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 3ips_1_A DATA FIRST_RESID 205 DATA SEQUENCE QLSPEQLGMI EKLVAAQQXX XXXXXXXXXX VTPWPXXXXX XSREARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS IHHPHDRLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD VH 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 205 Q HA 0.000 nan 4.340 nan 0.000 0.214 205 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 205 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 205 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 206 L N 3.470 124.664 121.223 -0.048 0.000 2.534 206 L HA 0.408 4.751 4.340 0.004 0.000 0.271 206 L C -0.225 176.634 176.870 -0.019 0.000 1.178 206 L CA 1.131 55.959 54.840 -0.021 0.000 0.907 206 L CB 0.575 42.636 42.059 0.005 0.000 1.164 206 L HN 0.777 nan 8.230 nan 0.000 0.482 207 S N 4.972 120.660 115.700 -0.019 0.000 2.632 207 S HA 0.467 4.940 4.470 0.004 0.000 0.267 207 S C -1.780 172.815 174.600 -0.009 0.000 1.276 207 S CA -1.014 57.175 58.200 -0.019 0.000 0.998 207 S CB 0.786 63.971 63.200 -0.026 0.000 0.953 207 S HN 0.572 nan 8.310 nan 0.000 0.547 208 P HA -0.083 nan 4.420 nan 0.000 0.217 208 P C 0.887 178.185 177.300 -0.004 0.000 1.148 208 P CA 1.268 64.365 63.100 -0.004 0.000 0.828 208 P CB 0.015 31.711 31.700 -0.007 0.000 0.783 209 E N -0.755 119.437 120.200 -0.014 0.000 2.107 209 E HA -0.136 4.216 4.350 0.004 0.000 0.191 209 E C 2.156 178.742 176.600 -0.023 0.000 0.982 209 E CA 0.985 57.372 56.400 -0.021 0.000 0.809 209 E CB -0.617 29.063 29.700 -0.033 0.000 0.756 209 E HN 0.364 nan 8.360 nan 0.000 0.459 210 Q N -0.060 119.728 119.800 -0.020 0.000 2.119 210 Q HA -0.112 4.230 4.340 0.004 0.000 0.201 210 Q C 2.101 178.115 176.000 0.023 0.000 0.972 210 Q CA 0.743 56.540 55.803 -0.010 0.000 0.847 210 Q CB -0.091 28.646 28.738 -0.001 0.000 0.903 210 Q HN 0.182 nan 8.270 nan 0.000 0.433 211 L N 0.434 121.674 121.223 0.029 0.000 1.989 211 L HA -0.113 4.229 4.340 0.004 0.000 0.211 211 L C 2.194 179.089 176.870 0.041 0.000 1.071 211 L CA 2.292 57.161 54.840 0.048 0.000 0.749 211 L CB -1.036 41.044 42.059 0.035 0.000 0.890 211 L HN 0.220 nan 8.230 nan 0.000 0.431 212 G N -1.012 107.803 108.800 0.025 0.000 2.440 212 G HA2 -0.327 3.635 3.960 0.004 0.000 0.218 212 G HA3 -0.327 3.635 3.960 0.004 0.000 0.218 212 G C 1.623 176.540 174.900 0.028 0.000 1.154 212 G CA 0.976 46.090 45.100 0.023 0.000 0.767 212 G HN 0.418 nan 8.290 nan 0.000 0.552 213 M N 0.183 119.794 119.600 0.020 0.000 2.117 213 M HA 0.000 4.482 4.480 0.004 0.000 0.262 213 M C 2.520 178.860 176.300 0.067 0.000 1.065 213 M CA 1.410 56.729 55.300 0.031 0.000 1.114 213 M CB -0.324 32.267 32.600 -0.016 0.000 1.361 213 M HN 0.269 nan 8.290 nan 0.000 0.408 214 I N 0.297 120.902 120.570 0.059 0.000 2.286 214 I HA -0.287 3.886 4.170 0.004 0.000 0.248 214 I C 2.004 178.153 176.117 0.054 0.000 1.115 214 I CA 1.339 62.672 61.300 0.055 0.000 1.392 214 I CB -0.324 37.694 38.000 0.031 0.000 1.065 214 I HN 0.370 nan 8.210 nan 0.000 0.418 215 E N 0.463 120.697 120.200 0.057 0.000 2.216 215 E HA -0.197 4.156 4.350 0.004 0.000 0.192 215 E C 2.046 178.683 176.600 0.062 0.000 0.988 215 E CA 0.659 57.093 56.400 0.056 0.000 0.834 215 E CB 0.072 29.802 29.700 0.049 0.000 0.772 215 E HN 0.313 nan 8.360 nan 0.000 0.479 216 K N 0.502 120.939 120.400 0.062 0.000 2.026 216 K HA -0.165 4.157 4.320 0.004 0.000 0.208 216 K C 1.886 178.537 176.600 0.086 0.000 1.048 216 K CA 0.901 57.224 56.287 0.060 0.000 0.929 216 K CB -0.003 32.526 32.500 0.049 0.000 0.713 216 K HN -0.033 nan 8.250 nan 0.000 0.439 217 L N -0.031 121.263 121.223 0.118 0.000 2.017 217 L HA -0.176 4.166 4.340 0.004 0.000 0.208 217 L C 2.134 179.171 176.870 0.279 0.000 1.073 217 L CA 1.322 56.293 54.840 0.218 0.000 0.745 217 L CB -0.656 41.552 42.059 0.250 0.000 0.894 217 L HN 0.002 nan 8.230 nan 0.000 0.432 218 V N -0.364 119.641 119.914 0.151 0.000 2.255 218 V HA -0.329 3.793 4.120 0.004 0.000 0.247 218 V C 2.704 178.854 176.094 0.092 0.000 1.051 218 V CA 1.756 64.114 62.300 0.097 0.000 1.018 218 V CB -1.300 30.554 31.823 0.053 0.000 0.641 218 V HN 0.509 nan 8.190 nan 0.000 0.445 219 A N 0.015 122.886 122.820 0.085 0.000 1.908 219 A HA -0.179 4.144 4.320 0.004 0.000 0.218 219 A C 2.443 180.084 177.584 0.094 0.000 1.181 219 A CA 2.329 54.409 52.037 0.071 0.000 0.627 219 A CB -0.883 18.151 19.000 0.057 0.000 0.818 219 A HN 0.614 nan 8.150 nan 0.000 0.445 220 A N -1.001 121.907 122.820 0.146 0.000 1.883 220 A HA -0.260 4.062 4.320 0.004 0.000 0.217 220 A C 2.173 179.905 177.584 0.247 0.000 1.186 220 A CA 2.149 54.308 52.037 0.204 0.000 0.624 220 A CB -0.549 18.591 19.000 0.233 0.000 0.822 220 A HN 0.600 nan 8.150 nan 0.000 0.444 221 Q N -0.361 119.567 119.800 0.214 0.000 2.187 221 Q HA -0.044 4.299 4.340 0.004 0.000 0.199 221 Q C 1.152 177.135 176.000 -0.028 0.000 0.957 221 Q CA 0.650 56.441 55.803 -0.020 0.000 0.857 221 Q CB -0.045 28.551 28.738 -0.236 0.000 0.929 221 Q HN 0.797 nan 8.270 nan 0.000 0.453 236 T N 6.870 121.540 114.554 0.195 0.000 2.778 236 T HA 0.177 4.530 4.350 0.004 0.000 0.282 236 T C -2.027 172.847 174.700 0.289 0.000 0.983 236 T CA 0.191 62.412 62.100 0.201 0.000 1.193 236 T CB 0.373 69.346 68.868 0.176 0.000 0.938 236 T HN 0.485 nan 8.240 nan 0.000 0.523 237 P HA 0.135 nan 4.420 nan 0.000 0.277 237 P C -0.557 176.727 177.300 -0.026 0.000 1.276 237 P CA -0.863 62.275 63.100 0.063 0.000 0.788 237 P CB 0.608 32.340 31.700 0.053 0.000 1.114 238 W N 2.704 123.827 121.300 -0.294 0.000 2.308 238 W HA 0.230 4.890 4.660 0.001 0.000 0.311 238 W C -1.906 174.505 176.519 -0.179 0.000 1.088 238 W CA -1.578 55.614 57.345 -0.255 0.000 1.309 238 W CB 0.072 29.377 29.460 -0.259 0.000 1.229 238 W HN 0.398 nan 8.180 nan 0.000 0.427 247 R N 0.437 120.917 120.500 -0.034 0.000 2.148 247 R HA -0.010 4.333 4.340 0.004 0.000 0.223 247 R C 2.067 178.346 176.300 -0.034 0.000 1.088 247 R CA 1.597 57.676 56.100 -0.034 0.000 0.985 247 R CB -0.241 30.042 30.300 -0.030 0.000 0.880 247 R HN 0.873 nan 8.270 nan 0.000 0.451 248 E N 0.184 120.363 120.200 -0.034 0.000 2.112 248 E HA -0.109 4.243 4.350 0.004 0.000 0.190 248 E C 1.799 178.367 176.600 -0.053 0.000 0.979 248 E CA 0.925 57.305 56.400 -0.033 0.000 0.814 248 E CB 0.003 29.685 29.700 -0.029 0.000 0.762 248 E HN 0.295 nan 8.360 nan 0.000 0.460 249 A N 1.705 124.480 122.820 -0.076 0.000 1.884 249 A HA -0.270 4.053 4.320 0.004 0.000 0.219 249 A C 2.234 179.737 177.584 -0.135 0.000 1.197 249 A CA 1.875 53.837 52.037 -0.126 0.000 0.637 249 A CB -0.688 18.239 19.000 -0.121 0.000 0.827 249 A HN 0.223 nan 8.150 nan 0.000 0.450 250 R N -0.889 119.563 120.500 -0.081 0.000 2.103 250 R HA -0.205 4.137 4.340 0.004 0.000 0.242 250 R C 2.457 178.761 176.300 0.006 0.000 1.142 250 R CA 2.024 58.097 56.100 -0.046 0.000 0.960 250 R CB -0.360 29.917 30.300 -0.038 0.000 0.858 250 R HN 0.740 nan 8.270 nan 0.000 0.439 251 Q N -0.411 119.396 119.800 0.011 0.000 2.230 251 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 251 Q C 1.640 177.720 176.000 0.134 0.000 0.963 251 Q CA 0.806 56.660 55.803 0.084 0.000 0.866 251 Q CB 0.292 29.059 28.738 0.048 0.000 0.931 251 Q HN 0.211 nan 8.270 nan 0.000 0.452 252 Q N -0.385 119.440 119.800 0.042 0.000 2.360 252 Q HA 0.090 4.433 4.340 0.004 0.000 0.202 252 Q C 1.175 177.197 176.000 0.038 0.000 0.915 252 Q CA 0.407 56.235 55.803 0.040 0.000 0.943 252 Q CB 0.520 29.245 28.738 -0.022 0.000 1.064 252 Q HN 0.315 nan 8.270 nan 0.000 0.511 253 R N -0.977 119.521 120.500 -0.004 0.000 2.087 253 R HA 0.077 4.419 4.340 0.004 0.000 0.216 253 R C 1.866 178.410 176.300 0.407 0.000 1.114 253 R CA 0.340 56.444 56.100 0.008 0.000 1.002 253 R CB -0.190 29.900 30.300 -0.350 0.000 0.903 253 R HN 0.083 nan 8.270 nan 0.000 0.445 254 F N 2.003 122.049 119.950 0.160 0.000 2.065 254 F HA -0.238 4.291 4.527 0.004 0.000 0.298 254 F C 2.199 178.131 175.800 0.219 0.000 1.112 254 F CA 1.710 59.822 58.000 0.188 0.000 1.212 254 F CB -0.459 38.605 39.000 0.107 0.000 0.975 254 F HN 0.022 nan 8.300 nan 0.000 0.476 255 A N -0.895 122.050 122.820 0.209 0.000 1.908 255 A HA -0.293 4.029 4.320 0.004 0.000 0.218 255 A C 2.068 179.717 177.584 0.108 0.000 1.181 255 A CA 2.024 54.111 52.037 0.085 0.000 0.627 255 A CB -1.434 17.649 19.000 0.138 0.000 0.818 255 A HN 0.687 nan 8.150 nan 0.000 0.445 256 H N -2.076 117.095 119.070 0.168 0.000 2.387 256 H HA -0.106 4.453 4.556 0.005 0.000 0.299 256 H C 1.621 177.067 175.328 0.196 0.000 1.090 256 H CA 1.998 58.188 56.048 0.237 0.000 1.332 256 H CB -0.296 29.749 29.762 0.472 0.000 1.386 256 H HN 0.398 nan 8.280 nan 0.000 0.516 257 F N 0.712 120.645 119.950 -0.029 0.000 2.128 257 F HA -0.113 4.415 4.527 0.003 0.000 0.295 257 F C 2.815 178.412 175.800 -0.338 0.000 1.100 257 F CA 1.899 59.754 58.000 -0.242 0.000 1.260 257 F CB -0.873 38.068 39.000 -0.099 0.000 1.009 257 F HN 0.382 nan 8.300 nan 0.000 0.476 258 T N -2.824 111.599 114.554 -0.219 0.000 2.915 258 T HA -0.162 4.190 4.350 0.004 0.000 0.269 258 T C 1.724 176.282 174.700 -0.238 0.000 1.071 258 T CA 1.513 63.444 62.100 -0.281 0.000 1.132 258 T CB -0.469 68.125 68.868 -0.456 0.000 0.878 258 T HN 0.301 nan 8.240 nan 0.000 0.479 259 E N 0.618 120.685 120.200 -0.222 0.000 2.216 259 E HA 0.156 4.508 4.350 0.004 0.000 0.192 259 E C 2.056 178.493 176.600 -0.270 0.000 0.988 259 E CA 0.354 56.637 56.400 -0.194 0.000 0.834 259 E CB -0.240 29.392 29.700 -0.112 0.000 0.772 259 E HN 0.456 nan 8.360 nan 0.000 0.479 260 L N 0.324 121.292 121.223 -0.425 0.000 2.083 260 L HA -0.182 4.161 4.340 0.004 0.000 0.209 260 L C 2.470 179.075 176.870 -0.441 0.000 1.083 260 L CA 1.002 55.529 54.840 -0.522 0.000 0.752 260 L CB -0.343 41.191 42.059 -0.876 0.000 0.899 260 L HN 0.177 nan 8.230 nan 0.000 0.433 261 A N 0.257 122.839 122.820 -0.397 0.000 1.877 261 A HA -0.194 4.129 4.320 0.004 0.000 0.216 261 A C 2.173 179.621 177.584 -0.228 0.000 1.186 261 A CA 1.471 53.352 52.037 -0.260 0.000 0.620 261 A CB -0.684 18.254 19.000 -0.104 0.000 0.822 261 A HN 0.326 nan 8.150 nan 0.000 0.443 262 I N -0.202 120.235 120.570 -0.222 0.000 2.248 262 I HA -0.267 3.906 4.170 0.004 0.000 0.248 262 I C 2.278 178.293 176.117 -0.170 0.000 1.107 262 I CA 1.265 62.449 61.300 -0.194 0.000 1.373 262 I CB -0.173 37.731 38.000 -0.159 0.000 1.055 262 I HN 0.180 nan 8.210 nan 0.000 0.418 263 V N -0.816 118.992 119.914 -0.177 0.000 2.379 263 V HA -0.260 3.862 4.120 0.004 0.000 0.245 263 V C 2.485 178.491 176.094 -0.147 0.000 1.044 263 V CA 2.026 64.237 62.300 -0.148 0.000 1.036 263 V CB -0.514 31.220 31.823 -0.149 0.000 0.664 263 V HN 0.426 nan 8.190 nan 0.000 0.453 264 S N -0.004 115.589 115.700 -0.178 0.000 2.356 264 S HA -0.171 4.302 4.470 0.004 0.000 0.223 264 S C 1.987 176.508 174.600 -0.132 0.000 1.032 264 S CA 1.852 59.959 58.200 -0.156 0.000 1.005 264 S CB -0.212 62.885 63.200 -0.172 0.000 0.867 264 S HN 0.360 nan 8.310 nan 0.000 0.449 265 V N 1.787 121.611 119.914 -0.150 0.000 2.490 265 V HA -0.191 3.931 4.120 0.004 0.000 0.250 265 V C 2.464 178.486 176.094 -0.119 0.000 1.061 265 V CA 1.874 64.084 62.300 -0.149 0.000 1.064 265 V CB -0.885 30.808 31.823 -0.218 0.000 0.670 265 V HN 0.540 nan 8.190 nan 0.000 0.461 266 Q N -0.328 119.406 119.800 -0.111 0.000 2.167 266 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 266 Q C 2.268 178.229 176.000 -0.065 0.000 0.970 266 Q CA 1.434 57.188 55.803 -0.082 0.000 0.855 266 Q CB -0.108 28.585 28.738 -0.076 0.000 0.911 266 Q HN 0.704 nan 8.270 nan 0.000 0.438 267 E N 0.521 120.677 120.200 -0.074 0.000 2.072 267 E HA -0.129 4.223 4.350 0.004 0.000 0.190 267 E C 1.950 178.530 176.600 -0.034 0.000 0.982 267 E CA 0.694 57.059 56.400 -0.057 0.000 0.803 267 E CB 0.029 29.678 29.700 -0.084 0.000 0.755 267 E HN 0.311 nan 8.360 nan 0.000 0.453 268 I N 0.701 121.237 120.570 -0.058 0.000 2.142 268 I HA -0.277 3.895 4.170 0.004 0.000 0.240 268 I C 2.361 178.445 176.117 -0.056 0.000 1.078 268 I CA 0.849 62.124 61.300 -0.041 0.000 1.343 268 I CB -0.293 37.664 38.000 -0.072 0.000 1.046 268 I HN -0.022 nan 8.210 nan 0.000 0.405 269 V N 0.727 120.595 119.914 -0.078 0.000 2.324 269 V HA -0.338 3.784 4.120 0.004 0.000 0.250 269 V C 2.050 178.096 176.094 -0.080 0.000 1.060 269 V CA 2.097 64.345 62.300 -0.087 0.000 1.042 269 V CB -0.702 31.090 31.823 -0.051 0.000 0.650 269 V HN 0.430 nan 8.190 nan 0.000 0.450 270 D N -0.938 119.442 120.400 -0.034 0.000 2.123 270 D HA -0.114 4.528 4.640 0.004 0.000 0.200 270 D C 1.860 178.160 176.300 -0.001 0.000 0.976 270 D CA 1.024 55.017 54.000 -0.011 0.000 0.831 270 D CB -0.244 40.562 40.800 0.010 0.000 0.974 270 D HN 0.445 nan 8.370 nan 0.000 0.469 271 F N 1.996 121.865 119.950 -0.137 0.000 2.102 271 F HA -0.138 4.391 4.527 0.005 0.000 0.298 271 F C 2.185 177.853 175.800 -0.220 0.000 1.105 271 F CA 1.586 59.500 58.000 -0.144 0.000 1.239 271 F CB -0.492 38.422 39.000 -0.144 0.000 0.991 271 F HN -0.064 nan 8.300 nan 0.000 0.474 272 A N 0.249 122.819 122.820 -0.417 0.000 1.948 272 A HA -0.269 4.053 4.320 0.004 0.000 0.220 272 A C 2.192 179.303 177.584 -0.787 0.000 1.177 272 A CA 2.095 53.604 52.037 -0.880 0.000 0.636 272 A CB -0.809 17.515 19.000 -1.126 0.000 0.815 272 A HN 0.509 nan 8.150 nan 0.000 0.449 273 K N -0.514 119.674 120.400 -0.353 0.000 2.362 273 K HA -0.088 4.234 4.320 0.004 0.000 0.200 273 K C 1.637 178.222 176.600 -0.026 0.000 1.046 273 K CA 1.268 57.538 56.287 -0.028 0.000 0.952 273 K CB -0.038 32.474 32.500 0.021 0.000 0.753 273 K HN 0.672 nan 8.250 nan 0.000 0.466 274 Q N 0.124 119.831 119.800 -0.156 0.000 2.282 274 Q HA 0.161 4.504 4.340 0.004 0.000 0.206 274 Q C -0.281 175.640 176.000 -0.131 0.000 0.878 274 Q CA -0.105 55.629 55.803 -0.116 0.000 0.944 274 Q CB 0.488 29.156 28.738 -0.117 0.000 1.100 274 Q HN 0.224 nan 8.270 nan 0.000 0.509 275 L N 3.347 124.463 121.223 -0.179 0.000 2.315 275 L HA 0.243 4.586 4.340 0.004 0.000 0.283 275 L C -2.151 174.853 176.870 0.224 0.000 1.089 275 L CA -2.001 52.829 54.840 -0.018 0.000 0.833 275 L CB 0.276 42.282 42.059 -0.089 0.000 1.170 275 L HN -0.205 nan 8.230 nan 0.000 0.442 276 P HA -0.066 nan 4.420 nan 0.000 0.261 276 P C 0.843 178.282 177.300 0.232 0.000 1.165 276 P CA 1.060 64.265 63.100 0.176 0.000 0.759 276 P CB 0.609 32.362 31.700 0.088 0.000 0.772 277 G N 2.280 111.177 108.800 0.160 0.000 2.241 277 G HA2 -0.372 3.590 3.960 0.004 0.000 0.244 277 G HA3 -0.372 3.590 3.960 0.004 0.000 0.244 277 G C 0.798 175.835 174.900 0.228 0.000 0.998 277 G CA 0.219 45.391 45.100 0.120 0.000 0.621 277 G HN 0.501 nan 8.290 nan 0.000 0.519 278 F N 1.273 121.370 119.950 0.244 0.000 2.098 278 F HA 0.321 4.851 4.527 0.005 0.000 0.294 278 F C 2.465 178.336 175.800 0.117 0.000 1.107 278 F CA 2.083 60.238 58.000 0.258 0.000 1.234 278 F CB -0.293 38.786 39.000 0.132 0.000 1.002 278 F HN 0.148 nan 8.300 nan 0.000 0.472 279 L N -0.095 121.203 121.223 0.126 0.000 2.376 279 L HA -0.141 4.201 4.340 0.004 0.000 0.219 279 L C 1.918 178.759 176.870 -0.047 0.000 1.133 279 L CA 0.540 55.383 54.840 0.005 0.000 0.816 279 L CB -0.553 41.563 42.059 0.096 0.000 0.933 279 L HN 0.179 nan 8.230 nan 0.000 0.449 280 Q N -0.201 119.587 119.800 -0.020 0.000 2.436 280 Q HA 0.057 4.400 4.340 0.004 0.000 0.209 280 Q C 0.428 176.388 176.000 -0.067 0.000 0.965 280 Q CA 0.571 56.355 55.803 -0.031 0.000 0.910 280 Q CB -0.108 28.624 28.738 -0.010 0.000 0.980 280 Q HN 0.426 nan 8.270 nan 0.000 0.491 281 L N 0.850 121.999 121.223 -0.124 0.000 2.453 281 L HA 0.141 4.484 4.340 0.004 0.000 0.261 281 L C 0.522 177.307 176.870 -0.142 0.000 1.179 281 L CA -0.665 54.093 54.840 -0.138 0.000 0.813 281 L CB 0.554 42.489 42.059 -0.206 0.000 1.110 281 L HN 0.104 nan 8.230 nan 0.000 0.466 282 S N 0.787 116.427 115.700 -0.100 0.000 2.558 282 S HA -0.025 4.448 4.470 0.004 0.000 0.288 282 S C 0.960 175.491 174.600 -0.115 0.000 1.318 282 S CA -0.515 57.635 58.200 -0.084 0.000 1.056 282 S CB 0.906 64.073 63.200 -0.054 0.000 0.853 282 S HN 0.646 nan 8.310 nan 0.000 0.505 283 R N 1.565 122.011 120.500 -0.091 0.000 2.154 283 R HA -0.185 4.158 4.340 0.004 0.000 0.248 283 R C 2.078 178.339 176.300 -0.066 0.000 1.155 283 R CA 2.200 58.251 56.100 -0.082 0.000 0.979 283 R CB -0.822 29.451 30.300 -0.045 0.000 0.869 283 R HN 0.917 nan 8.270 nan 0.000 0.452 284 E N -0.039 120.131 120.200 -0.051 0.000 2.072 284 E HA -0.154 4.198 4.350 0.004 0.000 0.191 284 E C 1.249 177.828 176.600 -0.035 0.000 0.985 284 E CA 1.827 58.208 56.400 -0.032 0.000 0.801 284 E CB -0.243 29.444 29.700 -0.022 0.000 0.750 284 E HN 0.335 nan 8.360 nan 0.000 0.452 285 D N -0.120 120.246 120.400 -0.057 0.000 2.144 285 D HA -0.112 4.530 4.640 0.004 0.000 0.200 285 D C 1.892 178.141 176.300 -0.086 0.000 0.978 285 D CA 0.813 54.780 54.000 -0.055 0.000 0.833 285 D CB -0.118 40.644 40.800 -0.063 0.000 0.961 285 D HN 0.339 nan 8.370 nan 0.000 0.470 286 Q N 0.025 119.712 119.800 -0.187 0.000 2.020 286 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 286 Q C 2.427 178.457 176.000 0.049 0.000 0.982 286 Q CA 0.953 56.610 55.803 -0.244 0.000 0.838 286 Q CB -0.063 28.448 28.738 -0.379 0.000 0.899 286 Q HN 0.331 nan 8.270 nan 0.000 0.423 287 I N 0.796 121.378 120.570 0.019 0.000 2.226 287 I HA -0.294 3.879 4.170 0.004 0.000 0.245 287 I C 2.479 178.619 176.117 0.040 0.000 1.100 287 I CA 0.959 62.282 61.300 0.039 0.000 1.374 287 I CB -0.483 37.526 38.000 0.015 0.000 1.057 287 I HN 0.177 nan 8.210 nan 0.000 0.413 288 A N 0.976 123.812 122.820 0.026 0.000 1.892 288 A HA -0.209 4.114 4.320 0.004 0.000 0.218 288 A C 2.319 179.931 177.584 0.047 0.000 1.188 288 A CA 1.738 53.795 52.037 0.032 0.000 0.631 288 A CB -0.904 18.109 19.000 0.023 0.000 0.822 288 A HN 0.410 nan 8.150 nan 0.000 0.447 289 L N -1.115 120.146 121.223 0.063 0.000 2.044 289 L HA -0.096 4.246 4.340 0.004 0.000 0.205 289 L C 2.577 179.483 176.870 0.060 0.000 1.075 289 L CA 0.963 55.847 54.840 0.073 0.000 0.747 289 L CB -0.560 41.570 42.059 0.120 0.000 0.903 289 L HN 0.364 nan 8.230 nan 0.000 0.435 290 L N -0.063 121.212 121.223 0.087 0.000 2.109 290 L HA -0.186 4.156 4.340 0.004 0.000 0.207 290 L C 2.684 179.566 176.870 0.019 0.000 1.086 290 L CA 1.024 55.884 54.840 0.034 0.000 0.760 290 L CB -0.471 41.614 42.059 0.045 0.000 0.910 290 L HN 0.272 nan 8.230 nan 0.000 0.437 291 K N 0.359 120.778 120.400 0.032 0.000 2.032 291 K HA -0.209 4.113 4.320 0.004 0.000 0.209 291 K C 2.053 178.707 176.600 0.089 0.000 1.048 291 K CA 2.188 58.497 56.287 0.037 0.000 0.927 291 K CB -0.058 32.469 32.500 0.045 0.000 0.712 291 K HN 0.410 nan 8.250 nan 0.000 0.441 292 T N -1.980 112.620 114.554 0.076 0.000 3.009 292 T HA -0.028 4.324 4.350 0.004 0.000 0.258 292 T C 1.986 176.720 174.700 0.056 0.000 1.063 292 T CA 0.913 63.061 62.100 0.080 0.000 1.139 292 T CB -0.102 68.798 68.868 0.054 0.000 0.890 292 T HN 0.285 nan 8.240 nan 0.000 0.471 293 S N 1.374 117.094 115.700 0.033 0.000 2.527 293 S HA 0.419 4.892 4.470 0.004 0.000 0.222 293 S C 2.272 176.878 174.600 0.010 0.000 0.985 293 S CA 0.295 58.498 58.200 0.005 0.000 0.921 293 S CB -0.470 62.717 63.200 -0.023 0.000 0.772 293 S HN 0.631 nan 8.310 nan 0.000 0.529 294 A N 2.416 125.265 122.820 0.048 0.000 1.858 294 A HA 0.024 4.346 4.320 0.004 0.000 0.216 294 A C 2.096 179.734 177.584 0.089 0.000 1.190 294 A CA 1.513 53.586 52.037 0.059 0.000 0.617 294 A CB -0.994 18.043 19.000 0.062 0.000 0.827 294 A HN 0.522 nan 8.150 nan 0.000 0.443 295 I N 0.508 121.151 120.570 0.123 0.000 2.194 295 I HA -0.278 3.895 4.170 0.004 0.000 0.246 295 I C 2.215 178.275 176.117 -0.096 0.000 1.093 295 I CA 2.157 63.402 61.300 -0.091 0.000 1.355 295 I CB -0.434 37.229 38.000 -0.561 0.000 1.046 295 I HN 0.501 nan 8.210 nan 0.000 0.413 296 E N -0.596 119.557 120.200 -0.079 0.000 2.110 296 E HA -0.189 4.163 4.350 0.004 0.000 0.193 296 E C 2.239 178.816 176.600 -0.038 0.000 0.988 296 E CA 1.627 57.979 56.400 -0.080 0.000 0.804 296 E CB -0.178 29.488 29.700 -0.058 0.000 0.745 296 E HN 0.420 nan 8.360 nan 0.000 0.458 297 V N 0.992 120.893 119.914 -0.020 0.000 2.488 297 V HA -0.199 3.924 4.120 0.004 0.000 0.246 297 V C 2.222 178.303 176.094 -0.020 0.000 1.046 297 V CA 1.238 63.530 62.300 -0.014 0.000 1.053 297 V CB -0.302 31.500 31.823 -0.036 0.000 0.679 297 V HN 0.283 nan 8.190 nan 0.000 0.458 298 M N -0.654 118.934 119.600 -0.020 0.000 2.117 298 M HA -0.180 4.302 4.480 0.004 0.000 0.262 298 M C 2.124 178.420 176.300 -0.007 0.000 1.065 298 M CA 1.953 57.238 55.300 -0.025 0.000 1.114 298 M CB -0.325 32.276 32.600 0.001 0.000 1.361 298 M HN 0.285 nan 8.290 nan 0.000 0.408 299 L N -0.379 120.838 121.223 -0.010 0.000 2.093 299 L HA -0.217 4.126 4.340 0.004 0.000 0.208 299 L C 2.220 179.176 176.870 0.144 0.000 1.085 299 L CA 1.029 55.871 54.840 0.004 0.000 0.755 299 L CB -0.518 41.448 42.059 -0.154 0.000 0.904 299 L HN 0.298 nan 8.230 nan 0.000 0.435 300 L N -0.908 120.410 121.223 0.159 0.000 2.056 300 L HA -0.171 4.171 4.340 0.004 0.000 0.207 300 L C 2.751 179.682 176.870 0.102 0.000 1.078 300 L CA 1.048 56.061 54.840 0.289 0.000 0.749 300 L CB -0.473 41.760 42.059 0.291 0.000 0.901 300 L HN 0.232 nan 8.230 nan 0.000 0.433 301 E N -0.337 119.854 120.200 -0.015 0.000 2.031 301 E HA -0.182 4.171 4.350 0.004 0.000 0.193 301 E C 2.179 178.725 176.600 -0.090 0.000 0.994 301 E CA 1.747 58.066 56.400 -0.135 0.000 0.800 301 E CB -0.533 29.101 29.700 -0.111 0.000 0.752 301 E HN 0.387 nan 8.360 nan 0.000 0.447 302 T N 1.526 116.098 114.554 0.030 0.000 2.653 302 T HA -0.223 4.129 4.350 0.004 0.000 0.267 302 T C 2.058 176.760 174.700 0.004 0.000 1.037 302 T CA 2.387 64.542 62.100 0.092 0.000 1.159 302 T CB -0.367 68.576 68.868 0.126 0.000 0.859 302 T HN 0.328 nan 8.240 nan 0.000 0.449 303 S N 0.831 116.550 115.700 0.033 0.000 2.453 303 S HA 0.024 4.496 4.470 0.004 0.000 0.231 303 S C 1.939 176.531 174.600 -0.013 0.000 1.005 303 S CA 0.482 58.697 58.200 0.024 0.000 0.949 303 S CB -0.289 62.963 63.200 0.086 0.000 0.774 303 S HN 0.437 nan 8.310 nan 0.000 0.510 304 R N 0.920 121.269 120.500 -0.252 0.000 2.152 304 R HA 0.159 4.501 4.340 0.004 0.000 0.232 304 R C 1.946 178.135 176.300 -0.185 0.000 1.117 304 R CA 1.096 56.930 56.100 -0.443 0.000 0.981 304 R CB -0.095 29.746 30.300 -0.766 0.000 0.870 304 R HN 0.390 nan 8.270 nan 0.000 0.451 305 R N -1.016 119.407 120.500 -0.128 0.000 2.393 305 R HA 0.055 4.397 4.340 0.004 0.000 0.244 305 R C -0.546 175.705 176.300 -0.081 0.000 0.920 305 R CA -0.284 55.742 56.100 -0.123 0.000 1.076 305 R CB 0.334 30.528 30.300 -0.177 0.000 1.119 305 R HN 0.061 nan 8.270 nan 0.000 0.524 306 Y N 2.315 122.526 120.300 -0.148 0.000 2.465 306 Y HA 0.044 4.597 4.550 0.006 0.000 0.331 306 Y C -0.279 175.576 175.900 -0.075 0.000 1.102 306 Y CA -0.545 57.484 58.100 -0.118 0.000 1.358 306 Y CB 0.404 38.810 38.460 -0.090 0.000 1.213 306 Y HN 0.002 nan 8.280 nan 0.000 0.525 307 N N 9.294 127.679 118.700 -0.526 0.000 2.485 307 N HA 0.150 4.893 4.740 0.004 0.000 0.243 307 N C -2.186 172.899 175.510 -0.708 0.000 0.987 307 N CA -1.415 51.367 53.050 -0.448 0.000 0.940 307 N CB 1.454 39.764 38.487 -0.296 0.000 1.122 307 N HN 0.501 nan 8.380 nan 0.000 0.509 308 P HA -0.050 nan 4.420 nan 0.000 0.223 308 P C 1.283 178.475 177.300 -0.179 0.000 1.151 308 P CA 0.782 63.708 63.100 -0.290 0.000 0.787 308 P CB 0.425 32.123 31.700 -0.004 0.000 0.788 309 G N 0.189 108.893 108.800 -0.159 0.000 2.424 309 G HA2 -0.195 3.767 3.960 0.004 0.000 0.214 309 G HA3 -0.195 3.767 3.960 0.004 0.000 0.214 309 G C 1.808 176.638 174.900 -0.116 0.000 1.202 309 G CA 0.914 45.952 45.100 -0.104 0.000 0.793 309 G HN 0.368 nan 8.290 nan 0.000 0.534 310 S N -0.137 115.470 115.700 -0.154 0.000 2.561 310 S HA 0.031 4.504 4.470 0.004 0.000 0.225 310 S C 0.920 175.426 174.600 -0.157 0.000 0.977 310 S CA 0.831 58.948 58.200 -0.140 0.000 0.926 310 S CB -0.393 62.723 63.200 -0.140 0.000 0.769 310 S HN 0.463 nan 8.310 nan 0.000 0.533 311 E N 1.403 121.461 120.200 -0.237 0.000 2.297 311 E HA -0.155 4.198 4.350 0.004 0.000 0.228 311 E C -0.371 176.179 176.600 -0.082 0.000 1.213 311 E CA 0.641 56.921 56.400 -0.200 0.000 0.712 311 E CB -1.937 27.748 29.700 -0.025 0.000 1.202 311 E HN 0.667 nan 8.360 nan 0.000 0.376 312 S N -0.677 114.902 115.700 -0.202 0.000 2.667 312 S HA 0.820 5.292 4.470 0.004 0.000 0.292 312 S C -0.214 174.334 174.600 -0.087 0.000 1.126 312 S CA -1.019 57.158 58.200 -0.038 0.000 0.881 312 S CB 2.239 65.358 63.200 -0.135 0.000 1.132 312 S HN 0.211 nan 8.310 nan 0.000 0.492 313 I N 1.481 122.019 120.570 -0.053 0.000 2.389 313 I HA 0.341 4.514 4.170 0.004 0.000 0.288 313 I C -0.150 175.697 176.117 -0.451 0.000 0.999 313 I CA -0.405 60.723 61.300 -0.287 0.000 1.129 313 I CB 2.096 39.850 38.000 -0.411 0.000 1.288 313 I HN 0.769 nan 8.210 nan 0.000 0.444 314 T N 6.856 121.174 114.554 -0.393 0.000 2.811 314 T HA 0.484 4.836 4.350 0.004 0.000 0.309 314 T C -0.588 173.957 174.700 -0.259 0.000 1.005 314 T CA -0.232 61.719 62.100 -0.247 0.000 0.955 314 T CB -0.285 68.505 68.868 -0.130 0.000 0.970 314 T HN 0.166 nan 8.240 nan 0.000 0.496 315 F N 6.120 126.145 119.950 0.124 0.000 2.379 315 F HA 0.403 4.932 4.527 0.003 0.000 0.332 315 F C 1.150 177.005 175.800 0.091 0.000 1.096 315 F CA -1.529 56.475 58.000 0.006 0.000 1.105 315 F CB 1.306 40.187 39.000 -0.199 0.000 1.189 315 F HN 0.547 nan 8.300 nan 0.000 0.515 316 L N -0.789 120.569 121.223 0.226 0.000 5.144 316 L HA -0.348 3.994 4.340 0.004 0.000 0.440 316 L C 0.056 177.000 176.870 0.123 0.000 1.049 316 L CA 0.888 55.821 54.840 0.156 0.000 1.070 316 L CB -2.714 39.462 42.059 0.195 0.000 1.866 316 L HN 0.781 nan 8.230 nan 0.000 0.743 317 K N 0.030 120.498 120.400 0.112 0.000 3.510 317 K HA -0.200 4.123 4.320 0.004 0.000 0.275 317 K C 0.425 177.080 176.600 0.091 0.000 1.094 317 K CA 1.066 57.397 56.287 0.073 0.000 0.822 317 K CB -1.504 31.023 32.500 0.044 0.000 1.351 317 K HN 0.946 nan 8.250 nan 0.000 0.458 318 D N -0.950 119.524 120.400 0.124 0.000 2.245 318 D HA 0.067 4.710 4.640 0.004 0.000 0.083 318 D C -0.698 175.700 176.300 0.165 0.000 1.462 318 D CA -0.379 53.701 54.000 0.134 0.000 1.234 318 D CB -0.031 40.861 40.800 0.153 0.000 2.638 318 D HN 0.022 nan 8.370 nan 0.000 0.203 319 F N 2.015 121.966 119.950 0.002 0.000 2.382 319 F HA 0.656 5.185 4.527 0.003 0.000 0.331 319 F C -0.331 175.364 175.800 -0.174 0.000 1.121 319 F CA -0.456 57.449 58.000 -0.157 0.000 1.183 319 F CB 1.385 40.201 39.000 -0.306 0.000 1.207 319 F HN 0.036 nan 8.300 nan 0.000 0.555 320 S N 3.655 118.819 115.700 -0.893 0.000 2.536 320 S HA 0.622 5.094 4.470 0.004 0.000 0.298 320 S C -1.697 172.250 174.600 -1.087 0.000 1.083 320 S CA -0.460 57.352 58.200 -0.647 0.000 0.995 320 S CB 1.399 64.380 63.200 -0.364 0.000 1.058 320 S HN 0.432 nan 8.310 nan 0.000 0.488 321 Y N 1.844 121.892 120.300 -0.419 0.000 2.429 321 Y HA 0.561 5.114 4.550 0.006 0.000 0.342 321 Y C 0.359 176.325 175.900 0.109 0.000 1.004 321 Y CA -1.125 56.888 58.100 -0.145 0.000 1.075 321 Y CB 1.281 39.903 38.460 0.270 0.000 1.214 321 Y HN 0.802 nan 8.280 nan 0.000 0.455 322 N N -0.375 118.462 118.700 0.227 0.000 2.577 322 N HA 0.446 5.188 4.740 0.004 0.000 0.285 322 N C 0.325 175.808 175.510 -0.046 0.000 1.309 322 N CA -1.136 51.958 53.050 0.073 0.000 0.798 322 N CB 0.976 39.418 38.487 -0.076 0.000 1.463 322 N HN 0.434 nan 8.380 nan 0.000 0.518 323 R N -0.719 119.427 120.500 -0.589 0.000 2.204 323 R HA -0.141 4.201 4.340 0.004 0.000 0.253 323 R C 0.664 176.920 176.300 -0.073 0.000 1.172 323 R CA 1.467 57.234 56.100 -0.555 0.000 0.994 323 R CB -0.126 29.804 30.300 -0.617 0.000 0.874 323 R HN 0.639 nan 8.270 nan 0.000 0.462 324 E N -0.185 120.018 120.200 0.006 0.000 2.251 324 E HA -0.051 4.301 4.350 0.004 0.000 0.194 324 E C 1.377 178.099 176.600 0.203 0.000 0.964 324 E CA 0.331 56.788 56.400 0.096 0.000 0.868 324 E CB 0.154 29.892 29.700 0.064 0.000 0.828 324 E HN 0.294 nan 8.360 nan 0.000 0.481 325 D N 0.516 121.063 120.400 0.246 0.000 2.133 325 D HA -0.178 4.465 4.640 0.004 0.000 0.195 325 D C 1.766 178.238 176.300 0.287 0.000 0.997 325 D CA 0.946 55.141 54.000 0.324 0.000 0.840 325 D CB -0.224 40.700 40.800 0.207 0.000 0.947 325 D HN 0.130 nan 8.370 nan 0.000 0.452 326 F N 1.503 121.498 119.950 0.076 0.000 2.091 326 F HA -0.181 4.348 4.527 0.003 0.000 0.299 326 F C 2.582 178.366 175.800 -0.026 0.000 1.103 326 F CA 1.131 59.106 58.000 -0.042 0.000 1.228 326 F CB -0.717 38.406 39.000 0.205 0.000 0.984 326 F HN -0.078 nan 8.300 nan 0.000 0.477 327 A N -0.629 122.341 122.820 0.251 0.000 2.016 327 A HA -0.118 4.204 4.320 0.004 0.000 0.217 327 A C 2.120 179.792 177.584 0.146 0.000 1.162 327 A CA 1.102 53.244 52.037 0.175 0.000 0.662 327 A CB -0.484 18.601 19.000 0.141 0.000 0.812 327 A HN 0.335 nan 8.150 nan 0.000 0.450 328 K N 0.074 120.586 120.400 0.186 0.000 2.211 328 K HA 0.058 4.381 4.320 0.004 0.000 0.203 328 K C 1.761 178.473 176.600 0.187 0.000 1.050 328 K CA 0.984 57.383 56.287 0.187 0.000 0.945 328 K CB -0.203 32.460 32.500 0.271 0.000 0.732 328 K HN 0.388 nan 8.250 nan 0.000 0.451 329 A N 0.295 123.239 122.820 0.207 0.000 2.235 329 A HA 0.217 4.539 4.320 0.004 0.000 0.208 329 A C 1.395 179.085 177.584 0.177 0.000 1.172 329 A CA 0.834 52.950 52.037 0.132 0.000 0.786 329 A CB -0.356 18.383 19.000 -0.434 0.000 0.804 329 A HN 0.413 nan 8.150 nan 0.000 0.479 330 G N -2.113 106.781 108.800 0.156 0.000 2.184 330 G HA2 -0.130 3.832 3.960 0.004 0.000 0.206 330 G HA3 -0.130 3.832 3.960 0.004 0.000 0.206 330 G C -0.201 174.812 174.900 0.188 0.000 0.995 330 G CA -0.057 45.145 45.100 0.170 0.000 0.651 330 G HN 0.257 nan 8.290 nan 0.000 0.511 331 L N 1.927 123.275 121.223 0.208 0.000 2.349 331 L HA 0.468 4.810 4.340 0.004 0.000 0.275 331 L C 1.126 178.132 176.870 0.226 0.000 1.115 331 L CA -0.698 54.306 54.840 0.272 0.000 0.820 331 L CB 0.991 43.257 42.059 0.346 0.000 1.135 331 L HN 0.600 nan 8.230 nan 0.000 0.445 332 Q N 1.737 121.674 119.800 0.229 0.000 2.327 332 Q HA 0.284 4.626 4.340 0.004 0.000 0.254 332 Q C 0.906 177.023 176.000 0.194 0.000 0.952 332 Q CA -0.503 55.404 55.803 0.174 0.000 0.884 332 Q CB 1.023 29.845 28.738 0.140 0.000 1.224 332 Q HN 0.500 nan 8.270 nan 0.000 0.422 333 V N -0.506 119.491 119.914 0.138 0.000 2.688 333 V HA -0.248 3.875 4.120 0.004 0.000 0.256 333 V C 1.186 177.360 176.094 0.133 0.000 1.084 333 V CA 1.752 64.123 62.300 0.119 0.000 1.103 333 V CB -0.808 31.058 31.823 0.072 0.000 0.688 333 V HN 0.799 nan 8.190 nan 0.000 0.480 334 E N 0.051 120.338 120.200 0.144 0.000 2.333 334 E HA -0.062 4.290 4.350 0.004 0.000 0.198 334 E C 1.604 178.346 176.600 0.236 0.000 1.007 334 E CA 1.420 57.908 56.400 0.146 0.000 0.845 334 E CB -0.278 29.488 29.700 0.110 0.000 0.766 334 E HN 0.763 nan 8.360 nan 0.000 0.507 335 F N -0.502 119.499 119.950 0.086 0.000 2.553 335 F HA 0.278 4.807 4.527 0.005 0.000 0.282 335 F C 1.471 177.363 175.800 0.153 0.000 1.089 335 F CA -0.081 57.980 58.000 0.102 0.000 1.411 335 F CB -0.039 39.022 39.000 0.102 0.000 1.125 335 F HN -0.100 nan 8.300 nan 0.000 0.610 336 I N 0.624 121.266 120.570 0.120 0.000 2.286 336 I HA -0.306 3.866 4.170 0.004 0.000 0.248 336 I C 1.971 178.162 176.117 0.123 0.000 1.115 336 I CA 1.071 62.411 61.300 0.067 0.000 1.392 336 I CB -0.566 37.520 38.000 0.142 0.000 1.065 336 I HN 0.119 nan 8.210 nan 0.000 0.418 337 N N 0.925 119.687 118.700 0.103 0.000 2.058 337 N HA -0.123 4.620 4.740 0.004 0.000 0.191 337 N C -0.649 174.929 175.510 0.114 0.000 1.037 337 N CA 1.546 54.648 53.050 0.088 0.000 0.848 337 N CB -1.778 36.743 38.487 0.058 0.000 1.021 337 N HN 0.179 nan 8.380 nan 0.000 0.422 338 P HA -0.105 nan 4.420 nan 0.000 0.216 338 P C 1.576 178.931 177.300 0.092 0.000 1.154 338 P CA 0.940 64.111 63.100 0.118 0.000 0.865 338 P CB 0.017 31.809 31.700 0.155 0.000 0.789 339 I N -2.230 118.339 120.570 -0.001 0.000 2.091 339 I HA -0.296 3.877 4.170 0.004 0.000 0.239 339 I C 2.102 178.139 176.117 -0.134 0.000 1.061 339 I CA 1.773 62.998 61.300 -0.126 0.000 1.317 339 I CB -0.690 37.107 38.000 -0.339 0.000 1.031 339 I HN -0.123 nan 8.210 nan 0.000 0.401 340 F N 0.711 120.568 119.950 -0.154 0.000 2.259 340 F HA -0.142 4.387 4.527 0.003 0.000 0.298 340 F C 2.488 178.160 175.800 -0.214 0.000 1.088 340 F CA 1.233 59.114 58.000 -0.198 0.000 1.358 340 F CB -0.404 38.506 39.000 -0.151 0.000 1.040 340 F HN 0.044 nan 8.300 nan 0.000 0.505 341 E N -0.604 119.639 120.200 0.072 0.000 2.152 341 E HA -0.188 4.164 4.350 0.004 0.000 0.192 341 E C 1.906 178.497 176.600 -0.015 0.000 0.983 341 E CA 0.987 57.398 56.400 0.018 0.000 0.818 341 E CB -0.307 29.425 29.700 0.054 0.000 0.758 341 E HN 0.407 nan 8.360 nan 0.000 0.467 342 F N 1.186 121.069 119.950 -0.112 0.000 2.146 342 F HA -0.175 4.354 4.527 0.004 0.000 0.298 342 F C 2.148 177.840 175.800 -0.181 0.000 1.096 342 F CA 1.378 59.311 58.000 -0.112 0.000 1.275 342 F CB -0.128 38.829 39.000 -0.071 0.000 1.008 342 F HN -0.131 nan 8.300 nan 0.000 0.480 343 S N 0.680 116.215 115.700 -0.275 0.000 2.399 343 S HA -0.194 4.279 4.470 0.004 0.000 0.231 343 S C 2.092 176.232 174.600 -0.766 0.000 1.022 343 S CA 1.160 59.038 58.200 -0.536 0.000 0.983 343 S CB -0.514 62.303 63.200 -0.637 0.000 0.803 343 S HN 0.433 nan 8.310 nan 0.000 0.480 344 R N 1.330 121.388 120.500 -0.736 0.000 2.075 344 R HA -0.046 4.297 4.340 0.004 0.000 0.232 344 R C 2.330 178.488 176.300 -0.237 0.000 1.126 344 R CA 1.309 57.143 56.100 -0.444 0.000 0.963 344 R CB -0.428 29.746 30.300 -0.210 0.000 0.858 344 R HN 0.407 nan 8.270 nan 0.000 0.435 345 A N 0.926 123.586 122.820 -0.267 0.000 1.872 345 A HA -0.105 4.217 4.320 0.004 0.000 0.214 345 A C 2.157 179.575 177.584 -0.276 0.000 1.187 345 A CA 1.016 52.916 52.037 -0.228 0.000 0.614 345 A CB -0.349 18.520 19.000 -0.219 0.000 0.826 345 A HN 0.238 nan 8.150 nan 0.000 0.442 346 M N 0.533 119.865 119.600 -0.446 0.000 2.106 346 M HA -0.166 4.316 4.480 0.004 0.000 0.259 346 M C 1.981 178.197 176.300 -0.140 0.000 1.068 346 M CA 1.589 56.670 55.300 -0.364 0.000 1.100 346 M CB -1.553 30.785 32.600 -0.438 0.000 1.351 346 M HN 0.680 nan 8.290 nan 0.000 0.404 347 N N 0.322 118.968 118.700 -0.089 0.000 2.309 347 N HA -0.194 4.548 4.740 0.004 0.000 0.182 347 N C 1.590 177.123 175.510 0.038 0.000 1.018 347 N CA 1.140 54.219 53.050 0.049 0.000 0.876 347 N CB 0.049 38.629 38.487 0.154 0.000 0.972 347 N HN 0.504 nan 8.380 nan 0.000 0.434 348 E N 0.589 120.780 120.200 -0.015 0.000 2.153 348 E HA -0.091 4.261 4.350 0.004 0.000 0.194 348 E C 2.020 178.609 176.600 -0.018 0.000 0.988 348 E CA 0.664 57.057 56.400 -0.012 0.000 0.811 348 E CB -0.005 29.672 29.700 -0.038 0.000 0.746 348 E HN 0.410 nan 8.360 nan 0.000 0.466 349 L N 0.150 121.346 121.223 -0.045 0.000 2.291 349 L HA -0.051 4.291 4.340 0.004 0.000 0.214 349 L C 0.611 177.494 176.870 0.022 0.000 1.120 349 L CA 0.304 55.115 54.840 -0.049 0.000 0.799 349 L CB -0.130 41.870 42.059 -0.100 0.000 0.925 349 L HN 0.191 nan 8.230 nan 0.000 0.446 350 Q N 0.771 120.606 119.800 0.059 0.000 2.463 350 Q HA -0.175 4.168 4.340 0.004 0.000 0.299 350 Q C -0.307 175.805 176.000 0.188 0.000 1.353 350 Q CA 0.714 56.595 55.803 0.130 0.000 0.828 350 Q CB -1.911 26.905 28.738 0.131 0.000 1.157 350 Q HN 0.470 nan 8.270 nan 0.000 0.436 351 L N 1.300 122.594 121.223 0.119 0.000 2.461 351 L HA 0.059 4.402 4.340 0.004 0.000 0.272 351 L C 1.308 178.325 176.870 0.246 0.000 1.197 351 L CA 0.048 54.938 54.840 0.085 0.000 0.836 351 L CB 0.141 41.940 42.059 -0.432 0.000 1.105 351 L HN 0.320 nan 8.230 nan 0.000 0.477 352 N N 0.528 119.366 118.700 0.230 0.000 2.566 352 N HA 0.109 4.851 4.740 0.004 0.000 0.299 352 N C 0.288 175.939 175.510 0.234 0.000 1.277 352 N CA -0.630 52.540 53.050 0.200 0.000 0.965 352 N CB 0.356 38.884 38.487 0.069 0.000 1.142 352 N HN 0.387 nan 8.380 nan 0.000 0.596 353 D N -0.217 120.274 120.400 0.151 0.000 2.087 353 D HA -0.170 4.472 4.640 0.004 0.000 0.192 353 D C 1.822 178.161 176.300 0.065 0.000 0.993 353 D CA 2.428 56.500 54.000 0.120 0.000 0.828 353 D CB -0.957 39.871 40.800 0.046 0.000 0.968 353 D HN 0.692 nan 8.370 nan 0.000 0.448 354 A N 0.883 123.670 122.820 -0.054 0.000 1.958 354 A HA -0.275 4.047 4.320 0.004 0.000 0.221 354 A C 2.093 179.532 177.584 -0.242 0.000 1.178 354 A CA 2.037 53.930 52.037 -0.240 0.000 0.642 354 A CB -0.647 17.976 19.000 -0.630 0.000 0.816 354 A HN 0.286 nan 8.150 nan 0.000 0.453 355 E N -1.657 118.448 120.200 -0.158 0.000 2.076 355 E HA -0.063 4.289 4.350 0.004 0.000 0.190 355 E C 1.629 178.197 176.600 -0.053 0.000 0.979 355 E CA 0.918 57.268 56.400 -0.084 0.000 0.807 355 E CB -0.217 29.491 29.700 0.014 0.000 0.761 355 E HN 0.673 nan 8.360 nan 0.000 0.454 356 F N 0.956 120.902 119.950 -0.006 0.000 2.186 356 F HA -0.136 4.394 4.527 0.005 0.000 0.299 356 F C 2.323 178.102 175.800 -0.034 0.000 1.090 356 F CA 1.093 59.084 58.000 -0.015 0.000 1.307 356 F CB -0.390 38.588 39.000 -0.038 0.000 1.019 356 F HN 0.017 nan 8.300 nan 0.000 0.489 357 A N -0.135 122.772 122.820 0.144 0.000 1.902 357 A HA -0.136 4.186 4.320 0.004 0.000 0.217 357 A C 2.165 179.859 177.584 0.184 0.000 1.181 357 A CA 1.529 53.635 52.037 0.116 0.000 0.623 357 A CB -0.982 18.102 19.000 0.139 0.000 0.818 357 A HN 0.396 nan 8.150 nan 0.000 0.443 358 L N -0.881 120.421 121.223 0.131 0.000 2.270 358 L HA 0.010 4.352 4.340 0.004 0.000 0.210 358 L C 2.351 179.298 176.870 0.129 0.000 1.104 358 L CA 0.328 55.259 54.840 0.153 0.000 0.804 358 L CB -0.286 41.861 42.059 0.145 0.000 0.937 358 L HN 0.329 nan 8.230 nan 0.000 0.450 359 L N -0.458 120.823 121.223 0.097 0.000 2.093 359 L HA -0.206 4.136 4.340 0.004 0.000 0.208 359 L C 2.419 179.339 176.870 0.084 0.000 1.085 359 L CA 1.279 56.170 54.840 0.085 0.000 0.755 359 L CB -0.323 41.763 42.059 0.045 0.000 0.904 359 L HN 0.227 nan 8.230 nan 0.000 0.435 360 I N -0.254 120.373 120.570 0.094 0.000 2.286 360 I HA -0.272 3.900 4.170 0.004 0.000 0.248 360 I C 2.737 178.877 176.117 0.039 0.000 1.115 360 I CA 1.072 62.415 61.300 0.071 0.000 1.392 360 I CB -0.354 37.669 38.000 0.038 0.000 1.065 360 I HN 0.215 nan 8.210 nan 0.000 0.418 361 A N 1.054 123.884 122.820 0.017 0.000 1.873 361 A HA -0.135 4.187 4.320 0.004 0.000 0.215 361 A C 2.215 179.723 177.584 -0.127 0.000 1.186 361 A CA 1.296 53.200 52.037 -0.222 0.000 0.616 361 A CB -0.708 17.969 19.000 -0.538 0.000 0.823 361 A HN 0.332 nan 8.150 nan 0.000 0.442 362 I N -0.560 120.025 120.570 0.026 0.000 2.286 362 I HA -0.213 3.959 4.170 0.004 0.000 0.248 362 I C 2.770 178.941 176.117 0.089 0.000 1.115 362 I CA 1.452 62.835 61.300 0.138 0.000 1.392 362 I CB -0.184 37.914 38.000 0.163 0.000 1.065 362 I HN 0.358 nan 8.210 nan 0.000 0.418 363 S N 0.716 116.438 115.700 0.038 0.000 2.382 363 S HA -0.124 4.349 4.470 0.004 0.000 0.228 363 S C 2.041 176.628 174.600 -0.022 0.000 1.027 363 S CA 1.323 59.534 58.200 0.018 0.000 0.991 363 S CB -0.252 62.957 63.200 0.014 0.000 0.823 363 S HN 0.330 nan 8.310 nan 0.000 0.469 364 I N 0.018 120.521 120.570 -0.113 0.000 2.233 364 I HA -0.040 4.132 4.170 0.004 0.000 0.243 364 I C 0.369 176.361 176.117 -0.209 0.000 1.093 364 I CA 0.731 61.891 61.300 -0.235 0.000 1.380 364 I CB -0.248 37.459 38.000 -0.488 0.000 1.067 364 I HN 0.200 nan 8.210 nan 0.000 0.413 365 F N 1.975 121.937 119.950 0.021 0.000 2.668 365 F HA 0.088 4.618 4.527 0.004 0.000 0.365 365 F C 0.640 176.460 175.800 0.033 0.000 1.165 365 F CA -0.062 57.964 58.000 0.043 0.000 1.344 365 F CB -1.015 38.012 39.000 0.045 0.000 1.658 365 F HN -0.153 nan 8.300 nan 0.000 0.620 366 S N 0.759 116.548 115.700 0.149 0.000 2.423 366 S HA 0.436 4.909 4.470 0.004 0.000 0.317 366 S C 1.247 175.902 174.600 0.091 0.000 1.065 366 S CA -0.467 57.796 58.200 0.105 0.000 1.111 366 S CB 1.381 64.621 63.200 0.066 0.000 0.968 366 S HN 0.527 nan 8.310 nan 0.000 0.474 367 A N 2.527 125.395 122.820 0.080 0.000 2.178 367 A HA -0.113 4.209 4.320 0.004 0.000 0.218 367 A C 1.636 179.247 177.584 0.046 0.000 1.157 367 A CA 1.255 53.327 52.037 0.058 0.000 0.689 367 A CB -0.266 18.754 19.000 0.035 0.000 0.787 367 A HN 0.802 nan 8.150 nan 0.000 0.465 368 D N -1.094 119.333 120.400 0.045 0.000 2.340 368 D HA 0.009 4.652 4.640 0.004 0.000 0.217 368 D C 0.294 176.612 176.300 0.031 0.000 1.081 368 D CA -0.285 53.735 54.000 0.035 0.000 0.842 368 D CB -0.207 40.613 40.800 0.032 0.000 0.934 368 D HN 0.019 nan 8.370 nan 0.000 0.511 369 R N 1.655 122.176 120.500 0.036 0.000 2.679 369 R HA 0.246 4.589 4.340 0.004 0.000 0.268 369 R C -2.174 174.144 176.300 0.029 0.000 1.044 369 R CA -1.780 54.340 56.100 0.033 0.000 1.105 369 R CB -0.944 29.379 30.300 0.038 0.000 0.989 369 R HN 0.113 nan 8.270 nan 0.000 0.447 370 P HA 0.016 nan 4.420 nan 0.000 0.266 370 P C -0.190 177.126 177.300 0.027 0.000 1.195 370 P CA 0.241 63.357 63.100 0.026 0.000 0.768 370 P CB 0.380 32.097 31.700 0.028 0.000 0.838 371 N N -1.637 117.077 118.700 0.022 0.000 2.878 371 N HA -0.133 4.610 4.740 0.004 0.000 0.247 371 N C -0.468 175.053 175.510 0.018 0.000 1.021 371 N CA 0.421 53.483 53.050 0.020 0.000 0.873 371 N CB -1.790 36.710 38.487 0.022 0.000 1.128 371 N HN 0.181 nan 8.380 nan 0.000 0.571 372 V N 1.477 121.404 119.914 0.021 0.000 2.637 372 V HA -0.027 4.095 4.120 0.004 0.000 0.296 372 V C 1.645 177.747 176.094 0.014 0.000 1.046 372 V CA 0.759 63.071 62.300 0.020 0.000 1.066 372 V CB 1.879 33.721 31.823 0.031 0.000 0.968 372 V HN 0.309 nan 8.190 nan 0.000 0.483 373 Q N 2.671 122.475 119.800 0.007 0.000 2.389 373 Q HA 0.022 4.364 4.340 0.004 0.000 0.201 373 Q C 0.668 176.670 176.000 0.003 0.000 0.956 373 Q CA 0.196 56.001 55.803 0.003 0.000 0.871 373 Q CB 0.245 28.981 28.738 -0.004 0.000 0.990 373 Q HN 0.800 nan 8.270 nan 0.000 0.554 374 D N 1.153 121.553 120.400 -0.000 0.000 2.619 374 D HA 0.039 4.682 4.640 0.004 0.000 0.224 374 D C 0.498 176.801 176.300 0.005 0.000 1.133 374 D CA 0.181 54.180 54.000 -0.001 0.000 1.017 374 D CB 0.488 41.283 40.800 -0.009 0.000 1.077 374 D HN 0.286 nan 8.370 nan 0.000 0.503 375 Q N 0.752 120.558 119.800 0.009 0.000 2.170 375 Q HA -0.154 4.189 4.340 0.004 0.000 0.203 375 Q C 1.733 177.734 176.000 0.002 0.000 0.976 375 Q CA 0.733 56.544 55.803 0.014 0.000 0.858 375 Q CB 0.210 28.958 28.738 0.016 0.000 0.907 375 Q HN 0.403 nan 8.270 nan 0.000 0.433 376 L N 0.750 121.972 121.223 -0.002 0.000 2.046 376 L HA -0.221 4.121 4.340 0.004 0.000 0.208 376 L C 2.281 179.132 176.870 -0.032 0.000 1.077 376 L CA 1.989 56.824 54.840 -0.009 0.000 0.747 376 L CB -0.411 41.648 42.059 -0.000 0.000 0.896 376 L HN 0.120 nan 8.230 nan 0.000 0.432 377 Q N -1.182 118.600 119.800 -0.030 0.000 2.187 377 Q HA -0.073 4.269 4.340 0.004 0.000 0.199 377 Q C 1.945 177.903 176.000 -0.069 0.000 0.957 377 Q CA 1.726 57.499 55.803 -0.050 0.000 0.857 377 Q CB -0.256 28.459 28.738 -0.038 0.000 0.929 377 Q HN 0.391 nan 8.270 nan 0.000 0.453 378 V N 0.808 120.710 119.914 -0.020 0.000 2.427 378 V HA -0.211 3.911 4.120 0.004 0.000 0.248 378 V C 2.218 178.288 176.094 -0.040 0.000 1.051 378 V CA 2.109 64.431 62.300 0.036 0.000 1.048 378 V CB -0.531 31.362 31.823 0.117 0.000 0.666 378 V HN 0.528 nan 8.190 nan 0.000 0.456 379 E N 0.138 120.280 120.200 -0.097 0.000 2.107 379 E HA -0.195 4.158 4.350 0.004 0.000 0.191 379 E C 2.416 178.691 176.600 -0.541 0.000 0.982 379 E CA 0.923 57.177 56.400 -0.245 0.000 0.809 379 E CB -0.041 29.569 29.700 -0.150 0.000 0.756 379 E HN 0.477 nan 8.360 nan 0.000 0.459 380 R N 0.060 120.373 120.500 -0.312 0.000 2.081 380 R HA -0.092 4.251 4.340 0.004 0.000 0.235 380 R C 2.488 178.659 176.300 -0.216 0.000 1.131 380 R CA 1.296 57.258 56.100 -0.231 0.000 0.960 380 R CB -0.217 30.029 30.300 -0.091 0.000 0.856 380 R HN 0.269 nan 8.270 nan 0.000 0.436 381 L N 0.250 121.318 121.223 -0.258 0.000 2.093 381 L HA -0.203 4.139 4.340 0.004 0.000 0.208 381 L C 2.741 179.508 176.870 -0.172 0.000 1.085 381 L CA 1.296 55.924 54.840 -0.354 0.000 0.755 381 L CB -0.384 41.203 42.059 -0.788 0.000 0.904 381 L HN 0.318 nan 8.230 nan 0.000 0.435 382 Q N -0.417 119.318 119.800 -0.109 0.000 2.124 382 Q HA -0.237 4.105 4.340 0.004 0.000 0.202 382 Q C 2.054 178.187 176.000 0.222 0.000 0.977 382 Q CA 1.730 57.622 55.803 0.148 0.000 0.850 382 Q CB -0.052 28.745 28.738 0.098 0.000 0.901 382 Q HN 0.612 nan 8.270 nan 0.000 0.429 383 H N -0.890 118.241 119.070 0.102 0.000 2.321 383 H HA -0.118 4.441 4.556 0.004 0.000 0.300 383 H C 2.451 177.806 175.328 0.044 0.000 1.087 383 H CA 1.596 57.693 56.048 0.081 0.000 1.319 383 H CB -0.125 29.662 29.762 0.043 0.000 1.379 383 H HN 0.487 nan 8.280 nan 0.000 0.501 384 T N -0.657 113.938 114.554 0.069 0.000 2.759 384 T HA -0.254 4.099 4.350 0.004 0.000 0.269 384 T C 1.681 176.289 174.700 -0.154 0.000 1.042 384 T CA 1.460 63.493 62.100 -0.113 0.000 1.140 384 T CB -0.618 68.067 68.868 -0.305 0.000 0.864 384 T HN 0.366 nan 8.240 nan 0.000 0.455 385 Y N 1.007 121.356 120.300 0.082 0.000 2.243 385 Y HA 0.154 4.706 4.550 0.004 0.000 0.293 385 Y C 2.917 178.909 175.900 0.154 0.000 1.124 385 Y CA 0.523 58.695 58.100 0.120 0.000 1.159 385 Y CB -0.631 37.928 38.460 0.164 0.000 1.008 385 Y HN 0.061 nan 8.280 nan 0.000 0.527 386 V N 0.209 120.326 119.914 0.338 0.000 2.343 386 V HA -0.277 3.845 4.120 0.004 0.000 0.247 386 V C 2.153 178.392 176.094 0.242 0.000 1.051 386 V CA 2.016 64.517 62.300 0.335 0.000 1.036 386 V CB -0.470 31.562 31.823 0.349 0.000 0.654 386 V HN 0.428 nan 8.190 nan 0.000 0.451 387 E N -0.008 120.290 120.200 0.163 0.000 2.077 387 E HA -0.201 4.152 4.350 0.004 0.000 0.193 387 E C 2.383 179.011 176.600 0.047 0.000 0.989 387 E CA 1.280 57.728 56.400 0.080 0.000 0.800 387 E CB -0.264 29.460 29.700 0.040 0.000 0.746 387 E HN 0.590 nan 8.360 nan 0.000 0.452 388 A N 1.289 124.146 122.820 0.061 0.000 1.908 388 A HA -0.208 4.114 4.320 0.004 0.000 0.218 388 A C 2.166 179.822 177.584 0.120 0.000 1.181 388 A CA 1.287 53.366 52.037 0.069 0.000 0.627 388 A CB -0.595 18.442 19.000 0.062 0.000 0.818 388 A HN 0.245 nan 8.150 nan 0.000 0.445 389 L N -1.041 120.272 121.223 0.151 0.000 2.056 389 L HA -0.123 4.220 4.340 0.004 0.000 0.207 389 L C 2.302 179.221 176.870 0.081 0.000 1.078 389 L CA 2.609 57.562 54.840 0.189 0.000 0.749 389 L CB -0.798 41.439 42.059 0.295 0.000 0.901 389 L HN 0.640 nan 8.230 nan 0.000 0.433 390 H N -1.034 117.810 119.070 -0.376 0.000 2.290 390 H HA -0.202 4.356 4.556 0.004 0.000 0.298 390 H C 2.116 177.271 175.328 -0.288 0.000 1.087 390 H CA 1.264 56.845 56.048 -0.779 0.000 1.291 390 H CB 0.160 29.427 29.762 -0.824 0.000 1.369 390 H HN 0.498 nan 8.280 nan 0.000 0.492 391 A N 0.082 122.881 122.820 -0.035 0.000 1.908 391 A HA -0.248 4.075 4.320 0.004 0.000 0.218 391 A C 2.256 179.867 177.584 0.044 0.000 1.181 391 A CA 1.703 53.709 52.037 -0.051 0.000 0.627 391 A CB -1.204 17.776 19.000 -0.034 0.000 0.818 391 A HN 0.716 nan 8.150 nan 0.000 0.445 392 Y N 0.327 120.631 120.300 0.005 0.000 2.163 392 Y HA -0.129 4.423 4.550 0.004 0.000 0.288 392 Y C 2.297 178.252 175.900 0.091 0.000 1.136 392 Y CA 1.932 60.057 58.100 0.042 0.000 1.147 392 Y CB -0.192 38.304 38.460 0.061 0.000 0.987 392 Y HN 0.054 nan 8.280 nan 0.000 0.509 393 V N -0.426 119.664 119.914 0.294 0.000 2.626 393 V HA -0.246 3.876 4.120 0.004 0.000 0.252 393 V C 2.170 178.357 176.094 0.156 0.000 1.067 393 V CA 1.977 64.457 62.300 0.299 0.000 1.081 393 V CB -0.696 31.350 31.823 0.373 0.000 0.686 393 V HN 0.412 nan 8.190 nan 0.000 0.468 394 S N -0.193 115.554 115.700 0.077 0.000 2.474 394 S HA 0.050 4.522 4.470 0.004 0.000 0.235 394 S C 1.713 176.275 174.600 -0.062 0.000 0.997 394 S CA 1.112 59.318 58.200 0.010 0.000 0.949 394 S CB -0.137 63.043 63.200 -0.034 0.000 0.766 394 S HN 0.569 nan 8.310 nan 0.000 0.517 395 I N 0.098 120.600 120.570 -0.114 0.000 2.556 395 I HA -0.037 4.136 4.170 0.004 0.000 0.251 395 I C 2.390 178.398 176.117 -0.182 0.000 1.105 395 I CA 0.732 61.927 61.300 -0.175 0.000 1.436 395 I CB -0.530 37.325 38.000 -0.242 0.000 1.139 395 I HN 0.359 nan 8.210 nan 0.000 0.438 396 H N 0.978 119.809 119.070 -0.399 0.000 2.352 396 H HA -0.120 4.438 4.556 0.004 0.000 0.299 396 H C 0.373 175.442 175.328 -0.431 0.000 1.097 396 H CA 1.183 56.972 56.048 -0.431 0.000 1.311 396 H CB 0.347 29.863 29.762 -0.410 0.000 1.377 396 H HN 0.267 nan 8.280 nan 0.000 0.504 397 H N -0.388 118.613 119.070 -0.115 0.000 2.380 397 H HA 0.145 4.703 4.556 0.004 0.000 0.231 397 H C -1.885 173.373 175.328 -0.117 0.000 1.415 397 H CA -1.648 54.310 56.048 -0.150 0.000 1.433 397 H CB 1.420 31.102 29.762 -0.132 0.000 1.544 397 H HN 0.507 nan 8.280 nan 0.000 0.503 398 P HA -0.073 nan 4.420 nan 0.000 0.233 398 P C 0.979 178.118 177.300 -0.269 0.000 1.167 398 P CA 0.997 63.952 63.100 -0.241 0.000 0.770 398 P CB 0.560 32.022 31.700 -0.396 0.000 0.837 399 H N -1.614 117.481 119.070 0.041 0.000 2.654 399 H HA 0.164 4.722 4.556 0.004 0.000 0.264 399 H C 0.058 175.403 175.328 0.030 0.000 0.954 399 H CA 0.210 56.276 56.048 0.030 0.000 1.199 399 H CB 0.405 30.180 29.762 0.021 0.000 1.446 399 H HN 0.128 nan 8.280 nan 0.000 0.516 400 D N 0.930 121.405 120.400 0.125 0.000 2.477 400 D HA 0.140 4.783 4.640 0.004 0.000 0.239 400 D C 0.989 177.317 176.300 0.046 0.000 1.102 400 D CA -0.319 53.715 54.000 0.057 0.000 0.901 400 D CB 0.509 41.302 40.800 -0.011 0.000 1.026 400 D HN 0.006 nan 8.370 nan 0.000 0.515 401 R N 2.107 122.644 120.500 0.062 0.000 2.328 401 R HA 0.039 4.382 4.340 0.004 0.000 0.207 401 R C 1.407 177.754 176.300 0.078 0.000 1.056 401 R CA 0.557 56.709 56.100 0.087 0.000 1.016 401 R CB 0.323 30.675 30.300 0.087 0.000 0.872 401 R HN 0.436 nan 8.270 nan 0.000 0.471 402 L N -0.408 120.829 121.223 0.024 0.000 2.529 402 L HA 0.014 4.357 4.340 0.004 0.000 0.223 402 L C 1.951 178.793 176.870 -0.046 0.000 1.113 402 L CA -0.032 54.801 54.840 -0.012 0.000 0.861 402 L CB 0.039 42.079 42.059 -0.032 0.000 1.012 402 L HN 0.136 nan 8.230 nan 0.000 0.461 403 M N -0.898 118.664 119.600 -0.062 0.000 2.132 403 M HA -0.201 4.281 4.480 0.004 0.000 0.263 403 M C 2.249 178.551 176.300 0.004 0.000 1.065 403 M CA 1.723 56.947 55.300 -0.125 0.000 1.122 403 M CB -0.923 31.467 32.600 -0.351 0.000 1.365 403 M HN 0.237 nan 8.290 nan 0.000 0.411 404 F N 2.837 122.751 119.950 -0.059 0.000 2.046 404 F HA -0.106 4.423 4.527 0.004 0.000 0.297 404 F C -0.764 174.989 175.800 -0.079 0.000 1.123 404 F CA 1.507 59.475 58.000 -0.053 0.000 1.199 404 F CB -2.106 36.837 39.000 -0.095 0.000 0.972 404 F HN 0.093 nan 8.300 nan 0.000 0.474 405 P HA -0.134 nan 4.420 nan 0.000 0.223 405 P C 1.327 178.459 177.300 -0.281 0.000 1.151 405 P CA 1.587 64.389 63.100 -0.498 0.000 0.787 405 P CB -0.311 31.215 31.700 -0.290 0.000 0.788 406 R N -0.949 119.440 120.500 -0.185 0.000 2.115 406 R HA 0.042 4.385 4.340 0.004 0.000 0.230 406 R C 2.554 178.768 176.300 -0.143 0.000 1.111 406 R CA 1.269 57.285 56.100 -0.141 0.000 0.976 406 R CB -0.589 29.640 30.300 -0.119 0.000 0.870 406 R HN 0.241 nan 8.270 nan 0.000 0.445 407 M N 0.267 119.776 119.600 -0.152 0.000 2.099 407 M HA -0.147 4.336 4.480 0.004 0.000 0.262 407 M C 2.216 178.438 176.300 -0.128 0.000 1.067 407 M CA 1.603 56.829 55.300 -0.123 0.000 1.124 407 M CB -0.211 32.357 32.600 -0.053 0.000 1.353 407 M HN 0.140 nan 8.290 nan 0.000 0.410 408 L N -0.249 120.838 121.223 -0.226 0.000 2.012 408 L HA -0.261 4.081 4.340 0.004 0.000 0.210 408 L C 2.678 179.477 176.870 -0.118 0.000 1.073 408 L CA 1.066 55.787 54.840 -0.198 0.000 0.748 408 L CB -0.608 41.231 42.059 -0.366 0.000 0.891 408 L HN 0.398 nan 8.230 nan 0.000 0.431 409 M N -0.412 119.109 119.600 -0.131 0.000 2.202 409 M HA -0.197 4.285 4.480 0.004 0.000 0.262 409 M C 2.105 178.395 176.300 -0.016 0.000 1.063 409 M CA 1.514 56.771 55.300 -0.072 0.000 1.097 409 M CB -1.028 31.526 32.600 -0.077 0.000 1.382 409 M HN 0.157 nan 8.290 nan 0.000 0.413 410 K N 0.090 120.485 120.400 -0.009 0.000 2.281 410 K HA -0.115 4.207 4.320 0.004 0.000 0.203 410 K C 1.889 178.583 176.600 0.157 0.000 1.046 410 K CA 0.912 57.250 56.287 0.085 0.000 0.938 410 K CB -0.417 32.099 32.500 0.027 0.000 0.737 410 K HN 0.259 nan 8.250 nan 0.000 0.458 411 L N 0.267 121.533 121.223 0.071 0.000 2.156 411 L HA -0.113 4.230 4.340 0.004 0.000 0.208 411 L C 2.283 179.175 176.870 0.037 0.000 1.095 411 L CA 1.021 55.896 54.840 0.058 0.000 0.770 411 L CB -0.785 41.295 42.059 0.035 0.000 0.914 411 L HN -0.150 nan 8.230 nan 0.000 0.439 412 V N -1.045 118.885 119.914 0.028 0.000 2.255 412 V HA -0.313 3.809 4.120 0.004 0.000 0.247 412 V C 2.479 178.587 176.094 0.023 0.000 1.051 412 V CA 1.966 64.277 62.300 0.018 0.000 1.018 412 V CB -0.910 30.919 31.823 0.009 0.000 0.641 412 V HN 0.443 nan 8.190 nan 0.000 0.445 413 S N 0.086 115.821 115.700 0.060 0.000 2.359 413 S HA -0.184 4.289 4.470 0.004 0.000 0.224 413 S C 1.960 176.540 174.600 -0.033 0.000 1.035 413 S CA 1.635 59.876 58.200 0.069 0.000 1.018 413 S CB -0.536 62.792 63.200 0.215 0.000 0.876 413 S HN 0.456 nan 8.310 nan 0.000 0.448 414 L N 1.005 122.180 121.223 -0.080 0.000 2.137 414 L HA -0.195 4.148 4.340 0.004 0.000 0.213 414 L C 2.724 179.515 176.870 -0.131 0.000 1.085 414 L CA 1.131 55.840 54.840 -0.218 0.000 0.760 414 L CB -0.399 41.573 42.059 -0.146 0.000 0.893 414 L HN 0.218 nan 8.230 nan 0.000 0.434 415 R N -0.791 119.670 120.500 -0.065 0.000 2.148 415 R HA -0.057 4.285 4.340 0.004 0.000 0.223 415 R C 2.157 178.426 176.300 -0.052 0.000 1.088 415 R CA 1.376 57.446 56.100 -0.050 0.000 0.985 415 R CB -0.955 29.330 30.300 -0.025 0.000 0.880 415 R HN 0.365 nan 8.270 nan 0.000 0.451 416 T N 1.645 116.172 114.554 -0.046 0.000 2.812 416 T HA 0.021 4.373 4.350 0.004 0.000 0.264 416 T C 2.026 176.699 174.700 -0.044 0.000 1.042 416 T CA 0.654 62.733 62.100 -0.035 0.000 1.140 416 T CB -0.084 68.777 68.868 -0.013 0.000 0.870 416 T HN 0.102 nan 8.240 nan 0.000 0.445 417 L N 0.889 122.072 121.223 -0.066 0.000 2.131 417 L HA -0.082 4.260 4.340 0.004 0.000 0.210 417 L C 2.842 179.675 176.870 -0.061 0.000 1.092 417 L CA 0.805 55.622 54.840 -0.039 0.000 0.759 417 L CB -0.454 41.524 42.059 -0.135 0.000 0.903 417 L HN 0.270 nan 8.230 nan 0.000 0.435 418 S N -1.129 114.509 115.700 -0.104 0.000 2.382 418 S HA -0.217 4.255 4.470 0.004 0.000 0.228 418 S C 2.264 176.801 174.600 -0.106 0.000 1.027 418 S CA 1.811 59.937 58.200 -0.123 0.000 0.991 418 S CB -0.101 63.039 63.200 -0.101 0.000 0.823 418 S HN 0.444 nan 8.310 nan 0.000 0.469 419 S N -0.077 115.569 115.700 -0.090 0.000 2.414 419 S HA 0.009 4.482 4.470 0.004 0.000 0.227 419 S C 1.785 176.304 174.600 -0.134 0.000 1.022 419 S CA 0.999 59.142 58.200 -0.096 0.000 0.958 419 S CB -0.330 62.827 63.200 -0.072 0.000 0.797 419 S HN 0.364 nan 8.310 nan 0.000 0.493 420 V N 2.297 122.134 119.914 -0.129 0.000 2.392 420 V HA -0.169 3.953 4.120 0.004 0.000 0.249 420 V C 2.506 178.330 176.094 -0.450 0.000 1.059 420 V CA 2.137 64.336 62.300 -0.168 0.000 1.051 420 V CB -0.904 30.912 31.823 -0.012 0.000 0.658 420 V HN 0.702 nan 8.190 nan 0.000 0.455 421 H N -0.105 118.542 119.070 -0.705 0.000 2.428 421 H HA -0.082 4.476 4.556 0.004 0.000 0.296 421 H C 2.339 177.312 175.328 -0.593 0.000 1.062 421 H CA 1.661 57.094 56.048 -1.026 0.000 1.350 421 H CB 0.174 29.427 29.762 -0.848 0.000 1.403 421 H HN 0.425 nan 8.280 nan 0.000 0.533 422 S N 0.513 116.013 115.700 -0.334 0.000 2.399 422 S HA -0.109 4.364 4.470 0.004 0.000 0.231 422 S C 1.901 176.369 174.600 -0.219 0.000 1.022 422 S CA 1.198 59.251 58.200 -0.246 0.000 0.983 422 S CB -0.037 63.086 63.200 -0.127 0.000 0.803 422 S HN 0.574 nan 8.310 nan 0.000 0.480 423 E N 0.684 120.751 120.200 -0.223 0.000 2.152 423 E HA -0.160 4.192 4.350 0.004 0.000 0.192 423 E C 2.170 178.727 176.600 -0.072 0.000 0.983 423 E CA 0.797 57.132 56.400 -0.109 0.000 0.818 423 E CB -0.091 29.546 29.700 -0.104 0.000 0.758 423 E HN 0.394 nan 8.360 nan 0.000 0.467 424 Q N 1.013 120.655 119.800 -0.264 0.000 2.002 424 Q HA -0.163 4.179 4.340 0.004 0.000 0.204 424 Q C 2.122 178.012 176.000 -0.183 0.000 0.988 424 Q CA 1.749 57.412 55.803 -0.234 0.000 0.843 424 Q CB -0.435 28.029 28.738 -0.457 0.000 0.908 424 Q HN 0.101 nan 8.270 nan 0.000 0.420 425 V N 0.636 120.345 119.914 -0.341 0.000 2.332 425 V HA -0.219 3.903 4.120 0.004 0.000 0.248 425 V C 2.109 178.189 176.094 -0.024 0.000 1.055 425 V CA 2.016 64.202 62.300 -0.191 0.000 1.038 425 V CB -0.765 30.904 31.823 -0.258 0.000 0.651 425 V HN 0.539 nan 8.190 nan 0.000 0.450 426 F N 1.221 121.086 119.950 -0.141 0.000 2.186 426 F HA -0.062 4.468 4.527 0.004 0.000 0.299 426 F C 2.200 177.962 175.800 -0.063 0.000 1.090 426 F CA 1.253 59.202 58.000 -0.086 0.000 1.307 426 F CB -0.405 38.543 39.000 -0.086 0.000 1.019 426 F HN 0.076 nan 8.300 nan 0.000 0.489 427 A N 1.081 123.895 122.820 -0.010 0.000 1.877 427 A HA -0.154 4.168 4.320 0.004 0.000 0.216 427 A C 2.278 179.768 177.584 -0.157 0.000 1.186 427 A CA 1.847 53.825 52.037 -0.099 0.000 0.620 427 A CB -1.262 17.746 19.000 0.013 0.000 0.822 427 A HN 0.496 nan 8.150 nan 0.000 0.443 428 L N -1.158 120.010 121.223 -0.092 0.000 2.187 428 L HA -0.196 4.146 4.340 0.004 0.000 0.213 428 L C 2.886 179.687 176.870 -0.115 0.000 1.100 428 L CA 0.951 55.748 54.840 -0.073 0.000 0.765 428 L CB -0.539 41.538 42.059 0.030 0.000 0.904 428 L HN 0.327 nan 8.230 nan 0.000 0.437 429 R N 0.206 120.601 120.500 -0.175 0.000 2.062 429 R HA -0.080 4.263 4.340 0.004 0.000 0.231 429 R C 2.267 178.410 176.300 -0.260 0.000 1.136 429 R CA 1.221 57.198 56.100 -0.205 0.000 0.948 429 R CB -0.782 29.364 30.300 -0.256 0.000 0.845 429 R HN 0.348 nan 8.270 nan 0.000 0.430 430 L N 1.432 122.411 121.223 -0.407 0.000 1.990 430 L HA -0.229 4.114 4.340 0.004 0.000 0.213 430 L C 2.272 179.031 176.870 -0.186 0.000 1.072 430 L CA 1.700 56.342 54.840 -0.331 0.000 0.755 430 L CB -0.618 41.209 42.059 -0.388 0.000 0.889 430 L HN 0.323 nan 8.230 nan 0.000 0.432 431 Q N 0.292 119.997 119.800 -0.159 0.000 2.408 431 Q HA -0.121 4.221 4.340 0.004 0.000 0.214 431 Q C -0.171 175.760 176.000 -0.115 0.000 0.957 431 Q CA 0.445 56.177 55.803 -0.119 0.000 0.965 431 Q CB -0.819 27.853 28.738 -0.110 0.000 0.991 431 Q HN 0.349 nan 8.270 nan 0.000 0.505 432 D N 0.847 121.180 120.400 -0.112 0.000 2.730 432 D HA -0.187 4.455 4.640 0.004 0.000 0.227 432 D C -0.850 175.401 176.300 -0.081 0.000 1.196 432 D CA 0.818 54.767 54.000 -0.086 0.000 0.620 432 D CB -0.357 40.405 40.800 -0.064 0.000 1.012 432 D HN 0.278 nan 8.370 nan 0.000 0.411 433 K N 0.577 120.914 120.400 -0.105 0.000 2.218 433 K HA 0.397 4.719 4.320 0.004 0.000 0.276 433 K C -0.321 176.286 176.600 0.012 0.000 1.022 433 K CA -0.423 55.784 56.287 -0.132 0.000 0.946 433 K CB 0.944 33.259 32.500 -0.308 0.000 1.000 433 K HN -0.070 nan 8.250 nan 0.000 0.468 434 K N 3.129 123.586 120.400 0.096 0.000 2.293 434 K HA 0.364 4.687 4.320 0.004 0.000 0.267 434 K C -0.904 175.868 176.600 0.287 0.000 1.010 434 K CA -0.248 56.135 56.287 0.160 0.000 0.875 434 K CB 0.615 33.183 32.500 0.113 0.000 1.106 434 K HN 0.468 nan 8.250 nan 0.000 0.450 435 L N 5.887 127.255 121.223 0.243 0.000 2.417 435 L HA 0.361 4.704 4.340 0.004 0.000 0.268 435 L C -1.714 175.228 176.870 0.120 0.000 1.158 435 L CA -1.942 53.024 54.840 0.210 0.000 0.819 435 L CB 0.544 42.731 42.059 0.213 0.000 1.112 435 L HN 0.548 nan 8.230 nan 0.000 0.458 436 P HA 0.080 nan 4.420 nan 0.000 0.272 436 P C -2.135 175.167 177.300 0.004 0.000 1.254 436 P CA -0.992 62.118 63.100 0.016 0.000 0.795 436 P CB -0.158 31.522 31.700 -0.033 0.000 1.022 437 P HA -0.160 nan 4.420 nan 0.000 0.214 437 P C 1.501 178.773 177.300 -0.045 0.000 1.163 437 P CA 1.004 64.095 63.100 -0.014 0.000 0.889 437 P CB -0.230 31.456 31.700 -0.023 0.000 0.790 438 L N -1.249 119.920 121.223 -0.090 0.000 2.141 438 L HA -0.073 4.269 4.340 0.004 0.000 0.209 438 L C 2.059 178.784 176.870 -0.242 0.000 1.094 438 L CA 1.704 56.456 54.840 -0.146 0.000 0.763 438 L CB -1.241 40.721 42.059 -0.163 0.000 0.908 438 L HN -0.110 nan 8.230 nan 0.000 0.437 439 L N -1.893 119.181 121.223 -0.248 0.000 2.209 439 L HA -0.028 4.314 4.340 0.004 0.000 0.207 439 L C 2.544 179.333 176.870 -0.135 0.000 1.094 439 L CA 0.990 55.592 54.840 -0.396 0.000 0.790 439 L CB -0.729 41.179 42.059 -0.251 0.000 0.932 439 L HN 0.250 nan 8.230 nan 0.000 0.447 440 S N -0.045 115.662 115.700 0.011 0.000 2.383 440 S HA -0.227 4.245 4.470 0.004 0.000 0.227 440 S C 1.883 176.590 174.600 0.177 0.000 1.026 440 S CA 1.540 59.812 58.200 0.121 0.000 0.981 440 S CB 0.002 63.294 63.200 0.152 0.000 0.818 440 S HN 0.450 nan 8.310 nan 0.000 0.472 441 E N 0.779 121.041 120.200 0.103 0.000 2.017 441 E HA -0.139 4.213 4.350 0.004 0.000 0.193 441 E C 2.116 178.768 176.600 0.086 0.000 0.997 441 E CA 1.722 58.203 56.400 0.134 0.000 0.804 441 E CB -0.325 29.373 29.700 -0.004 0.000 0.757 441 E HN 0.798 nan 8.360 nan 0.000 0.448 442 I N -2.316 118.193 120.570 -0.103 0.000 2.617 442 I HA -0.080 4.092 4.170 0.004 0.000 0.256 442 I C 1.429 177.575 176.117 0.049 0.000 1.167 442 I CA 0.687 61.903 61.300 -0.139 0.000 1.469 442 I CB -0.321 37.458 38.000 -0.369 0.000 1.098 442 I HN 0.165 nan 8.210 nan 0.000 0.436 443 W N 1.306 122.637 121.300 0.051 0.000 2.792 443 W HA 0.306 4.968 4.660 0.003 0.000 0.262 443 W C 0.606 177.107 176.519 -0.029 0.000 1.212 443 W CA -0.394 56.982 57.345 0.052 0.000 1.433 443 W CB -0.602 28.936 29.460 0.130 0.000 1.004 443 W HN -0.002 nan 8.180 nan 0.000 0.608 444 D N 0.903 121.353 120.400 0.084 0.000 2.341 444 D HA 0.160 4.803 4.640 0.004 0.000 0.245 444 D C 0.082 176.160 176.300 -0.370 0.000 1.106 444 D CA 0.263 54.161 54.000 -0.169 0.000 0.905 444 D CB 2.281 42.908 40.800 -0.288 0.000 1.202 444 D HN -0.331 nan 8.370 nan 0.000 0.426 445 V N 3.841 123.622 119.914 -0.222 0.000 2.322 445 V HA 0.131 4.254 4.120 0.004 0.000 0.258 445 V C 0.715 176.717 176.094 -0.152 0.000 1.074 445 V CA -0.634 61.588 62.300 -0.129 0.000 0.909 445 V CB -0.246 31.571 31.823 -0.011 0.000 1.090 445 V HN 0.398 nan 8.190 nan 0.000 0.486 446 H N 0.000 119.105 119.070 0.059 0.000 2.539 446 H HA 0.000 4.558 4.556 0.004 0.000 0.296 446 H CA 0.000 56.075 56.048 0.045 0.000 1.023 446 H CB 0.000 29.784 29.762 0.036 0.000 1.292 446 H HN 0.000 nan 8.280 nan 0.000 0.496