 107.576 108.800 -0.236 0.000 2.920 258 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.208 258 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.208 258 G C 1.348 176.141 174.900 -0.178 0.000 1.159 258 G CA 0.156 45.034 45.100 -0.370 0.000 0.784 258 G HN 0.368 nan 8.290 nan 0.000 0.535 259 E N 0.794 120.924 120.200 -0.117 0.000 2.152 259 E HA -0.033 4.313 4.350 -0.007 0.000 0.192 259 E C 1.744 178.291 176.600 -0.089 0.000 0.983 259 E CA 1.166 57.525 56.400 -0.068 0.000 0.818 259 E CB 0.107 29.784 29.700 -0.039 0.000 0.758 259 E HN 0.490 nan 8.360 nan 0.000 0.467 260 D N -0.348 119.975 120.400 -0.128 0.000 2.183 260 D HA -0.030 4.605 4.640 -0.007 0.000 0.203 260 D C 0.710 176.936 176.300 -0.124 0.000 0.969 260 D CA 0.880 54.811 54.000 -0.115 0.000 0.842 260 D CB 0.228 40.957 40.800 -0.118 0.000 0.957 260 D HN -0.039 nan 8.370 nan 0.000 0.484 276 E N 0.313 120.491 120.200 -0.036 0.000 2.371 276 E HA 0.216 4.562 4.350 -0.007 0.000 0.257 276 E C 0.935 177.495 176.600 -0.066 0.000 1.134 276 E CA -0.630 55.744 56.400 -0.044 0.000 0.919 276 E CB 0.588 30.256 29.700 -0.053 0.000 1.025 276 E HN 0.194 nan 8.360 nan 0.000 0.438 277 V N 1.628 121.517 119.914 -0.041 0.000 2.252 277 V HA -0.365 3.751 4.120 -0.007 0.000 0.249 277 V C 2.318 178.345 176.094 -0.113 0.000 1.056 277 V CA 2.713 65.002 62.300 -0.018 0.000 1.022 277 V CB -1.114 30.735 31.823 0.044 0.000 0.641 277 V HN 0.892 nan 8.190 nan 0.000 0.445 278 A N -0.132 122.548 122.820 -0.233 0.000 1.933 278 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 278 A C 2.109 179.272 177.584 -0.703 0.000 1.175 278 A CA 1.720 53.476 52.037 -0.468 0.000 0.628 278 A CB -0.438 18.236 19.000 -0.544 0.000 0.814 278 A HN 0.446 nan 8.150 nan 0.000 0.444 279 I N -0.574 119.654 120.570 -0.569 0.000 2.252 279 I HA -0.144 4.022 4.170 -0.007 0.000 0.245 279 I C 2.498 178.540 176.117 -0.125 0.000 1.102 279 I CA 1.319 62.380 61.300 -0.399 0.000 1.385 279 I CB -1.427 36.434 38.000 -0.231 0.000 1.064 279 I HN 0.299 nan 8.210 nan 0.000 0.414 280 R N 0.740 121.193 120.500 -0.079 0.000 2.083 280 R HA -0.113 4.223 4.340 -0.007 0.000 0.237 280 R C 2.404 178.733 176.300 0.049 0.000 1.137 280 R CA 1.420 57.530 56.100 0.016 0.000 0.951 280 R CB -0.318 30.002 30.300 0.033 0.000 0.851 280 R HN 0.272 nan 8.270 nan 0.000 0.434 281 I N -0.384 120.200 120.570 0.023 0.000 2.163 281 I HA -0.308 3.858 4.170 -0.007 0.000 0.243 281 I C 2.056 178.219 176.117 0.077 0.000 1.085 281 I CA 1.212 62.559 61.300 0.078 0.000 1.347 281 I CB -0.275 37.768 38.000 0.071 0.000 1.044 281 I HN 0.123 nan 8.210 nan 0.000 0.408 282 F N 1.804 121.622 119.950 -0.220 0.000 2.091 282 F HA -0.341 4.182 4.527 -0.007 0.000 0.299 282 F C 2.780 178.540 175.800 -0.066 0.000 1.103 282 F CA 2.332 60.205 58.000 -0.212 0.000 1.228 282 F CB -0.508 38.293 39.000 -0.333 0.000 0.984 282 F HN 0.187 nan 8.300 nan 0.000 0.477 283 Q N -0.518 119.284 119.800 0.003 0.000 2.172 283 Q HA -0.027 4.308 4.340 -0.007 0.000 0.200 283 Q C 2.313 178.322 176.000 0.015 0.000 0.964 283 Q CA 1.443 57.203 55.803 -0.072 0.000 0.855 283 Q CB -0.988 27.772 28.738 0.037 0.000 0.918 283 Q HN 0.408 nan 8.270 nan 0.000 0.444 284 G N 0.857 109.733 108.800 0.127 0.000 2.418 284 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.217 284 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.217 284 G C 1.416 176.404 174.900 0.147 0.000 1.158 284 G CA 0.920 46.140 45.100 0.201 0.000 0.771 284 G HN 0.499 nan 8.290 nan 0.000 0.545 285 C N 0.101 119.453 119.300 0.087 0.000 2.425 285 C HA -0.031 4.425 4.460 -0.007 0.000 0.277 285 C C 2.935 177.923 174.990 -0.003 0.000 1.280 285 C CA 0.924 59.996 59.018 0.091 0.000 1.744 285 C CB -0.903 26.947 27.740 0.183 0.000 1.989 285 C HN 0.521 nan 8.230 nan 0.000 0.491 286 Q N -0.441 119.271 119.800 -0.147 0.000 2.084 286 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 286 Q C 2.000 177.878 176.000 -0.204 0.000 0.978 286 Q CA 1.547 57.210 55.803 -0.232 0.000 0.844 286 Q CB -0.266 28.233 28.738 -0.399 0.000 0.898 286 Q HN 0.655 nan 8.270 nan 0.000 0.426 287 F N 0.553 120.482 119.950 -0.035 0.000 2.134 287 F HA -0.144 4.381 4.527 -0.002 0.000 0.299 287 F C 2.487 178.253 175.800 -0.057 0.000 1.097 287 F CA 1.151 59.127 58.000 -0.039 0.000 1.264 287 F CB -0.341 38.662 39.000 0.005 0.000 1.001 287 F HN 0.005 nan 8.300 nan 0.000 0.479 288 R N -0.310 120.281 120.500 0.151 0.000 2.081 288 R HA -0.170 4.166 4.340 -0.007 0.000 0.235 288 R C 2.580 178.883 176.300 0.005 0.000 1.131 288 R CA 1.576 57.719 56.100 0.072 0.000 0.960 288 R CB -0.616 29.729 30.300 0.076 0.000 0.856 288 R HN 0.229 nan 8.270 nan 0.000 0.436 289 S N -0.024 115.663 115.700 -0.022 0.000 2.359 289 S HA -0.136 4.330 4.470 -0.007 0.000 0.224 289 S C 2.039 176.557 174.600 -0.137 0.000 1.035 289 S CA 1.544 59.696 58.200 -0.080 0.000 1.018 289 S CB -0.411 62.765 63.200 -0.041 0.000 0.876 289 S HN 0.407 nan 8.310 nan 0.000 0.448 290 V N 0.584 120.400 119.914 -0.164 0.000 2.490 290 V HA -0.090 4.026 4.120 -0.007 0.000 0.250 290 V C 2.124 178.143 176.094 -0.124 0.000 1.061 290 V CA 2.537 64.704 62.300 -0.221 0.000 1.064 290 V CB -0.934 30.600 31.823 -0.481 0.000 0.670 290 V HN 0.660 nan 8.190 nan 0.000 0.461 291 E N 0.539 120.702 120.200 -0.061 0.000 2.051 291 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 291 E C 2.240 178.817 176.600 -0.038 0.000 0.991 291 E CA 1.567 57.948 56.400 -0.032 0.000 0.799 291 E CB -0.443 29.257 29.700 -0.000 0.000 0.748 291 E HN 0.748 nan 8.360 nan 0.000 0.449 292 A N 0.448 123.237 122.820 -0.052 0.000 1.902 292 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 292 A C 2.419 179.963 177.584 -0.067 0.000 1.181 292 A CA 1.483 53.492 52.037 -0.048 0.000 0.623 292 A CB -0.757 18.183 19.000 -0.100 0.000 0.818 292 A HN 0.229 nan 8.150 nan 0.000 0.443 293 V N -0.004 119.829 119.914 -0.133 0.000 2.282 293 V HA -0.380 3.736 4.120 -0.007 0.000 0.249 293 V C 2.676 178.719 176.094 -0.086 0.000 1.057 293 V CA 2.477 64.690 62.300 -0.145 0.000 1.032 293 V CB -1.008 30.703 31.823 -0.186 0.000 0.645 293 V HN 0.674 nan 8.190 nan 0.000 0.447 294 Q N -0.430 119.326 119.800 -0.073 0.000 2.084 294 Q HA -0.238 4.098 4.340 -0.007 0.000 0.202 294 Q C 2.294 178.253 176.000 -0.069 0.000 0.978 294 Q CA 1.946 57.713 55.803 -0.059 0.000 0.844 294 Q CB -0.203 28.505 28.738 -0.050 0.000 0.898 294 Q HN 0.707 nan 8.270 nan 0.000 0.426 295 E N 0.378 120.544 120.200 -0.057 0.000 2.072 295 E HA -0.158 4.187 4.350 -0.007 0.000 0.191 295 E C 1.922 178.439 176.600 -0.137 0.000 0.985 295 E CA 0.932 57.259 56.400 -0.121 0.000 0.801 295 E CB -0.054 29.647 29.700 0.001 0.000 0.750 295 E HN 0.343 nan 8.360 nan 0.000 0.452 296 I N 0.917 121.532 120.570 0.074 0.000 2.315 296 I HA -0.222 3.944 4.170 -0.007 0.000 0.248 296 I C 2.320 178.450 176.117 0.023 0.000 1.117 296 I CA 1.002 62.395 61.300 0.155 0.000 1.404 296 I CB -0.226 37.835 38.000 0.102 0.000 1.071 296 I HN 0.078 nan 8.210 nan 0.000 0.419 297 T N 0.073 114.602 114.554 -0.041 0.000 2.746 297 T HA -0.148 4.198 4.350 -0.007 0.000 0.267 297 T C 1.835 176.480 174.700 -0.092 0.000 1.039 297 T CA 1.153 63.216 62.100 -0.062 0.000 1.142 297 T CB -0.157 68.689 68.868 -0.036 0.000 0.866 297 T HN 0.263 nan 8.240 nan 0.000 0.444 298 E N 0.391 120.528 120.200 -0.105 0.000 2.110 298 E HA -0.091 4.254 4.350 -0.007 0.000 0.193 298 E C 1.845 178.350 176.600 -0.159 0.000 0.988 298 E CA 0.931 57.253 56.400 -0.130 0.000 0.804 298 E CB -0.455 29.153 29.700 -0.154 0.000 0.745 298 E HN 0.621 nan 8.360 nan 0.000 0.458 299 Y N 1.379 121.487 120.300 -0.321 0.000 2.145 299 Y HA -0.204 4.342 4.550 -0.007 0.000 0.286 299 Y C 2.283 178.050 175.900 -0.221 0.000 1.145 299 Y CA 1.669 59.597 58.100 -0.288 0.000 1.148 299 Y CB -0.580 37.715 38.460 -0.274 0.000 0.981 299 Y HN 0.011 nan 8.280 nan 0.000 0.507 300 A N 0.330 122.927 122.820 -0.372 0.000 1.948 300 A HA -0.260 4.056 4.320 -0.007 0.000 0.220 300 A C 2.168 179.315 177.584 -0.728 0.000 1.177 300 A CA 2.147 53.734 52.037 -0.750 0.000 0.636 300 A CB -0.670 17.772 19.000 -0.931 0.000 0.815 300 A HN 0.545 nan 8.150 nan 0.000 0.449 301 K N -0.149 120.049 120.400 -0.337 0.000 2.360 301 K HA 0.008 4.323 4.320 -0.007 0.000 0.201 301 K C 1.469 178.032 176.600 -0.063 0.000 1.046 301 K CA 1.150 57.403 56.287 -0.055 0.000 0.945 301 K CB -0.025 32.474 32.500 -0.001 0.000 0.750 301 K HN 0.370 nan 8.250 nan 0.000 0.464 302 S N 0.418 116.002 115.700 -0.194 0.000 2.556 302 S HA 0.212 4.678 4.470 -0.007 0.000 0.216 302 S C 0.333 174.896 174.600 -0.063 0.000 0.970 302 S CA -0.260 57.877 58.200 -0.105 0.000 0.912 302 S CB 0.172 63.275 63.200 -0.163 0.000 0.790 302 S HN 0.135 nan 8.310 nan 0.000 0.504 303 I N 3.658 124.108 120.570 -0.200 0.000 2.436 303 I HA 0.163 4.329 4.170 -0.007 0.000 0.289 303 I C -2.462 173.689 176.117 0.058 0.000 1.083 303 I CA -2.263 58.980 61.300 -0.095 0.000 1.372 303 I CB 0.540 38.431 38.000 -0.183 0.000 1.408 303 I HN -0.117 nan 8.210 nan 0.000 0.516 304 P HA 0.018 nan 4.420 nan 0.000 0.261 304 P C 0.874 178.212 177.300 0.062 0.000 1.183 304 P CA 0.750 63.870 63.100 0.033 0.000 0.761 304 P CB 0.612 32.298 31.700 -0.024 0.000 0.785 305 G N 2.642 111.478 108.800 0.060 0.000 2.258 305 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.233 305 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.233 305 G C 0.858 175.805 174.900 0.078 0.000 1.006 305 G CA 0.186 45.318 45.100 0.054 0.000 0.620 305 G HN 0.494 nan 8.290 nan 0.000 0.511 306 F N 2.276 122.213 119.950 -0.021 0.000 2.102 306 F HA -0.015 4.508 4.527 -0.007 0.000 0.298 306 F C 2.754 178.540 175.800 -0.022 0.000 1.105 306 F CA 3.202 61.188 58.000 -0.023 0.000 1.239 306 F CB -0.247 38.731 39.000 -0.036 0.000 0.991 306 F HN 0.477 nan 8.300 nan 0.000 0.474 307 V N -1.401 118.581 119.914 0.113 0.000 2.913 307 V HA -0.146 3.970 4.120 -0.007 0.000 0.260 307 V C 1.575 177.629 176.094 -0.068 0.000 1.098 307 V CA 1.873 64.179 62.300 0.010 0.000 1.121 307 V CB -1.050 30.824 31.823 0.084 0.000 0.714 307 V HN 0.345 nan 8.190 nan 0.000 0.487 308 N N 0.604 119.267 118.700 -0.061 0.000 2.467 308 N HA 0.231 4.967 4.740 -0.007 0.000 0.184 308 N C 0.580 176.028 175.510 -0.104 0.000 1.106 308 N CA 0.286 53.296 53.050 -0.066 0.000 0.892 308 N CB -0.209 38.256 38.487 -0.037 0.000 0.969 308 N HN 0.503 nan 8.380 nan 0.000 0.454 309 L N 0.941 122.057 121.223 -0.180 0.000 2.452 309 L HA 0.049 4.385 4.340 -0.007 0.000 0.267 309 L C 1.045 177.807 176.870 -0.180 0.000 1.188 309 L CA -0.356 54.364 54.840 -0.199 0.000 0.821 309 L CB 0.369 42.243 42.059 -0.309 0.000 1.102 309 L HN 0.082 nan 8.230 nan 0.000 0.470 310 D N 1.433 121.754 120.400 -0.131 0.000 2.648 310 D HA -0.131 4.505 4.640 -0.007 0.000 0.229 310 D C 0.804 177.025 176.300 -0.133 0.000 1.119 310 D CA 0.016 53.953 54.000 -0.106 0.000 0.850 310 D CB 0.950 41.703 40.800 -0.079 0.000 1.169 310 D HN 0.395 nan 8.370 nan 0.000 0.489 311 L N 5.542 126.703 121.223 -0.104 0.000 2.131 311 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 311 L C 1.896 178.718 176.870 -0.079 0.000 1.092 311 L CA 1.413 56.193 54.840 -0.100 0.000 0.759 311 L CB -0.426 41.595 42.059 -0.063 0.000 0.903 311 L HN 0.450 nan 8.230 nan 0.000 0.435 312 N N -0.189 118.475 118.700 -0.060 0.000 2.166 312 N HA -0.174 4.562 4.740 -0.007 0.000 0.186 312 N C 1.267 176.752 175.510 -0.043 0.000 1.019 312 N CA 1.568 54.594 53.050 -0.039 0.000 0.856 312 N CB -0.251 38.219 38.487 -0.028 0.000 0.993 312 N HN 0.429 nan 8.380 nan 0.000 0.426 313 D N 1.164 121.521 120.400 -0.072 0.000 2.183 313 D HA -0.062 4.574 4.640 -0.007 0.000 0.203 313 D C 2.000 178.240 176.300 -0.101 0.000 0.969 313 D CA 0.651 54.605 54.000 -0.076 0.000 0.842 313 D CB -0.124 40.620 40.800 -0.094 0.000 0.957 313 D HN 0.358 nan 8.370 nan 0.000 0.484 314 Q N 0.176 119.858 119.800 -0.197 0.000 2.061 314 Q HA -0.105 4.231 4.340 -0.007 0.000 0.204 314 Q C 2.328 178.345 176.000 0.028 0.000 0.984 314 Q CA 0.952 56.611 55.803 -0.240 0.000 0.846 314 Q CB -0.039 28.473 28.738 -0.377 0.000 0.902 314 Q HN 0.154 nan 8.270 nan 0.000 0.421 315 V N 0.644 120.562 119.914 0.006 0.000 2.287 315 V HA -0.284 3.832 4.120 -0.007 0.000 0.248 315 V C 2.213 178.339 176.094 0.053 0.000 1.053 315 V CA 2.233 64.552 62.300 0.032 0.000 1.027 315 V CB -0.866 30.962 31.823 0.008 0.000 0.646 315 V HN 0.454 nan 8.190 nan 0.000 0.447 316 T N 0.407 114.997 114.554 0.060 0.000 2.708 316 T HA -0.147 4.199 4.350 -0.007 0.000 0.266 316 T C 1.897 176.705 174.700 0.181 0.000 1.037 316 T CA 1.649 63.825 62.100 0.127 0.000 1.146 316 T CB -0.332 68.587 68.868 0.086 0.000 0.865 316 T HN 0.289 nan 8.240 nan 0.000 0.435 317 L N 0.172 121.478 121.223 0.138 0.000 2.012 317 L HA -0.116 4.220 4.340 -0.007 0.000 0.210 317 L C 2.497 179.468 176.870 0.168 0.000 1.073 317 L CA 0.968 55.914 54.840 0.176 0.000 0.748 317 L CB -0.600 41.610 42.059 0.252 0.000 0.891 317 L HN 0.208 nan 8.230 nan 0.000 0.431 318 L N 0.266 121.586 121.223 0.162 0.000 2.017 318 L HA -0.241 4.095 4.340 -0.007 0.000 0.208 318 L C 2.646 179.513 176.870 -0.005 0.000 1.073 318 L CA 1.823 56.708 54.840 0.076 0.000 0.745 318 L CB -0.621 41.487 42.059 0.083 0.000 0.894 318 L HN 0.157 nan 8.230 nan 0.000 0.432 319 K N -1.681 118.706 120.400 -0.021 0.000 2.044 319 K HA -0.259 4.057 4.320 -0.007 0.000 0.210 319 K C 2.024 178.483 176.600 -0.235 0.000 1.049 319 K CA 2.200 58.395 56.287 -0.153 0.000 0.927 319 K CB -0.350 32.040 32.500 -0.184 0.000 0.713 319 K HN 0.388 nan 8.250 nan 0.000 0.443 320 Y N -1.106 119.160 120.300 -0.055 0.000 2.517 320 Y HA 0.129 4.675 4.550 -0.006 0.000 0.281 320 Y C 2.168 178.063 175.900 -0.009 0.000 1.125 320 Y CA 0.716 58.784 58.100 -0.054 0.000 1.283 320 Y CB 0.590 38.981 38.460 -0.115 0.000 1.042 320 Y HN 0.221 nan 8.280 nan 0.000 0.547 321 G N -1.617 107.243 108.800 0.099 0.000 2.719 321 G HA2 -0.073 3.882 3.960 -0.007 0.000 0.211 321 G HA3 -0.073 3.882 3.960 -0.007 0.000 0.211 321 G C 1.575 176.444 174.900 -0.052 0.000 1.140 321 G CA 0.524 45.645 45.100 0.036 0.000 0.790 321 G HN 0.236 nan 8.290 nan 0.000 0.529 322 V N 0.641 120.489 119.914 -0.110 0.000 2.358 322 V HA -0.143 3.973 4.120 -0.007 0.000 0.246 322 V C 2.461 178.321 176.094 -0.390 0.000 1.047 322 V CA 2.330 64.487 62.300 -0.238 0.000 1.035 322 V CB -0.477 31.174 31.823 -0.286 0.000 0.658 322 V HN 0.526 nan 8.190 nan 0.000 0.452 323 H N -0.022 118.867 119.070 -0.301 0.000 2.423 323 H HA -0.065 4.487 4.556 -0.007 0.000 0.297 323 H C 2.306 177.276 175.328 -0.596 0.000 1.075 323 H CA 1.736 57.467 56.048 -0.530 0.000 1.342 323 H CB 0.078 29.600 29.762 -0.399 0.000 1.395 323 H HN 0.540 nan 8.280 nan 0.000 0.530 324 E N 0.080 120.178 120.200 -0.169 0.000 2.110 324 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 324 E C 1.550 178.041 176.600 -0.181 0.000 0.988 324 E CA 0.866 57.189 56.400 -0.127 0.000 0.804 324 E CB 0.114 29.781 29.700 -0.054 0.000 0.745 324 E HN 0.379 nan 8.360 nan 0.000 0.458 325 I N 0.922 121.375 120.570 -0.194 0.000 2.286 325 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 325 I C 2.328 178.307 176.117 -0.229 0.000 1.104 325 I CA 1.047 62.247 61.300 -0.166 0.000 1.397 325 I CB -0.915 37.009 38.000 -0.128 0.000 1.072 325 I HN 0.141 nan 8.210 nan 0.000 0.417 326 I N 0.001 120.361 120.570 -0.350 0.000 2.151 326 I HA -0.370 3.796 4.170 -0.007 0.000 0.243 326 I C 2.526 178.497 176.117 -0.243 0.000 1.080 326 I CA 1.724 62.802 61.300 -0.370 0.000 1.339 326 I CB -0.495 37.186 38.000 -0.533 0.000 1.039 326 I HN 0.133 nan 8.210 nan 0.000 0.409 327 Y N 0.486 120.687 120.300 -0.165 0.000 2.314 327 Y HA -0.134 4.412 4.550 -0.007 0.000 0.293 327 Y C 2.828 178.624 175.900 -0.174 0.000 1.129 327 Y CA 0.808 58.783 58.100 -0.208 0.000 1.201 327 Y CB -1.670 36.601 38.460 -0.314 0.000 0.999 327 Y HN 0.120 nan 8.280 nan 0.000 0.541 328 T N 0.219 114.746 114.554 -0.045 0.000 2.652 328 T HA -0.222 4.124 4.350 -0.007 0.000 0.267 328 T C 1.993 176.719 174.700 0.044 0.000 1.039 328 T CA 1.881 63.969 62.100 -0.019 0.000 1.153 328 T CB -0.340 68.575 68.868 0.078 0.000 0.863 328 T HN 0.280 nan 8.240 nan 0.000 0.428 329 M N 0.061 119.644 119.600 -0.027 0.000 2.319 329 M HA 0.069 4.545 4.480 -0.007 0.000 0.265 329 M C 2.182 178.468 176.300 -0.023 0.000 1.068 329 M CA 0.688 55.950 55.300 -0.064 0.000 1.118 329 M CB -0.375 32.071 32.600 -0.256 0.000 1.395 329 M HN 0.133 nan 8.290 nan 0.000 0.435 330 L N 1.066 122.284 121.223 -0.008 0.000 2.042 330 L HA -0.144 4.192 4.340 -0.007 0.000 0.210 330 L C 2.658 179.542 176.870 0.023 0.000 1.076 330 L CA 2.075 56.916 54.840 0.001 0.000 0.749 330 L CB -0.915 41.151 42.059 0.012 0.000 0.893 330 L HN 0.248 nan 8.230 nan 0.000 0.432 331 A N -1.751 121.125 122.820 0.093 0.000 1.948 331 A HA -0.247 4.068 4.320 -0.007 0.000 0.220 331 A C 2.405 180.065 177.584 0.126 0.000 1.177 331 A CA 2.076 54.195 52.037 0.137 0.000 0.636 331 A CB -0.931 18.225 19.000 0.261 0.000 0.815 331 A HN 0.513 nan 8.150 nan 0.000 0.449 332 S N -0.276 115.499 115.700 0.125 0.000 2.402 332 S HA -0.097 4.369 4.470 -0.007 0.000 0.233 332 S C 1.401 176.055 174.600 0.089 0.000 1.030 332 S CA 1.491 59.753 58.200 0.104 0.000 1.003 332 S CB -0.351 62.904 63.200 0.092 0.000 0.813 332 S HN 0.553 nan 8.310 nan 0.000 0.477 333 L N -0.169 121.100 121.223 0.076 0.000 2.628 333 L HA 0.336 4.672 4.340 -0.007 0.000 0.229 333 L C 0.219 177.167 176.870 0.130 0.000 1.137 333 L CA 0.043 54.939 54.840 0.093 0.000 0.909 333 L CB -0.290 41.808 42.059 0.065 0.000 1.137 333 L HN 0.234 nan 8.230 nan 0.000 0.470 334 M N 0.501 120.172 119.600 0.119 0.000 2.598 334 M HA 0.335 4.811 4.480 -0.007 0.000 0.317 334 M C -0.618 175.815 176.300 0.222 0.000 1.179 334 M CA -0.554 54.846 55.300 0.166 0.000 0.936 334 M CB 2.169 34.790 32.600 0.034 0.000 1.713 334 M HN 0.045 nan 8.290 nan 0.000 0.460 335 N N 0.466 119.359 118.700 0.322 0.000 2.966 335 N HA 0.371 5.107 4.740 -0.007 0.000 0.314 335 N C -0.157 175.531 175.510 0.297 0.000 1.397 335 N CA -1.034 52.170 53.050 0.257 0.000 0.776 335 N CB 0.374 38.984 38.487 0.206 0.000 1.576 335 N HN 0.602 nan 8.380 nan 0.000 0.592 336 K N -1.526 118.982 120.400 0.181 0.000 2.360 336 K HA -0.075 4.240 4.320 -0.007 0.000 0.201 336 K C -0.314 176.293 176.600 0.011 0.000 1.046 336 K CA 1.456 57.807 56.287 0.107 0.000 0.940 336 K CB -0.175 32.356 32.500 0.053 0.000 0.748 336 K HN 0.411 nan 8.250 nan 0.000 0.465 337 D N 0.463 120.931 120.400 0.113 0.000 2.366 337 D HA 0.137 4.773 4.640 -0.007 0.000 0.205 337 D C 0.867 177.209 176.300 0.070 0.000 1.022 337 D CA 0.935 54.996 54.000 0.101 0.000 0.868 337 D CB 1.086 42.015 40.800 0.215 0.000 0.953 337 D HN 0.456 nan 8.370 nan 0.000 0.514 338 G N -0.417 108.485 108.800 0.170 0.000 2.325 338 G HA2 0.353 4.309 3.960 -0.007 0.000 0.295 338 G HA3 0.353 4.309 3.960 -0.007 0.000 0.295 338 G C -2.092 172.823 174.900 0.026 0.000 1.274 338 G CA -0.245 44.756 45.100 -0.164 0.000 0.857 338 G HN 0.059 nan 8.290 nan 0.000 0.499 339 V N 0.208 119.888 119.914 -0.390 0.000 2.808 339 V HA 0.675 4.791 4.120 -0.007 0.000 0.308 339 V C -0.500 175.552 176.094 -0.070 0.000 1.099 339 V CA -0.869 61.383 62.300 -0.080 0.000 0.920 339 V CB 1.564 33.341 31.823 -0.077 0.000 1.014 339 V HN 0.823 nan 8.190 nan 0.000 0.425 340 L N 6.995 128.315 121.223 0.161 0.000 2.453 340 L HA 0.446 4.782 4.340 -0.007 0.000 0.272 340 L C 0.220 177.162 176.870 0.120 0.000 1.182 340 L CA 0.264 55.231 54.840 0.211 0.000 0.858 340 L CB 0.704 42.889 42.059 0.210 0.000 1.120 340 L HN 0.709 nan 8.230 nan 0.000 0.474 341 I N -1.582 119.069 120.570 0.135 0.000 3.206 341 I HA 0.524 4.690 4.170 -0.007 0.000 0.313 341 I C 0.265 176.448 176.117 0.109 0.000 1.103 341 I CA -0.973 60.394 61.300 0.111 0.000 0.985 341 I CB 2.002 40.073 38.000 0.119 0.000 1.240 341 I HN 0.557 nan 8.210 nan 0.000 0.464 342 S N 1.366 117.119 115.700 0.088 0.000 3.628 342 S HA -0.183 4.283 4.470 -0.007 0.000 0.373 342 S C 0.234 174.873 174.600 0.065 0.000 0.968 342 S CA 1.311 59.553 58.200 0.070 0.000 1.215 342 S CB -1.720 61.523 63.200 0.072 0.000 0.912 342 S HN 0.972 nan 8.310 nan 0.000 0.495 343 E N -1.650 118.585 120.200 0.059 0.000 2.586 343 E HA -0.162 4.183 4.350 -0.007 0.000 0.259 343 E C 1.028 177.668 176.600 0.067 0.000 1.107 343 E CA 1.604 58.036 56.400 0.053 0.000 0.754 343 E CB -1.894 27.829 29.700 0.038 0.000 1.335 343 E HN 1.705 nan 8.360 nan 0.000 0.411 344 G N -0.843 108.011 108.800 0.089 0.000 2.179 344 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.260 344 G HA3 -0.441 3.515 3.960 -0.007 0.000 0.260 344 G C 0.747 175.718 174.900 0.118 0.000 0.977 344 G CA 0.535 45.700 45.100 0.109 0.000 0.641 344 G HN 0.427 nan 8.290 nan 0.000 0.533 345 Q N -0.201 119.665 119.800 0.110 0.000 2.378 345 Q HA 0.324 4.659 4.340 -0.007 0.000 0.205 345 Q C 1.511 177.615 176.000 0.173 0.000 0.954 345 Q CA 0.818 56.691 55.803 0.117 0.000 0.901 345 Q CB 0.354 29.142 28.738 0.083 0.000 0.981 345 Q HN 0.666 nan 8.270 nan 0.000 0.483 346 G N -0.274 108.645 108.800 0.199 0.000 2.658 346 G HA2 0.537 4.493 3.960 -0.007 0.000 0.292 346 G HA3 0.537 4.493 3.960 -0.007 0.000 0.292 346 G C -1.969 173.123 174.900 0.320 0.000 1.320 346 G CA -0.551 44.711 45.100 0.269 0.000 0.933 346 G HN 0.103 nan 8.290 nan 0.000 0.476 347 F N 1.128 121.163 119.950 0.142 0.000 2.745 347 F HA 0.606 5.129 4.527 -0.008 0.000 0.343 347 F C -0.315 175.572 175.800 0.145 0.000 1.196 347 F CA -0.986 57.091 58.000 0.128 0.000 1.021 347 F CB 1.954 41.011 39.000 0.095 0.000 1.297 347 F HN 0.436 nan 8.300 nan 0.000 0.486 348 M N 6.318 125.785 119.600 -0.223 0.000 2.144 348 M HA 0.340 4.816 4.480 -0.007 0.000 0.356 348 M C -0.033 176.102 176.300 -0.274 0.000 1.217 348 M CA -0.320 54.928 55.300 -0.088 0.000 1.087 348 M CB 1.093 33.752 32.600 0.098 0.000 1.609 348 M HN 0.745 nan 8.290 nan 0.000 0.467 349 T N 1.381 115.908 114.554 -0.045 0.000 2.913 349 T HA 0.217 4.563 4.350 -0.007 0.000 0.297 349 T C 0.943 175.632 174.700 -0.020 0.000 1.029 349 T CA -0.543 61.533 62.100 -0.041 0.000 1.104 349 T CB 1.069 70.016 68.868 0.131 0.000 0.964 349 T HN 0.937 nan 8.240 nan 0.000 0.532 350 R N 0.814 121.183 120.500 -0.219 0.000 2.105 350 R HA -0.143 4.192 4.340 -0.007 0.000 0.239 350 R C 2.114 178.302 176.300 -0.188 0.000 1.135 350 R CA 1.744 57.551 56.100 -0.488 0.000 0.967 350 R CB -0.245 29.471 30.300 -0.974 0.000 0.861 350 R HN 0.848 nan 8.270 nan 0.000 0.442 351 E N -0.403 119.758 120.200 -0.065 0.000 2.072 351 E HA -0.164 4.181 4.350 -0.007 0.000 0.191 351 E C 1.453 178.130 176.600 0.128 0.000 0.985 351 E CA 1.133 57.547 56.400 0.024 0.000 0.801 351 E CB -0.260 29.470 29.700 0.049 0.000 0.750 351 E HN 0.324 nan 8.360 nan 0.000 0.452 352 F N 0.585 120.556 119.950 0.036 0.000 2.134 352 F HA -0.118 4.404 4.527 -0.007 0.000 0.299 352 F C 1.651 177.505 175.800 0.090 0.000 1.097 352 F CA 1.267 59.309 58.000 0.069 0.000 1.264 352 F CB -0.344 38.703 39.000 0.078 0.000 1.001 352 F HN 0.011 nan 8.300 nan 0.000 0.479 353 L N 0.041 121.262 121.223 -0.003 0.000 2.083 353 L HA -0.237 4.099 4.340 -0.007 0.000 0.209 353 L C 2.442 179.322 176.870 0.016 0.000 1.083 353 L CA 1.547 56.381 54.840 -0.011 0.000 0.752 353 L CB -0.659 41.488 42.059 0.147 0.000 0.899 353 L HN 0.043 nan 8.230 nan 0.000 0.433 354 K N -0.304 120.102 120.400 0.009 0.000 2.211 354 K HA -0.133 4.183 4.320 -0.007 0.000 0.203 354 K C 2.250 178.854 176.600 0.006 0.000 1.050 354 K CA 1.451 57.749 56.287 0.019 0.000 0.945 354 K CB -0.091 32.408 32.500 -0.002 0.000 0.732 354 K HN 0.354 nan 8.250 nan 0.000 0.451 355 S N 0.537 116.220 115.700 -0.029 0.000 2.515 355 S HA -0.004 4.462 4.470 -0.007 0.000 0.231 355 S C 0.773 175.339 174.600 -0.055 0.000 0.987 355 S CA -0.004 58.183 58.200 -0.022 0.000 0.936 355 S CB -0.366 62.852 63.200 0.029 0.000 0.766 355 S HN 0.094 nan 8.310 nan 0.000 0.528 356 L N 2.924 124.092 121.223 -0.092 0.000 2.461 356 L HA 0.233 4.569 4.340 -0.007 0.000 0.272 356 L C 1.017 177.903 176.870 0.026 0.000 1.197 356 L CA -0.652 54.151 54.840 -0.062 0.000 0.836 356 L CB 0.316 42.350 42.059 -0.042 0.000 1.105 356 L HN 0.421 nan 8.230 nan 0.000 0.477 357 R N 1.929 122.455 120.500 0.044 0.000 2.734 357 R HA 0.093 4.429 4.340 -0.007 0.000 0.266 357 R C -0.273 176.069 176.300 0.070 0.000 1.044 357 R CA -0.634 55.501 56.100 0.058 0.000 1.128 357 R CB 0.351 30.687 30.300 0.061 0.000 1.010 357 R HN 0.345 nan 8.270 nan 0.000 0.461 358 K N 1.983 122.384 120.400 0.001 0.000 2.489 358 K HA 0.033 4.348 4.320 -0.007 0.000 0.278 358 K C -1.757 174.742 176.600 -0.168 0.000 1.000 358 K CA -1.019 55.221 56.287 -0.078 0.000 1.012 358 K CB 0.647 33.104 32.500 -0.071 0.000 0.903 358 K HN 0.538 nan 8.250 nan 0.000 0.485 359 P HA 0.110 nan 4.420 nan 0.000 0.259 359 P C -0.269 176.731 177.300 -0.500 0.000 1.530 359 P CA 0.134 62.972 63.100 -0.437 0.000 1.022 359 P CB 0.167 31.562 31.700 -0.507 0.000 1.514 360 F N -0.206 119.645 119.950 -0.166 0.000 2.664 360 F HA 0.221 4.745 4.527 -0.005 0.000 0.296 360 F C 2.456 178.265 175.800 0.015 0.000 1.125 360 F CA 0.678 58.555 58.000 -0.205 0.000 1.444 360 F CB -0.716 38.099 39.000 -0.308 0.000 1.114 360 F HN 0.007 nan 8.300 nan 0.000 0.576 361 G N 0.212 109.117 108.800 0.175 0.000 2.598 361 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.215 361 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.215 361 G C 0.669 175.690 174.900 0.201 0.000 1.131 361 G CA 0.948 46.154 45.100 0.175 0.000 0.785 361 G HN 0.424 nan 8.290 nan 0.000 0.539 362 D N -0.033 120.483 120.400 0.195 0.000 2.398 362 D HA 0.035 4.671 4.640 -0.007 0.000 0.210 362 D C 1.685 178.112 176.300 0.212 0.000 1.094 362 D CA -0.542 53.548 54.000 0.150 0.000 0.839 362 D CB -0.471 40.368 40.800 0.065 0.000 0.963 362 D HN 0.364 nan 8.370 nan 0.000 0.506 363 F N 0.465 120.462 119.950 0.078 0.000 2.234 363 F HA 0.076 4.599 4.527 -0.007 0.000 0.299 363 F C 1.633 177.506 175.800 0.121 0.000 1.087 363 F CA 0.856 58.929 58.000 0.122 0.000 1.340 363 F CB -0.466 38.660 39.000 0.210 0.000 1.031 363 F HN -0.137 nan 8.300 nan 0.000 0.500 364 M N 0.227 119.531 119.600 -0.493 0.000 2.510 364 M HA 0.045 4.521 4.480 -0.007 0.000 0.256 364 M C 1.856 178.146 176.300 -0.017 0.000 1.132 364 M CA 0.541 55.562 55.300 -0.465 0.000 1.105 364 M CB -0.769 31.540 32.600 -0.484 0.000 1.375 364 M HN 0.160 nan 8.290 nan 0.000 0.477 365 E N 0.681 120.921 120.200 0.068 0.000 2.058 365 E HA -0.148 4.197 4.350 -0.007 0.000 0.194 365 E C -0.683 175.977 176.600 0.101 0.000 0.997 365 E CA 1.531 58.010 56.400 0.132 0.000 0.801 365 E CB -1.601 28.143 29.700 0.072 0.000 0.746 365 E HN 0.321 nan 8.360 nan 0.000 0.450 366 P HA -0.098 nan 4.420 nan 0.000 0.223 366 P C 1.100 178.389 177.300 -0.018 0.000 1.151 366 P CA 1.354 64.457 63.100 0.004 0.000 0.787 366 P CB 0.056 31.730 31.700 -0.043 0.000 0.788 367 K N -1.293 119.034 120.400 -0.121 0.000 2.076 367 K HA 0.012 4.327 4.320 -0.007 0.000 0.204 367 K C 1.957 178.504 176.600 -0.088 0.000 1.051 367 K CA 1.119 57.285 56.287 -0.202 0.000 0.949 367 K CB -1.125 31.115 32.500 -0.433 0.000 0.726 367 K HN 0.187 nan 8.250 nan 0.000 0.443 368 F N 2.581 122.519 119.950 -0.021 0.000 2.134 368 F HA -0.120 4.402 4.527 -0.008 0.000 0.299 368 F C 2.415 178.236 175.800 0.035 0.000 1.097 368 F CA 1.349 59.354 58.000 0.008 0.000 1.264 368 F CB -0.432 38.556 39.000 -0.020 0.000 1.001 368 F HN 0.124 nan 8.300 nan 0.000 0.479 369 E N -0.539 119.794 120.200 0.222 0.000 2.058 369 E HA -0.268 4.078 4.350 -0.007 0.000 0.194 369 E C 2.086 178.771 176.600 0.142 0.000 0.997 369 E CA 1.634 58.123 56.400 0.148 0.000 0.801 369 E CB -0.510 29.259 29.700 0.115 0.000 0.746 369 E HN 0.404 nan 8.360 nan 0.000 0.450 370 F N 1.492 121.456 119.950 0.025 0.000 2.095 370 F HA -0.220 4.303 4.527 -0.007 0.000 0.298 370 F C 2.184 178.030 175.800 0.076 0.000 1.104 370 F CA 1.587 59.602 58.000 0.024 0.000 1.232 370 F CB -0.423 38.551 39.000 -0.044 0.000 0.987 370 F HN -0.042 nan 8.300 nan 0.000 0.475 371 A N 0.078 122.908 122.820 0.017 0.000 1.877 371 A HA -0.139 4.177 4.320 -0.007 0.000 0.216 371 A C 2.305 179.866 177.584 -0.039 0.000 1.186 371 A CA 2.128 54.149 52.037 -0.027 0.000 0.620 371 A CB -1.448 17.596 19.000 0.073 0.000 0.822 371 A HN 0.303 nan 8.150 nan 0.000 0.443 372 V N 0.332 120.258 119.914 0.020 0.000 2.287 372 V HA -0.300 3.816 4.120 -0.007 0.000 0.248 372 V C 2.447 178.510 176.094 -0.052 0.000 1.053 372 V CA 2.433 64.742 62.300 0.015 0.000 1.027 372 V CB -0.734 31.118 31.823 0.049 0.000 0.646 372 V HN 0.564 nan 8.190 nan 0.000 0.447 373 K N -0.849 119.500 120.400 -0.085 0.000 2.062 373 K HA -0.123 4.193 4.320 -0.007 0.000 0.205 373 K C 2.137 178.629 176.600 -0.179 0.000 1.051 373 K CA 1.533 57.754 56.287 -0.111 0.000 0.941 373 K CB -0.334 32.119 32.500 -0.080 0.000 0.719 373 K HN 0.405 nan 8.250 nan 0.000 0.440 374 F N 3.062 122.714 119.950 -0.496 0.000 2.102 374 F HA -0.161 4.362 4.527 -0.007 0.000 0.298 374 F C 1.734 177.340 175.800 -0.324 0.000 1.105 374 F CA 1.405 59.073 58.000 -0.554 0.000 1.239 374 F CB -0.223 38.157 39.000 -1.033 0.000 0.991 374 F HN 0.002 nan 8.300 nan 0.000 0.474 375 N N 0.684 119.263 118.700 -0.201 0.000 2.289 375 N HA -0.128 4.607 4.740 -0.007 0.000 0.184 375 N C 1.894 177.277 175.510 -0.211 0.000 1.016 375 N CA 1.158 54.096 53.050 -0.186 0.000 0.872 375 N CB -0.707 37.751 38.487 -0.049 0.000 0.973 375 N HN 0.401 nan 8.380 nan 0.000 0.433 376 A N 0.650 123.355 122.820 -0.192 0.000 2.070 376 A HA -0.035 4.281 4.320 -0.007 0.000 0.220 376 A C 2.120 179.573 177.584 -0.219 0.000 1.159 376 A CA 0.700 52.639 52.037 -0.163 0.000 0.656 376 A CB -0.545 18.382 19.000 -0.121 0.000 0.800 376 A HN 0.254 nan 8.150 nan 0.000 0.453 377 L N -1.118 119.902 121.223 -0.340 0.000 2.376 377 L HA -0.063 4.273 4.340 -0.007 0.000 0.219 377 L C 0.380 177.006 176.870 -0.408 0.000 1.133 377 L CA 0.781 55.382 54.840 -0.399 0.000 0.816 377 L CB -0.631 41.101 42.059 -0.545 0.000 0.933 377 L HN 0.492 nan 8.230 nan 0.000 0.449 378 E N 0.088 120.085 120.200 -0.338 0.000 2.513 378 E HA -0.208 4.138 4.350 -0.007 0.000 0.257 378 E C -0.169 176.303 176.600 -0.213 0.000 1.098 378 E CA 0.002 56.271 56.400 -0.219 0.000 0.752 378 E CB -1.904 27.720 29.700 -0.127 0.000 1.324 378 E HN 0.449 nan 8.360 nan 0.000 0.403 379 L N 1.328 122.354 121.223 -0.328 0.000 2.461 379 L HA 0.139 4.475 4.340 -0.007 0.000 0.272 379 L C 1.054 177.890 176.870 -0.056 0.000 1.197 379 L CA 0.149 54.860 54.840 -0.215 0.000 0.836 379 L CB 0.156 42.006 42.059 -0.348 0.000 1.105 379 L HN 0.146 nan 8.230 nan 0.000 0.477 380 D N -0.673 119.746 120.400 0.031 0.000 2.592 380 D HA 0.127 4.763 4.640 -0.007 0.000 0.259 380 D C 0.303 176.593 176.300 -0.017 0.000 1.144 380 D CA -0.643 53.365 54.000 0.014 0.000 1.080 380 D CB 0.613 41.417 40.800 0.007 0.000 1.225 380 D HN 0.348 nan 8.370 nan 0.000 0.619 381 D N -0.576 119.815 120.400 -0.015 0.000 2.149 381 D HA -0.177 4.459 4.640 -0.007 0.000 0.198 381 D C 1.978 178.133 176.300 -0.241 0.000 0.990 381 D CA 2.116 56.021 54.000 -0.159 0.000 0.839 381 D CB -0.203 40.627 40.800 0.050 0.000 0.948 381 D HN 0.507 nan 8.370 nan 0.000 0.460 382 S N 1.063 116.727 115.700 -0.059 0.000 2.382 382 S HA -0.164 4.302 4.470 -0.007 0.000 0.228 382 S C 1.507 176.099 174.600 -0.014 0.000 1.027 382 S CA 1.089 59.260 58.200 -0.050 0.000 0.991 382 S CB -0.142 62.916 63.200 -0.235 0.000 0.823 382 S HN 0.094 nan 8.310 nan 0.000 0.469 383 D N 2.020 122.422 120.400 0.002 0.000 2.097 383 D HA 0.028 4.664 4.640 -0.007 0.000 0.197 383 D C 2.112 178.473 176.300 0.102 0.000 0.984 383 D CA 0.985 55.029 54.000 0.073 0.000 0.826 383 D CB -0.495 40.360 40.800 0.091 0.000 0.973 383 D HN 0.375 nan 8.370 nan 0.000 0.460 384 L N 1.058 122.298 121.223 0.028 0.000 2.079 384 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 384 L C 2.635 179.589 176.870 0.140 0.000 1.081 384 L CA 1.067 55.976 54.840 0.114 0.000 0.752 384 L CB -0.459 41.643 42.059 0.072 0.000 0.896 384 L HN -0.020 nan 8.230 nan 0.000 0.433 385 A N 0.482 123.249 122.820 -0.089 0.000 1.908 385 A HA -0.207 4.108 4.320 -0.007 0.000 0.218 385 A C 2.164 179.935 177.584 0.311 0.000 1.181 385 A CA 1.838 53.929 52.037 0.091 0.000 0.627 385 A CB -0.656 18.369 19.000 0.041 0.000 0.818 385 A HN 0.423 nan 8.150 nan 0.000 0.445 386 I N -2.434 118.293 120.570 0.261 0.000 2.333 386 I HA -0.125 4.041 4.170 -0.007 0.000 0.246 386 I C 2.318 178.615 176.117 0.300 0.000 1.106 386 I CA 1.113 62.577 61.300 0.274 0.000 1.411 386 I CB -0.476 37.661 38.000 0.229 0.000 1.082 386 I HN 0.355 nan 8.210 nan 0.000 0.420 387 F N 2.265 122.319 119.950 0.174 0.000 2.087 387 F HA -0.292 4.231 4.527 -0.007 0.000 0.299 387 F C 2.361 178.260 175.800 0.166 0.000 1.100 387 F CA 1.785 59.889 58.000 0.175 0.000 1.226 387 F CB -0.174 38.944 39.000 0.196 0.000 0.983 387 F HN -0.100 nan 8.300 nan 0.000 0.479 388 I N 0.592 121.295 120.570 0.221 0.000 2.226 388 I HA -0.243 3.923 4.170 -0.007 0.000 0.245 388 I C 2.753 178.956 176.117 0.143 0.000 1.100 388 I CA 1.443 62.816 61.300 0.122 0.000 1.374 388 I CB -2.208 35.902 38.000 0.184 0.000 1.057 388 I HN 0.256 nan 8.210 nan 0.000 0.413 389 A N 0.541 123.520 122.820 0.265 0.000 1.902 389 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 389 A C 2.547 180.182 177.584 0.084 0.000 1.181 389 A CA 1.722 53.876 52.037 0.195 0.000 0.623 389 A CB -0.957 18.170 19.000 0.212 0.000 0.818 389 A HN 0.238 nan 8.150 nan 0.000 0.443 390 V N 0.182 120.131 119.914 0.059 0.000 2.332 390 V HA -0.288 3.828 4.120 -0.007 0.000 0.248 390 V C 2.412 178.476 176.094 -0.051 0.000 1.055 390 V CA 2.122 64.432 62.300 0.016 0.000 1.038 390 V CB -0.693 31.143 31.823 0.022 0.000 0.651 390 V HN 0.578 nan 8.190 nan 0.000 0.450 391 I N -0.507 119.974 120.570 -0.149 0.000 2.226 391 I HA -0.246 3.920 4.170 -0.007 0.000 0.245 391 I C 2.234 178.325 176.117 -0.044 0.000 1.100 391 I CA 1.720 62.929 61.300 -0.152 0.000 1.374 391 I CB -0.264 37.577 38.000 -0.265 0.000 1.057 391 I HN 0.237 nan 8.210 nan 0.000 0.413 392 I N 0.138 120.703 120.570 -0.008 0.000 2.252 392 I HA -0.220 3.946 4.170 -0.007 0.000 0.245 392 I C 1.117 177.286 176.117 0.086 0.000 1.102 392 I CA 0.836 62.155 61.300 0.032 0.000 1.385 392 I CB -0.091 37.903 38.000 -0.011 0.000 1.064 392 I HN 0.127 nan 8.210 nan 0.000 0.414 393 L N 1.751 123.023 121.223 0.081 0.000 2.873 393 L HA 0.160 4.496 4.340 -0.007 0.000 0.236 393 L C 0.112 177.017 176.870 0.060 0.000 1.375 393 L CA 0.503 55.406 54.840 0.104 0.000 1.239 393 L CB -1.130 40.996 42.059 0.111 0.000 1.603 393 L HN 0.066 nan 8.230 nan 0.000 0.430 394 S N 0.151 115.877 115.700 0.044 0.000 2.430 394 S HA 0.304 4.770 4.470 -0.007 0.000 0.289 394 S C 1.421 176.024 174.600 0.005 0.000 1.143 394 S CA -0.376 57.834 58.200 0.017 0.000 1.067 394 S CB 1.591 64.795 63.200 0.006 0.000 0.964 394 S HN 0.621 nan 8.310 nan 0.000 0.485 395 G N 1.899 110.700 108.800 0.003 0.000 2.679 395 G HA2 -0.122 3.833 3.960 -0.007 0.000 0.212 395 G HA3 -0.122 3.833 3.960 -0.007 0.000 0.212 395 G C 0.793 175.675 174.900 -0.031 0.000 1.137 395 G CA 0.272 45.367 45.100 -0.009 0.000 0.787 395 G HN 0.780 nan 8.290 nan 0.000 0.534 396 D N -0.261 120.115 120.400 -0.040 0.000 2.368 396 D HA 0.043 4.679 4.640 -0.007 0.000 0.218 396 D C 0.508 176.733 176.300 -0.125 0.000 1.112 396 D CA -0.478 53.487 54.000 -0.058 0.000 0.834 396 D CB 0.100 40.883 40.800 -0.029 0.000 0.953 396 D HN -0.082 nan 8.370 nan 0.000 0.505 397 R N 1.732 122.126 120.500 -0.177 0.000 2.623 397 R HA 0.255 4.591 4.340 -0.007 0.000 0.271 397 R C -2.297 173.749 176.300 -0.423 0.000 1.043 397 R CA -1.793 54.067 56.100 -0.400 0.000 1.083 397 R CB -0.801 29.293 30.300 -0.342 0.000 0.974 397 R HN 0.115 nan 8.270 nan 0.000 0.436 398 P HA 0.077 nan 4.420 nan 0.000 0.267 398 P C 0.639 177.807 177.300 -0.222 0.000 1.205 398 P CA 0.586 63.460 63.100 -0.377 0.000 0.765 398 P CB 0.571 32.027 31.700 -0.407 0.000 0.828 399 G N 2.049 110.786 108.800 -0.106 0.000 2.176 399 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.253 399 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.253 399 G C 0.007 174.882 174.900 -0.041 0.000 0.979 399 G CA -0.486 44.587 45.100 -0.045 0.000 0.641 399 G HN 0.467 nan 8.290 nan 0.000 0.530 400 L N 0.809 121.994 121.223 -0.063 0.000 2.499 400 L HA 0.238 4.574 4.340 -0.007 0.000 0.273 400 L C 2.134 178.981 176.870 -0.038 0.000 1.195 400 L CA -0.368 54.443 54.840 -0.049 0.000 0.882 400 L CB 0.618 42.644 42.059 -0.056 0.000 1.133 400 L HN 0.144 nan 8.230 nan 0.000 0.483 401 L N 2.838 124.040 121.223 -0.034 0.000 2.068 401 L HA -0.050 4.286 4.340 -0.007 0.000 0.204 401 L C 0.370 177.223 176.870 -0.029 0.000 1.076 401 L CA 1.196 56.018 54.840 -0.030 0.000 0.753 401 L CB -0.130 41.912 42.059 -0.030 0.000 0.910 401 L HN 0.686 nan 8.230 nan 0.000 0.439 402 N N -1.001 117.678 118.700 -0.034 0.000 2.696 402 N HA 0.192 4.928 4.740 -0.007 0.000 0.246 402 N C 0.526 176.018 175.510 -0.029 0.000 1.057 402 N CA -0.268 52.764 53.050 -0.031 0.000 0.867 402 N CB 1.950 40.416 38.487 -0.035 0.000 1.141 402 N HN -0.173 nan 8.380 nan 0.000 0.517 403 V N 1.372 121.272 119.914 -0.023 0.000 2.453 403 V HA -0.180 3.936 4.120 -0.007 0.000 0.247 403 V C 2.423 178.511 176.094 -0.011 0.000 1.048 403 V CA 1.358 63.647 62.300 -0.019 0.000 1.049 403 V CB -0.242 31.570 31.823 -0.018 0.000 0.672 403 V HN 0.613 nan 8.190 nan 0.000 0.457 404 K N 0.341 120.735 120.400 -0.009 0.000 2.009 404 K HA -0.147 4.169 4.320 -0.007 0.000 0.210 404 K C 0.136 176.735 176.600 -0.001 0.000 1.049 404 K CA 2.184 58.469 56.287 -0.004 0.000 0.929 404 K CB -1.595 30.902 32.500 -0.004 0.000 0.714 404 K HN 0.409 nan 8.250 nan 0.000 0.440 405 P HA -0.131 nan 4.420 nan 0.000 0.218 405 P C 1.673 178.975 177.300 0.003 0.000 1.148 405 P CA 1.286 64.382 63.100 -0.006 0.000 0.822 405 P CB -0.090 31.598 31.700 -0.020 0.000 0.784 406 I N 0.144 120.715 120.570 0.001 0.000 2.233 406 I HA -0.179 3.987 4.170 -0.007 0.000 0.243 406 I C 2.580 178.715 176.117 0.030 0.000 1.093 406 I CA 1.391 62.702 61.300 0.018 0.000 1.380 406 I CB -0.665 37.341 38.000 0.011 0.000 1.067 406 I HN -0.078 nan 8.210 nan 0.000 0.413 407 E N 0.761 120.973 120.200 0.021 0.000 2.118 407 E HA -0.243 4.103 4.350 -0.007 0.000 0.195 407 E C 1.691 178.311 176.600 0.032 0.000 0.992 407 E CA 1.374 57.790 56.400 0.026 0.000 0.804 407 E CB -0.087 29.624 29.700 0.019 0.000 0.741 407 E HN 0.458 nan 8.360 nan 0.000 0.458 408 D N 0.583 120.998 120.400 0.026 0.000 2.117 408 D HA -0.147 4.488 4.640 -0.007 0.000 0.197 408 D C 2.015 178.337 176.300 0.036 0.000 0.987 408 D CA 0.935 54.951 54.000 0.027 0.000 0.829 408 D CB -0.190 40.621 40.800 0.018 0.000 0.961 408 D HN 0.210 nan 8.370 nan 0.000 0.460 409 I N 0.680 121.274 120.570 0.041 0.000 2.202 409 I HA -0.248 3.918 4.170 -0.007 0.000 0.242 409 I C 2.646 178.802 176.117 0.065 0.000 1.091 409 I CA 0.943 62.276 61.300 0.055 0.000 1.368 409 I CB -0.250 37.791 38.000 0.068 0.000 1.058 409 I HN -0.021 nan 8.210 nan 0.000 0.410 410 Q N 0.704 120.543 119.800 0.065 0.000 2.135 410 Q HA -0.255 4.081 4.340 -0.007 0.000 0.204 410 Q C 1.682 177.729 176.000 0.079 0.000 0.981 410 Q CA 1.765 57.611 55.803 0.071 0.000 0.856 410 Q CB 0.028 28.803 28.738 0.061 0.000 0.902 410 Q HN 0.458 nan 8.270 nan 0.000 0.425 411 D N 0.069 120.509 120.400 0.068 0.000 2.104 411 D HA -0.181 4.455 4.640 -0.007 0.000 0.194 411 D C 1.503 177.846 176.300 0.071 0.000 0.994 411 D CA 1.010 55.052 54.000 0.070 0.000 0.830 411 D CB -0.477 40.355 40.800 0.053 0.000 0.959 411 D HN 0.368 nan 8.370 nan 0.000 0.452 412 N N 0.206 118.942 118.700 0.061 0.000 2.142 412 N HA -0.098 4.637 4.740 -0.007 0.000 0.186 412 N C 2.036 177.590 175.510 0.074 0.000 1.023 412 N CA 0.442 53.526 53.050 0.057 0.000 0.852 412 N CB 0.016 38.531 38.487 0.047 0.000 0.998 412 N HN 0.124 nan 8.380 nan 0.000 0.424 413 L N 0.910 122.187 121.223 0.090 0.000 2.083 413 L HA -0.153 4.183 4.340 -0.007 0.000 0.209 413 L C 2.403 179.360 176.870 0.144 0.000 1.083 413 L CA 0.764 55.673 54.840 0.114 0.000 0.752 413 L CB -0.366 41.763 42.059 0.116 0.000 0.899 413 L HN 0.209 nan 8.230 nan 0.000 0.433 414 L N -0.880 120.438 121.223 0.157 0.000 2.083 414 L HA -0.220 4.116 4.340 -0.007 0.000 0.209 414 L C 2.772 179.734 176.870 0.154 0.000 1.083 414 L CA 1.233 56.218 54.840 0.241 0.000 0.752 414 L CB -0.432 41.782 42.059 0.260 0.000 0.899 414 L HN 0.328 nan 8.230 nan 0.000 0.433 415 Q N -0.504 119.340 119.800 0.072 0.000 2.084 415 Q HA -0.197 4.139 4.340 -0.007 0.000 0.202 415 Q C 2.444 178.436 176.000 -0.013 0.000 0.978 415 Q CA 1.565 57.363 55.803 -0.008 0.000 0.844 415 Q CB -0.238 28.503 28.738 0.005 0.000 0.898 415 Q HN 0.578 nan 8.270 nan 0.000 0.426 416 A N 0.953 123.799 122.820 0.043 0.000 1.902 416 A HA -0.181 4.135 4.320 -0.007 0.000 0.217 416 A C 2.054 179.679 177.584 0.070 0.000 1.181 416 A CA 1.138 53.208 52.037 0.055 0.000 0.623 416 A CB -0.609 18.442 19.000 0.085 0.000 0.818 416 A HN 0.327 nan 8.150 nan 0.000 0.443 417 L N 0.063 121.362 121.223 0.127 0.000 2.017 417 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 417 L C 2.281 179.213 176.870 0.104 0.000 1.073 417 L CA 2.662 57.623 54.840 0.201 0.000 0.745 417 L CB -0.671 41.609 42.059 0.369 0.000 0.894 417 L HN 0.607 nan 8.230 nan 0.000 0.432 418 E N -0.911 119.197 120.200 -0.153 0.000 2.058 418 E HA -0.278 4.068 4.350 -0.007 0.000 0.194 418 E C 2.184 178.651 176.600 -0.221 0.000 0.997 418 E CA 1.630 57.695 56.400 -0.559 0.000 0.801 418 E CB -0.259 28.876 29.700 -0.941 0.000 0.746 418 E HN 0.416 nan 8.360 nan 0.000 0.450 419 L N 1.216 122.362 121.223 -0.129 0.000 2.056 419 L HA -0.189 4.146 4.340 -0.007 0.000 0.207 419 L C 2.429 179.283 176.870 -0.026 0.000 1.078 419 L CA 2.028 56.828 54.840 -0.068 0.000 0.749 419 L CB -0.792 41.240 42.059 -0.045 0.000 0.901 419 L HN 0.158 nan 8.230 nan 0.000 0.433 420 Q N -0.280 119.524 119.800 0.007 0.000 2.061 420 Q HA -0.207 4.129 4.340 -0.007 0.000 0.204 420 Q C 2.095 178.124 176.000 0.047 0.000 0.984 420 Q CA 2.393 58.212 55.803 0.027 0.000 0.846 420 Q CB -0.570 28.205 28.738 0.062 0.000 0.902 420 Q HN 0.619 nan 8.270 nan 0.000 0.421 421 L N -0.092 121.190 121.223 0.098 0.000 2.083 421 L HA -0.167 4.169 4.340 -0.007 0.000 0.209 421 L C 2.521 179.460 176.870 0.115 0.000 1.083 421 L CA 1.151 56.094 54.840 0.172 0.000 0.752 421 L CB -0.559 41.620 42.059 0.201 0.000 0.899 421 L HN 0.160 nan 8.230 nan 0.000 0.433 422 K N 0.389 120.811 120.400 0.038 0.000 2.057 422 K HA -0.105 4.211 4.320 -0.007 0.000 0.207 422 K C 2.107 178.705 176.600 -0.003 0.000 1.049 422 K CA 1.371 57.665 56.287 0.012 0.000 0.931 422 K CB -0.303 32.182 32.500 -0.026 0.000 0.714 422 K HN 0.307 nan 8.250 nan 0.000 0.440 423 L N 0.487 121.696 121.223 -0.023 0.000 2.095 423 L HA -0.107 4.228 4.340 -0.007 0.000 0.204 423 L C 2.121 178.936 176.870 -0.093 0.000 1.080 423 L CA 0.803 55.613 54.840 -0.049 0.000 0.759 423 L CB -0.329 41.700 42.059 -0.050 0.000 0.914 423 L HN 0.107 nan 8.230 nan 0.000 0.439 424 N N -0.964 117.654 118.700 -0.136 0.000 2.354 424 N HA -0.104 4.632 4.740 -0.007 0.000 0.179 424 N C 0.406 175.595 175.510 -0.535 0.000 1.021 424 N CA 0.955 53.803 53.050 -0.338 0.000 0.887 424 N CB 0.262 38.510 38.487 -0.399 0.000 0.974 424 N HN 0.282 nan 8.380 nan 0.000 0.437 425 H N -1.166 117.885 119.070 -0.031 0.000 2.511 425 H HA 0.230 4.781 4.556 -0.007 0.000 0.228 425 H C -1.816 173.499 175.328 -0.022 0.000 1.424 425 H CA -1.147 54.883 56.048 -0.031 0.000 1.321 425 H CB 1.317 31.057 29.762 -0.036 0.000 1.720 425 H HN 0.261 nan 8.280 nan 0.000 0.512 426 P HA -0.120 nan 4.420 nan 0.000 0.220 426 P C 0.699 178.017 177.300 0.031 0.000 1.148 426 P CA 1.126 64.242 63.100 0.025 0.000 0.803 426 P CB 0.520 32.218 31.700 -0.002 0.000 0.782 427 E N -0.657 119.563 120.200 0.035 0.000 2.465 427 E HA 0.112 4.458 4.350 -0.007 0.000 0.195 427 E C 0.254 176.868 176.600 0.024 0.000 1.028 427 E CA -0.161 56.254 56.400 0.023 0.000 0.899 427 E CB 0.225 29.933 29.700 0.013 0.000 1.032 427 E HN 0.009 nan 8.360 nan 0.000 0.468 428 S N 1.929 117.652 115.700 0.039 0.000 2.416 428 S HA 0.101 4.567 4.470 -0.007 0.000 0.287 428 S C 0.126 174.731 174.600 0.008 0.000 1.139 428 S CA -0.609 57.596 58.200 0.008 0.000 1.058 428 S CB 0.415 63.600 63.200 -0.025 0.000 0.967 428 S HN 0.230 nan 8.310 nan 0.000 0.495 429 S N 5.340 121.040 115.700 0.000 0.000 2.516 429 S HA 0.155 4.620 4.470 -0.007 0.000 0.282 429 S C 0.320 174.929 174.600 0.015 0.000 1.286 429 S CA -0.248 57.958 58.200 0.010 0.000 1.066 429 S CB 0.364 63.568 63.200 0.006 0.000 0.884 429 S HN 0.782 nan 8.310 nan 0.000 0.491 430 Q N 0.608 120.432 119.800 0.039 0.000 2.461 430 Q HA -0.190 4.146 4.340 -0.007 0.000 0.273 430 Q C 0.531 176.568 176.000 0.061 0.000 1.163 430 Q CA 0.758 56.597 55.803 0.061 0.000 0.929 430 Q CB -2.261 26.503 28.738 0.044 0.000 1.334 430 Q HN 0.854 nan 8.270 nan 0.000 0.499 431 L N -0.591 120.667 121.223 0.057 0.000 2.012 431 L HA -0.127 4.209 4.340 -0.007 0.000 0.210 431 L C 1.883 178.808 176.870 0.092 0.000 1.073 431 L CA 2.390 57.243 54.840 0.023 0.000 0.748 431 L CB -0.580 41.467 42.059 -0.020 0.000 0.891 431 L HN 0.382 nan 8.230 nan 0.000 0.431 432 F N 0.391 120.350 119.950 0.014 0.000 2.095 432 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 432 F C 2.331 178.171 175.800 0.067 0.000 1.104 432 F CA 1.769 59.800 58.000 0.052 0.000 1.232 432 F CB -0.863 38.171 39.000 0.056 0.000 0.987 432 F HN 0.163 nan 8.300 nan 0.000 0.475 433 A N 0.193 123.025 122.820 0.019 0.000 1.908 433 A HA -0.234 4.082 4.320 -0.007 0.000 0.218 433 A C 2.289 179.837 177.584 -0.059 0.000 1.181 433 A CA 2.004 54.001 52.037 -0.068 0.000 0.627 433 A CB -0.742 18.277 19.000 0.033 0.000 0.818 433 A HN 0.487 nan 8.150 nan 0.000 0.445 434 K N -1.014 119.374 120.400 -0.019 0.000 2.057 434 K HA -0.076 4.240 4.320 -0.007 0.000 0.207 434 K C 1.861 178.469 176.600 0.013 0.000 1.049 434 K CA 1.307 57.588 56.287 -0.010 0.000 0.931 434 K CB -0.340 32.140 32.500 -0.034 0.000 0.714 434 K HN 0.347 nan 8.250 nan 0.000 0.440 435 L N 1.111 122.333 121.223 -0.001 0.000 2.046 435 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 435 L C 2.123 179.125 176.870 0.220 0.000 1.077 435 L CA 1.363 56.262 54.840 0.098 0.000 0.747 435 L CB -0.312 41.802 42.059 0.091 0.000 0.896 435 L HN 0.148 nan 8.230 nan 0.000 0.432 436 L N -1.306 119.911 121.223 -0.011 0.000 2.079 436 L HA -0.257 4.079 4.340 -0.007 0.000 0.210 436 L C 2.589 179.491 176.870 0.053 0.000 1.081 436 L CA 1.129 55.942 54.840 -0.045 0.000 0.752 436 L CB -0.567 41.331 42.059 -0.269 0.000 0.896 436 L HN 0.339 nan 8.230 nan 0.000 0.433 437 Q N 0.481 120.314 119.800 0.056 0.000 2.124 437 Q HA -0.187 4.149 4.340 -0.007 0.000 0.202 437 Q C 2.107 178.206 176.000 0.165 0.000 0.977 437 Q CA 1.527 57.381 55.803 0.086 0.000 0.850 437 Q CB 0.030 28.806 28.738 0.064 0.000 0.901 437 Q HN 0.170 nan 8.270 nan 0.000 0.429 438 K N -0.151 120.407 120.400 0.262 0.000 2.097 438 K HA -0.082 4.233 4.320 -0.007 0.000 0.206 438 K C 2.037 178.866 176.600 0.381 0.000 1.049 438 K CA 1.476 58.012 56.287 0.415 0.000 0.933 438 K CB -0.374 32.482 32.500 0.594 0.000 0.717 438 K HN 0.422 nan 8.250 nan 0.000 0.442 439 M N 0.406 120.202 119.600 0.328 0.000 2.108 439 M HA -0.173 4.302 4.480 -0.007 0.000 0.261 439 M C 2.434 178.776 176.300 0.071 0.000 1.066 439 M CA 2.268 57.643 55.300 0.124 0.000 1.107 439 M CB -0.898 31.700 32.600 -0.004 0.000 1.356 439 M HN 0.252 nan 8.290 nan 0.000 0.406 440 T N -0.675 113.928 114.554 0.082 0.000 2.777 440 T HA -0.150 4.196 4.350 -0.007 0.000 0.266 440 T C 1.333 176.068 174.700 0.059 0.000 1.040 440 T CA 1.724 63.859 62.100 0.058 0.000 1.141 440 T CB -0.392 68.505 68.868 0.048 0.000 0.868 440 T HN 0.277 nan 8.240 nan 0.000 0.444 441 D N 1.411 121.869 120.400 0.097 0.000 2.149 441 D HA -0.051 4.585 4.640 -0.007 0.000 0.198 441 D C 2.132 178.425 176.300 -0.010 0.000 0.990 441 D CA 0.840 54.895 54.000 0.092 0.000 0.839 441 D CB -0.497 40.432 40.800 0.215 0.000 0.948 441 D HN 0.409 nan 8.370 nan 0.000 0.460 442 L N 0.491 121.675 121.223 -0.066 0.000 2.083 442 L HA -0.143 4.193 4.340 -0.007 0.000 0.209 442 L C 2.602 179.441 176.870 -0.051 0.000 1.083 442 L CA 1.071 55.797 54.840 -0.189 0.000 0.752 442 L CB -0.170 41.785 42.059 -0.173 0.000 0.899 442 L HN -0.028 nan 8.230 nan 0.000 0.433 443 R N -0.695 119.809 120.500 0.006 0.000 2.096 443 R HA -0.153 4.183 4.340 -0.007 0.000 0.235 443 R C 2.231 178.538 176.300 0.011 0.000 1.127 443 R CA 0.903 57.031 56.100 0.047 0.000 0.968 443 R CB -0.311 30.024 30.300 0.058 0.000 0.861 443 R HN 0.396 nan 8.270 nan 0.000 0.440 444 Q N 0.689 120.483 119.800 -0.011 0.000 2.167 444 Q HA -0.042 4.294 4.340 -0.007 0.000 0.202 444 Q C 2.180 178.164 176.000 -0.026 0.000 0.970 444 Q CA 1.181 56.971 55.803 -0.023 0.000 0.855 444 Q CB -0.129 28.602 28.738 -0.011 0.000 0.911 444 Q HN 0.388 nan 8.270 nan 0.000 0.438 445 I N -0.384 120.155 120.570 -0.051 0.000 2.226 445 I HA -0.240 3.926 4.170 -0.007 0.000 0.245 445 I C 2.252 178.368 176.117 -0.001 0.000 1.100 445 I CA 0.691 61.931 61.300 -0.100 0.000 1.374 445 I CB -0.312 37.532 38.000 -0.260 0.000 1.057 445 I HN -0.053 nan 8.210 nan 0.000 0.413 446 V N 0.315 120.300 119.914 0.118 0.000 2.295 446 V HA -0.306 3.809 4.120 -0.007 0.000 0.246 446 V C 2.516 178.705 176.094 0.159 0.000 1.049 446 V CA 2.517 64.963 62.300 0.243 0.000 1.024 446 V CB -0.993 30.982 31.823 0.254 0.000 0.648 446 V HN 0.463 nan 8.190 nan 0.000 0.447 447 T N -0.558 114.027 114.554 0.052 0.000 2.635 447 T HA -0.309 4.037 4.350 -0.007 0.000 0.267 447 T C 1.892 176.591 174.700 -0.001 0.000 1.040 447 T CA 2.161 64.248 62.100 -0.022 0.000 1.156 447 T CB -0.264 68.546 68.868 -0.097 0.000 0.863 447 T HN 0.617 nan 8.240 nan 0.000 0.430 448 E N -0.407 119.797 120.200 0.006 0.000 2.085 448 E HA -0.224 4.122 4.350 -0.007 0.000 0.194 448 E C 2.086 178.700 176.600 0.022 0.000 0.994 448 E CA 1.307 57.707 56.400 0.001 0.000 0.801 448 E CB -0.107 29.590 29.700 -0.005 0.000 0.743 448 E HN 0.616 nan 8.360 nan 0.000 0.453 449 H N -0.542 118.513 119.070 -0.025 0.000 2.321 449 H HA -0.099 4.452 4.556 -0.007 0.000 0.300 449 H C 1.925 177.227 175.328 -0.044 0.000 1.087 449 H CA 1.897 57.946 56.048 0.002 0.000 1.319 449 H CB -0.170 29.632 29.762 0.067 0.000 1.379 449 H HN 0.038 nan 8.280 nan 0.000 0.501 450 V N 0.668 120.579 119.914 -0.005 0.000 2.332 450 V HA -0.319 3.796 4.120 -0.007 0.000 0.248 450 V C 2.312 178.309 176.094 -0.161 0.000 1.055 450 V CA 2.260 64.480 62.300 -0.133 0.000 1.038 450 V CB -0.577 31.250 31.823 0.008 0.000 0.651 450 V HN 0.549 nan 8.190 nan 0.000 0.450 451 Q N -0.626 119.111 119.800 -0.105 0.000 2.061 451 Q HA -0.248 4.088 4.340 -0.007 0.000 0.204 451 Q C 2.323 178.234 176.000 -0.147 0.000 0.984 451 Q CA 2.076 57.815 55.803 -0.105 0.000 0.846 451 Q CB -0.349 28.344 28.738 -0.075 0.000 0.902 451 Q HN 0.612 nan 8.270 nan 0.000 0.421 452 L N 0.539 121.657 121.223 -0.176 0.000 2.042 452 L HA -0.209 4.127 4.340 -0.007 0.000 0.210 452 L C 2.067 178.776 176.870 -0.267 0.000 1.076 452 L CA 1.204 55.913 54.840 -0.218 0.000 0.749 452 L CB -0.126 41.809 42.059 -0.206 0.000 0.893 452 L HN 0.239 nan 8.230 nan 0.000 0.432 453 L N -0.701 120.336 121.223 -0.311 0.000 2.083 453 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 453 L C 2.784 179.531 176.870 -0.205 0.000 1.083 453 L CA 0.914 55.591 54.840 -0.271 0.000 0.752 453 L CB -0.663 41.148 42.059 -0.412 0.000 0.899 453 L HN 0.424 nan 8.230 nan 0.000 0.433 454 Q N -0.446 119.242 119.800 -0.187 0.000 2.119 454 Q HA -0.124 4.212 4.340 -0.007 0.000 0.201 454 Q C 2.438 178.358 176.000 -0.134 0.000 0.972 454 Q CA 1.215 56.938 55.803 -0.133 0.000 0.847 454 Q CB -0.642 28.035 28.738 -0.102 0.000 0.903 454 Q HN 0.389 nan 8.270 nan 0.000 0.433 455 V N 1.557 121.374 119.914 -0.161 0.000 2.255 455 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 455 V C 2.385 178.354 176.094 -0.208 0.000 1.051 455 V CA 1.645 63.839 62.300 -0.176 0.000 1.018 455 V CB -0.581 31.123 31.823 -0.199 0.000 0.641 455 V HN 0.222 nan 8.190 nan 0.000 0.445 456 I N -0.226 120.184 120.570 -0.265 0.000 2.226 456 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 456 I C 2.550 178.568 176.117 -0.164 0.000 1.100 456 I CA 1.841 62.963 61.300 -0.297 0.000 1.374 456 I CB -0.328 37.426 38.000 -0.409 0.000 1.057 456 I HN 0.246 nan 8.210 nan 0.000 0.413 457 K N 1.407 121.737 120.400 -0.116 0.000 2.063 457 K HA -0.196 4.120 4.320 -0.007 0.000 0.208 457 K C 1.999 178.560 176.600 -0.065 0.000 1.048 457 K CA 1.670 57.917 56.287 -0.067 0.000 0.928 457 K CB -0.045 32.422 32.500 -0.054 0.000 0.713 457 K HN 0.128 nan 8.250 nan 0.000 0.442 458 K N -0.968 119.384 120.400 -0.080 0.000 2.097 458 K HA -0.057 4.258 4.320 -0.007 0.000 0.205 458 K C 1.726 178.284 176.600 -0.069 0.000 1.050 458 K CA 1.760 58.007 56.287 -0.068 0.000 0.938 458 K CB 0.077 32.534 32.500 -0.071 0.000 0.718 458 K HN 0.468 nan 8.250 nan 0.000 0.442 459 T N -3.000 111.498 114.554 -0.093 0.000 2.975 459 T HA 0.134 4.479 4.350 -0.007 0.000 0.257 459 T C 0.637 175.286 174.700 -0.085 0.000 1.003 459 T CA -0.198 61.848 62.100 -0.090 0.000 0.932 459 T CB 0.424 69.226 68.868 -0.110 0.000 1.087 459 T HN -0.138 nan 8.240 nan 0.000 0.512 460 E N 2.491 122.637 120.200 -0.091 0.000 3.351 460 E HA 0.260 4.606 4.350 -0.007 0.000 0.220 460 E C 1.299 177.880 176.600 -0.031 0.000 1.150 460 E CA -0.121 56.244 56.400 -0.059 0.000 1.359 460 E CB -0.036 29.617 29.700 -0.077 0.000 1.365 460 E HN 0.506 nan 8.360 nan 0.000 0.434 461 T N -2.045 112.493 114.554 -0.027 0.000 3.025 461 T HA -0.208 4.137 4.350 -0.007 0.000 0.270 461 T C 1.348 176.046 174.700 -0.004 0.000 1.126 461 T CA 1.181 63.270 62.100 -0.017 0.000 1.105 461 T CB -0.119 68.738 68.868 -0.018 0.000 0.884 461 T HN 0.286 nan 8.240 nan 0.000 0.522 462 D N 0.555 120.955 120.400 0.001 0.000 2.269 462 D HA 0.010 4.646 4.640 -0.007 0.000 0.208 462 D C 0.800 177.112 176.300 0.019 0.000 0.963 462 D CA 0.412 54.416 54.000 0.008 0.000 0.864 462 D CB -0.362 40.442 40.800 0.007 0.000 0.936 462 D HN 0.400 nan 8.370 nan 0.000 0.505 463 M N 0.153 119.770 119.600 0.028 0.000 2.471 463 M HA 0.346 4.822 4.480 -0.007 0.000 0.309 463 M C -0.179 176.156 176.300 0.060 0.000 1.186 463 M CA -0.375 54.959 55.300 0.057 0.000 1.008 463 M CB 2.080 34.734 32.600 0.089 0.000 1.551 463 M HN 0.042 nan 8.290 nan 0.000 0.477 464 S N 1.032 116.778 115.700 0.077 0.000 2.550 464 S HA 0.668 5.134 4.470 -0.007 0.000 0.270 464 S C -1.003 173.646 174.600 0.082 0.000 1.145 464 S CA -1.184 57.058 58.200 0.069 0.000 0.852 464 S CB 0.791 64.011 63.200 0.034 0.000 1.119 464 S HN 0.616 nan 8.310 nan 0.000 0.465 465 L N 2.841 124.115 121.223 0.086 0.000 2.436 465 L HA 0.358 4.694 4.340 -0.007 0.000 0.265 465 L C 1.268 178.170 176.870 0.053 0.000 1.168 465 L CA -0.850 54.038 54.840 0.079 0.000 0.815 465 L CB 0.259 42.394 42.059 0.127 0.000 1.109 465 L HN 0.807 nan 8.230 nan 0.000 0.462 466 H N 3.199 122.220 119.070 -0.082 0.000 3.115 466 H HA -0.058 4.494 4.556 -0.008 0.000 0.324 466 H C -1.849 173.468 175.328 -0.019 0.000 1.007 466 H CA -0.809 55.185 56.048 -0.090 0.000 1.385 466 H CB 1.209 30.875 29.762 -0.160 0.000 1.351 466 H HN 0.332 nan 8.280 nan 0.000 0.592 467 P HA -0.199 nan 4.420 nan 0.000 0.216 467 P C 1.804 179.202 177.300 0.163 0.000 1.150 467 P CA 0.878 63.989 63.100 0.017 0.000 0.843 467 P CB 0.153 31.797 31.700 -0.092 0.000 0.787 468 L N -1.040 120.415 121.223 0.386 0.000 2.046 468 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 468 L C 2.130 179.052 176.870 0.087 0.000 1.077 468 L CA 1.775 56.725 54.840 0.183 0.000 0.747 468 L CB -1.257 40.857 42.059 0.093 0.000 0.896 468 L HN -0.112 nan 8.230 nan 0.000 0.432 469 L N -1.287 120.014 121.223 0.131 0.000 2.093 469 L HA -0.189 4.146 4.340 -0.007 0.000 0.208 469 L C 2.599 179.577 176.870 0.180 0.000 1.085 469 L CA 1.085 55.992 54.840 0.112 0.000 0.755 469 L CB -0.681 41.492 42.059 0.190 0.000 0.904 469 L HN 0.366 nan 8.230 nan 0.000 0.435 470 Q N 0.037 119.941 119.800 0.174 0.000 2.096 470 Q HA -0.290 4.046 4.340 -0.007 0.000 0.204 470 Q C 2.140 178.202 176.000 0.104 0.000 0.982 470 Q CA 1.908 57.802 55.803 0.151 0.000 0.850 470 Q CB -0.142 28.652 28.738 0.095 0.000 0.901 470 Q HN 0.494 nan 8.270 nan 0.000 0.422 471 E N 0.589 120.824 120.200 0.059 0.000 2.058 471 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 471 E C 1.930 178.516 176.600 -0.024 0.000 0.997 471 E CA 1.025 57.437 56.400 0.019 0.000 0.801 471 E CB -0.051 29.657 29.700 0.013 0.000 0.746 471 E HN 0.309 nan 8.360 nan 0.000 0.450 472 I N -0.194 120.330 120.570 -0.076 0.000 2.179 472 I HA -0.294 3.872 4.170 -0.007 0.000 0.242 472 I C 1.921 177.917 176.117 -0.201 0.000 1.088 472 I CA 1.330 62.515 61.300 -0.192 0.000 1.357 472 I CB -0.270 37.556 38.000 -0.290 0.000 1.051 472 I HN 0.211 nan 8.210 nan 0.000 0.409 473 Y N 0.520 120.816 120.300 -0.007 0.000 2.457 473 Y HA -0.047 4.499 4.550 -0.008 0.000 0.292 473 Y C 1.424 177.307 175.900 -0.028 0.000 1.125 473 Y CA -0.023 58.063 58.100 -0.024 0.000 1.254 473 Y CB -0.011 38.450 38.460 0.001 0.000 1.012 473 Y HN -0.008 nan 8.280 nan 0.000 0.555 474 K N 1.717 122.183 120.400 0.111 0.000 2.472 474 K HA -0.111 4.205 4.320 -0.007 0.000 0.280 474 K C -0.107 176.512 176.600 0.033 0.000 1.028 474 K CA 0.570 56.896 56.287 0.065 0.000 1.045 474 K CB 0.013 32.539 32.500 0.043 0.000 0.902 474 K HN 0.224 nan 8.250 nan 0.000 0.478 475 D N 1.758 122.187 120.400 0.049 0.000 2.983 475 D HA -0.238 4.398 4.640 -0.007 0.000 0.225 475 D C -0.443 175.883 176.300 0.043 0.000 1.174 475 D CA 0.696 54.727 54.000 0.051 0.000 0.831 475 D CB -0.981 39.844 40.800 0.042 0.000 1.104 475 D HN 0.350 nan 8.370 nan 0.000 0.421 476 L N 0.922 122.157 121.223 0.020 0.000 2.433 476 L HA 0.168 4.504 4.340 -0.007 0.000 0.275 476 L C 0.106 177.111 176.870 0.225 0.000 1.128 476 L CA 0.244 55.041 54.840 -0.073 0.000 0.875 476 L CB -0.342 41.683 42.059 -0.057 0.000 1.171 476 L HN 0.109 nan 8.230 nan 0.000 0.463 477 Y N 0.000 120.488 120.300 0.313 0.000 2.660 477 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 477 Y CA 0.000 58.253 58.100 0.256 0.000 1.940 477 Y CB 0.000 38.584 38.460 0.208 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758