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 2vzi_1_B DATA FIRST_RESID 247 DATA SEQUENCE RDAFDTLFDH APDKLNVVKK TLITFVNKHL NKLNLEVTEL ETQFADGVYL DATA SEQUENCE VLLMGLLEGY FVPLHSFFLT PDSFEQKVLN VSFAFELMQD GGLEKPKPRP DATA SEQUENCE EDIVNCDLKS TLRVLYNLFT KYRNVE 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 247 R HA 0.000 nan 4.340 nan 0.000 0.208 247 R C 0.000 176.326 176.300 0.043 0.000 0.893 247 R CA 0.000 56.123 56.100 0.039 0.000 0.921 247 R CB 0.000 30.324 30.300 0.040 0.000 0.687 248 D N 0.849 121.285 120.400 0.060 0.000 2.539 248 D HA 0.396 5.045 4.640 0.016 0.000 0.280 248 D C 1.112 177.432 176.300 0.033 0.000 1.208 248 D CA -0.318 53.717 54.000 0.059 0.000 1.088 248 D CB 0.323 41.190 40.800 0.111 0.000 1.149 248 D HN 0.202 nan 8.370 nan 0.000 0.596 249 A N -1.108 121.685 122.820 -0.045 0.000 2.015 249 A HA -0.030 4.299 4.320 0.016 0.000 0.219 249 A C 1.969 179.430 177.584 -0.204 0.000 1.163 249 A CA 0.748 52.684 52.037 -0.168 0.000 0.646 249 A CB -1.032 17.782 19.000 -0.310 0.000 0.806 249 A HN 0.451 nan 8.150 nan 0.000 0.448 250 F N 0.627 120.588 119.950 0.018 0.000 2.234 250 F HA -0.110 4.427 4.527 0.016 0.000 0.299 250 F C 2.059 177.930 175.800 0.118 0.000 1.087 250 F CA 1.373 59.417 58.000 0.073 0.000 1.340 250 F CB -0.205 38.800 39.000 0.009 0.000 1.031 250 F HN 0.232 nan 8.300 nan 0.000 0.500 251 D N -0.486 120.030 120.400 0.193 0.000 2.117 251 D HA -0.119 4.531 4.640 0.016 0.000 0.198 251 D C 2.195 178.602 176.300 0.178 0.000 0.982 251 D CA 1.827 55.908 54.000 0.135 0.000 0.828 251 D CB -0.565 40.284 40.800 0.082 0.000 0.967 251 D HN 0.226 nan 8.370 nan 0.000 0.464 252 T N 1.959 116.606 114.554 0.155 0.000 2.746 252 T HA -0.107 4.253 4.350 0.016 0.000 0.267 252 T C 2.118 176.925 174.700 0.179 0.000 1.039 252 T CA 0.320 62.538 62.100 0.196 0.000 1.142 252 T CB -0.291 68.622 68.868 0.076 0.000 0.866 252 T HN 0.121 nan 8.240 nan 0.000 0.444 253 L N -0.298 121.005 121.223 0.132 0.000 1.970 253 L HA -0.114 4.235 4.340 0.016 0.000 0.212 253 L C 2.294 179.230 176.870 0.111 0.000 1.071 253 L CA 1.913 56.809 54.840 0.095 0.000 0.751 253 L CB -0.383 41.742 42.059 0.109 0.000 0.889 253 L HN 0.279 nan 8.230 nan 0.000 0.432 254 F N 0.056 120.024 119.950 0.030 0.000 2.186 254 F HA -0.217 4.317 4.527 0.012 0.000 0.299 254 F C 2.191 177.965 175.800 -0.043 0.000 1.090 254 F CA 1.106 59.112 58.000 0.010 0.000 1.307 254 F CB -0.142 38.875 39.000 0.029 0.000 1.019 254 F HN 0.218 nan 8.300 nan 0.000 0.489 255 D N -1.864 118.592 120.400 0.093 0.000 2.162 255 D HA -0.087 4.562 4.640 0.016 0.000 0.205 255 D C 1.878 177.974 176.300 -0.340 0.000 0.964 255 D CA 1.347 55.239 54.000 -0.180 0.000 0.847 255 D CB -0.261 40.339 40.800 -0.334 0.000 0.988 255 D HN 0.324 nan 8.370 nan 0.000 0.480 256 H N -1.178 117.912 119.070 0.032 0.000 3.017 256 H HA 0.537 5.103 4.556 0.016 0.000 0.255 256 H C 0.241 175.559 175.328 -0.018 0.000 0.990 256 H CA 0.504 56.555 56.048 0.004 0.000 1.205 256 H CB 1.102 30.864 29.762 0.000 0.000 1.460 256 H HN 0.032 nan 8.280 nan 0.000 0.478 257 A N 1.950 124.808 122.820 0.063 0.000 2.992 257 A HA 0.269 4.598 4.320 0.016 0.000 0.263 257 A C -1.885 175.658 177.584 -0.069 0.000 0.928 257 A CA -0.824 51.211 52.037 -0.004 0.000 1.061 257 A CB 0.341 19.333 19.000 -0.013 0.000 1.173 257 A HN 0.010 nan 8.150 nan 0.000 0.482 258 P HA -0.121 nan 4.420 nan 0.000 0.226 258 P C 0.457 177.665 177.300 -0.153 0.000 1.153 258 P CA 1.172 64.164 63.100 -0.180 0.000 0.777 258 P CB 0.062 31.672 31.700 -0.151 0.000 0.794 259 D N -0.340 120.003 120.400 -0.095 0.000 2.371 259 D HA -0.111 4.538 4.640 0.016 0.000 0.221 259 D C 1.157 177.412 176.300 -0.076 0.000 0.986 259 D CA 0.687 54.642 54.000 -0.074 0.000 0.899 259 D CB -0.348 40.423 40.800 -0.048 0.000 0.902 259 D HN 0.104 nan 8.370 nan 0.000 0.530 260 K N 0.080 120.425 120.400 -0.093 0.000 2.358 260 K HA 0.221 4.551 4.320 0.016 0.000 0.197 260 K C 1.971 178.508 176.600 -0.106 0.000 1.025 260 K CA -0.262 55.972 56.287 -0.087 0.000 1.104 260 K CB 0.421 32.871 32.500 -0.083 0.000 0.855 260 K HN 0.241 nan 8.250 nan 0.000 0.531 261 L N 1.066 122.201 121.223 -0.145 0.000 2.083 261 L HA -0.218 4.131 4.340 0.016 0.000 0.209 261 L C 1.698 178.518 176.870 -0.083 0.000 1.083 261 L CA 1.079 55.823 54.840 -0.161 0.000 0.752 261 L CB -0.262 41.632 42.059 -0.275 0.000 0.899 261 L HN 0.172 nan 8.230 nan 0.000 0.433 262 N N -0.601 118.060 118.700 -0.066 0.000 2.166 262 N HA -0.154 4.595 4.740 0.016 0.000 0.186 262 N C 1.772 177.269 175.510 -0.022 0.000 1.019 262 N CA 1.160 54.191 53.050 -0.032 0.000 0.856 262 N CB -0.317 38.155 38.487 -0.026 0.000 0.993 262 N HN 0.099 nan 8.380 nan 0.000 0.426 263 V N 0.221 120.113 119.914 -0.036 0.000 2.295 263 V HA -0.185 3.945 4.120 0.016 0.000 0.246 263 V C 2.329 178.399 176.094 -0.040 0.000 1.049 263 V CA 1.248 63.528 62.300 -0.034 0.000 1.024 263 V CB -0.567 31.227 31.823 -0.047 0.000 0.648 263 V HN 0.081 nan 8.190 nan 0.000 0.447 264 V N -0.357 119.527 119.914 -0.050 0.000 2.295 264 V HA -0.266 3.863 4.120 0.016 0.000 0.246 264 V C 2.431 178.525 176.094 -0.000 0.000 1.049 264 V CA 2.047 64.319 62.300 -0.046 0.000 1.024 264 V CB -0.743 31.073 31.823 -0.012 0.000 0.648 264 V HN 0.501 nan 8.190 nan 0.000 0.447 265 K N 0.046 120.460 120.400 0.024 0.000 2.026 265 K HA -0.210 4.119 4.320 0.016 0.000 0.208 265 K C 2.339 178.979 176.600 0.066 0.000 1.048 265 K CA 1.522 57.845 56.287 0.059 0.000 0.929 265 K CB -0.238 32.295 32.500 0.056 0.000 0.713 265 K HN 0.327 nan 8.250 nan 0.000 0.439 266 K N 0.484 120.910 120.400 0.043 0.000 2.063 266 K HA -0.148 4.181 4.320 0.016 0.000 0.208 266 K C 1.869 178.512 176.600 0.072 0.000 1.048 266 K CA 1.868 58.187 56.287 0.052 0.000 0.928 266 K CB 0.014 32.533 32.500 0.032 0.000 0.713 266 K HN 0.101 nan 8.250 nan 0.000 0.442 267 T N 1.418 116.001 114.554 0.048 0.000 2.812 267 T HA -0.075 4.284 4.350 0.016 0.000 0.264 267 T C 1.677 176.452 174.700 0.125 0.000 1.042 267 T CA 0.662 62.797 62.100 0.057 0.000 1.140 267 T CB -0.058 68.775 68.868 -0.058 0.000 0.870 267 T HN 0.038 nan 8.240 nan 0.000 0.445 268 L N 0.638 121.916 121.223 0.091 0.000 2.083 268 L HA 0.108 4.457 4.340 0.016 0.000 0.209 268 L C 2.220 179.284 176.870 0.322 0.000 1.083 268 L CA 1.188 56.166 54.840 0.229 0.000 0.752 268 L CB -0.860 41.294 42.059 0.160 0.000 0.899 268 L HN 0.265 nan 8.230 nan 0.000 0.433 269 I N -1.255 119.448 120.570 0.223 0.000 2.142 269 I HA -0.332 3.847 4.170 0.016 0.000 0.240 269 I C 2.269 178.487 176.117 0.169 0.000 1.078 269 I CA 1.511 62.931 61.300 0.199 0.000 1.343 269 I CB -0.376 37.710 38.000 0.144 0.000 1.046 269 I HN 0.242 nan 8.210 nan 0.000 0.405 270 T N 1.020 115.671 114.554 0.162 0.000 2.665 270 T HA -0.276 4.083 4.350 0.016 0.000 0.268 270 T C 1.640 176.440 174.700 0.167 0.000 1.035 270 T CA 2.022 64.205 62.100 0.139 0.000 1.151 270 T CB -0.545 68.410 68.868 0.145 0.000 0.862 270 T HN 0.351 nan 8.240 nan 0.000 0.438 271 F N 2.827 122.872 119.950 0.158 0.000 2.075 271 F HA -0.161 4.375 4.527 0.015 0.000 0.297 271 F C 2.401 178.313 175.800 0.187 0.000 1.113 271 F CA 1.475 59.598 58.000 0.205 0.000 1.218 271 F CB -0.902 38.348 39.000 0.416 0.000 0.984 271 F HN 0.061 nan 8.300 nan 0.000 0.472 272 V N -0.360 119.491 119.914 -0.106 0.000 2.407 272 V HA -0.238 3.892 4.120 0.016 0.000 0.248 272 V C 2.060 178.077 176.094 -0.129 0.000 1.055 272 V CA 2.295 64.489 62.300 -0.176 0.000 1.049 272 V CB -1.237 30.714 31.823 0.213 0.000 0.662 272 V HN 0.389 nan 8.190 nan 0.000 0.455 273 N N 0.907 119.564 118.700 -0.071 0.000 2.270 273 N HA -0.105 4.645 4.740 0.016 0.000 0.181 273 N C 1.789 177.203 175.510 -0.159 0.000 1.016 273 N CA 1.703 54.696 53.050 -0.095 0.000 0.870 273 N CB -0.463 38.000 38.487 -0.041 0.000 0.979 273 N HN 0.681 nan 8.380 nan 0.000 0.431 274 K N 0.216 120.472 120.400 -0.239 0.000 2.103 274 K HA -0.166 4.163 4.320 0.016 0.000 0.207 274 K C 1.260 177.579 176.600 -0.469 0.000 1.048 274 K CA 1.295 57.362 56.287 -0.366 0.000 0.930 274 K CB 0.061 32.265 32.500 -0.494 0.000 0.716 274 K HN 0.351 nan 8.250 nan 0.000 0.444 275 H N -0.183 118.756 119.070 -0.218 0.000 2.388 275 H HA 0.035 4.600 4.556 0.015 0.000 0.304 275 H C 2.246 177.458 175.328 -0.194 0.000 1.049 275 H CA 0.840 56.754 56.048 -0.224 0.000 1.371 275 H CB -0.134 29.435 29.762 -0.322 0.000 1.436 275 H HN 0.120 nan 8.280 nan 0.000 0.544 276 L N 1.170 122.332 121.223 -0.103 0.000 2.191 276 L HA -0.163 4.186 4.340 0.016 0.000 0.212 276 L C 1.883 178.663 176.870 -0.150 0.000 1.103 276 L CA 0.698 55.438 54.840 -0.167 0.000 0.769 276 L CB -0.306 41.588 42.059 -0.275 0.000 0.908 276 L HN 0.166 nan 8.230 nan 0.000 0.438 277 N N 0.317 118.941 118.700 -0.126 0.000 2.364 277 N HA -0.155 4.594 4.740 0.016 0.000 0.183 277 N C 1.600 177.069 175.510 -0.069 0.000 1.022 277 N CA 0.971 53.964 53.050 -0.095 0.000 0.883 277 N CB -0.108 38.328 38.487 -0.085 0.000 0.965 277 N HN 0.341 nan 8.380 nan 0.000 0.438 278 K N -0.210 120.151 120.400 -0.065 0.000 2.283 278 K HA 0.022 4.351 4.320 0.016 0.000 0.202 278 K C 0.483 177.070 176.600 -0.021 0.000 1.048 278 K CA 0.647 56.911 56.287 -0.037 0.000 0.948 278 K CB 0.134 32.615 32.500 -0.032 0.000 0.742 278 K HN 0.059 nan 8.250 nan 0.000 0.458 279 L N 0.907 122.109 121.223 -0.034 0.000 2.818 279 L HA 0.149 4.499 4.340 0.016 0.000 0.243 279 L C -0.391 176.467 176.870 -0.019 0.000 1.185 279 L CA 0.082 54.914 54.840 -0.012 0.000 0.988 279 L CB -0.129 41.924 42.059 -0.010 0.000 1.292 279 L HN 0.124 nan 8.230 nan 0.000 0.519 280 N N -0.090 118.591 118.700 -0.032 0.000 2.741 280 N HA -0.198 4.552 4.740 0.016 0.000 0.250 280 N C -0.445 175.036 175.510 -0.048 0.000 1.115 280 N CA 0.826 53.858 53.050 -0.030 0.000 0.724 280 N CB -1.504 36.980 38.487 -0.005 0.000 1.090 280 N HN 0.310 nan 8.380 nan 0.000 0.558 281 L N -0.007 121.151 121.223 -0.108 0.000 2.334 281 L HA 0.569 4.918 4.340 0.016 0.000 0.273 281 L C 0.453 177.183 176.870 -0.233 0.000 1.013 281 L CA -0.485 54.234 54.840 -0.202 0.000 0.816 281 L CB 2.229 44.051 42.059 -0.396 0.000 1.278 281 L HN 0.014 nan 8.230 nan 0.000 0.431 282 E N 0.992 121.062 120.200 -0.217 0.000 2.356 282 E HA 0.555 4.914 4.350 0.016 0.000 0.275 282 E C -1.898 174.638 176.600 -0.107 0.000 0.904 282 E CA -0.626 55.687 56.400 -0.145 0.000 0.757 282 E CB 3.195 32.860 29.700 -0.058 0.000 1.232 282 E HN 0.263 nan 8.360 nan 0.000 0.442 283 V N 2.613 122.482 119.914 -0.075 0.000 2.448 283 V HA 0.237 4.366 4.120 0.016 0.000 0.295 283 V C 0.840 176.953 176.094 0.032 0.000 1.025 283 V CA -0.200 62.092 62.300 -0.013 0.000 0.859 283 V CB 1.516 33.328 31.823 -0.019 0.000 0.988 283 V HN 0.942 nan 8.190 nan 0.000 0.431 284 T N 0.136 114.714 114.554 0.041 0.000 3.010 284 T HA 0.338 4.698 4.350 0.016 0.000 0.257 284 T C 0.284 175.022 174.700 0.064 0.000 1.020 284 T CA -0.027 62.102 62.100 0.048 0.000 0.938 284 T CB 0.358 69.247 68.868 0.035 0.000 1.049 284 T HN 0.556 nan 8.240 nan 0.000 0.522 285 E N 0.467 120.713 120.200 0.076 0.000 2.378 285 E HA 0.375 4.734 4.350 0.016 0.000 0.282 285 E C 0.157 176.838 176.600 0.136 0.000 0.910 285 E CA -0.213 56.241 56.400 0.090 0.000 0.816 285 E CB 1.355 31.092 29.700 0.062 0.000 1.359 285 E HN 0.145 nan 8.360 nan 0.000 0.397 286 L N 2.587 123.929 121.223 0.199 0.000 2.291 286 L HA -0.063 4.287 4.340 0.016 0.000 0.214 286 L C 1.524 178.551 176.870 0.262 0.000 1.120 286 L CA 0.793 55.825 54.840 0.321 0.000 0.799 286 L CB -0.094 42.134 42.059 0.282 0.000 0.925 286 L HN 0.497 nan 8.230 nan 0.000 0.446 287 E N -0.171 120.131 120.200 0.169 0.000 2.150 287 E HA -0.155 4.205 4.350 0.016 0.000 0.193 287 E C 2.045 178.718 176.600 0.121 0.000 0.985 287 E CA 1.918 58.400 56.400 0.136 0.000 0.814 287 E CB -0.012 29.750 29.700 0.104 0.000 0.752 287 E HN 0.552 nan 8.360 nan 0.000 0.466 288 T N -3.676 110.940 114.554 0.102 0.000 2.989 288 T HA 0.088 4.447 4.350 0.016 0.000 0.250 288 T C 1.589 176.307 174.700 0.030 0.000 0.981 288 T CA -0.277 61.861 62.100 0.063 0.000 0.980 288 T CB -0.019 68.870 68.868 0.035 0.000 1.133 288 T HN -0.088 nan 8.240 nan 0.000 0.489 289 Q N -0.174 119.626 119.800 0.000 0.000 2.444 289 Q HA 0.294 4.644 4.340 0.016 0.000 0.206 289 Q C 0.295 176.089 176.000 -0.343 0.000 0.948 289 Q CA 0.537 56.239 55.803 -0.168 0.000 0.946 289 Q CB -0.154 28.488 28.738 -0.160 0.000 1.027 289 Q HN 0.541 nan 8.270 nan 0.000 0.513 290 F N -1.540 118.437 119.950 0.046 0.000 2.706 290 F HA 0.294 4.838 4.527 0.029 0.000 0.308 290 F C 1.796 177.596 175.800 0.001 0.000 1.095 290 F CA -0.029 57.999 58.000 0.047 0.000 1.244 290 F CB 0.218 39.275 39.000 0.095 0.000 1.063 290 F HN 0.005 nan 8.300 nan 0.000 0.582 291 A N 0.549 123.439 122.820 0.116 0.000 1.972 291 A HA -0.212 4.117 4.320 0.016 0.000 0.219 291 A C 1.821 179.409 177.584 0.007 0.000 1.169 291 A CA 2.087 54.162 52.037 0.064 0.000 0.635 291 A CB -0.709 18.323 19.000 0.054 0.000 0.810 291 A HN 0.400 nan 8.150 nan 0.000 0.446 292 D N -2.205 118.180 120.400 -0.025 0.000 2.349 292 D HA 0.244 4.894 4.640 0.016 0.000 0.224 292 D C 1.257 177.553 176.300 -0.006 0.000 1.029 292 D CA 1.039 55.016 54.000 -0.038 0.000 0.879 292 D CB -0.583 40.180 40.800 -0.061 0.000 0.906 292 D HN 0.729 nan 8.370 nan 0.000 0.528 293 G N -0.255 108.555 108.800 0.016 0.000 2.245 293 G HA2 -0.389 3.580 3.960 0.016 0.000 0.264 293 G HA3 -0.389 3.580 3.960 0.016 0.000 0.264 293 G C 1.219 176.167 174.900 0.080 0.000 0.985 293 G CA 0.561 45.688 45.100 0.045 0.000 0.625 293 G HN 0.355 nan 8.290 nan 0.000 0.536 294 V N 0.231 120.187 119.914 0.071 0.000 2.237 294 V HA -0.202 3.928 4.120 0.016 0.000 0.245 294 V C 2.354 178.558 176.094 0.183 0.000 1.046 294 V CA 2.522 64.907 62.300 0.141 0.000 1.007 294 V CB -0.756 31.124 31.823 0.095 0.000 0.638 294 V HN 0.441 nan 8.190 nan 0.000 0.445 295 Y N -0.093 120.241 120.300 0.057 0.000 2.274 295 Y HA -0.091 4.461 4.550 0.003 0.000 0.290 295 Y C 2.293 178.299 175.900 0.177 0.000 1.145 295 Y CA 0.528 58.665 58.100 0.061 0.000 1.203 295 Y CB -0.995 37.387 38.460 -0.131 0.000 0.984 295 Y HN 0.178 nan 8.280 nan 0.000 0.533 296 L N -1.371 120.089 121.223 0.396 0.000 2.017 296 L HA -0.214 4.135 4.340 0.016 0.000 0.208 296 L C 2.387 179.274 176.870 0.028 0.000 1.073 296 L CA 0.994 55.971 54.840 0.228 0.000 0.745 296 L CB -0.916 41.251 42.059 0.179 0.000 0.894 296 L HN -0.005 nan 8.230 nan 0.000 0.432 297 V N 0.272 120.143 119.914 -0.072 0.000 2.287 297 V HA -0.320 3.810 4.120 0.016 0.000 0.248 297 V C 2.399 178.343 176.094 -0.251 0.000 1.053 297 V CA 1.902 64.033 62.300 -0.283 0.000 1.027 297 V CB -0.488 30.960 31.823 -0.626 0.000 0.646 297 V HN 0.355 nan 8.190 nan 0.000 0.447 298 L N -0.971 120.167 121.223 -0.143 0.000 2.083 298 L HA -0.168 4.181 4.340 0.016 0.000 0.209 298 L C 2.429 179.226 176.870 -0.122 0.000 1.083 298 L CA 1.004 55.800 54.840 -0.073 0.000 0.752 298 L CB -0.600 41.493 42.059 0.056 0.000 0.899 298 L HN 0.325 nan 8.230 nan 0.000 0.433 299 L N -0.697 120.470 121.223 -0.093 0.000 2.083 299 L HA -0.187 4.162 4.340 0.016 0.000 0.209 299 L C 2.467 179.153 176.870 -0.306 0.000 1.083 299 L CA 1.722 56.463 54.840 -0.164 0.000 0.752 299 L CB -0.367 41.659 42.059 -0.055 0.000 0.899 299 L HN 0.170 nan 8.230 nan 0.000 0.433 300 M N -0.849 118.586 119.600 -0.275 0.000 2.132 300 M HA -0.043 4.447 4.480 0.016 0.000 0.263 300 M C 2.312 178.251 176.300 -0.602 0.000 1.065 300 M CA 1.512 56.595 55.300 -0.363 0.000 1.122 300 M CB -2.189 30.282 32.600 -0.216 0.000 1.365 300 M HN 0.362 nan 8.290 nan 0.000 0.411 301 G N 0.334 108.811 108.800 -0.538 0.000 2.440 301 G HA2 -0.183 3.786 3.960 0.016 0.000 0.218 301 G HA3 -0.183 3.786 3.960 0.016 0.000 0.218 301 G C 1.511 175.990 174.900 -0.701 0.000 1.154 301 G CA 0.570 45.212 45.100 -0.763 0.000 0.767 301 G HN 0.294 nan 8.290 nan 0.000 0.552 302 L N 0.200 121.133 121.223 -0.482 0.000 2.046 302 L HA 0.107 4.457 4.340 0.016 0.000 0.208 302 L C 2.889 179.443 176.870 -0.526 0.000 1.077 302 L CA 1.111 55.701 54.840 -0.418 0.000 0.747 302 L CB -0.807 41.070 42.059 -0.303 0.000 0.896 302 L HN 0.207 nan 8.230 nan 0.000 0.432 303 L N -1.502 119.310 121.223 -0.686 0.000 2.127 303 L HA -0.056 4.294 4.340 0.016 0.000 0.203 303 L C 2.200 178.649 176.870 -0.703 0.000 1.080 303 L CA 0.628 54.950 54.840 -0.863 0.000 0.768 303 L CB -0.327 40.934 42.059 -1.330 0.000 0.924 303 L HN 0.196 nan 8.230 nan 0.000 0.444 304 E N 0.331 120.127 120.200 -0.674 0.000 2.442 304 E HA 0.044 4.403 4.350 0.016 0.000 0.195 304 E C 0.983 177.361 176.600 -0.370 0.000 1.030 304 E CA 0.679 56.841 56.400 -0.396 0.000 0.869 304 E CB 0.338 29.884 29.700 -0.257 0.000 0.857 304 E HN 0.440 nan 8.360 nan 0.000 0.505 305 G N 1.832 110.312 108.800 -0.534 0.000 2.341 305 G HA2 -0.261 3.709 3.960 0.016 0.000 0.278 305 G HA3 -0.261 3.709 3.960 0.016 0.000 0.278 305 G C -0.364 174.335 174.900 -0.335 0.000 1.111 305 G CA 0.662 45.528 45.100 -0.389 0.000 0.982 305 G HN 0.305 nan 8.290 nan 0.000 0.502 306 Y N -2.737 117.378 120.300 -0.308 0.000 2.562 306 Y HA 0.771 5.331 4.550 0.016 0.000 0.345 306 Y C -0.255 175.440 175.900 -0.341 0.000 1.045 306 Y CA -2.801 55.115 58.100 -0.306 0.000 1.028 306 Y CB 0.963 39.356 38.460 -0.113 0.000 1.297 306 Y HN 0.016 nan 8.280 nan 0.000 0.463 307 F N 1.822 121.906 119.950 0.223 0.000 2.445 307 F HA 0.445 4.981 4.527 0.014 0.000 0.359 307 F C -0.020 175.918 175.800 0.230 0.000 1.101 307 F CA -0.952 57.145 58.000 0.162 0.000 1.177 307 F CB 0.938 40.001 39.000 0.104 0.000 1.110 307 F HN 0.248 nan 8.300 nan 0.000 0.522 308 V N 5.951 126.092 119.914 0.378 0.000 2.427 308 V HA 0.183 4.312 4.120 0.016 0.000 0.268 308 V C -1.745 174.534 176.094 0.308 0.000 1.046 308 V CA -1.709 60.799 62.300 0.346 0.000 0.970 308 V CB 0.126 32.121 31.823 0.287 0.000 1.001 308 V HN 0.527 nan 8.190 nan 0.000 0.476 309 P HA 0.148 nan 4.420 nan 0.000 0.268 309 P C 0.863 178.089 177.300 -0.123 0.000 1.204 309 P CA -0.117 62.937 63.100 -0.076 0.000 0.768 309 P CB 1.168 32.630 31.700 -0.397 0.000 0.842 310 L N 2.067 123.195 121.223 -0.157 0.000 2.217 310 L HA -0.141 4.209 4.340 0.016 0.000 0.211 310 L C 2.518 179.123 176.870 -0.441 0.000 1.107 310 L CA 0.933 55.569 54.840 -0.339 0.000 0.783 310 L CB -0.948 40.959 42.059 -0.252 0.000 0.919 310 L HN 0.622 nan 8.230 nan 0.000 0.442 311 H N -2.571 116.378 119.070 -0.201 0.000 2.545 311 H HA -0.043 4.523 4.556 0.016 0.000 0.282 311 H C 1.981 177.142 175.328 -0.279 0.000 1.020 311 H CA 0.972 56.880 56.048 -0.232 0.000 1.243 311 H CB 0.120 29.795 29.762 -0.145 0.000 1.377 311 H HN 0.141 nan 8.280 nan 0.000 0.581 312 S N -0.322 115.129 115.700 -0.415 0.000 2.575 312 S HA 0.195 4.674 4.470 0.016 0.000 0.215 312 S C 0.115 174.456 174.600 -0.433 0.000 0.966 312 S CA -0.319 57.648 58.200 -0.388 0.000 0.911 312 S CB -0.234 62.756 63.200 -0.351 0.000 0.780 312 S HN 0.515 nan 8.310 nan 0.000 0.514 313 F N -2.009 117.635 119.950 -0.511 0.000 2.923 313 F HA 0.651 5.185 4.527 0.012 0.000 0.323 313 F C -1.872 173.606 175.800 -0.537 0.000 1.189 313 F CA -1.778 55.948 58.000 -0.457 0.000 0.930 313 F CB 0.666 39.634 39.000 -0.052 0.000 1.414 313 F HN -0.210 nan 8.300 nan 0.000 0.496 314 F N 2.520 122.469 119.950 -0.001 0.000 2.325 314 F HA 0.438 4.973 4.527 0.014 0.000 0.369 314 F C 0.727 176.475 175.800 -0.086 0.000 1.095 314 F CA -0.573 57.364 58.000 -0.106 0.000 1.082 314 F CB 1.472 40.464 39.000 -0.014 0.000 1.289 314 F HN 0.519 nan 8.300 nan 0.000 0.462 315 L N 2.323 123.432 121.223 -0.190 0.000 2.141 315 L HA -0.042 4.308 4.340 0.016 0.000 0.209 315 L C 1.486 178.386 176.870 0.049 0.000 1.094 315 L CA 1.639 56.438 54.840 -0.069 0.000 0.763 315 L CB -0.150 41.801 42.059 -0.180 0.000 0.908 315 L HN 0.635 nan 8.230 nan 0.000 0.437 316 T N -1.779 112.806 114.554 0.052 0.000 3.401 316 T HA 0.448 4.807 4.350 0.016 0.000 0.341 316 T C -2.534 172.195 174.700 0.049 0.000 1.674 316 T CA -1.726 60.399 62.100 0.041 0.000 1.600 316 T CB 0.157 69.037 68.868 0.020 0.000 0.974 316 T HN 0.002 nan 8.240 nan 0.000 0.672 317 P HA 0.255 nan 4.420 nan 0.000 0.271 317 P C -0.133 177.134 177.300 -0.055 0.000 1.220 317 P CA 0.053 63.140 63.100 -0.021 0.000 0.768 317 P CB 0.997 32.690 31.700 -0.012 0.000 0.848 318 D N 0.074 120.415 120.400 -0.098 0.000 2.433 318 D HA 0.047 4.697 4.640 0.016 0.000 0.211 318 D C 0.041 176.303 176.300 -0.063 0.000 1.114 318 D CA -0.162 53.799 54.000 -0.064 0.000 0.837 318 D CB 0.075 40.843 40.800 -0.053 0.000 0.984 318 D HN 0.296 nan 8.370 nan 0.000 0.505 319 S N -1.692 113.952 115.700 -0.092 0.000 2.618 319 S HA 0.400 4.880 4.470 0.016 0.000 0.277 319 S C 0.310 174.905 174.600 -0.008 0.000 1.138 319 S CA -0.894 57.283 58.200 -0.038 0.000 0.844 319 S CB 0.683 63.846 63.200 -0.061 0.000 1.127 319 S HN -0.087 nan 8.310 nan 0.000 0.474 320 F N 1.920 121.823 119.950 -0.078 0.000 2.120 320 F HA -0.064 4.470 4.527 0.012 0.000 0.300 320 F C 1.969 177.725 175.800 -0.073 0.000 1.095 320 F CA 2.356 60.319 58.000 -0.061 0.000 1.249 320 F CB -0.421 38.553 39.000 -0.043 0.000 0.995 320 F HN 0.755 nan 8.300 nan 0.000 0.480 321 E N 0.276 120.449 120.200 -0.045 0.000 2.077 321 E HA -0.230 4.130 4.350 0.016 0.000 0.193 321 E C 2.217 178.668 176.600 -0.249 0.000 0.989 321 E CA 1.737 58.054 56.400 -0.137 0.000 0.800 321 E CB -0.482 29.197 29.700 -0.035 0.000 0.746 321 E HN 0.583 nan 8.360 nan 0.000 0.452 322 Q N 0.237 119.837 119.800 -0.333 0.000 2.119 322 Q HA -0.092 4.257 4.340 0.016 0.000 0.201 322 Q C 1.966 177.836 176.000 -0.217 0.000 0.972 322 Q CA 1.062 56.547 55.803 -0.530 0.000 0.847 322 Q CB -0.063 28.159 28.738 -0.859 0.000 0.903 322 Q HN 0.208 nan 8.270 nan 0.000 0.433 323 K N 0.051 120.325 120.400 -0.210 0.000 2.057 323 K HA -0.088 4.242 4.320 0.016 0.000 0.206 323 K C 2.123 178.599 176.600 -0.207 0.000 1.050 323 K CA 1.105 57.298 56.287 -0.157 0.000 0.935 323 K CB -0.073 32.322 32.500 -0.174 0.000 0.715 323 K HN -0.008 nan 8.250 nan 0.000 0.439 324 V N 2.129 121.822 119.914 -0.367 0.000 2.287 324 V HA -0.265 3.864 4.120 0.016 0.000 0.248 324 V C 2.243 178.241 176.094 -0.159 0.000 1.053 324 V CA 1.707 63.802 62.300 -0.342 0.000 1.027 324 V CB -0.442 31.115 31.823 -0.443 0.000 0.646 324 V HN 0.274 nan 8.190 nan 0.000 0.447 325 L N 0.067 121.253 121.223 -0.061 0.000 2.083 325 L HA -0.172 4.177 4.340 0.016 0.000 0.209 325 L C 2.463 179.426 176.870 0.156 0.000 1.083 325 L CA 1.408 56.298 54.840 0.083 0.000 0.752 325 L CB -0.746 41.438 42.059 0.209 0.000 0.899 325 L HN 0.385 nan 8.230 nan 0.000 0.433 326 N N -0.010 118.797 118.700 0.178 0.000 2.084 326 N HA -0.165 4.584 4.740 0.016 0.000 0.190 326 N C 1.905 177.443 175.510 0.047 0.000 1.030 326 N CA 1.856 55.030 53.050 0.207 0.000 0.849 326 N CB -0.649 37.974 38.487 0.227 0.000 1.012 326 N HN 0.373 nan 8.380 nan 0.000 0.423 327 V N -1.617 118.225 119.914 -0.121 0.000 2.548 327 V HA -0.040 4.089 4.120 0.016 0.000 0.249 327 V C 2.017 177.749 176.094 -0.605 0.000 1.055 327 V CA 1.650 63.718 62.300 -0.387 0.000 1.065 327 V CB -0.763 30.773 31.823 -0.478 0.000 0.681 327 V HN 0.085 nan 8.190 nan 0.000 0.462 328 S N 0.474 115.993 115.700 -0.301 0.000 2.383 328 S HA -0.050 4.429 4.470 0.016 0.000 0.227 328 S C 1.654 176.300 174.600 0.076 0.000 1.026 328 S CA 1.701 59.825 58.200 -0.127 0.000 0.981 328 S CB -0.593 62.603 63.200 -0.007 0.000 0.818 328 S HN 0.693 nan 8.310 nan 0.000 0.472 329 F N 2.796 122.717 119.950 -0.049 0.000 2.146 329 F HA 0.023 4.559 4.527 0.014 0.000 0.298 329 F C 2.348 178.152 175.800 0.007 0.000 1.096 329 F CA 0.627 58.625 58.000 -0.003 0.000 1.275 329 F CB -0.931 38.072 39.000 0.005 0.000 1.008 329 F HN 0.172 nan 8.300 nan 0.000 0.480 330 A N -0.131 122.595 122.820 -0.156 0.000 1.933 330 A HA -0.158 4.171 4.320 0.016 0.000 0.218 330 A C 2.111 179.745 177.584 0.084 0.000 1.175 330 A CA 1.454 53.399 52.037 -0.153 0.000 0.628 330 A CB -1.317 17.648 19.000 -0.058 0.000 0.814 330 A HN 0.366 nan 8.150 nan 0.000 0.444 331 F N 0.065 119.973 119.950 -0.069 0.000 2.146 331 F HA -0.080 4.456 4.527 0.015 0.000 0.298 331 F C 2.324 178.100 175.800 -0.040 0.000 1.096 331 F CA 1.014 58.993 58.000 -0.035 0.000 1.275 331 F CB -0.996 38.002 39.000 -0.002 0.000 1.008 331 F HN 0.451 nan 8.300 nan 0.000 0.480 332 E N 0.434 120.729 120.200 0.159 0.000 2.077 332 E HA -0.202 4.157 4.350 0.016 0.000 0.193 332 E C 2.289 178.879 176.600 -0.016 0.000 0.989 332 E CA 1.071 57.515 56.400 0.074 0.000 0.800 332 E CB -0.181 29.589 29.700 0.117 0.000 0.746 332 E HN 0.352 nan 8.360 nan 0.000 0.452 333 L N 0.006 121.146 121.223 -0.138 0.000 2.141 333 L HA -0.156 4.194 4.340 0.016 0.000 0.209 333 L C 2.649 179.520 176.870 0.001 0.000 1.094 333 L CA 0.722 55.489 54.840 -0.122 0.000 0.763 333 L CB -0.283 41.624 42.059 -0.252 0.000 0.908 333 L HN 0.254 nan 8.230 nan 0.000 0.437 334 M N -0.790 118.822 119.600 0.020 0.000 2.086 334 M HA -0.253 4.237 4.480 0.016 0.000 0.261 334 M C 2.344 178.665 176.300 0.035 0.000 1.067 334 M CA 1.880 57.211 55.300 0.051 0.000 1.116 334 M CB -0.403 32.217 32.600 0.033 0.000 1.348 334 M HN 0.236 nan 8.290 nan 0.000 0.407 335 Q N 0.106 119.917 119.800 0.018 0.000 2.170 335 Q HA -0.176 4.174 4.340 0.016 0.000 0.203 335 Q C 1.474 177.485 176.000 0.018 0.000 0.976 335 Q CA 1.071 56.879 55.803 0.010 0.000 0.858 335 Q CB -0.229 28.517 28.738 0.013 0.000 0.907 335 Q HN 0.488 nan 8.270 nan 0.000 0.433 336 D N 0.003 120.417 120.400 0.024 0.000 2.218 336 D HA -0.098 4.552 4.640 0.016 0.000 0.204 336 D C 1.726 178.054 176.300 0.047 0.000 0.976 336 D CA 1.280 55.295 54.000 0.025 0.000 0.853 336 D CB -0.338 40.466 40.800 0.007 0.000 0.939 336 D HN 0.380 nan 8.370 nan 0.000 0.481 337 G N -1.104 107.741 108.800 0.075 0.000 2.920 337 G HA2 0.279 4.248 3.960 0.016 0.000 0.208 337 G HA3 0.279 4.248 3.960 0.016 0.000 0.208 337 G C 1.169 176.093 174.900 0.040 0.000 1.159 337 G CA 0.516 45.679 45.100 0.105 0.000 0.784 337 G HN 0.450 nan 8.290 nan 0.000 0.535 338 G N -0.787 108.019 108.800 0.010 0.000 2.192 338 G HA2 -0.207 3.762 3.960 0.016 0.000 0.193 338 G HA3 -0.207 3.762 3.960 0.016 0.000 0.193 338 G C 0.306 175.180 174.900 -0.045 0.000 0.999 338 G CA -0.154 44.932 45.100 -0.023 0.000 0.659 338 G HN 0.376 nan 8.290 nan 0.000 0.503 339 L N 1.305 122.503 121.223 -0.041 0.000 2.417 339 L HA 0.410 4.759 4.340 0.016 0.000 0.268 339 L C 1.210 178.047 176.870 -0.055 0.000 1.158 339 L CA -0.486 54.318 54.840 -0.060 0.000 0.819 339 L CB 0.884 42.909 42.059 -0.057 0.000 1.112 339 L HN 0.348 nan 8.230 nan 0.000 0.458 340 E N 2.840 123.002 120.200 -0.063 0.000 2.458 340 E HA -0.095 4.264 4.350 0.016 0.000 0.264 340 E C -0.055 176.497 176.600 -0.081 0.000 1.097 340 E CA -0.229 56.135 56.400 -0.059 0.000 0.973 340 E CB 0.560 30.227 29.700 -0.055 0.000 0.963 340 E HN 0.350 nan 8.360 nan 0.000 0.451 341 K N 4.070 124.428 120.400 -0.069 0.000 2.466 341 K HA 0.030 4.360 4.320 0.016 0.000 0.278 341 K C -2.305 174.194 176.600 -0.167 0.000 1.048 341 K CA -1.086 55.145 56.287 -0.093 0.000 1.088 341 K CB 0.245 32.719 32.500 -0.044 0.000 0.884 341 K HN 0.185 nan 8.250 nan 0.000 0.478 342 P HA -0.081 nan 4.420 nan 0.000 0.266 342 P C 0.038 177.181 177.300 -0.262 0.000 1.193 342 P CA -0.077 62.756 63.100 -0.445 0.000 0.770 342 P CB 0.581 31.609 31.700 -1.120 0.000 0.836 343 K N 1.800 122.094 120.400 -0.176 0.000 2.062 343 K HA 0.054 4.383 4.320 0.016 0.000 0.205 343 K C -1.235 175.338 176.600 -0.045 0.000 1.051 343 K CA 1.095 57.332 56.287 -0.082 0.000 0.941 343 K CB -1.758 30.713 32.500 -0.048 0.000 0.719 343 K HN 0.563 nan 8.250 nan 0.000 0.440 344 P HA 0.115 nan 4.420 nan 0.000 0.274 344 P C -0.458 176.939 177.300 0.161 0.000 1.237 344 P CA -0.045 63.086 63.100 0.052 0.000 0.793 344 P CB 0.621 32.367 31.700 0.077 0.000 0.977 345 R N 2.159 122.751 120.500 0.153 0.000 2.539 345 R HA 0.160 4.509 4.340 0.016 0.000 0.275 345 R C -1.515 174.913 176.300 0.213 0.000 1.077 345 R CA -1.345 54.865 56.100 0.183 0.000 1.097 345 R CB -0.481 29.887 30.300 0.113 0.000 1.018 345 R HN 0.342 nan 8.270 nan 0.000 0.483 346 P HA -0.184 nan 4.420 nan 0.000 0.218 346 P C 0.302 177.552 177.300 -0.084 0.000 1.146 346 P CA 1.270 64.293 63.100 -0.129 0.000 0.813 346 P CB 0.283 31.829 31.700 -0.257 0.000 0.778 347 E N -0.681 119.519 120.200 -0.002 0.000 2.153 347 E HA -0.162 4.197 4.350 0.016 0.000 0.194 347 E C 1.660 178.326 176.600 0.109 0.000 0.988 347 E CA 1.045 57.485 56.400 0.066 0.000 0.811 347 E CB -0.749 29.071 29.700 0.200 0.000 0.746 347 E HN 0.299 nan 8.360 nan 0.000 0.466 348 D N 0.165 120.621 120.400 0.093 0.000 2.144 348 D HA -0.140 4.509 4.640 0.016 0.000 0.199 348 D C 1.773 178.117 176.300 0.074 0.000 0.984 348 D CA 0.764 54.813 54.000 0.082 0.000 0.834 348 D CB -0.022 40.820 40.800 0.071 0.000 0.955 348 D HN 0.158 nan 8.370 nan 0.000 0.465 349 I N 0.672 121.284 120.570 0.070 0.000 2.163 349 I HA -0.154 4.026 4.170 0.016 0.000 0.240 349 I C 2.626 178.775 176.117 0.052 0.000 1.081 349 I CA 0.644 61.982 61.300 0.064 0.000 1.353 349 I CB -1.225 36.801 38.000 0.043 0.000 1.054 349 I HN -0.068 nan 8.210 nan 0.000 0.407 350 V N 1.786 121.707 119.914 0.012 0.000 2.626 350 V HA -0.172 3.958 4.120 0.016 0.000 0.252 350 V C 1.814 177.980 176.094 0.120 0.000 1.067 350 V CA 1.652 63.966 62.300 0.023 0.000 1.081 350 V CB -0.613 31.137 31.823 -0.123 0.000 0.686 350 V HN 0.398 nan 8.190 nan 0.000 0.468 351 N N -0.425 118.361 118.700 0.143 0.000 2.515 351 N HA 0.001 4.751 4.740 0.016 0.000 0.191 351 N C 0.772 176.334 175.510 0.087 0.000 1.182 351 N CA 0.932 54.062 53.050 0.134 0.000 0.879 351 N CB -0.660 37.903 38.487 0.127 0.000 0.984 351 N HN 0.620 nan 8.380 nan 0.000 0.453 352 C N 0.867 120.216 119.300 0.083 0.000 4.432 352 C HA -0.214 4.255 4.460 0.016 0.000 0.294 352 C C 0.241 175.270 174.990 0.065 0.000 1.398 352 C CA -0.597 58.468 59.018 0.078 0.000 1.988 352 C CB -2.627 25.157 27.740 0.073 0.000 1.251 352 C HN 0.471 nan 8.230 nan 0.000 0.791 353 D N -0.170 120.259 120.400 0.049 0.000 2.358 353 D HA 0.344 4.994 4.640 0.016 0.000 0.258 353 D C 0.822 177.124 176.300 0.003 0.000 1.223 353 D CA -0.256 53.753 54.000 0.014 0.000 0.886 353 D CB 0.536 41.332 40.800 -0.006 0.000 1.120 353 D HN 0.266 nan 8.370 nan 0.000 0.482 354 L N 5.042 126.274 121.223 0.015 0.000 2.093 354 L HA -0.026 4.324 4.340 0.016 0.000 0.208 354 L C 2.023 178.875 176.870 -0.030 0.000 1.085 354 L CA 1.692 56.570 54.840 0.063 0.000 0.755 354 L CB -0.434 41.744 42.059 0.198 0.000 0.904 354 L HN 0.478 nan 8.230 nan 0.000 0.435 355 K N -1.077 119.175 120.400 -0.246 0.000 2.032 355 K HA -0.153 4.176 4.320 0.016 0.000 0.209 355 K C 2.075 178.478 176.600 -0.329 0.000 1.048 355 K CA 1.673 57.703 56.287 -0.429 0.000 0.927 355 K CB -0.085 32.040 32.500 -0.625 0.000 0.712 355 K HN 0.371 nan 8.250 nan 0.000 0.441 356 S N -0.013 115.568 115.700 -0.199 0.000 2.368 356 S HA -0.123 4.356 4.470 0.016 0.000 0.225 356 S C 1.875 176.409 174.600 -0.110 0.000 1.030 356 S CA 1.823 59.947 58.200 -0.127 0.000 0.999 356 S CB -0.358 62.822 63.200 -0.032 0.000 0.844 356 S HN 0.428 nan 8.310 nan 0.000 0.459 357 T N 2.905 117.416 114.554 -0.071 0.000 2.777 357 T HA 0.078 4.437 4.350 0.016 0.000 0.266 357 T C 1.757 176.382 174.700 -0.124 0.000 1.040 357 T CA 0.864 62.937 62.100 -0.045 0.000 1.141 357 T CB -0.393 68.501 68.868 0.043 0.000 0.868 357 T HN 0.253 nan 8.240 nan 0.000 0.444 358 L N 0.325 121.436 121.223 -0.186 0.000 2.083 358 L HA -0.067 4.282 4.340 0.016 0.000 0.209 358 L C 2.901 179.466 176.870 -0.508 0.000 1.083 358 L CA 1.337 56.006 54.840 -0.285 0.000 0.752 358 L CB -0.493 41.407 42.059 -0.266 0.000 0.899 358 L HN 0.169 nan 8.230 nan 0.000 0.433 359 R N -0.504 119.575 120.500 -0.702 0.000 2.073 359 R HA -0.126 4.224 4.340 0.016 0.000 0.234 359 R C 2.294 178.509 176.300 -0.141 0.000 1.134 359 R CA 1.273 57.067 56.100 -0.509 0.000 0.952 359 R CB -0.579 29.497 30.300 -0.373 0.000 0.850 359 R HN 0.134 nan 8.270 nan 0.000 0.433 360 V N 1.686 121.519 119.914 -0.135 0.000 2.255 360 V HA -0.259 3.870 4.120 0.016 0.000 0.247 360 V C 2.348 178.427 176.094 -0.025 0.000 1.051 360 V CA 1.810 64.065 62.300 -0.075 0.000 1.018 360 V CB -0.444 31.371 31.823 -0.013 0.000 0.641 360 V HN 0.300 nan 8.190 nan 0.000 0.445 361 L N -1.440 119.757 121.223 -0.044 0.000 2.083 361 L HA -0.211 4.139 4.340 0.016 0.000 0.209 361 L C 2.497 179.453 176.870 0.143 0.000 1.083 361 L CA 1.900 56.759 54.840 0.031 0.000 0.752 361 L CB -0.699 41.334 42.059 -0.043 0.000 0.899 361 L HN 0.428 nan 8.230 nan 0.000 0.433 362 Y N 1.420 121.728 120.300 0.014 0.000 2.242 362 Y HA -0.208 4.350 4.550 0.014 0.000 0.291 362 Y C 2.420 178.388 175.900 0.113 0.000 1.137 362 Y CA 1.475 59.621 58.100 0.078 0.000 1.181 362 Y CB -0.241 38.356 38.460 0.230 0.000 0.989 362 Y HN 0.209 nan 8.280 nan 0.000 0.527 363 N N 0.253 118.938 118.700 -0.025 0.000 2.244 363 N HA -0.127 4.623 4.740 0.016 0.000 0.183 363 N C 1.889 177.335 175.510 -0.106 0.000 1.016 363 N CA 1.393 54.368 53.050 -0.125 0.000 0.866 363 N CB -0.413 38.045 38.487 -0.049 0.000 0.980 363 N HN 0.413 nan 8.380 nan 0.000 0.430 364 L N -0.657 120.577 121.223 0.019 0.000 2.072 364 L HA -0.081 4.268 4.340 0.016 0.000 0.205 364 L C 2.140 179.010 176.870 -0.001 0.000 1.079 364 L CA 0.787 55.740 54.840 0.189 0.000 0.752 364 L CB -0.496 41.772 42.059 0.348 0.000 0.906 364 L HN 0.046 nan 8.230 nan 0.000 0.436 365 F N 0.941 120.578 119.950 -0.522 0.000 2.091 365 F HA -0.296 4.241 4.527 0.016 0.000 0.299 365 F C 2.457 177.897 175.800 -0.600 0.000 1.103 365 F CA 2.230 59.601 58.000 -1.048 0.000 1.228 365 F CB -0.329 38.200 39.000 -0.786 0.000 0.984 365 F HN -0.083 nan 8.300 nan 0.000 0.477 366 T N 0.073 114.389 114.554 -0.397 0.000 2.812 366 T HA -0.184 4.176 4.350 0.016 0.000 0.264 366 T C 1.894 176.365 174.700 -0.382 0.000 1.042 366 T CA 1.613 63.468 62.100 -0.407 0.000 1.140 366 T CB -0.235 68.367 68.868 -0.443 0.000 0.870 366 T HN 0.235 nan 8.240 nan 0.000 0.445 367 K N -0.024 120.146 120.400 -0.384 0.000 2.057 367 K HA -0.047 4.283 4.320 0.016 0.000 0.206 367 K C 0.631 176.884 176.600 -0.577 0.000 1.050 367 K CA 1.306 57.280 56.287 -0.521 0.000 0.935 367 K CB -0.034 32.046 32.500 -0.701 0.000 0.715 367 K HN 0.358 nan 8.250 nan 0.000 0.439 368 Y N 0.199 120.389 120.300 -0.182 0.000 2.720 368 Y HA 0.305 4.864 4.550 0.016 0.000 0.277 368 Y C 1.356 177.198 175.900 -0.096 0.000 1.144 368 Y CA -0.564 57.477 58.100 -0.099 0.000 1.221 368 Y CB 0.301 38.754 38.460 -0.011 0.000 1.163 368 Y HN 0.011 nan 8.280 nan 0.000 0.537 369 R N 0.951 121.325 120.500 -0.209 0.000 2.117 369 R HA -0.219 4.130 4.340 0.016 0.000 0.243 369 R C 0.566 176.814 176.300 -0.087 0.000 1.143 369 R CA 2.249 58.155 56.100 -0.324 0.000 0.968 369 R CB -0.082 29.942 30.300 -0.460 0.000 0.863 369 R HN 0.523 nan 8.270 nan 0.000 0.444 370 N N -0.694 117.986 118.700 -0.033 0.000 2.353 370 N HA 0.054 4.803 4.740 0.016 0.000 0.185 370 N C -0.521 175.027 175.510 0.063 0.000 1.098 370 N CA -0.335 52.718 53.050 0.005 0.000 0.872 370 N CB 0.760 39.234 38.487 -0.021 0.000 0.970 370 N HN -0.096 nan 8.380 nan 0.000 0.467 371 V N 2.382 122.372 119.914 0.127 0.000 2.493 371 V HA -0.031 4.098 4.120 0.016 0.000 0.292 371 V C 0.653 176.866 176.094 0.198 0.000 1.016 371 V CA 0.371 62.757 62.300 0.142 0.000 1.097 371 V CB 0.393 32.269 31.823 0.089 0.000 0.947 371 V HN 0.223 nan 8.190 nan 0.000 0.479 372 E N 0.000 120.264 120.200 0.106 0.000 2.725 372 E HA 0.000 4.359 4.350 0.016 0.000 0.291 372 E CA 0.000 56.438 56.400 0.064 0.000 0.976 372 E CB 0.000 29.716 29.700 0.027 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440