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 2acl_1_A DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVEX XXXXXXXXXX XXXXXXXXDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASFS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE HLFFFKLIGD TPIDTFLMEM LEA 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.611 174.600 0.018 0.000 1.055 225 S CA 0.000 58.209 58.200 0.014 0.000 1.107 225 S CB 0.000 63.209 63.200 0.015 0.000 0.593 226 A N 3.370 126.198 122.820 0.014 0.000 5.123 226 A HA -0.436 3.884 4.320 0.000 0.000 0.337 226 A C 1.472 179.072 177.584 0.027 0.000 1.775 226 A CA 2.004 54.051 52.037 0.017 0.000 0.704 226 A CB -2.036 16.975 19.000 0.017 0.000 1.426 226 A HN 0.512 nan 8.150 nan 0.000 0.391 227 N N 0.997 119.718 118.700 0.035 0.000 2.322 227 N HA -0.188 4.552 4.740 0.000 0.000 0.189 227 N C 1.521 177.057 175.510 0.042 0.000 1.012 227 N CA 1.910 54.986 53.050 0.044 0.000 0.880 227 N CB -0.390 38.125 38.487 0.047 0.000 0.967 227 N HN 0.784 nan 8.380 nan 0.000 0.439 228 E N -0.423 119.799 120.200 0.037 0.000 2.268 228 E HA -0.113 4.237 4.350 0.000 0.000 0.195 228 E C 0.709 177.345 176.600 0.060 0.000 0.995 228 E CA 0.629 57.052 56.400 0.039 0.000 0.836 228 E CB 0.076 29.794 29.700 0.031 0.000 0.763 228 E HN 0.392 nan 8.360 nan 0.000 0.491 229 D N -0.477 119.958 120.400 0.059 0.000 2.327 229 D HA 0.040 4.680 4.640 0.000 0.000 0.205 229 D C 0.435 176.817 176.300 0.136 0.000 0.989 229 D CA 0.552 54.604 54.000 0.088 0.000 0.873 229 D CB 0.533 41.331 40.800 -0.004 0.000 0.955 229 D HN 0.047 nan 8.370 nan 0.000 0.515 230 M N 1.025 120.678 119.600 0.089 0.000 2.353 230 M HA 0.269 4.749 4.480 0.000 0.000 0.218 230 M C -2.739 173.601 176.300 0.067 0.000 1.044 230 M CA -2.163 53.196 55.300 0.098 0.000 0.615 230 M CB 1.476 34.118 32.600 0.069 0.000 1.531 230 M HN -0.368 nan 8.290 nan 0.000 0.378 231 P HA -0.055 nan 4.420 nan 0.000 0.255 231 P C 1.350 178.662 177.300 0.020 0.000 1.173 231 P CA 0.203 63.323 63.100 0.033 0.000 0.780 231 P CB 0.154 31.864 31.700 0.018 0.000 0.758 232 V N 1.494 121.419 119.914 0.018 0.000 2.913 232 V HA -0.190 3.930 4.120 0.000 0.000 0.260 232 V C 1.553 177.632 176.094 -0.025 0.000 1.098 232 V CA 1.487 63.772 62.300 -0.024 0.000 1.121 232 V CB -1.137 30.649 31.823 -0.062 0.000 0.714 232 V HN 0.262 nan 8.190 nan 0.000 0.487 233 E N 0.346 120.548 120.200 0.003 0.000 2.112 233 E HA -0.024 4.326 4.350 0.000 0.000 0.190 233 E C 2.400 178.997 176.600 -0.005 0.000 0.979 233 E CA 0.681 57.085 56.400 0.006 0.000 0.814 233 E CB -0.219 29.490 29.700 0.014 0.000 0.762 233 E HN 0.413 nan 8.360 nan 0.000 0.460 234 R N 0.387 120.880 120.500 -0.011 0.000 2.081 234 R HA -0.058 4.282 4.340 0.000 0.000 0.235 234 R C 2.325 178.601 176.300 -0.041 0.000 1.131 234 R CA 1.004 57.089 56.100 -0.026 0.000 0.960 234 R CB -0.698 29.583 30.300 -0.031 0.000 0.856 234 R HN 0.300 nan 8.270 nan 0.000 0.436 235 I N 1.045 121.592 120.570 -0.038 0.000 2.179 235 I HA -0.259 3.911 4.170 0.000 0.000 0.242 235 I C 2.485 178.601 176.117 -0.002 0.000 1.088 235 I CA 0.830 62.105 61.300 -0.042 0.000 1.357 235 I CB -0.338 37.650 38.000 -0.021 0.000 1.051 235 I HN 0.110 nan 8.210 nan 0.000 0.409 236 L N 1.321 122.538 121.223 -0.010 0.000 2.081 236 L HA -0.241 4.099 4.340 0.000 0.000 0.212 236 L C 2.316 179.202 176.870 0.027 0.000 1.080 236 L CA 2.153 56.995 54.840 0.004 0.000 0.754 236 L CB -0.763 41.294 42.059 -0.004 0.000 0.893 236 L HN 0.378 nan 8.230 nan 0.000 0.433 237 E N 0.048 120.258 120.200 0.015 0.000 2.072 237 E HA -0.157 4.193 4.350 0.000 0.000 0.191 237 E C 2.246 178.870 176.600 0.039 0.000 0.985 237 E CA 1.116 57.528 56.400 0.021 0.000 0.801 237 E CB -0.168 29.534 29.700 0.003 0.000 0.750 237 E HN 0.630 nan 8.360 nan 0.000 0.452 238 A N 2.033 124.863 122.820 0.016 0.000 1.892 238 A HA -0.244 4.076 4.320 0.000 0.000 0.218 238 A C 2.059 179.817 177.584 0.290 0.000 1.188 238 A CA 1.465 53.522 52.037 0.032 0.000 0.631 238 A CB -0.409 18.430 19.000 -0.268 0.000 0.822 238 A HN 0.074 nan 8.150 nan 0.000 0.447 239 E N -0.694 119.678 120.200 0.287 0.000 2.204 239 E HA -0.140 4.210 4.350 0.000 0.000 0.195 239 E C 1.692 178.358 176.600 0.111 0.000 0.990 239 E CA 0.838 57.374 56.400 0.227 0.000 0.821 239 E CB -0.241 29.527 29.700 0.113 0.000 0.750 239 E HN 0.463 nan 8.360 nan 0.000 0.477 240 L N -0.191 121.085 121.223 0.089 0.000 2.375 240 L HA 0.124 4.464 4.340 0.000 0.000 0.215 240 L C 2.088 178.997 176.870 0.065 0.000 1.108 240 L CA 0.761 55.638 54.840 0.061 0.000 0.830 240 L CB -0.644 41.443 42.059 0.047 0.000 0.959 240 L HN -0.037 nan 8.230 nan 0.000 0.457 241 A N -0.422 122.448 122.820 0.083 0.000 1.969 241 A HA -0.066 4.254 4.320 0.000 0.000 0.218 241 A C 1.479 179.111 177.584 0.081 0.000 1.169 241 A CA 1.435 53.517 52.037 0.074 0.000 0.635 241 A CB -0.577 18.466 19.000 0.072 0.000 0.810 241 A HN 0.227 nan 8.150 nan 0.000 0.445 242 V N -2.959 117.017 119.914 0.104 0.000 2.966 242 V HA 0.663 4.783 4.120 0.000 0.000 0.378 242 V C -0.057 176.068 176.094 0.051 0.000 1.279 242 V CA 0.446 62.797 62.300 0.085 0.000 1.439 242 V CB -1.081 30.809 31.823 0.111 0.000 1.451 242 V HN 0.546 nan 8.190 nan 0.000 0.570 264 P HA -0.184 nan 4.420 nan 0.000 0.212 264 P C 1.757 179.048 177.300 -0.016 0.000 1.174 264 P CA 1.659 64.747 63.100 -0.019 0.000 0.934 264 P CB 0.147 31.818 31.700 -0.049 0.000 0.791 265 V N -0.924 118.979 119.914 -0.019 0.000 2.453 265 V HA -0.282 3.838 4.120 0.000 0.000 0.252 265 V C 2.291 178.370 176.094 -0.025 0.000 1.068 265 V CA 2.608 64.894 62.300 -0.022 0.000 1.070 265 V CB -1.725 30.079 31.823 -0.032 0.000 0.664 265 V HN 0.267 nan 8.190 nan 0.000 0.461 266 T N -0.307 114.235 114.554 -0.020 0.000 2.896 266 T HA -0.083 4.267 4.350 0.000 0.000 0.263 266 T C 1.836 176.525 174.700 -0.018 0.000 1.050 266 T CA 1.099 63.188 62.100 -0.018 0.000 1.140 266 T CB -0.292 68.568 68.868 -0.013 0.000 0.877 266 T HN 0.472 nan 8.240 nan 0.000 0.457 267 N N 1.551 120.241 118.700 -0.017 0.000 2.058 267 N HA 0.015 4.755 4.740 0.000 0.000 0.191 267 N C 1.893 177.381 175.510 -0.037 0.000 1.037 267 N CA 1.044 54.083 53.050 -0.018 0.000 0.848 267 N CB -0.435 38.046 38.487 -0.009 0.000 1.021 267 N HN 0.359 nan 8.380 nan 0.000 0.422 268 I N 0.523 121.062 120.570 -0.052 0.000 2.264 268 I HA -0.278 3.892 4.170 0.000 0.000 0.248 268 I C 2.207 178.278 176.117 -0.076 0.000 1.111 268 I CA 0.733 61.970 61.300 -0.104 0.000 1.382 268 I CB -0.167 37.773 38.000 -0.101 0.000 1.060 268 I HN 0.161 nan 8.210 nan 0.000 0.418 269 C N 0.153 119.431 119.300 -0.038 0.000 2.440 269 C HA -0.135 4.325 4.460 0.000 0.000 0.278 269 C C 2.807 177.791 174.990 -0.010 0.000 1.295 269 C CA 0.856 59.865 59.018 -0.014 0.000 1.738 269 C CB -0.870 26.862 27.740 -0.013 0.000 1.987 269 C HN 0.513 nan 8.230 nan 0.000 0.492 270 Q N 0.154 119.947 119.800 -0.012 0.000 2.187 270 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 270 Q C 2.459 178.464 176.000 0.008 0.000 0.957 270 Q CA 1.270 57.074 55.803 0.002 0.000 0.857 270 Q CB -0.244 28.496 28.738 0.005 0.000 0.929 270 Q HN 0.703 nan 8.270 nan 0.000 0.453 271 A N 1.333 124.144 122.820 -0.014 0.000 1.908 271 A HA -0.189 4.131 4.320 0.000 0.000 0.218 271 A C 2.282 179.868 177.584 0.003 0.000 1.181 271 A CA 1.770 53.797 52.037 -0.017 0.000 0.627 271 A CB -0.784 18.174 19.000 -0.071 0.000 0.818 271 A HN 0.396 nan 8.150 nan 0.000 0.445 272 A N -0.380 122.440 122.820 0.001 0.000 1.898 272 A HA -0.157 4.163 4.320 0.000 0.000 0.216 272 A C 1.854 179.433 177.584 -0.009 0.000 1.181 272 A CA 2.053 54.119 52.037 0.049 0.000 0.620 272 A CB -0.665 18.411 19.000 0.126 0.000 0.819 272 A HN 0.506 nan 8.150 nan 0.000 0.442 273 D N -0.228 120.155 120.400 -0.029 0.000 2.104 273 D HA -0.204 4.436 4.640 0.000 0.000 0.194 273 D C 1.962 178.267 176.300 0.009 0.000 0.994 273 D CA 1.705 55.658 54.000 -0.077 0.000 0.830 273 D CB -0.124 40.671 40.800 -0.008 0.000 0.959 273 D HN 0.454 nan 8.370 nan 0.000 0.452 274 K N -0.262 120.218 120.400 0.133 0.000 2.002 274 K HA -0.155 4.165 4.320 0.000 0.000 0.209 274 K C 1.903 178.654 176.600 0.252 0.000 1.048 274 K CA 1.088 57.533 56.287 0.264 0.000 0.930 274 K CB -0.042 32.536 32.500 0.129 0.000 0.714 274 K HN 0.113 nan 8.250 nan 0.000 0.438 275 Q N 0.703 120.567 119.800 0.107 0.000 2.437 275 Q HA -0.054 4.286 4.340 0.000 0.000 0.210 275 Q C 1.947 177.963 176.000 0.026 0.000 0.972 275 Q CA 0.528 56.377 55.803 0.077 0.000 0.903 275 Q CB -0.033 28.739 28.738 0.057 0.000 0.967 275 Q HN 0.409 nan 8.270 nan 0.000 0.486 276 L N -0.729 120.439 121.223 -0.091 0.000 2.465 276 L HA -0.040 4.300 4.340 0.000 0.000 0.224 276 L C 1.235 177.937 176.870 -0.280 0.000 1.145 276 L CA 0.350 55.038 54.840 -0.253 0.000 0.834 276 L CB -0.107 41.652 42.059 -0.501 0.000 0.944 276 L HN 0.132 nan 8.230 nan 0.000 0.451 277 F N -0.967 118.956 119.950 -0.046 0.000 2.558 277 F HA -0.131 4.396 4.527 0.000 0.000 0.298 277 F C 2.641 178.441 175.800 -0.000 0.000 1.119 277 F CA 1.305 59.288 58.000 -0.029 0.000 1.451 277 F CB -0.343 38.642 39.000 -0.025 0.000 1.091 277 F HN 0.164 nan 8.300 nan 0.000 0.563 278 T N -2.169 112.484 114.554 0.164 0.000 2.976 278 T HA -0.038 4.312 4.350 0.000 0.000 0.257 278 T C 2.009 176.789 174.700 0.134 0.000 1.051 278 T CA 0.459 62.640 62.100 0.134 0.000 1.141 278 T CB -0.756 68.178 68.868 0.111 0.000 0.881 278 T HN 0.236 nan 8.240 nan 0.000 0.461 279 L N 1.443 122.728 121.223 0.103 0.000 2.171 279 L HA -0.176 4.164 4.340 0.000 0.000 0.216 279 L C 2.786 179.753 176.870 0.162 0.000 1.084 279 L CA 1.341 56.273 54.840 0.153 0.000 0.771 279 L CB -0.898 41.214 42.059 0.089 0.000 0.890 279 L HN 0.258 nan 8.230 nan 0.000 0.437 280 V N -1.583 118.392 119.914 0.103 0.000 2.427 280 V HA -0.180 3.940 4.120 0.000 0.000 0.248 280 V C 2.426 178.561 176.094 0.068 0.000 1.051 280 V CA 1.473 63.823 62.300 0.082 0.000 1.048 280 V CB -0.497 31.377 31.823 0.085 0.000 0.666 280 V HN 0.382 nan 8.190 nan 0.000 0.456 281 E N -0.497 119.758 120.200 0.091 0.000 2.028 281 E HA -0.226 4.124 4.350 0.000 0.000 0.190 281 E C 1.865 178.494 176.600 0.049 0.000 0.984 281 E CA 1.602 58.045 56.400 0.071 0.000 0.800 281 E CB -0.432 29.321 29.700 0.089 0.000 0.758 281 E HN 0.798 nan 8.360 nan 0.000 0.448 282 W N 1.855 123.117 121.300 -0.063 0.000 2.350 282 W HA -0.200 4.460 4.660 0.000 0.000 0.289 282 W C 2.134 178.550 176.519 -0.173 0.000 1.215 282 W CA 2.402 59.690 57.345 -0.096 0.000 1.236 282 W CB -0.163 29.241 29.460 -0.094 0.000 1.130 282 W HN 0.055 nan 8.180 nan 0.000 0.541 283 A N 0.152 122.737 122.820 -0.391 0.000 1.930 283 A HA -0.071 4.249 4.320 0.000 0.000 0.215 283 A C 1.980 179.194 177.584 -0.616 0.000 1.176 283 A CA 1.349 52.828 52.037 -0.930 0.000 0.632 283 A CB -0.540 17.883 19.000 -0.963 0.000 0.819 283 A HN 0.313 nan 8.150 nan 0.000 0.445 284 K N -0.313 119.970 120.400 -0.197 0.000 2.148 284 K HA -0.078 4.242 4.320 0.000 0.000 0.204 284 K C 2.135 178.701 176.600 -0.055 0.000 1.050 284 K CA 1.131 57.434 56.287 0.027 0.000 0.942 284 K CB -0.117 32.413 32.500 0.050 0.000 0.724 284 K HN 0.407 nan 8.250 nan 0.000 0.446 285 R N 0.388 120.782 120.500 -0.176 0.000 2.148 285 R HA 0.031 4.371 4.340 0.000 0.000 0.223 285 R C 0.721 176.896 176.300 -0.208 0.000 1.088 285 R CA 0.300 56.299 56.100 -0.167 0.000 0.985 285 R CB -0.088 30.111 30.300 -0.168 0.000 0.880 285 R HN 0.059 nan 8.270 nan 0.000 0.451 286 I N 3.273 123.622 120.570 -0.369 0.000 2.752 286 I HA 0.008 4.178 4.170 0.000 0.000 0.289 286 I C -2.041 174.064 176.117 -0.020 0.000 1.197 286 I CA -2.623 58.497 61.300 -0.299 0.000 1.432 286 I CB -0.070 37.581 38.000 -0.581 0.000 1.359 286 I HN -0.231 nan 8.210 nan 0.000 0.571 287 P HA -0.015 nan 4.420 nan 0.000 0.261 287 P C 0.303 177.748 177.300 0.242 0.000 1.183 287 P CA 0.658 63.800 63.100 0.070 0.000 0.761 287 P CB 0.136 31.919 31.700 0.137 0.000 0.785 288 H N -0.151 118.975 119.070 0.094 0.000 3.906 288 H HA -0.251 4.305 4.556 0.000 0.000 0.179 288 H C 1.161 176.573 175.328 0.140 0.000 0.941 288 H CA 1.257 57.347 56.048 0.070 0.000 1.232 288 H CB -1.854 27.901 29.762 -0.010 0.000 1.037 288 H HN 0.445 nan 8.280 nan 0.000 0.362 289 F N 2.203 122.285 119.950 0.221 0.000 2.046 289 F HA -0.172 4.355 4.527 0.000 0.000 0.297 289 F C 2.397 178.252 175.800 0.092 0.000 1.123 289 F CA 2.230 60.350 58.000 0.199 0.000 1.199 289 F CB -0.325 38.686 39.000 0.017 0.000 0.972 289 F HN 0.037 nan 8.300 nan 0.000 0.474 290 S N -0.234 115.490 115.700 0.040 0.000 2.500 290 S HA -0.175 4.296 4.470 0.000 0.000 0.239 290 S C 1.582 176.119 174.600 -0.106 0.000 0.989 290 S CA 1.112 59.273 58.200 -0.065 0.000 0.951 290 S CB -0.541 62.684 63.200 0.041 0.000 0.759 290 S HN 0.522 nan 8.310 nan 0.000 0.523 291 E N 0.219 120.376 120.200 -0.072 0.000 2.481 291 E HA 0.123 4.474 4.350 0.000 0.000 0.195 291 E C 0.101 176.656 176.600 -0.074 0.000 1.047 291 E CA 0.026 56.399 56.400 -0.044 0.000 0.867 291 E CB 0.103 29.817 29.700 0.024 0.000 0.858 291 E HN 0.444 nan 8.360 nan 0.000 0.513 292 L N 1.189 122.321 121.223 -0.151 0.000 2.468 292 L HA 0.229 4.569 4.340 0.000 0.000 0.254 292 L C -2.128 174.660 176.870 -0.137 0.000 1.171 292 L CA -2.194 52.559 54.840 -0.146 0.000 0.809 292 L CB 0.044 41.981 42.059 -0.203 0.000 1.155 292 L HN -0.246 nan 8.230 nan 0.000 0.473 293 P HA 0.039 nan 4.420 nan 0.000 0.267 293 P C 0.738 177.991 177.300 -0.078 0.000 1.209 293 P CA 0.039 63.099 63.100 -0.066 0.000 0.763 293 P CB 0.471 32.147 31.700 -0.040 0.000 0.816 294 L N 1.883 123.069 121.223 -0.062 0.000 2.085 294 L HA -0.306 4.034 4.340 0.000 0.000 0.218 294 L C 1.622 178.475 176.870 -0.028 0.000 1.080 294 L CA 1.670 56.482 54.840 -0.048 0.000 0.776 294 L CB -0.599 41.447 42.059 -0.021 0.000 0.891 294 L HN 0.447 nan 8.230 nan 0.000 0.437 295 D N -0.388 120.002 120.400 -0.017 0.000 2.178 295 D HA -0.144 4.496 4.640 0.000 0.000 0.202 295 D C 1.764 178.070 176.300 0.010 0.000 0.974 295 D CA 1.095 55.096 54.000 0.003 0.000 0.841 295 D CB -0.160 40.643 40.800 0.006 0.000 0.953 295 D HN 0.395 nan 8.370 nan 0.000 0.478 296 D N 0.582 120.976 120.400 -0.009 0.000 2.224 296 D HA -0.080 4.560 4.640 0.000 0.000 0.205 296 D C 2.021 178.332 176.300 0.018 0.000 0.965 296 D CA 0.435 54.440 54.000 0.007 0.000 0.852 296 D CB -0.079 40.715 40.800 -0.009 0.000 0.947 296 D HN 0.350 nan 8.370 nan 0.000 0.494 297 Q N 0.373 120.140 119.800 -0.055 0.000 2.084 297 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 297 Q C 2.412 178.543 176.000 0.218 0.000 0.978 297 Q CA 1.008 56.793 55.803 -0.031 0.000 0.844 297 Q CB 0.106 28.735 28.738 -0.183 0.000 0.898 297 Q HN 0.194 nan 8.270 nan 0.000 0.426 298 V N 0.948 120.936 119.914 0.123 0.000 2.307 298 V HA -0.256 3.864 4.120 0.000 0.000 0.245 298 V C 2.179 178.350 176.094 0.129 0.000 1.045 298 V CA 1.548 63.922 62.300 0.123 0.000 1.024 298 V CB -0.626 31.240 31.823 0.073 0.000 0.651 298 V HN 0.336 nan 8.190 nan 0.000 0.449 299 I N -0.235 120.400 120.570 0.109 0.000 2.208 299 I HA -0.255 3.915 4.170 0.000 0.000 0.245 299 I C 2.458 178.659 176.117 0.139 0.000 1.097 299 I CA 1.688 63.053 61.300 0.108 0.000 1.363 299 I CB -0.377 37.674 38.000 0.085 0.000 1.051 299 I HN 0.265 nan 8.210 nan 0.000 0.413 300 L N 0.179 121.507 121.223 0.175 0.000 2.017 300 L HA -0.231 4.109 4.340 0.000 0.000 0.208 300 L C 2.582 179.567 176.870 0.192 0.000 1.073 300 L CA 1.397 56.358 54.840 0.202 0.000 0.745 300 L CB -0.476 41.766 42.059 0.304 0.000 0.894 300 L HN 0.273 nan 8.230 nan 0.000 0.432 301 L N -0.768 120.589 121.223 0.222 0.000 2.083 301 L HA -0.212 4.129 4.340 0.000 0.000 0.209 301 L C 2.817 179.819 176.870 0.221 0.000 1.083 301 L CA 1.190 56.144 54.840 0.190 0.000 0.752 301 L CB -0.355 41.811 42.059 0.178 0.000 0.899 301 L HN 0.192 nan 8.230 nan 0.000 0.433 302 R N -0.516 120.104 120.500 0.200 0.000 2.075 302 R HA -0.130 4.210 4.340 0.000 0.000 0.232 302 R C 2.394 178.868 176.300 0.290 0.000 1.126 302 R CA 1.357 57.603 56.100 0.243 0.000 0.963 302 R CB -0.333 30.059 30.300 0.154 0.000 0.858 302 R HN 0.361 nan 8.270 nan 0.000 0.435 303 A N -0.249 122.676 122.820 0.175 0.000 1.873 303 A HA -0.043 4.277 4.320 0.000 0.000 0.215 303 A C 2.032 179.636 177.584 0.033 0.000 1.186 303 A CA 1.691 53.789 52.037 0.103 0.000 0.616 303 A CB -0.607 18.444 19.000 0.084 0.000 0.823 303 A HN 0.471 nan 8.150 nan 0.000 0.442 304 G N -1.290 107.542 108.800 0.052 0.000 3.233 304 G HA2 0.097 4.057 3.960 0.000 0.000 0.234 304 G HA3 0.097 4.057 3.960 0.000 0.000 0.234 304 G C 1.179 176.042 174.900 -0.061 0.000 1.137 304 G CA 0.433 45.513 45.100 -0.033 0.000 0.763 304 G HN 0.769 nan 8.290 nan 0.000 0.549 305 W N 2.593 123.877 121.300 -0.026 0.000 2.321 305 W HA -0.277 4.383 4.660 0.000 0.000 0.306 305 W C 1.490 177.973 176.519 -0.059 0.000 1.217 305 W CA 1.175 58.489 57.345 -0.053 0.000 1.257 305 W CB -0.920 28.513 29.460 -0.046 0.000 1.145 305 W HN 0.479 nan 8.180 nan 0.000 0.509 306 N N 0.572 118.624 118.700 -1.080 0.000 2.270 306 N HA -0.194 4.546 4.740 0.000 0.000 0.181 306 N C 1.626 176.895 175.510 -0.401 0.000 1.016 306 N CA 1.475 53.941 53.050 -0.973 0.000 0.870 306 N CB -0.705 36.987 38.487 -1.324 0.000 0.979 306 N HN 0.283 nan 8.380 nan 0.000 0.431 307 E N 1.044 121.055 120.200 -0.316 0.000 2.047 307 E HA -0.107 4.243 4.350 0.000 0.000 0.191 307 E C 2.140 178.626 176.600 -0.190 0.000 0.987 307 E CA 0.827 57.103 56.400 -0.208 0.000 0.799 307 E CB -0.177 29.427 29.700 -0.160 0.000 0.752 307 E HN 0.387 nan 8.360 nan 0.000 0.449 308 L N 0.580 121.690 121.223 -0.189 0.000 1.990 308 L HA -0.255 4.086 4.340 0.000 0.000 0.213 308 L C 2.520 179.258 176.870 -0.220 0.000 1.072 308 L CA 0.881 55.573 54.840 -0.247 0.000 0.755 308 L CB -0.363 41.526 42.059 -0.283 0.000 0.889 308 L HN 0.149 nan 8.230 nan 0.000 0.432 309 L N -0.659 120.507 121.223 -0.094 0.000 2.093 309 L HA -0.170 4.170 4.340 0.000 0.000 0.208 309 L C 2.257 179.176 176.870 0.082 0.000 1.085 309 L CA 1.629 56.485 54.840 0.026 0.000 0.755 309 L CB -0.448 41.719 42.059 0.181 0.000 0.904 309 L HN 0.134 nan 8.230 nan 0.000 0.435 310 I N -1.120 119.439 120.570 -0.019 0.000 2.179 310 I HA -0.325 3.845 4.170 0.000 0.000 0.242 310 I C 2.576 178.378 176.117 -0.525 0.000 1.088 310 I CA 1.192 62.359 61.300 -0.223 0.000 1.357 310 I CB -0.524 37.362 38.000 -0.189 0.000 1.051 310 I HN 0.233 nan 8.210 nan 0.000 0.409 311 A N 0.084 122.714 122.820 -0.316 0.000 1.892 311 A HA -0.258 4.062 4.320 0.000 0.000 0.218 311 A C 2.487 179.923 177.584 -0.246 0.000 1.188 311 A CA 2.479 54.349 52.037 -0.279 0.000 0.631 311 A CB -0.952 17.921 19.000 -0.211 0.000 0.822 311 A HN 0.389 nan 8.150 nan 0.000 0.447 312 S N -0.563 115.018 115.700 -0.199 0.000 2.359 312 S HA -0.182 4.288 4.470 0.000 0.000 0.224 312 S C 1.623 176.222 174.600 -0.002 0.000 1.035 312 S CA 1.848 59.981 58.200 -0.112 0.000 1.018 312 S CB -0.595 62.535 63.200 -0.116 0.000 0.876 312 S HN 0.872 nan 8.310 nan 0.000 0.448 313 F N 1.441 121.370 119.950 -0.036 0.000 2.558 313 F HA 0.246 4.773 4.527 0.000 0.000 0.298 313 F C 1.941 177.731 175.800 -0.017 0.000 1.119 313 F CA 0.446 58.439 58.000 -0.012 0.000 1.451 313 F CB -0.753 38.239 39.000 -0.013 0.000 1.091 313 F HN -0.008 nan 8.300 nan 0.000 0.563 314 S N -0.121 115.266 115.700 -0.522 0.000 2.371 314 S HA -0.169 4.301 4.470 0.000 0.000 0.224 314 S C 1.996 176.513 174.600 -0.138 0.000 1.029 314 S CA 1.059 59.009 58.200 -0.416 0.000 0.978 314 S CB -0.775 62.136 63.200 -0.483 0.000 0.833 314 S HN 0.633 nan 8.310 nan 0.000 0.466 315 H N 1.968 120.944 119.070 -0.156 0.000 2.299 315 H HA 0.066 4.622 4.556 0.000 0.000 0.302 315 H C 2.390 177.703 175.328 -0.025 0.000 1.078 315 H CA 1.564 57.564 56.048 -0.081 0.000 1.323 315 H CB -0.213 29.504 29.762 -0.075 0.000 1.381 315 H HN 0.234 nan 8.280 nan 0.000 0.498 316 R N 0.363 120.957 120.500 0.156 0.000 2.170 316 R HA -0.083 4.257 4.340 0.000 0.000 0.242 316 R C 1.880 178.222 176.300 0.070 0.000 1.145 316 R CA 1.396 57.576 56.100 0.133 0.000 0.984 316 R CB 0.001 30.392 30.300 0.152 0.000 0.869 316 R HN 0.172 nan 8.270 nan 0.000 0.455 317 S N 0.502 116.232 115.700 0.050 0.000 2.561 317 S HA 0.060 4.530 4.470 0.000 0.000 0.225 317 S C 1.595 176.178 174.600 -0.027 0.000 0.977 317 S CA 0.169 58.394 58.200 0.042 0.000 0.926 317 S CB -0.033 63.203 63.200 0.060 0.000 0.769 317 S HN 0.313 nan 8.310 nan 0.000 0.533 318 I N 1.784 122.293 120.570 -0.101 0.000 2.290 318 I HA -0.347 3.823 4.170 0.000 0.000 0.253 318 I C 2.603 178.681 176.117 -0.064 0.000 1.112 318 I CA 1.260 62.480 61.300 -0.133 0.000 1.377 318 I CB -0.435 37.413 38.000 -0.252 0.000 1.060 318 I HN 0.335 nan 8.210 nan 0.000 0.428 319 A N 0.176 122.981 122.820 -0.026 0.000 1.841 319 A HA -0.085 4.235 4.320 0.000 0.000 0.214 319 A C 1.556 179.149 177.584 0.015 0.000 1.195 319 A CA 0.882 52.926 52.037 0.012 0.000 0.611 319 A CB -0.832 18.198 19.000 0.051 0.000 0.835 319 A HN 0.169 nan 8.150 nan 0.000 0.443 320 V N 0.358 120.281 119.914 0.015 0.000 3.287 320 V HA 0.193 4.313 4.120 0.000 0.000 0.306 320 V C 0.401 176.477 176.094 -0.030 0.000 1.103 320 V CA 0.038 62.312 62.300 -0.043 0.000 1.159 320 V CB 0.960 32.697 31.823 -0.145 0.000 1.036 320 V HN 0.529 nan 8.190 nan 0.000 0.487 321 K N 3.221 123.604 120.400 -0.028 0.000 2.274 321 K HA 0.261 4.581 4.320 0.000 0.000 0.262 321 K C -0.122 176.516 176.600 0.063 0.000 0.961 321 K CA -0.371 55.926 56.287 0.017 0.000 0.833 321 K CB 0.621 33.137 32.500 0.028 0.000 1.102 321 K HN 0.888 nan 8.250 nan 0.000 0.436 322 D N 1.837 122.268 120.400 0.053 0.000 2.811 322 D HA -0.184 4.456 4.640 0.000 0.000 0.231 322 D C -0.085 176.246 176.300 0.052 0.000 1.157 322 D CA 1.603 55.636 54.000 0.054 0.000 0.716 322 D CB -0.576 40.279 40.800 0.092 0.000 1.077 322 D HN 0.870 nan 8.370 nan 0.000 0.428 323 G N -0.665 108.181 108.800 0.077 0.000 2.782 323 G HA2 0.748 4.708 3.960 0.000 0.000 0.304 323 G HA3 0.748 4.708 3.960 0.000 0.000 0.304 323 G C -0.827 174.127 174.900 0.090 0.000 1.315 323 G CA -0.293 44.896 45.100 0.148 0.000 0.791 323 G HN 0.313 nan 8.290 nan 0.000 0.519 324 I N -2.552 118.105 120.570 0.146 0.000 2.994 324 I HA 0.819 4.989 4.170 0.000 0.000 0.306 324 I C -1.740 174.501 176.117 0.206 0.000 1.195 324 I CA -1.335 60.060 61.300 0.158 0.000 1.001 324 I CB 2.475 40.595 38.000 0.201 0.000 1.244 324 I HN 0.555 nan 8.210 nan 0.000 0.437 325 L N 5.369 126.727 121.223 0.225 0.000 2.294 325 L HA 0.535 4.875 4.340 0.000 0.000 0.283 325 L C -0.861 176.092 176.870 0.137 0.000 1.015 325 L CA -0.439 54.544 54.840 0.239 0.000 0.831 325 L CB 1.095 43.295 42.059 0.236 0.000 1.217 325 L HN 0.535 nan 8.230 nan 0.000 0.420 326 L N 4.035 125.299 121.223 0.069 0.000 2.464 326 L HA 0.250 4.590 4.340 0.000 0.000 0.264 326 L C 1.522 178.404 176.870 0.020 0.000 1.199 326 L CA 0.309 55.145 54.840 -0.007 0.000 0.818 326 L CB 0.686 42.723 42.059 -0.036 0.000 1.102 326 L HN 0.855 nan 8.230 nan 0.000 0.473 327 A N 0.800 123.628 122.820 0.013 0.000 2.261 327 A HA 0.008 4.328 4.320 0.000 0.000 0.208 327 A C 1.400 178.994 177.584 0.017 0.000 1.223 327 A CA 0.887 52.941 52.037 0.029 0.000 0.833 327 A CB -0.753 18.270 19.000 0.039 0.000 0.830 327 A HN 0.884 nan 8.150 nan 0.000 0.483 328 T N -6.111 108.446 114.554 0.005 0.000 3.010 328 T HA 0.437 4.787 4.350 0.000 0.000 0.257 328 T C 1.250 175.944 174.700 -0.011 0.000 1.020 328 T CA 0.988 63.088 62.100 -0.001 0.000 0.938 328 T CB 0.398 69.264 68.868 -0.003 0.000 1.049 328 T HN 1.502 nan 8.240 nan 0.000 0.522 329 G N 1.401 110.192 108.800 -0.015 0.000 2.144 329 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 329 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 329 G C -0.263 174.596 174.900 -0.068 0.000 0.988 329 G CA -0.212 44.862 45.100 -0.043 0.000 0.659 329 G HN 0.480 nan 8.290 nan 0.000 0.522 330 L N 1.064 122.270 121.223 -0.027 0.000 2.309 330 L HA 0.459 4.799 4.340 0.000 0.000 0.282 330 L C 0.394 177.314 176.870 0.083 0.000 1.036 330 L CA -0.535 54.305 54.840 -0.001 0.000 0.806 330 L CB 1.053 43.122 42.059 0.016 0.000 1.220 330 L HN 0.239 nan 8.230 nan 0.000 0.429 331 H N 1.858 120.954 119.070 0.044 0.000 2.652 331 H HA 0.376 4.932 4.556 0.000 0.000 0.298 331 H C -0.595 174.787 175.328 0.090 0.000 1.076 331 H CA -0.639 55.452 56.048 0.072 0.000 1.360 331 H CB 1.546 31.352 29.762 0.073 0.000 1.421 331 H HN 0.258 nan 8.280 nan 0.000 0.464 332 V N 4.528 124.582 119.914 0.233 0.000 2.347 332 V HA 0.032 4.152 4.120 0.000 0.000 0.280 332 V C 0.042 176.268 176.094 0.219 0.000 1.021 332 V CA -0.632 61.777 62.300 0.181 0.000 0.847 332 V CB 0.722 32.649 31.823 0.173 0.000 0.990 332 V HN 0.732 nan 8.190 nan 0.000 0.444 333 H N 3.811 122.906 119.070 0.042 0.000 2.505 333 H HA 0.331 4.887 4.556 0.000 0.000 0.351 333 H C 1.287 176.532 175.328 -0.139 0.000 1.151 333 H CA -0.097 55.963 56.048 0.019 0.000 1.339 333 H CB 0.936 30.698 29.762 0.000 0.000 1.483 333 H HN 0.567 nan 8.280 nan 0.000 0.558 334 R N 2.348 122.354 120.500 -0.823 0.000 2.113 334 R HA -0.264 4.076 4.340 0.000 0.000 0.244 334 R C 0.987 176.995 176.300 -0.486 0.000 1.142 334 R CA 2.426 58.137 56.100 -0.648 0.000 0.953 334 R CB -0.109 29.979 30.300 -0.354 0.000 0.860 334 R HN 0.697 nan 8.270 nan 0.000 0.438 335 N N -0.056 118.522 118.700 -0.203 0.000 2.058 335 N HA -0.158 4.583 4.740 0.000 0.000 0.191 335 N C 1.720 177.213 175.510 -0.029 0.000 1.037 335 N CA 1.658 54.744 53.050 0.061 0.000 0.848 335 N CB -0.737 37.878 38.487 0.213 0.000 1.021 335 N HN 0.122 nan 8.380 nan 0.000 0.422 336 S N 0.018 115.696 115.700 -0.037 0.000 2.392 336 S HA -0.167 4.303 4.470 0.000 0.000 0.232 336 S C 1.837 176.328 174.600 -0.182 0.000 1.041 336 S CA 1.469 59.627 58.200 -0.070 0.000 1.026 336 S CB -0.376 62.804 63.200 -0.033 0.000 0.845 336 S HN 0.451 nan 8.310 nan 0.000 0.465 337 A N 0.367 122.926 122.820 -0.435 0.000 1.968 337 A HA -0.029 4.291 4.320 0.000 0.000 0.217 337 A C 1.995 179.369 177.584 -0.351 0.000 1.169 337 A CA 1.194 52.895 52.037 -0.560 0.000 0.638 337 A CB -0.803 17.351 19.000 -1.409 0.000 0.812 337 A HN 0.683 nan 8.150 nan 0.000 0.446 338 H N -0.128 118.800 119.070 -0.237 0.000 2.363 338 H HA -0.010 4.546 4.556 0.000 0.000 0.301 338 H C 2.381 177.673 175.328 -0.061 0.000 1.074 338 H CA 1.607 57.589 56.048 -0.111 0.000 1.354 338 H CB -0.221 29.488 29.762 -0.089 0.000 1.397 338 H HN 0.450 nan 8.280 nan 0.000 0.516 339 S N 0.364 116.102 115.700 0.062 0.000 2.442 339 S HA -0.072 4.398 4.470 0.000 0.000 0.236 339 S C 2.143 176.755 174.600 0.020 0.000 1.007 339 S CA 0.729 58.950 58.200 0.035 0.000 0.965 339 S CB -0.059 63.153 63.200 0.019 0.000 0.773 339 S HN 0.498 nan 8.310 nan 0.000 0.504 340 A N 0.192 123.010 122.820 -0.004 0.000 2.218 340 A HA 0.499 4.819 4.320 0.000 0.000 0.209 340 A C 1.641 179.244 177.584 0.032 0.000 1.168 340 A CA 0.770 52.807 52.037 0.000 0.000 0.804 340 A CB -0.577 18.406 19.000 -0.028 0.000 0.834 340 A HN 0.837 nan 8.150 nan 0.000 0.482 341 G N -1.336 107.494 108.800 0.051 0.000 2.141 341 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 341 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 341 G C 0.569 175.552 174.900 0.137 0.000 0.982 341 G CA 0.674 45.831 45.100 0.094 0.000 0.662 341 G HN 1.716 nan 8.290 nan 0.000 0.527 342 V N -2.165 117.804 119.914 0.093 0.000 2.804 342 V HA 0.754 4.874 4.120 0.000 0.000 0.360 342 V C 1.579 177.694 176.094 0.034 0.000 1.282 342 V CA 0.875 63.277 62.300 0.171 0.000 1.274 342 V CB 0.048 31.992 31.823 0.201 0.000 1.415 342 V HN 0.760 nan 8.190 nan 0.000 0.610 343 G N 1.150 109.899 108.800 -0.086 0.000 2.404 343 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 343 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 343 G C 1.523 176.364 174.900 -0.099 0.000 1.174 343 G CA 1.241 46.057 45.100 -0.473 0.000 0.780 343 G HN 0.896 nan 8.290 nan 0.000 0.537 344 A N 1.208 124.058 122.820 0.049 0.000 1.842 344 A HA -0.086 4.235 4.320 0.000 0.000 0.217 344 A C 2.358 179.969 177.584 0.045 0.000 1.206 344 A CA 1.684 53.748 52.037 0.046 0.000 0.630 344 A CB -0.729 18.260 19.000 -0.019 0.000 0.839 344 A HN 0.265 nan 8.150 nan 0.000 0.447 345 I N -1.344 119.254 120.570 0.046 0.000 2.315 345 I HA -0.230 3.940 4.170 0.000 0.000 0.251 345 I C 2.224 178.411 176.117 0.118 0.000 1.125 345 I CA 1.565 62.916 61.300 0.085 0.000 1.392 345 I CB -0.965 37.151 38.000 0.193 0.000 1.065 345 I HN 0.458 nan 8.210 nan 0.000 0.424 346 F N 1.735 121.677 119.950 -0.014 0.000 2.113 346 F HA -0.231 4.296 4.527 0.000 0.000 0.297 346 F C 2.242 178.011 175.800 -0.052 0.000 1.103 346 F CA 1.783 59.761 58.000 -0.037 0.000 1.248 346 F CB -0.271 38.656 39.000 -0.122 0.000 0.999 346 F HN 0.113 nan 8.300 nan 0.000 0.475 347 D N -0.069 120.430 120.400 0.165 0.000 2.178 347 D HA -0.124 4.516 4.640 0.000 0.000 0.201 347 D C 2.374 178.670 176.300 -0.007 0.000 0.980 347 D CA 0.905 54.959 54.000 0.090 0.000 0.842 347 D CB -0.255 40.617 40.800 0.121 0.000 0.948 347 D HN 0.327 nan 8.370 nan 0.000 0.472 348 R N 0.170 120.661 120.500 -0.016 0.000 2.073 348 R HA -0.062 4.278 4.340 0.000 0.000 0.234 348 R C 2.346 178.591 176.300 -0.092 0.000 1.134 348 R CA 0.700 56.773 56.100 -0.045 0.000 0.952 348 R CB -0.312 29.967 30.300 -0.035 0.000 0.850 348 R HN 0.053 nan 8.270 nan 0.000 0.433 349 V N 1.408 121.241 119.914 -0.134 0.000 2.594 349 V HA -0.203 3.917 4.120 0.000 0.000 0.253 349 V C 2.157 178.115 176.094 -0.227 0.000 1.069 349 V CA 1.454 63.635 62.300 -0.199 0.000 1.082 349 V CB -0.395 31.292 31.823 -0.227 0.000 0.680 349 V HN 0.300 nan 8.190 nan 0.000 0.469 350 L N 0.225 121.316 121.223 -0.220 0.000 2.049 350 L HA -0.097 4.243 4.340 0.000 0.000 0.203 350 L C 2.803 179.608 176.870 -0.109 0.000 1.074 350 L CA 2.022 56.758 54.840 -0.173 0.000 0.749 350 L CB -0.960 41.020 42.059 -0.131 0.000 0.907 350 L HN 0.531 nan 8.230 nan 0.000 0.439 351 T N -3.739 110.767 114.554 -0.080 0.000 2.896 351 T HA -0.053 4.297 4.350 0.000 0.000 0.263 351 T C 1.583 176.242 174.700 -0.067 0.000 1.050 351 T CA 0.605 62.670 62.100 -0.059 0.000 1.140 351 T CB -0.089 68.757 68.868 -0.036 0.000 0.877 351 T HN 0.118 nan 8.240 nan 0.000 0.457 352 E N 0.546 120.698 120.200 -0.080 0.000 2.442 352 E HA 0.343 4.694 4.350 0.000 0.000 0.195 352 E C 1.603 178.144 176.600 -0.099 0.000 1.030 352 E CA 0.193 56.545 56.400 -0.081 0.000 0.869 352 E CB 0.227 29.881 29.700 -0.077 0.000 0.857 352 E HN 0.544 nan 8.360 nan 0.000 0.505 353 L N -1.477 119.673 121.223 -0.123 0.000 3.534 353 L HA 0.113 4.454 4.340 0.000 0.000 0.174 353 L C 2.047 178.836 176.870 -0.135 0.000 1.215 353 L CA 0.036 54.789 54.840 -0.145 0.000 0.857 353 L CB -0.733 41.200 42.059 -0.211 0.000 1.502 353 L HN -0.195 nan 8.230 nan 0.000 0.614 354 V N 0.122 119.941 119.914 -0.157 0.000 2.218 354 V HA -0.383 3.737 4.120 0.000 0.000 0.251 354 V C 2.663 178.694 176.094 -0.105 0.000 1.057 354 V CA 2.548 64.767 62.300 -0.135 0.000 1.022 354 V CB -0.894 30.852 31.823 -0.127 0.000 0.645 354 V HN 0.542 nan 8.190 nan 0.000 0.451 355 S N -0.876 114.772 115.700 -0.087 0.000 2.359 355 S HA -0.268 4.202 4.470 0.000 0.000 0.223 355 S C 2.122 176.685 174.600 -0.062 0.000 1.039 355 S CA 1.876 60.037 58.200 -0.065 0.000 1.042 355 S CB -0.315 62.853 63.200 -0.052 0.000 0.915 355 S HN 0.500 nan 8.310 nan 0.000 0.439 356 K N 0.846 121.208 120.400 -0.064 0.000 2.063 356 K HA -0.039 4.281 4.320 0.000 0.000 0.208 356 K C 2.127 178.693 176.600 -0.057 0.000 1.048 356 K CA 1.465 57.718 56.287 -0.056 0.000 0.928 356 K CB -0.735 31.730 32.500 -0.059 0.000 0.713 356 K HN 0.508 nan 8.250 nan 0.000 0.442 357 M N -0.058 119.502 119.600 -0.067 0.000 2.213 357 M HA -0.121 4.359 4.480 0.000 0.000 0.263 357 M C 2.335 178.588 176.300 -0.078 0.000 1.062 357 M CA 1.282 56.543 55.300 -0.064 0.000 1.105 357 M CB -0.193 32.361 32.600 -0.078 0.000 1.385 357 M HN 0.084 nan 8.290 nan 0.000 0.417 358 R N 0.545 120.995 120.500 -0.083 0.000 2.092 358 R HA -0.145 4.195 4.340 0.000 0.000 0.231 358 R C 1.306 177.580 176.300 -0.043 0.000 1.119 358 R CA 1.691 57.748 56.100 -0.071 0.000 0.970 358 R CB -0.069 30.193 30.300 -0.063 0.000 0.864 358 R HN 0.324 nan 8.270 nan 0.000 0.440 359 D N 1.227 121.604 120.400 -0.038 0.000 2.096 359 D HA -0.223 4.417 4.640 0.000 0.000 0.200 359 D C 1.689 177.975 176.300 -0.025 0.000 0.980 359 D CA 1.836 55.820 54.000 -0.027 0.000 0.860 359 D CB -0.553 40.230 40.800 -0.028 0.000 1.005 359 D HN 0.381 nan 8.370 nan 0.000 0.449 360 M N 0.040 119.619 119.600 -0.036 0.000 2.793 360 M HA 0.064 4.544 4.480 0.000 0.000 0.215 360 M C -0.565 175.701 176.300 -0.056 0.000 1.087 360 M CA 0.391 55.660 55.300 -0.051 0.000 1.033 360 M CB -0.794 31.765 32.600 -0.068 0.000 1.760 360 M HN -0.121 nan 8.290 nan 0.000 0.514 361 Q N 1.708 121.494 119.800 -0.023 0.000 2.394 361 Q HA -0.144 4.196 4.340 0.000 0.000 0.369 361 Q C -0.271 175.739 176.000 0.017 0.000 1.312 361 Q CA 0.770 56.577 55.803 0.006 0.000 1.155 361 Q CB -0.968 27.798 28.738 0.047 0.000 1.311 361 Q HN 0.757 nan 8.270 nan 0.000 0.315 362 M N 2.401 122.015 119.600 0.024 0.000 2.219 362 M HA 0.052 4.533 4.480 0.000 0.000 0.353 362 M C 0.288 176.718 176.300 0.217 0.000 1.304 362 M CA 0.004 55.352 55.300 0.079 0.000 1.115 362 M CB 0.390 33.052 32.600 0.103 0.000 1.664 362 M HN 0.431 nan 8.290 nan 0.000 0.459 363 D N 4.077 124.604 120.400 0.212 0.000 2.432 363 D HA 0.214 4.854 4.640 0.000 0.000 0.258 363 D C 0.162 176.533 176.300 0.117 0.000 1.146 363 D CA -0.481 53.664 54.000 0.242 0.000 1.015 363 D CB 0.702 41.682 40.800 0.301 0.000 1.107 363 D HN 0.554 nan 8.370 nan 0.000 0.529 364 K N -0.760 119.667 120.400 0.044 0.000 2.365 364 K HA -0.040 4.280 4.320 0.000 0.000 0.199 364 K C 1.555 178.098 176.600 -0.095 0.000 1.045 364 K CA 0.939 57.152 56.287 -0.123 0.000 0.962 364 K CB -0.233 32.223 32.500 -0.073 0.000 0.759 364 K HN 0.455 nan 8.250 nan 0.000 0.469 365 T N 1.497 116.011 114.554 -0.067 0.000 2.812 365 T HA -0.088 4.262 4.350 0.000 0.000 0.264 365 T C 1.606 176.176 174.700 -0.217 0.000 1.042 365 T CA 1.054 63.043 62.100 -0.184 0.000 1.140 365 T CB -0.036 68.609 68.868 -0.371 0.000 0.870 365 T HN 0.302 nan 8.240 nan 0.000 0.445 366 E N 0.703 120.813 120.200 -0.149 0.000 2.051 366 E HA -0.104 4.246 4.350 0.000 0.000 0.192 366 E C 2.120 178.694 176.600 -0.043 0.000 0.991 366 E CA 0.817 57.179 56.400 -0.063 0.000 0.799 366 E CB -0.270 29.459 29.700 0.048 0.000 0.748 366 E HN 0.188 nan 8.360 nan 0.000 0.449 367 L N 0.723 121.895 121.223 -0.084 0.000 2.012 367 L HA -0.117 4.223 4.340 0.000 0.000 0.210 367 L C 2.232 179.061 176.870 -0.068 0.000 1.073 367 L CA 2.316 57.082 54.840 -0.124 0.000 0.748 367 L CB -0.924 40.941 42.059 -0.325 0.000 0.891 367 L HN 0.141 nan 8.230 nan 0.000 0.431 368 G N -1.735 107.042 108.800 -0.039 0.000 2.462 368 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 368 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 368 G C 1.507 176.476 174.900 0.115 0.000 1.121 368 G CA 1.024 46.177 45.100 0.088 0.000 0.758 368 G HN 0.555 nan 8.290 nan 0.000 0.559 369 C N -0.109 119.218 119.300 0.045 0.000 2.492 369 C HA 0.250 4.710 4.460 0.000 0.000 0.279 369 C C 2.835 177.887 174.990 0.102 0.000 1.335 369 C CA 0.041 59.106 59.018 0.078 0.000 1.734 369 C CB -0.867 26.908 27.740 0.057 0.000 2.027 369 C HN 0.423 nan 8.230 nan 0.000 0.496 370 L N 0.465 121.728 121.223 0.066 0.000 2.027 370 L HA -0.129 4.211 4.340 0.000 0.000 0.206 370 L C 2.929 179.826 176.870 0.045 0.000 1.074 370 L CA 1.384 56.255 54.840 0.051 0.000 0.745 370 L CB -0.695 41.367 42.059 0.006 0.000 0.898 370 L HN 0.318 nan 8.230 nan 0.000 0.433 371 R N 0.229 120.751 120.500 0.038 0.000 2.091 371 R HA -0.162 4.178 4.340 0.000 0.000 0.238 371 R C 2.266 178.687 176.300 0.202 0.000 1.136 371 R CA 1.582 57.703 56.100 0.035 0.000 0.959 371 R CB -0.635 29.639 30.300 -0.043 0.000 0.856 371 R HN 0.362 nan 8.270 nan 0.000 0.437 372 A N 0.742 123.702 122.820 0.232 0.000 2.121 372 A HA -0.046 4.274 4.320 0.000 0.000 0.218 372 A C 2.094 179.728 177.584 0.082 0.000 1.154 372 A CA 0.852 52.946 52.037 0.095 0.000 0.679 372 A CB -0.297 18.760 19.000 0.094 0.000 0.795 372 A HN 0.180 nan 8.150 nan 0.000 0.458 373 I N -1.049 119.593 120.570 0.120 0.000 2.480 373 I HA -0.116 4.054 4.170 0.000 0.000 0.251 373 I C 2.158 178.329 176.117 0.092 0.000 1.124 373 I CA 0.575 61.947 61.300 0.120 0.000 1.444 373 I CB -0.093 37.977 38.000 0.117 0.000 1.098 373 I HN 0.113 nan 8.210 nan 0.000 0.428 374 V N 1.001 120.949 119.914 0.057 0.000 2.427 374 V HA -0.254 3.866 4.120 0.000 0.000 0.248 374 V C 2.365 178.475 176.094 0.026 0.000 1.051 374 V CA 1.522 63.839 62.300 0.027 0.000 1.048 374 V CB -0.395 31.419 31.823 -0.016 0.000 0.666 374 V HN 0.358 nan 8.190 nan 0.000 0.456 375 L N -0.616 120.606 121.223 -0.003 0.000 2.027 375 L HA 0.008 4.348 4.340 0.000 0.000 0.206 375 L C 1.431 178.263 176.870 -0.063 0.000 1.074 375 L CA 1.836 56.627 54.840 -0.083 0.000 0.745 375 L CB -0.508 41.391 42.059 -0.266 0.000 0.898 375 L HN 0.260 nan 8.230 nan 0.000 0.433 376 F N 1.120 121.128 119.950 0.097 0.000 2.727 376 F HA 0.174 4.701 4.527 0.000 0.000 0.349 376 F C 0.765 176.588 175.800 0.039 0.000 1.172 376 F CA -0.616 57.426 58.000 0.070 0.000 1.355 376 F CB -1.671 37.338 39.000 0.015 0.000 1.546 376 F HN 0.135 nan 8.300 nan 0.000 0.596 377 N N 2.258 121.072 118.700 0.190 0.000 2.402 377 N HA 0.094 4.834 4.740 0.000 0.000 0.252 377 N C -1.931 173.650 175.510 0.119 0.000 1.118 377 N CA -1.707 51.419 53.050 0.127 0.000 0.945 377 N CB 1.254 39.795 38.487 0.089 0.000 1.147 377 N HN 0.035 nan 8.380 nan 0.000 0.495 378 P HA 0.033 nan 4.420 nan 0.000 0.229 378 P C 0.124 177.462 177.300 0.063 0.000 1.160 378 P CA 0.746 63.892 63.100 0.078 0.000 0.777 378 P CB 0.444 32.181 31.700 0.062 0.000 0.814 379 D N -1.275 119.162 120.400 0.061 0.000 2.348 379 D HA 0.029 4.669 4.640 0.000 0.000 0.211 379 D C 0.264 176.594 176.300 0.050 0.000 0.998 379 D CA 0.493 54.523 54.000 0.050 0.000 0.873 379 D CB -0.203 40.623 40.800 0.044 0.000 0.925 379 D HN 0.101 nan 8.370 nan 0.000 0.524 380 S N 2.056 117.792 115.700 0.060 0.000 2.544 380 S HA 0.024 4.494 4.470 0.000 0.000 0.290 380 S C 0.343 174.976 174.600 0.055 0.000 1.276 380 S CA -0.226 58.011 58.200 0.061 0.000 1.075 380 S CB 0.446 63.692 63.200 0.077 0.000 0.849 380 S HN 0.116 nan 8.310 nan 0.000 0.494 381 K N 1.865 122.295 120.400 0.050 0.000 2.326 381 K HA 0.577 4.897 4.320 0.000 0.000 0.275 381 K C 1.290 177.916 176.600 0.044 0.000 1.018 381 K CA 0.030 56.343 56.287 0.044 0.000 0.962 381 K CB -0.210 32.315 32.500 0.041 0.000 0.953 381 K HN 0.707 nan 8.250 nan 0.000 0.475 382 G N 0.146 108.969 108.800 0.038 0.000 2.279 382 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 382 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 382 G C -0.374 174.545 174.900 0.032 0.000 1.015 382 G CA -0.321 44.800 45.100 0.034 0.000 0.621 382 G HN 0.443 nan 8.290 nan 0.000 0.506 383 L N 2.521 123.767 121.223 0.038 0.000 2.678 383 L HA 0.212 4.552 4.340 0.000 0.000 0.285 383 L C 1.959 178.843 176.870 0.023 0.000 1.233 383 L CA 1.330 56.191 54.840 0.035 0.000 0.920 383 L CB 0.435 42.521 42.059 0.044 0.000 1.176 383 L HN 0.285 nan 8.230 nan 0.000 0.495 384 S N 2.667 118.376 115.700 0.016 0.000 2.353 384 S HA -0.174 4.296 4.470 0.000 0.000 0.222 384 S C 0.801 175.405 174.600 0.007 0.000 1.035 384 S CA 1.832 60.036 58.200 0.008 0.000 1.025 384 S CB -0.237 62.963 63.200 0.001 0.000 0.902 384 S HN 0.762 nan 8.310 nan 0.000 0.440 385 N N -0.032 118.672 118.700 0.007 0.000 2.581 385 N HA 0.337 5.077 4.740 0.000 0.000 0.279 385 N C -2.667 172.848 175.510 0.009 0.000 1.124 385 N CA -1.655 51.397 53.050 0.004 0.000 0.833 385 N CB 1.624 40.108 38.487 -0.006 0.000 1.338 385 N HN -0.236 nan 8.380 nan 0.000 0.533 386 P HA -0.127 nan 4.420 nan 0.000 0.216 386 P C 1.067 178.373 177.300 0.010 0.000 1.150 386 P CA 1.281 64.395 63.100 0.024 0.000 0.837 386 P CB 0.232 31.948 31.700 0.027 0.000 0.786 387 A N 0.146 122.966 122.820 0.000 0.000 1.940 387 A HA -0.326 3.994 4.320 0.000 0.000 0.221 387 A C 2.098 179.660 177.584 -0.037 0.000 1.190 387 A CA 2.281 54.310 52.037 -0.013 0.000 0.647 387 A CB -1.314 17.678 19.000 -0.013 0.000 0.821 387 A HN 0.276 nan 8.150 nan 0.000 0.457 388 E N -0.804 119.371 120.200 -0.042 0.000 2.072 388 E HA -0.054 4.296 4.350 0.000 0.000 0.190 388 E C 1.965 178.502 176.600 -0.105 0.000 0.982 388 E CA 0.985 57.339 56.400 -0.076 0.000 0.803 388 E CB -0.263 29.400 29.700 -0.063 0.000 0.755 388 E HN 0.391 nan 8.360 nan 0.000 0.453 389 V N 1.621 121.510 119.914 -0.041 0.000 2.343 389 V HA -0.281 3.840 4.120 0.000 0.000 0.247 389 V C 2.358 178.415 176.094 -0.060 0.000 1.051 389 V CA 2.120 64.421 62.300 0.002 0.000 1.036 389 V CB -0.422 31.466 31.823 0.109 0.000 0.654 389 V HN 0.280 nan 8.190 nan 0.000 0.451 390 E N 0.258 120.433 120.200 -0.042 0.000 2.077 390 E HA -0.205 4.145 4.350 0.000 0.000 0.193 390 E C 2.242 178.770 176.600 -0.119 0.000 0.989 390 E CA 1.319 57.692 56.400 -0.045 0.000 0.800 390 E CB -0.296 29.402 29.700 -0.003 0.000 0.746 390 E HN 0.554 nan 8.360 nan 0.000 0.452 391 A N 0.794 123.532 122.820 -0.137 0.000 1.940 391 A HA -0.168 4.152 4.320 0.000 0.000 0.219 391 A C 2.168 179.580 177.584 -0.287 0.000 1.176 391 A CA 1.293 53.229 52.037 -0.169 0.000 0.631 391 A CB -0.630 18.278 19.000 -0.153 0.000 0.814 391 A HN 0.325 nan 8.150 nan 0.000 0.446 392 L N -1.499 119.455 121.223 -0.447 0.000 2.109 392 L HA -0.091 4.249 4.340 0.000 0.000 0.207 392 L C 2.762 179.231 176.870 -0.668 0.000 1.086 392 L CA 1.375 55.769 54.840 -0.743 0.000 0.760 392 L CB -0.458 40.772 42.059 -1.382 0.000 0.910 392 L HN 0.412 nan 8.230 nan 0.000 0.437 393 R N 0.573 120.774 120.500 -0.499 0.000 2.081 393 R HA -0.180 4.160 4.340 0.000 0.000 0.235 393 R C 2.104 178.026 176.300 -0.630 0.000 1.131 393 R CA 1.545 57.432 56.100 -0.356 0.000 0.960 393 R CB -0.007 30.154 30.300 -0.231 0.000 0.856 393 R HN 0.386 nan 8.270 nan 0.000 0.436 394 E N 0.107 120.045 120.200 -0.437 0.000 2.077 394 E HA -0.168 4.182 4.350 0.000 0.000 0.193 394 E C 1.938 178.497 176.600 -0.069 0.000 0.989 394 E CA 1.209 57.502 56.400 -0.179 0.000 0.800 394 E CB 0.128 29.866 29.700 0.064 0.000 0.746 394 E HN 0.249 nan 8.360 nan 0.000 0.452 395 K N 0.224 120.535 120.400 -0.147 0.000 2.152 395 K HA -0.123 4.197 4.320 0.000 0.000 0.206 395 K C 1.977 178.553 176.600 -0.041 0.000 1.048 395 K CA 0.910 57.138 56.287 -0.100 0.000 0.933 395 K CB 0.080 32.467 32.500 -0.188 0.000 0.721 395 K HN 0.029 nan 8.250 nan 0.000 0.447 396 V N 0.518 120.388 119.914 -0.073 0.000 2.719 396 V HA -0.200 3.920 4.120 0.000 0.000 0.252 396 V C 1.729 177.910 176.094 0.145 0.000 1.065 396 V CA 1.276 63.600 62.300 0.040 0.000 1.086 396 V CB -0.522 31.354 31.823 0.088 0.000 0.700 396 V HN 0.184 nan 8.190 nan 0.000 0.467 397 Y N 1.097 121.486 120.300 0.149 0.000 2.036 397 Y HA -0.219 4.332 4.550 0.000 0.000 0.273 397 Y C 2.615 178.558 175.900 0.073 0.000 1.135 397 Y CA 1.105 59.352 58.100 0.244 0.000 1.106 397 Y CB -1.614 36.991 38.460 0.242 0.000 0.976 397 Y HN 0.181 nan 8.280 nan 0.000 0.483 398 A N -0.320 122.621 122.820 0.200 0.000 1.859 398 A HA -0.343 3.977 4.320 0.000 0.000 0.218 398 A C 2.599 180.173 177.584 -0.017 0.000 1.242 398 A CA 3.191 55.246 52.037 0.030 0.000 0.661 398 A CB -1.655 17.369 19.000 0.039 0.000 0.842 398 A HN 0.459 nan 8.150 nan 0.000 0.455 399 S N -0.841 114.880 115.700 0.036 0.000 2.378 399 S HA -0.253 4.217 4.470 0.000 0.000 0.229 399 S C 1.961 176.605 174.600 0.073 0.000 1.052 399 S CA 2.108 60.338 58.200 0.051 0.000 1.084 399 S CB -0.634 62.602 63.200 0.059 0.000 0.950 399 S HN 0.777 nan 8.310 nan 0.000 0.440 400 L N 1.704 122.984 121.223 0.094 0.000 2.042 400 L HA -0.035 4.305 4.340 0.000 0.000 0.210 400 L C 2.312 179.230 176.870 0.081 0.000 1.076 400 L CA 2.655 57.584 54.840 0.149 0.000 0.749 400 L CB -0.922 41.311 42.059 0.290 0.000 0.893 400 L HN 0.514 nan 8.230 nan 0.000 0.432 401 E N -0.538 119.475 120.200 -0.311 0.000 2.028 401 E HA -0.225 4.125 4.350 0.000 0.000 0.191 401 E C 2.154 178.652 176.600 -0.170 0.000 0.988 401 E CA 1.119 57.140 56.400 -0.632 0.000 0.799 401 E CB -0.257 28.690 29.700 -1.255 0.000 0.755 401 E HN 0.611 nan 8.360 nan 0.000 0.447 402 A N 0.704 123.470 122.820 -0.091 0.000 1.884 402 A HA -0.275 4.046 4.320 0.000 0.000 0.219 402 A C 2.121 179.757 177.584 0.086 0.000 1.197 402 A CA 1.949 53.991 52.037 0.009 0.000 0.637 402 A CB -1.287 17.732 19.000 0.030 0.000 0.827 402 A HN 0.639 nan 8.150 nan 0.000 0.450 403 Y N -0.051 120.253 120.300 0.007 0.000 2.114 403 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 403 Y C 2.662 178.637 175.900 0.124 0.000 1.165 403 Y CA 1.694 59.816 58.100 0.036 0.000 1.148 403 Y CB -0.851 37.634 38.460 0.040 0.000 0.972 403 Y HN 0.389 nan 8.280 nan 0.000 0.504 404 C N 1.019 120.492 119.300 0.288 0.000 2.432 404 C HA -0.174 4.286 4.460 0.000 0.000 0.277 404 C C 2.599 177.691 174.990 0.169 0.000 1.249 404 C CA 1.573 60.764 59.018 0.287 0.000 1.725 404 C CB -0.951 26.966 27.740 0.296 0.000 2.028 404 C HN 0.524 nan 8.230 nan 0.000 0.477 405 K N -0.831 119.627 120.400 0.096 0.000 2.362 405 K HA -0.148 4.172 4.320 0.000 0.000 0.200 405 K C 1.628 178.255 176.600 0.045 0.000 1.046 405 K CA 1.132 57.458 56.287 0.065 0.000 0.952 405 K CB -0.234 32.283 32.500 0.028 0.000 0.753 405 K HN 0.744 nan 8.250 nan 0.000 0.466 406 H N 0.359 119.367 119.070 -0.102 0.000 2.337 406 H HA 0.031 4.587 4.556 0.000 0.000 0.311 406 H C 1.978 177.155 175.328 -0.252 0.000 1.054 406 H CA 1.027 56.979 56.048 -0.160 0.000 1.385 406 H CB 0.428 30.086 29.762 -0.173 0.000 1.437 406 H HN -0.189 nan 8.280 nan 0.000 0.553 407 K N -0.223 120.074 120.400 -0.171 0.000 2.217 407 K HA -0.040 4.280 4.320 0.000 0.000 0.202 407 K C -0.254 175.955 176.600 -0.651 0.000 1.051 407 K CA 1.035 57.039 56.287 -0.472 0.000 0.952 407 K CB 0.276 32.261 32.500 -0.858 0.000 0.736 407 K HN 0.403 nan 8.250 nan 0.000 0.453 408 Y N -0.410 119.862 120.300 -0.047 0.000 2.577 408 Y HA 0.238 4.788 4.550 0.000 0.000 0.307 408 Y C -1.954 173.945 175.900 -0.000 0.000 0.940 408 Y CA -1.997 56.100 58.100 -0.004 0.000 1.132 408 Y CB 0.924 39.402 38.460 0.029 0.000 1.184 408 Y HN 0.062 nan 8.280 nan 0.000 0.611 409 P HA -0.250 nan 4.420 nan 0.000 0.220 409 P C 0.944 178.270 177.300 0.044 0.000 1.144 409 P CA 1.690 64.807 63.100 0.029 0.000 0.800 409 P CB 0.471 32.151 31.700 -0.034 0.000 0.772 410 E N 0.118 120.353 120.200 0.059 0.000 2.489 410 E HA -0.057 4.293 4.350 0.000 0.000 0.193 410 E C 0.370 177.013 176.600 0.072 0.000 1.057 410 E CA 0.296 56.728 56.400 0.054 0.000 0.866 410 E CB -0.352 29.376 29.700 0.046 0.000 0.916 410 E HN 0.371 nan 8.360 nan 0.000 0.500 411 Q N 1.221 121.081 119.800 0.101 0.000 2.644 411 Q HA 0.251 4.591 4.340 0.000 0.000 0.245 411 Q C -2.114 173.937 176.000 0.084 0.000 1.064 411 Q CA -1.837 54.019 55.803 0.089 0.000 0.860 411 Q CB 1.659 30.456 28.738 0.099 0.000 1.145 411 Q HN 0.020 nan 8.270 nan 0.000 0.515 412 P HA -0.147 nan 4.420 nan 0.000 0.222 412 P C 0.884 178.228 177.300 0.073 0.000 1.142 412 P CA 1.050 64.187 63.100 0.061 0.000 0.788 412 P CB 0.318 32.044 31.700 0.042 0.000 0.767 413 G N -1.594 107.246 108.800 0.067 0.000 3.651 413 G HA2 0.036 3.996 3.960 0.000 0.000 0.279 413 G HA3 0.036 3.996 3.960 0.000 0.000 0.279 413 G C 1.304 176.249 174.900 0.076 0.000 1.024 413 G CA -0.229 44.913 45.100 0.069 0.000 0.813 413 G HN 0.004 nan 8.290 nan 0.000 0.518 414 R N 0.435 120.991 120.500 0.093 0.000 2.094 414 R HA -0.147 4.193 4.340 0.000 0.000 0.239 414 R C 1.936 178.325 176.300 0.149 0.000 1.137 414 R CA 1.634 57.781 56.100 0.078 0.000 0.943 414 R CB -0.775 29.573 30.300 0.080 0.000 0.850 414 R HN 0.276 nan 8.270 nan 0.000 0.433 415 F N 0.650 120.624 119.950 0.039 0.000 2.154 415 F HA -0.161 4.366 4.527 0.000 0.000 0.301 415 F C 1.940 177.752 175.800 0.020 0.000 1.087 415 F CA 1.486 59.514 58.000 0.048 0.000 1.274 415 F CB -0.863 38.170 39.000 0.056 0.000 1.009 415 F HN 0.165 nan 8.300 nan 0.000 0.485 416 A N 0.041 122.845 122.820 -0.026 0.000 1.855 416 A HA -0.173 4.147 4.320 0.000 0.000 0.215 416 A C 2.314 179.824 177.584 -0.125 0.000 1.191 416 A CA 1.588 53.534 52.037 -0.152 0.000 0.613 416 A CB -0.730 18.235 19.000 -0.059 0.000 0.829 416 A HN 0.379 nan 8.150 nan 0.000 0.442 417 K N -0.477 119.888 120.400 -0.058 0.000 2.211 417 K HA -0.102 4.218 4.320 0.000 0.000 0.204 417 K C 1.799 178.361 176.600 -0.064 0.000 1.047 417 K CA 1.254 57.508 56.287 -0.055 0.000 0.935 417 K CB -0.368 32.109 32.500 -0.038 0.000 0.728 417 K HN 0.502 nan 8.250 nan 0.000 0.452 418 L N 0.365 121.551 121.223 -0.061 0.000 2.007 418 L HA -0.158 4.182 4.340 0.000 0.000 0.205 418 L C 2.274 179.092 176.870 -0.088 0.000 1.073 418 L CA 0.964 55.776 54.840 -0.047 0.000 0.744 418 L CB -0.459 41.611 42.059 0.019 0.000 0.898 418 L HN 0.133 nan 8.230 nan 0.000 0.435 419 L N -0.201 120.916 121.223 -0.178 0.000 2.079 419 L HA -0.245 4.095 4.340 0.000 0.000 0.210 419 L C 2.377 179.173 176.870 -0.124 0.000 1.081 419 L CA 1.163 55.894 54.840 -0.183 0.000 0.752 419 L CB -0.470 41.377 42.059 -0.353 0.000 0.896 419 L HN 0.304 nan 8.230 nan 0.000 0.433 420 L N -0.602 120.549 121.223 -0.121 0.000 2.633 420 L HA -0.115 4.225 4.340 0.000 0.000 0.235 420 L C 2.466 179.294 176.870 -0.071 0.000 1.163 420 L CA 0.196 54.983 54.840 -0.089 0.000 0.859 420 L CB -0.395 41.615 42.059 -0.081 0.000 0.973 420 L HN 0.242 nan 8.230 nan 0.000 0.451 421 R N -0.201 120.257 120.500 -0.069 0.000 2.161 421 R HA 0.069 4.409 4.340 0.000 0.000 0.213 421 R C 2.112 178.374 176.300 -0.064 0.000 1.055 421 R CA 0.668 56.730 56.100 -0.064 0.000 0.996 421 R CB -0.351 29.913 30.300 -0.060 0.000 0.901 421 R HN 0.370 nan 8.270 nan 0.000 0.456 422 L N 0.729 121.919 121.223 -0.056 0.000 2.079 422 L HA -0.132 4.208 4.340 0.000 0.000 0.210 422 L C -0.625 176.217 176.870 -0.047 0.000 1.081 422 L CA 1.499 56.311 54.840 -0.046 0.000 0.752 422 L CB -1.496 40.548 42.059 -0.024 0.000 0.896 422 L HN 0.093 nan 8.230 nan 0.000 0.433 423 P HA -0.151 nan 4.420 nan 0.000 0.215 423 P C 1.542 178.812 177.300 -0.050 0.000 1.157 423 P CA 1.713 64.786 63.100 -0.044 0.000 0.863 423 P CB 0.005 31.678 31.700 -0.045 0.000 0.787 424 A N -0.766 122.020 122.820 -0.056 0.000 1.972 424 A HA -0.177 4.143 4.320 0.000 0.000 0.219 424 A C 2.115 179.656 177.584 -0.070 0.000 1.169 424 A CA 1.422 53.422 52.037 -0.061 0.000 0.635 424 A CB -1.620 17.341 19.000 -0.065 0.000 0.810 424 A HN 0.164 nan 8.150 nan 0.000 0.446 425 L N -0.599 120.577 121.223 -0.077 0.000 2.109 425 L HA -0.005 4.335 4.340 0.000 0.000 0.207 425 L C 2.319 179.139 176.870 -0.083 0.000 1.086 425 L CA 2.174 56.958 54.840 -0.094 0.000 0.760 425 L CB -0.508 41.490 42.059 -0.101 0.000 0.910 425 L HN 0.355 nan 8.230 nan 0.000 0.437 426 R N -0.678 119.783 120.500 -0.066 0.000 2.092 426 R HA -0.056 4.284 4.340 0.000 0.000 0.231 426 R C 2.236 178.505 176.300 -0.052 0.000 1.119 426 R CA 1.914 57.980 56.100 -0.057 0.000 0.970 426 R CB -0.808 29.468 30.300 -0.041 0.000 0.864 426 R HN 0.419 nan 8.270 nan 0.000 0.440 427 S N 0.176 115.847 115.700 -0.048 0.000 2.345 427 S HA 0.002 4.472 4.470 0.000 0.000 0.220 427 S C 1.854 176.431 174.600 -0.039 0.000 1.031 427 S CA 1.318 59.493 58.200 -0.042 0.000 0.996 427 S CB -0.249 62.925 63.200 -0.043 0.000 0.882 427 S HN 0.303 nan 8.310 nan 0.000 0.445 428 I N 1.428 121.970 120.570 -0.047 0.000 2.315 428 I HA -0.214 3.956 4.170 0.000 0.000 0.251 428 I C 2.453 178.553 176.117 -0.028 0.000 1.125 428 I CA 1.163 62.441 61.300 -0.036 0.000 1.392 428 I CB -0.761 37.202 38.000 -0.060 0.000 1.065 428 I HN 0.373 nan 8.210 nan 0.000 0.424 429 G N 0.895 109.661 108.800 -0.057 0.000 2.404 429 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 429 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 429 G C 1.618 176.486 174.900 -0.054 0.000 1.189 429 G CA 0.210 45.261 45.100 -0.081 0.000 0.789 429 G HN 0.276 nan 8.290 nan 0.000 0.533 430 L N 0.171 121.373 121.223 -0.034 0.000 2.353 430 L HA 0.012 4.352 4.340 0.000 0.000 0.220 430 L C 2.637 179.529 176.870 0.037 0.000 1.133 430 L CA 0.987 55.823 54.840 -0.007 0.000 0.798 430 L CB -0.134 41.919 42.059 -0.010 0.000 0.922 430 L HN 0.161 nan 8.230 nan 0.000 0.445 431 K N -0.017 120.413 120.400 0.049 0.000 2.021 431 K HA -0.092 4.228 4.320 0.000 0.000 0.205 431 K C 2.097 178.841 176.600 0.240 0.000 1.047 431 K CA 1.558 57.916 56.287 0.118 0.000 0.943 431 K CB -0.723 31.823 32.500 0.077 0.000 0.725 431 K HN 0.180 nan 8.250 nan 0.000 0.439 432 C N 0.830 120.231 119.300 0.169 0.000 2.403 432 C HA -0.058 4.402 4.460 0.000 0.000 0.282 432 C C 2.124 177.151 174.990 0.061 0.000 1.297 432 C CA 0.665 59.755 59.018 0.121 0.000 1.785 432 C CB -1.029 26.730 27.740 0.031 0.000 1.963 432 C HN 0.439 nan 8.230 nan 0.000 0.507 433 L N -0.023 121.239 121.223 0.065 0.000 2.591 433 L HA 0.116 4.456 4.340 0.000 0.000 0.228 433 L C 0.893 177.859 176.870 0.160 0.000 1.133 433 L CA 0.286 55.171 54.840 0.074 0.000 0.880 433 L CB -0.399 41.682 42.059 0.038 0.000 1.033 433 L HN 0.424 nan 8.230 nan 0.000 0.450 434 E N -0.123 120.201 120.200 0.206 0.000 2.366 434 E HA 0.111 4.461 4.350 0.000 0.000 0.266 434 E C -0.308 176.473 176.600 0.300 0.000 1.051 434 E CA -0.332 56.223 56.400 0.258 0.000 0.884 434 E CB 0.568 30.460 29.700 0.320 0.000 1.006 434 E HN 0.298 nan 8.360 nan 0.000 0.417 435 H N 2.553 121.672 119.070 0.082 0.000 2.928 435 H HA -0.045 4.512 4.556 0.000 0.000 0.338 435 H C 1.349 176.735 175.328 0.097 0.000 1.047 435 H CA -0.594 55.448 56.048 -0.010 0.000 1.435 435 H CB 0.858 30.493 29.762 -0.211 0.000 1.428 435 H HN 0.544 nan 8.280 nan 0.000 0.590 436 L N 2.641 123.980 121.223 0.193 0.000 2.103 436 L HA -0.304 4.036 4.340 0.000 0.000 0.215 436 L C 2.047 179.106 176.870 0.314 0.000 1.080 436 L CA 1.333 56.296 54.840 0.205 0.000 0.764 436 L CB -0.276 41.853 42.059 0.117 0.000 0.890 436 L HN 0.611 nan 8.230 nan 0.000 0.435 437 F N -0.165 119.863 119.950 0.130 0.000 2.128 437 F HA -0.204 4.323 4.527 0.000 0.000 0.295 437 F C 2.014 177.984 175.800 0.283 0.000 1.100 437 F CA 1.484 59.569 58.000 0.142 0.000 1.260 437 F CB -0.636 38.394 39.000 0.049 0.000 1.009 437 F HN -0.027 nan 8.300 nan 0.000 0.476 438 F N -1.422 118.472 119.950 -0.093 0.000 2.206 438 F HA -0.175 4.353 4.527 0.000 0.000 0.298 438 F C 2.383 178.105 175.800 -0.130 0.000 1.090 438 F CA 0.616 58.466 58.000 -0.249 0.000 1.323 438 F CB -0.650 38.255 39.000 -0.157 0.000 1.028 438 F HN 0.092 nan 8.300 nan 0.000 0.492 439 F N 1.542 121.554 119.950 0.104 0.000 2.075 439 F HA -0.245 4.282 4.527 0.000 0.000 0.297 439 F C 2.310 178.120 175.800 0.017 0.000 1.113 439 F CA 1.867 59.900 58.000 0.056 0.000 1.218 439 F CB -0.256 38.787 39.000 0.072 0.000 0.984 439 F HN -0.274 nan 8.300 nan 0.000 0.472 440 K N 0.851 121.392 120.400 0.236 0.000 1.992 440 K HA -0.040 4.280 4.320 0.000 0.000 0.210 440 K C 0.302 176.876 176.600 -0.043 0.000 1.036 440 K CA 0.837 57.193 56.287 0.116 0.000 0.946 440 K CB -1.022 31.614 32.500 0.226 0.000 0.742 440 K HN 0.095 nan 8.250 nan 0.000 0.442 441 L N 2.664 123.841 121.223 -0.076 0.000 4.421 441 L HA -0.166 4.174 4.340 0.000 0.000 0.463 441 L C -0.920 175.877 176.870 -0.123 0.000 1.120 441 L CA 0.828 55.570 54.840 -0.164 0.000 0.782 441 L CB -1.084 40.663 42.059 -0.520 0.000 1.179 441 L HN 0.231 nan 8.230 nan 0.000 0.674 442 I N 4.687 125.224 120.570 -0.056 0.000 2.598 442 I HA 0.101 4.271 4.170 0.000 0.000 0.284 442 I C 1.649 177.737 176.117 -0.049 0.000 1.140 442 I CA 0.575 61.843 61.300 -0.053 0.000 1.420 442 I CB 0.271 38.259 38.000 -0.021 0.000 1.387 442 I HN 0.742 nan 8.210 nan 0.000 0.553 443 G N 4.712 113.475 108.800 -0.063 0.000 2.583 443 G HA2 0.140 4.100 3.960 0.000 0.000 0.275 443 G HA3 0.140 4.100 3.960 0.000 0.000 0.275 443 G C -0.768 174.113 174.900 -0.032 0.000 1.342 443 G CA -0.507 44.561 45.100 -0.052 0.000 1.030 443 G HN 0.780 nan 8.290 nan 0.000 0.520 444 D N -1.196 119.187 120.400 -0.028 0.000 2.472 444 D HA 0.356 4.997 4.640 0.000 0.000 0.234 444 D C 0.031 176.315 176.300 -0.026 0.000 1.088 444 D CA -0.579 53.408 54.000 -0.021 0.000 0.882 444 D CB 0.739 41.531 40.800 -0.014 0.000 1.037 444 D HN 0.162 nan 8.370 nan 0.000 0.520 445 T N 4.526 119.064 114.554 -0.026 0.000 2.461 445 T HA -0.096 4.254 4.350 0.000 0.000 0.206 445 T C -1.609 173.072 174.700 -0.032 0.000 1.254 445 T CA -0.479 61.603 62.100 -0.029 0.000 3.925 445 T CB -1.054 67.798 68.868 -0.025 0.000 0.561 445 T HN 0.448 nan 8.240 nan 0.000 0.200 446 P HA 0.030 nan 4.420 nan 0.000 0.268 446 P C -0.262 177.011 177.300 -0.044 0.000 1.189 446 P CA 0.098 63.175 63.100 -0.038 0.000 0.771 446 P CB 0.598 32.277 31.700 -0.035 0.000 0.822 447 I N 1.680 122.215 120.570 -0.058 0.000 2.405 447 I HA 0.150 4.320 4.170 0.000 0.000 0.280 447 I C 0.507 176.572 176.117 -0.086 0.000 1.027 447 I CA -0.326 60.930 61.300 -0.074 0.000 1.161 447 I CB 0.993 38.936 38.000 -0.094 0.000 1.300 447 I HN 0.118 nan 8.210 nan 0.000 0.463 448 D N 5.196 125.559 120.400 -0.062 0.000 3.032 448 D HA 0.027 4.668 4.640 0.000 0.000 0.241 448 D C 1.267 177.533 176.300 -0.057 0.000 1.196 448 D CA 0.180 54.152 54.000 -0.045 0.000 0.927 448 D CB 0.482 41.269 40.800 -0.023 0.000 1.129 448 D HN 0.526 nan 8.370 nan 0.000 0.458 449 T N -0.264 114.210 114.554 -0.132 0.000 2.668 449 T HA -0.128 4.222 4.350 0.000 0.000 0.262 449 T C 1.808 176.459 174.700 -0.082 0.000 1.045 449 T CA 0.878 62.878 62.100 -0.166 0.000 1.152 449 T CB -0.254 68.428 68.868 -0.309 0.000 0.864 449 T HN 0.325 nan 8.240 nan 0.000 0.419 450 F N 0.722 120.665 119.950 -0.011 0.000 2.120 450 F HA -0.086 4.441 4.527 0.000 0.000 0.300 450 F C 2.321 178.114 175.800 -0.012 0.000 1.095 450 F CA 0.685 58.678 58.000 -0.011 0.000 1.249 450 F CB -0.220 38.773 39.000 -0.012 0.000 0.995 450 F HN 0.091 nan 8.300 nan 0.000 0.480 451 L N -0.838 120.487 121.223 0.171 0.000 2.068 451 L HA -0.199 4.141 4.340 0.000 0.000 0.204 451 L C 2.446 179.349 176.870 0.055 0.000 1.076 451 L CA 0.780 55.674 54.840 0.091 0.000 0.753 451 L CB -0.386 41.708 42.059 0.058 0.000 0.910 451 L HN 0.211 nan 8.230 nan 0.000 0.439 452 M N 0.424 120.044 119.600 0.034 0.000 2.192 452 M HA -0.268 4.213 4.480 0.000 0.000 0.259 452 M C 1.785 178.099 176.300 0.023 0.000 1.071 452 M CA 1.785 57.093 55.300 0.014 0.000 1.082 452 M CB -0.468 32.127 32.600 -0.007 0.000 1.373 452 M HN 0.243 nan 8.290 nan 0.000 0.408 453 E N -0.304 119.924 120.200 0.046 0.000 1.994 453 E HA -0.217 4.133 4.350 0.000 0.000 0.197 453 E C 2.012 178.640 176.600 0.046 0.000 0.982 453 E CA 1.558 57.990 56.400 0.054 0.000 0.855 453 E CB -0.442 29.319 29.700 0.101 0.000 0.806 453 E HN 0.519 nan 8.360 nan 0.000 0.495 454 M N 0.255 119.890 119.600 0.058 0.000 2.211 454 M HA -0.333 4.147 4.480 0.000 0.000 0.244 454 M C 2.228 178.541 176.300 0.021 0.000 1.077 454 M CA 1.718 57.039 55.300 0.035 0.000 1.053 454 M CB -0.337 32.283 32.600 0.034 0.000 1.347 454 M HN 0.338 nan 8.290 nan 0.000 0.395 455 L N -1.047 120.188 121.223 0.020 0.000 2.131 455 L HA -0.232 4.108 4.340 0.000 0.000 0.210 455 L C 2.165 179.040 176.870 0.009 0.000 1.092 455 L CA 1.427 56.274 54.840 0.011 0.000 0.759 455 L CB -0.536 41.528 42.059 0.009 0.000 0.903 455 L HN 0.399 nan 8.230 nan 0.000 0.435 456 E N 0.091 120.298 120.200 0.012 0.000 2.051 456 E HA -0.012 4.338 4.350 0.000 0.000 0.189 456 E C 1.242 177.847 176.600 0.009 0.000 0.979 456 E CA 0.470 56.876 56.400 0.009 0.000 0.803 456 E CB -0.006 29.700 29.700 0.010 0.000 0.761 456 E HN 0.452 nan 8.360 nan 0.000 0.451 457 A N 0.000 122.828 122.820 0.013 0.000 2.254 457 A HA 0.000 4.320 4.320 0.000 0.000 0.244 457 A CA 0.000 52.043 52.037 0.011 0.000 0.836 457 A CB 0.000 19.008 19.000 0.014 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486