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 1fby_1_A DATA FIRST_RESID 224 DATA SEQUENCE SSANEDMPVE RILEAELAVE PXXXXXXXXX XXXXXXXXXD PVTNICQAAD DATA SEQUENCE KQLFTLVEWA KRIPHFSELP LDDQVILLRA GWNELLIASF SHRSIAVKDG DATA SEQUENCE ILLATGLHVH RNSAHSAGVG AIFDRVLTEL VSKMRDMQMD KTELGCLRAI DATA SEQUENCE VLFNPDSKGL SNPAEVEALR EKVYASLEAY CKHKYPEQPG RFAKLLLRLP DATA SEQUENCE ALRSIGLKCL EHLFFFKLIG DTPIDTFLME MLEAP 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.599 174.600 -0.001 0.000 1.055 224 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 224 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 225 S N 0.613 116.312 115.700 -0.002 0.000 2.774 225 S HA 0.118 4.588 4.470 -0.000 0.000 0.857 225 S C 0.732 175.334 174.600 0.003 0.000 0.840 225 S CA 0.974 59.174 58.200 0.001 0.000 1.521 225 S CB -1.042 62.159 63.200 0.003 0.000 1.094 225 S HN 1.702 nan 8.310 nan 0.000 0.241 226 A N 4.842 127.663 122.820 0.003 0.000 1.869 226 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 226 A C 1.793 179.387 177.584 0.016 0.000 1.203 226 A CA 2.599 54.641 52.037 0.008 0.000 0.638 226 A CB -1.209 17.795 19.000 0.006 0.000 0.831 226 A HN 1.218 nan 8.150 nan 0.000 0.450 227 N N -0.740 117.968 118.700 0.015 0.000 2.520 227 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 227 N C 1.334 176.855 175.510 0.019 0.000 1.068 227 N CA 1.093 54.153 53.050 0.018 0.000 0.911 227 N CB -0.017 38.474 38.487 0.007 0.000 0.961 227 N HN 0.453 nan 8.380 nan 0.000 0.446 228 E N -0.227 119.985 120.200 0.019 0.000 2.276 228 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 228 E C 0.753 177.383 176.600 0.049 0.000 0.983 228 E CA 0.458 56.873 56.400 0.025 0.000 0.861 228 E CB -0.035 29.675 29.700 0.017 0.000 0.817 228 E HN 0.441 nan 8.360 nan 0.000 0.485 229 D N -0.115 120.310 120.400 0.042 0.000 2.277 229 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 229 D C 0.363 176.730 176.300 0.112 0.000 0.962 229 D CA 0.621 54.651 54.000 0.050 0.000 0.865 229 D CB 0.290 41.080 40.800 -0.015 0.000 0.939 229 D HN 0.057 nan 8.370 nan 0.000 0.510 230 M N -0.089 119.562 119.600 0.086 0.000 2.302 230 M HA 0.260 4.740 4.480 -0.000 0.000 0.207 230 M C -2.905 173.426 176.300 0.053 0.000 1.016 230 M CA -1.569 53.790 55.300 0.098 0.000 0.941 230 M CB 2.090 34.741 32.600 0.085 0.000 2.701 230 M HN -0.378 nan 8.290 nan 0.000 0.377 231 P HA 0.064 nan 4.420 nan 0.000 0.266 231 P C 1.101 178.394 177.300 -0.013 0.000 1.215 231 P CA -0.195 62.908 63.100 0.006 0.000 0.763 231 P CB 0.588 32.285 31.700 -0.004 0.000 0.806 232 V N 2.016 121.914 119.914 -0.025 0.000 3.141 232 V HA -0.153 3.967 4.120 -0.000 0.000 0.265 232 V C 1.488 177.538 176.094 -0.073 0.000 1.126 232 V CA 1.322 63.578 62.300 -0.073 0.000 1.141 232 V CB -1.082 30.649 31.823 -0.153 0.000 0.743 232 V HN 0.426 nan 8.190 nan 0.000 0.492 233 E N 1.183 121.359 120.200 -0.039 0.000 2.216 233 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 233 E C 2.149 178.728 176.600 -0.035 0.000 0.988 233 E CA 0.745 57.128 56.400 -0.028 0.000 0.834 233 E CB -0.404 29.290 29.700 -0.011 0.000 0.772 233 E HN 0.599 nan 8.360 nan 0.000 0.479 234 R N 0.453 120.928 120.500 -0.042 0.000 2.090 234 R HA 0.113 4.453 4.340 -0.000 0.000 0.228 234 R C 2.557 178.812 176.300 -0.074 0.000 1.110 234 R CA 0.942 57.008 56.100 -0.057 0.000 0.973 234 R CB -0.167 30.094 30.300 -0.065 0.000 0.869 234 R HN 0.177 nan 8.270 nan 0.000 0.440 235 I N 0.734 121.264 120.570 -0.067 0.000 2.252 235 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 235 I C 2.427 178.525 176.117 -0.032 0.000 1.102 235 I CA 0.887 62.148 61.300 -0.065 0.000 1.385 235 I CB -0.199 37.774 38.000 -0.046 0.000 1.064 235 I HN 0.253 nan 8.210 nan 0.000 0.414 236 L N 0.696 121.894 121.223 -0.042 0.000 2.056 236 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 236 L C 2.611 179.481 176.870 0.001 0.000 1.078 236 L CA 1.797 56.622 54.840 -0.024 0.000 0.749 236 L CB -0.524 41.515 42.059 -0.033 0.000 0.901 236 L HN 0.267 nan 8.230 nan 0.000 0.433 237 E N 0.376 120.567 120.200 -0.014 0.000 2.070 237 E HA -0.244 4.105 4.350 -0.000 0.000 0.197 237 E C 2.139 178.736 176.600 -0.005 0.000 1.004 237 E CA 1.485 57.878 56.400 -0.011 0.000 0.805 237 E CB -0.229 29.454 29.700 -0.029 0.000 0.744 237 E HN 0.609 nan 8.360 nan 0.000 0.451 238 A N 1.024 123.822 122.820 -0.037 0.000 1.883 238 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 238 A C 2.170 179.854 177.584 0.167 0.000 1.186 238 A CA 2.061 54.062 52.037 -0.060 0.000 0.624 238 A CB -0.556 18.254 19.000 -0.317 0.000 0.822 238 A HN 0.220 nan 8.150 nan 0.000 0.444 239 E N -0.077 120.254 120.200 0.218 0.000 2.077 239 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 239 E C 1.838 178.503 176.600 0.108 0.000 0.989 239 E CA 1.199 57.725 56.400 0.210 0.000 0.800 239 E CB -0.313 29.452 29.700 0.108 0.000 0.746 239 E HN 0.617 nan 8.360 nan 0.000 0.452 240 L N -0.393 120.874 121.223 0.072 0.000 2.217 240 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 240 L C 2.376 179.281 176.870 0.058 0.000 1.107 240 L CA 0.824 55.697 54.840 0.054 0.000 0.783 240 L CB -0.405 41.677 42.059 0.039 0.000 0.919 240 L HN 0.184 nan 8.230 nan 0.000 0.442 241 A N -0.565 122.293 122.820 0.064 0.000 2.015 241 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 241 A C 2.048 179.677 177.584 0.074 0.000 1.163 241 A CA 1.325 53.397 52.037 0.058 0.000 0.646 241 A CB -0.305 18.720 19.000 0.042 0.000 0.806 241 A HN 0.244 nan 8.150 nan 0.000 0.448 242 V N 0.775 120.749 119.914 0.100 0.000 3.621 242 V HA 0.015 4.134 4.120 -0.000 0.000 0.285 242 V C 0.569 176.702 176.094 0.064 0.000 1.346 242 V CA 0.417 62.773 62.300 0.093 0.000 1.104 242 V CB -0.685 31.219 31.823 0.134 0.000 0.913 242 V HN 0.775 nan 8.190 nan 0.000 0.432 243 E N 2.697 122.931 120.200 0.057 0.000 2.344 243 E HA 0.296 4.646 4.350 -0.000 0.000 0.270 243 E C -2.110 174.522 176.600 0.054 0.000 1.021 243 E CA -1.429 55.001 56.400 0.049 0.000 0.887 243 E CB 0.192 29.921 29.700 0.049 0.000 0.997 243 E HN 0.249 nan 8.360 nan 0.000 0.429 264 P HA -0.102 nan 4.420 nan 0.000 0.215 264 P C 1.551 178.805 177.300 -0.076 0.000 1.153 264 P CA 0.556 63.609 63.100 -0.078 0.000 0.853 264 P CB 0.340 31.980 31.700 -0.101 0.000 0.788 265 V N -0.371 119.481 119.914 -0.103 0.000 2.255 265 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 265 V C 2.355 178.385 176.094 -0.107 0.000 1.051 265 V CA 2.651 64.875 62.300 -0.127 0.000 1.018 265 V CB -1.918 29.714 31.823 -0.318 0.000 0.641 265 V HN 0.179 nan 8.190 nan 0.000 0.445 266 T N 0.298 114.780 114.554 -0.120 0.000 2.737 266 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 266 T C 1.836 176.502 174.700 -0.056 0.000 1.040 266 T CA 1.731 63.778 62.100 -0.087 0.000 1.142 266 T CB -0.387 68.431 68.868 -0.084 0.000 0.861 266 T HN 0.456 nan 8.240 nan 0.000 0.456 267 N N 0.776 119.442 118.700 -0.055 0.000 2.171 267 N HA 0.085 4.824 4.740 -0.000 0.000 0.184 267 N C 1.939 177.422 175.510 -0.045 0.000 1.021 267 N CA 0.812 53.836 53.050 -0.044 0.000 0.854 267 N CB -0.247 38.214 38.487 -0.044 0.000 0.994 267 N HN 0.383 nan 8.380 nan 0.000 0.426 268 I N 0.701 121.239 120.570 -0.053 0.000 2.226 268 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 268 I C 2.169 178.278 176.117 -0.014 0.000 1.100 268 I CA 0.823 62.081 61.300 -0.070 0.000 1.374 268 I CB -0.211 37.751 38.000 -0.065 0.000 1.057 268 I HN 0.135 nan 8.210 nan 0.000 0.413 269 C N 0.138 119.449 119.300 0.019 0.000 2.422 269 C HA -0.150 4.310 4.460 -0.000 0.000 0.279 269 C C 2.784 177.801 174.990 0.044 0.000 1.305 269 C CA 0.745 59.799 59.018 0.060 0.000 1.757 269 C CB -1.072 26.703 27.740 0.059 0.000 1.962 269 C HN 0.519 nan 8.230 nan 0.000 0.499 270 Q N 0.384 120.191 119.800 0.011 0.000 2.172 270 Q HA -0.045 4.294 4.340 -0.000 0.000 0.200 270 Q C 2.464 178.483 176.000 0.031 0.000 0.964 270 Q CA 1.424 57.233 55.803 0.011 0.000 0.855 270 Q CB -0.222 28.510 28.738 -0.009 0.000 0.918 270 Q HN 0.745 nan 8.270 nan 0.000 0.444 271 A N 0.969 123.800 122.820 0.019 0.000 1.930 271 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 271 A C 2.256 179.883 177.584 0.071 0.000 1.175 271 A CA 1.385 53.438 52.037 0.027 0.000 0.627 271 A CB -0.612 18.376 19.000 -0.020 0.000 0.815 271 A HN 0.378 nan 8.150 nan 0.000 0.443 272 A N 0.045 122.918 122.820 0.089 0.000 1.877 272 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 272 A C 1.843 179.533 177.584 0.176 0.000 1.186 272 A CA 2.099 54.235 52.037 0.165 0.000 0.620 272 A CB -0.732 18.397 19.000 0.214 0.000 0.822 272 A HN 0.436 nan 8.150 nan 0.000 0.443 273 D N -0.621 119.869 120.400 0.150 0.000 2.104 273 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 273 D C 1.968 178.394 176.300 0.211 0.000 0.994 273 D CA 1.692 55.806 54.000 0.190 0.000 0.830 273 D CB -0.164 40.722 40.800 0.143 0.000 0.959 273 D HN 0.560 nan 8.370 nan 0.000 0.452 274 K N -0.055 120.439 120.400 0.157 0.000 2.044 274 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 274 K C 1.843 178.553 176.600 0.183 0.000 1.049 274 K CA 1.282 57.661 56.287 0.154 0.000 0.927 274 K CB 0.104 32.665 32.500 0.103 0.000 0.713 274 K HN 0.062 nan 8.250 nan 0.000 0.443 275 Q N 0.537 120.429 119.800 0.154 0.000 2.331 275 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 275 Q C 2.076 178.158 176.000 0.137 0.000 0.944 275 Q CA 0.453 56.336 55.803 0.134 0.000 0.892 275 Q CB -0.033 28.769 28.738 0.106 0.000 0.983 275 Q HN 0.428 nan 8.270 nan 0.000 0.482 276 L N -0.086 121.238 121.223 0.169 0.000 2.046 276 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 276 L C 2.162 179.089 176.870 0.095 0.000 1.077 276 L CA 1.377 56.299 54.840 0.135 0.000 0.747 276 L CB -0.341 41.775 42.059 0.095 0.000 0.896 276 L HN 0.131 nan 8.230 nan 0.000 0.432 277 F N 1.205 121.161 119.950 0.010 0.000 2.102 277 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 277 F C 2.738 178.543 175.800 0.009 0.000 1.105 277 F CA 2.116 60.099 58.000 -0.028 0.000 1.239 277 F CB -0.562 38.419 39.000 -0.030 0.000 0.991 277 F HN 0.232 nan 8.300 nan 0.000 0.474 278 T N -1.433 113.137 114.554 0.027 0.000 3.051 278 T HA -0.154 4.195 4.350 -0.000 0.000 0.269 278 T C 1.891 176.565 174.700 -0.043 0.000 1.127 278 T CA 1.003 63.086 62.100 -0.029 0.000 1.107 278 T CB -0.722 68.198 68.868 0.087 0.000 0.898 278 T HN 0.210 nan 8.240 nan 0.000 0.517 279 L N 1.110 122.312 121.223 -0.036 0.000 2.191 279 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 279 L C 2.671 179.544 176.870 0.004 0.000 1.103 279 L CA 0.871 55.736 54.840 0.042 0.000 0.769 279 L CB -0.801 41.281 42.059 0.038 0.000 0.908 279 L HN 0.211 nan 8.230 nan 0.000 0.438 280 V N -0.573 119.239 119.914 -0.171 0.000 2.261 280 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 280 V C 2.489 178.489 176.094 -0.157 0.000 1.047 280 V CA 1.981 64.162 62.300 -0.199 0.000 1.015 280 V CB -0.622 30.969 31.823 -0.387 0.000 0.642 280 V HN 0.561 nan 8.190 nan 0.000 0.446 281 E N -1.099 118.998 120.200 -0.172 0.000 2.153 281 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 281 E C 2.033 178.595 176.600 -0.064 0.000 0.988 281 E CA 1.619 57.962 56.400 -0.096 0.000 0.811 281 E CB -0.222 29.444 29.700 -0.057 0.000 0.746 281 E HN 0.704 nan 8.360 nan 0.000 0.466 282 W N 1.159 122.354 121.300 -0.174 0.000 2.378 282 W HA -0.092 4.568 4.660 0.000 0.000 0.313 282 W C 2.251 178.617 176.519 -0.255 0.000 1.197 282 W CA 2.376 59.614 57.345 -0.179 0.000 1.304 282 W CB -0.656 28.702 29.460 -0.171 0.000 1.148 282 W HN 0.122 nan 8.180 nan 0.000 0.494 283 A N 0.589 123.092 122.820 -0.528 0.000 1.972 283 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 283 A C 1.944 179.040 177.584 -0.813 0.000 1.169 283 A CA 1.615 52.972 52.037 -1.133 0.000 0.635 283 A CB -0.675 17.569 19.000 -1.260 0.000 0.810 283 A HN 0.205 nan 8.150 nan 0.000 0.446 284 K N -0.089 120.097 120.400 -0.356 0.000 2.280 284 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 284 K C 1.580 178.091 176.600 -0.149 0.000 1.047 284 K CA 0.998 57.236 56.287 -0.081 0.000 0.942 284 K CB -0.213 32.266 32.500 -0.036 0.000 0.739 284 K HN 0.521 nan 8.250 nan 0.000 0.457 285 R N 0.136 120.456 120.500 -0.300 0.000 2.317 285 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 285 R C 0.258 176.368 176.300 -0.317 0.000 0.914 285 R CA -0.098 55.844 56.100 -0.263 0.000 1.060 285 R CB 0.373 30.527 30.300 -0.243 0.000 1.015 285 R HN -0.031 nan 8.270 nan 0.000 0.498 286 I N 2.854 123.169 120.570 -0.426 0.000 2.371 286 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 286 I C -2.120 173.955 176.117 -0.070 0.000 1.028 286 I CA -3.147 57.954 61.300 -0.332 0.000 1.345 286 I CB 0.795 38.471 38.000 -0.541 0.000 1.407 286 I HN -0.308 nan 8.210 nan 0.000 0.501 287 P HA -0.062 nan 4.420 nan 0.000 0.259 287 P C 0.232 177.520 177.300 -0.019 0.000 1.163 287 P CA 0.909 63.921 63.100 -0.146 0.000 0.760 287 P CB 0.057 31.708 31.700 -0.083 0.000 0.762 288 H N -0.130 118.984 119.070 0.073 0.000 4.339 288 H HA -0.239 4.317 4.556 -0.001 0.000 0.128 288 H C 1.169 176.569 175.328 0.119 0.000 0.719 288 H CA 1.368 57.447 56.048 0.051 0.000 1.252 288 H CB -2.095 27.647 29.762 -0.034 0.000 0.741 288 H HN 0.467 nan 8.280 nan 0.000 0.528 289 F N 2.325 122.380 119.950 0.175 0.000 2.161 289 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 289 F C 2.342 178.184 175.800 0.070 0.000 1.089 289 F CA 2.049 60.161 58.000 0.186 0.000 1.282 289 F CB -0.092 38.949 39.000 0.069 0.000 1.010 289 F HN 0.081 nan 8.300 nan 0.000 0.485 290 S N -0.259 115.501 115.700 0.100 0.000 2.423 290 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 290 S C 1.483 176.039 174.600 -0.073 0.000 1.014 290 S CA 1.173 59.366 58.200 -0.011 0.000 0.965 290 S CB -0.312 62.909 63.200 0.036 0.000 0.785 290 S HN 0.341 nan 8.310 nan 0.000 0.495 291 E N 0.780 120.958 120.200 -0.037 0.000 2.516 291 E HA 0.180 4.530 4.350 -0.000 0.000 0.199 291 E C -0.001 176.559 176.600 -0.067 0.000 1.069 291 E CA 0.085 56.468 56.400 -0.028 0.000 0.876 291 E CB -0.190 29.529 29.700 0.033 0.000 0.843 291 E HN 0.474 nan 8.360 nan 0.000 0.530 292 L N 1.394 122.532 121.223 -0.141 0.000 2.375 292 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 292 L C -1.998 174.782 176.870 -0.150 0.000 1.058 292 L CA -2.441 52.305 54.840 -0.155 0.000 0.803 292 L CB 0.697 42.616 42.059 -0.234 0.000 1.212 292 L HN -0.134 nan 8.230 nan 0.000 0.451 293 P HA -0.038 nan 4.420 nan 0.000 0.267 293 P C 0.673 177.914 177.300 -0.100 0.000 1.205 293 P CA -0.188 62.864 63.100 -0.081 0.000 0.765 293 P CB 0.927 32.595 31.700 -0.053 0.000 0.828 294 L N 3.767 124.941 121.223 -0.082 0.000 2.085 294 L HA -0.276 4.064 4.340 -0.000 0.000 0.218 294 L C 1.663 178.502 176.870 -0.051 0.000 1.080 294 L CA 2.161 56.959 54.840 -0.070 0.000 0.776 294 L CB -0.913 41.123 42.059 -0.037 0.000 0.891 294 L HN 0.281 nan 8.230 nan 0.000 0.437 295 D N -0.720 119.660 120.400 -0.033 0.000 2.178 295 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 295 D C 1.783 178.077 176.300 -0.010 0.000 0.980 295 D CA 1.295 55.288 54.000 -0.013 0.000 0.842 295 D CB -0.169 40.627 40.800 -0.006 0.000 0.948 295 D HN 0.483 nan 8.370 nan 0.000 0.472 296 D N 0.188 120.565 120.400 -0.038 0.000 2.137 296 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 296 D C 2.113 178.391 176.300 -0.036 0.000 0.970 296 D CA 0.583 54.566 54.000 -0.029 0.000 0.837 296 D CB -0.165 40.605 40.800 -0.049 0.000 0.981 296 D HN 0.274 nan 8.370 nan 0.000 0.475 297 Q N 0.134 119.842 119.800 -0.153 0.000 2.096 297 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 297 Q C 2.257 178.352 176.000 0.157 0.000 0.982 297 Q CA 0.965 56.653 55.803 -0.192 0.000 0.850 297 Q CB -0.003 28.486 28.738 -0.415 0.000 0.901 297 Q HN 0.157 nan 8.270 nan 0.000 0.422 298 V N 0.777 120.742 119.914 0.085 0.000 2.358 298 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 298 V C 2.094 178.257 176.094 0.116 0.000 1.047 298 V CA 1.455 63.817 62.300 0.105 0.000 1.035 298 V CB -0.397 31.459 31.823 0.055 0.000 0.658 298 V HN 0.335 nan 8.190 nan 0.000 0.452 299 I N -0.402 120.225 120.570 0.095 0.000 2.226 299 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 299 I C 2.313 178.514 176.117 0.140 0.000 1.100 299 I CA 1.545 62.906 61.300 0.102 0.000 1.374 299 I CB -0.277 37.768 38.000 0.076 0.000 1.057 299 I HN 0.252 nan 8.210 nan 0.000 0.413 300 L N -0.037 121.291 121.223 0.174 0.000 2.042 300 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 300 L C 2.494 179.486 176.870 0.203 0.000 1.076 300 L CA 1.447 56.412 54.840 0.209 0.000 0.749 300 L CB -0.571 41.676 42.059 0.313 0.000 0.893 300 L HN 0.305 nan 8.230 nan 0.000 0.432 301 L N -0.829 120.532 121.223 0.228 0.000 2.156 301 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 301 L C 2.791 179.816 176.870 0.259 0.000 1.095 301 L CA 0.934 55.901 54.840 0.212 0.000 0.770 301 L CB -0.327 41.843 42.059 0.186 0.000 0.914 301 L HN 0.185 nan 8.230 nan 0.000 0.439 302 R N -0.308 120.323 120.500 0.219 0.000 2.115 302 R HA -0.095 4.244 4.340 -0.000 0.000 0.230 302 R C 2.375 178.893 176.300 0.364 0.000 1.111 302 R CA 1.148 57.405 56.100 0.261 0.000 0.976 302 R CB -0.300 30.093 30.300 0.154 0.000 0.870 302 R HN 0.333 nan 8.270 nan 0.000 0.445 303 A N 0.173 123.131 122.820 0.230 0.000 1.872 303 A HA -0.025 4.294 4.320 -0.000 0.000 0.214 303 A C 2.016 179.653 177.584 0.089 0.000 1.187 303 A CA 1.633 53.763 52.037 0.155 0.000 0.614 303 A CB -0.476 18.590 19.000 0.110 0.000 0.826 303 A HN 0.433 nan 8.150 nan 0.000 0.442 304 G N -1.341 107.509 108.800 0.083 0.000 3.324 304 G HA2 0.149 4.109 3.960 -0.000 0.000 0.251 304 G HA3 0.149 4.109 3.960 -0.000 0.000 0.251 304 G C 1.125 175.972 174.900 -0.089 0.000 1.072 304 G CA 0.439 45.514 45.100 -0.042 0.000 0.787 304 G HN 0.722 nan 8.290 nan 0.000 0.537 305 W N 2.900 124.193 121.300 -0.012 0.000 2.304 305 W HA -0.283 4.376 4.660 -0.001 0.000 0.315 305 W C 1.546 178.046 176.519 -0.032 0.000 1.233 305 W CA 1.381 58.711 57.345 -0.024 0.000 1.261 305 W CB -1.075 28.391 29.460 0.011 0.000 1.150 305 W HN 0.320 nan 8.180 nan 0.000 0.494 306 N N 1.491 119.351 118.700 -1.399 0.000 2.106 306 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 306 N C 1.476 176.665 175.510 -0.536 0.000 1.029 306 N CA 2.078 54.374 53.050 -1.257 0.000 0.848 306 N CB -1.253 36.282 38.487 -1.588 0.000 1.007 306 N HN 0.414 nan 8.380 nan 0.000 0.423 307 E N -0.005 119.935 120.200 -0.433 0.000 2.153 307 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 307 E C 1.792 178.226 176.600 -0.276 0.000 0.988 307 E CA 0.512 56.735 56.400 -0.296 0.000 0.811 307 E CB -0.023 29.539 29.700 -0.231 0.000 0.746 307 E HN 0.133 nan 8.360 nan 0.000 0.466 308 L N 0.432 121.496 121.223 -0.265 0.000 2.046 308 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 308 L C 2.091 178.783 176.870 -0.298 0.000 1.077 308 L CA 1.544 56.200 54.840 -0.307 0.000 0.747 308 L CB -0.603 41.278 42.059 -0.298 0.000 0.896 308 L HN 0.198 nan 8.230 nan 0.000 0.432 309 L N -1.600 119.517 121.223 -0.176 0.000 2.072 309 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 309 L C 2.424 179.229 176.870 -0.108 0.000 1.079 309 L CA 0.969 55.772 54.840 -0.060 0.000 0.752 309 L CB -0.391 41.738 42.059 0.117 0.000 0.906 309 L HN 0.187 nan 8.230 nan 0.000 0.436 310 I N 0.276 120.708 120.570 -0.229 0.000 2.226 310 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 310 I C 2.853 178.532 176.117 -0.730 0.000 1.100 310 I CA 1.160 62.114 61.300 -0.576 0.000 1.374 310 I CB -0.471 37.299 38.000 -0.384 0.000 1.057 310 I HN 0.192 nan 8.210 nan 0.000 0.413 311 A N 0.003 122.561 122.820 -0.437 0.000 1.883 311 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 311 A C 2.507 179.900 177.584 -0.319 0.000 1.186 311 A CA 2.295 54.119 52.037 -0.355 0.000 0.624 311 A CB -0.785 18.041 19.000 -0.290 0.000 0.822 311 A HN 0.362 nan 8.150 nan 0.000 0.444 312 S N -0.614 114.910 115.700 -0.293 0.000 2.348 312 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 312 S C 1.665 176.230 174.600 -0.060 0.000 1.033 312 S CA 1.730 59.824 58.200 -0.176 0.000 1.010 312 S CB -0.542 62.557 63.200 -0.169 0.000 0.891 312 S HN 0.842 nan 8.310 nan 0.000 0.442 313 F N 1.588 121.501 119.950 -0.062 0.000 2.325 313 F HA 0.203 4.730 4.527 -0.000 0.000 0.299 313 F C 2.069 177.840 175.800 -0.048 0.000 1.090 313 F CA 0.599 58.574 58.000 -0.041 0.000 1.392 313 F CB -1.062 37.912 39.000 -0.044 0.000 1.053 313 F HN -0.002 nan 8.300 nan 0.000 0.521 314 S N 0.104 115.479 115.700 -0.542 0.000 2.348 314 S HA -0.232 4.237 4.470 -0.000 0.000 0.221 314 S C 2.064 176.603 174.600 -0.102 0.000 1.033 314 S CA 1.386 59.377 58.200 -0.348 0.000 1.010 314 S CB -0.870 62.051 63.200 -0.465 0.000 0.891 314 S HN 0.641 nan 8.310 nan 0.000 0.442 315 H N 1.339 120.318 119.070 -0.153 0.000 2.387 315 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 315 H C 2.445 177.759 175.328 -0.023 0.000 1.090 315 H CA 1.638 57.636 56.048 -0.082 0.000 1.332 315 H CB -0.082 29.627 29.762 -0.089 0.000 1.386 315 H HN 0.232 nan 8.280 nan 0.000 0.516 316 R N 0.136 120.695 120.500 0.099 0.000 2.120 316 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 316 R C 2.209 178.538 176.300 0.049 0.000 1.123 316 R CA 1.437 57.592 56.100 0.093 0.000 0.975 316 R CB 0.046 30.422 30.300 0.127 0.000 0.866 316 R HN 0.124 nan 8.270 nan 0.000 0.446 317 S N 0.397 116.129 115.700 0.053 0.000 2.555 317 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 317 S C 1.576 176.178 174.600 0.003 0.000 0.978 317 S CA 0.352 58.587 58.200 0.058 0.000 0.934 317 S CB -0.070 63.184 63.200 0.091 0.000 0.766 317 S HN 0.315 nan 8.310 nan 0.000 0.533 318 I N 1.729 122.254 120.570 -0.076 0.000 2.399 318 I HA -0.285 3.884 4.170 -0.000 0.000 0.254 318 I C 2.526 178.617 176.117 -0.044 0.000 1.146 318 I CA 1.011 62.249 61.300 -0.103 0.000 1.412 318 I CB -0.333 37.531 38.000 -0.226 0.000 1.076 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 A N 0.217 123.026 122.820 -0.018 0.000 2.015 319 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 319 A C 1.183 178.783 177.584 0.028 0.000 1.163 319 A CA 1.391 53.433 52.037 0.009 0.000 0.646 319 A CB -0.532 18.481 19.000 0.023 0.000 0.806 319 A HN 0.304 nan 8.150 nan 0.000 0.448 320 V N -4.685 115.262 119.914 0.056 0.000 3.181 320 V HA 0.714 4.833 4.120 -0.000 0.000 0.314 320 V C -0.968 175.181 176.094 0.093 0.000 1.173 320 V CA -1.400 60.948 62.300 0.079 0.000 1.052 320 V CB 1.720 33.626 31.823 0.139 0.000 1.123 320 V HN 0.046 nan 8.190 nan 0.000 0.454 321 K N 0.467 120.938 120.400 0.120 0.000 2.324 321 K HA 0.435 4.755 4.320 -0.000 0.000 0.253 321 K C -0.976 175.723 176.600 0.165 0.000 0.932 321 K CA -0.198 56.158 56.287 0.114 0.000 0.799 321 K CB 1.303 33.858 32.500 0.091 0.000 1.154 321 K HN 0.951 nan 8.250 nan 0.000 0.425 322 D N 0.161 120.623 120.400 0.103 0.000 2.837 322 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 322 D C 0.209 176.485 176.300 -0.039 0.000 1.152 322 D CA 1.902 55.914 54.000 0.020 0.000 0.736 322 D CB -0.848 39.942 40.800 -0.018 0.000 1.084 322 D HN 0.860 nan 8.370 nan 0.000 0.429 323 G N -1.021 107.875 108.800 0.160 0.000 2.600 323 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 323 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 323 G C -1.147 173.828 174.900 0.125 0.000 1.408 323 G CA -0.493 44.720 45.100 0.188 0.000 0.782 323 G HN 0.502 nan 8.290 nan 0.000 0.482 324 I N -2.175 118.405 120.570 0.016 0.000 2.730 324 I HA 0.749 4.919 4.170 -0.000 0.000 0.298 324 I C -1.237 174.886 176.117 0.010 0.000 1.089 324 I CA -1.379 59.931 61.300 0.017 0.000 1.041 324 I CB 2.393 40.343 38.000 -0.083 0.000 1.235 324 I HN 0.319 nan 8.210 nan 0.000 0.423 325 L N 5.676 126.952 121.223 0.088 0.000 2.276 325 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 325 L C -0.160 176.733 176.870 0.038 0.000 1.024 325 L CA -0.584 54.315 54.840 0.100 0.000 0.826 325 L CB 1.313 43.453 42.059 0.136 0.000 1.211 325 L HN 0.506 nan 8.230 nan 0.000 0.422 326 L N 2.170 123.387 121.223 -0.009 0.000 2.453 326 L HA 0.263 4.603 4.340 -0.000 0.000 0.261 326 L C 1.525 178.407 176.870 0.020 0.000 1.179 326 L CA -0.161 54.656 54.840 -0.038 0.000 0.813 326 L CB 0.889 42.912 42.059 -0.059 0.000 1.110 326 L HN 0.741 nan 8.230 nan 0.000 0.466 327 A N 0.235 123.072 122.820 0.028 0.000 2.209 327 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 327 A C 1.702 179.311 177.584 0.042 0.000 1.158 327 A CA 1.299 53.365 52.037 0.049 0.000 0.742 327 A CB -0.783 18.254 19.000 0.062 0.000 0.790 327 A HN 0.883 nan 8.150 nan 0.000 0.472 328 T N -4.445 110.126 114.554 0.029 0.000 3.144 328 T HA 0.405 4.755 4.350 -0.000 0.000 0.249 328 T C 1.294 176.012 174.700 0.029 0.000 1.089 328 T CA 0.890 63.006 62.100 0.027 0.000 0.989 328 T CB 0.003 68.880 68.868 0.016 0.000 0.992 328 T HN 1.521 nan 8.240 nan 0.000 0.540 329 G N 1.041 109.863 108.800 0.037 0.000 2.143 329 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 329 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 329 G C -0.139 174.792 174.900 0.052 0.000 0.981 329 G CA 0.084 45.210 45.100 0.044 0.000 0.665 329 G HN 0.612 nan 8.290 nan 0.000 0.528 330 L N -0.352 120.900 121.223 0.048 0.000 2.352 330 L HA 0.729 5.069 4.340 -0.000 0.000 0.269 330 L C 0.394 177.321 176.870 0.096 0.000 1.034 330 L CA -1.363 53.514 54.840 0.062 0.000 0.806 330 L CB 1.557 43.633 42.059 0.028 0.000 1.244 330 L HN 0.300 nan 8.230 nan 0.000 0.447 331 H N 0.567 119.657 119.070 0.034 0.000 2.469 331 H HA 0.623 5.178 4.556 -0.000 0.000 0.342 331 H C -1.450 173.921 175.328 0.070 0.000 1.115 331 H CA -0.538 55.544 56.048 0.058 0.000 1.204 331 H CB 1.690 31.492 29.762 0.068 0.000 1.492 331 H HN 0.200 nan 8.280 nan 0.000 0.499 332 V N 5.559 125.144 119.914 -0.548 0.000 2.407 332 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 332 V C -0.380 175.504 176.094 -0.351 0.000 1.018 332 V CA -0.746 61.377 62.300 -0.296 0.000 0.842 332 V CB 0.873 32.641 31.823 -0.092 0.000 0.996 332 V HN 0.877 nan 8.190 nan 0.000 0.426 333 H N 4.161 123.073 119.070 -0.265 0.000 2.511 333 H HA 0.350 4.906 4.556 -0.000 0.000 0.346 333 H C 1.515 176.684 175.328 -0.265 0.000 1.128 333 H CA -0.322 55.672 56.048 -0.090 0.000 1.342 333 H CB 1.173 30.973 29.762 0.063 0.000 1.470 333 H HN 0.646 nan 8.280 nan 0.000 0.546 334 R N 2.409 122.528 120.500 -0.635 0.000 2.127 334 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 334 R C 0.898 177.081 176.300 -0.193 0.000 1.134 334 R CA 1.618 57.348 56.100 -0.618 0.000 0.975 334 R CB -0.305 29.924 30.300 -0.118 0.000 0.865 334 R HN 0.489 nan 8.270 nan 0.000 0.447 335 N N 1.271 120.002 118.700 0.052 0.000 2.094 335 N HA -0.131 4.608 4.740 -0.000 0.000 0.191 335 N C 1.736 177.258 175.510 0.020 0.000 1.023 335 N CA 1.990 55.096 53.050 0.093 0.000 0.857 335 N CB -0.408 38.188 38.487 0.181 0.000 1.013 335 N HN 0.290 nan 8.380 nan 0.000 0.426 336 S N 0.608 116.289 115.700 -0.032 0.000 2.402 336 S HA 0.034 4.504 4.470 -0.000 0.000 0.229 336 S C 2.076 176.589 174.600 -0.145 0.000 1.021 336 S CA 0.845 59.001 58.200 -0.073 0.000 0.974 336 S CB -0.237 62.919 63.200 -0.073 0.000 0.800 336 S HN 0.510 nan 8.310 nan 0.000 0.484 337 A N 1.530 124.158 122.820 -0.320 0.000 1.898 337 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 337 A C 1.803 179.253 177.584 -0.224 0.000 1.181 337 A CA 1.591 53.372 52.037 -0.426 0.000 0.620 337 A CB -0.819 17.510 19.000 -1.117 0.000 0.819 337 A HN 0.529 nan 8.150 nan 0.000 0.442 338 H N -0.207 118.749 119.070 -0.192 0.000 2.395 338 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 338 H C 2.499 177.801 175.328 -0.043 0.000 1.070 338 H CA 1.605 57.606 56.048 -0.080 0.000 1.356 338 H CB -0.013 29.715 29.762 -0.058 0.000 1.401 338 H HN 0.469 nan 8.280 nan 0.000 0.524 339 S N 0.108 115.850 115.700 0.070 0.000 2.399 339 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 339 S C 2.288 176.899 174.600 0.019 0.000 1.022 339 S CA 0.879 59.100 58.200 0.035 0.000 0.983 339 S CB -0.221 62.985 63.200 0.009 0.000 0.803 339 S HN 0.575 nan 8.310 nan 0.000 0.480 340 A N 0.390 123.207 122.820 -0.005 0.000 2.123 340 A HA 0.470 4.790 4.320 -0.000 0.000 0.214 340 A C 1.707 179.317 177.584 0.043 0.000 1.152 340 A CA 0.897 52.932 52.037 -0.004 0.000 0.728 340 A CB -0.680 18.295 19.000 -0.041 0.000 0.814 340 A HN 0.983 nan 8.150 nan 0.000 0.464 341 G N -1.541 107.285 108.800 0.044 0.000 2.131 341 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.223 341 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.223 341 G C 0.551 175.508 174.900 0.096 0.000 0.990 341 G CA 0.618 45.766 45.100 0.081 0.000 0.671 341 G HN 1.677 nan 8.290 nan 0.000 0.521 342 V N -2.516 117.412 119.914 0.024 0.000 2.988 342 V HA 0.717 4.837 4.120 -0.000 0.000 0.356 342 V C 1.672 177.687 176.094 -0.131 0.000 1.380 342 V CA 1.074 63.385 62.300 0.018 0.000 1.184 342 V CB 0.169 32.034 31.823 0.070 0.000 1.204 342 V HN 0.815 nan 8.190 nan 0.000 0.530 343 G N 0.637 109.235 108.800 -0.336 0.000 2.484 343 G HA2 0.025 3.985 3.960 -0.000 0.000 0.218 343 G HA3 0.025 3.985 3.960 -0.000 0.000 0.218 343 G C 1.427 176.060 174.900 -0.445 0.000 1.130 343 G CA 1.132 45.702 45.100 -0.885 0.000 0.784 343 G HN 0.830 nan 8.290 nan 0.000 0.543 344 A N 0.858 123.577 122.820 -0.169 0.000 1.855 344 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 344 A C 2.277 179.863 177.584 0.005 0.000 1.191 344 A CA 1.438 53.457 52.037 -0.030 0.000 0.613 344 A CB -0.381 18.631 19.000 0.020 0.000 0.829 344 A HN 0.334 nan 8.150 nan 0.000 0.442 345 I N -1.637 118.929 120.570 -0.007 0.000 2.394 345 I HA -0.104 4.065 4.170 -0.000 0.000 0.251 345 I C 2.042 178.155 176.117 -0.007 0.000 1.136 345 I CA 0.781 62.062 61.300 -0.031 0.000 1.425 345 I CB -0.527 37.368 38.000 -0.176 0.000 1.079 345 I HN 0.383 nan 8.210 nan 0.000 0.425 346 F N 1.310 121.181 119.950 -0.132 0.000 2.095 346 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 346 F C 2.167 177.937 175.800 -0.051 0.000 1.104 346 F CA 2.060 60.005 58.000 -0.091 0.000 1.232 346 F CB -0.286 38.632 39.000 -0.136 0.000 0.987 346 F HN 0.121 nan 8.300 nan 0.000 0.475 347 D N -0.337 120.183 120.400 0.200 0.000 2.178 347 D HA -0.132 4.507 4.640 -0.000 0.000 0.202 347 D C 2.301 178.618 176.300 0.028 0.000 0.974 347 D CA 0.839 54.927 54.000 0.146 0.000 0.841 347 D CB -0.334 40.568 40.800 0.169 0.000 0.953 347 D HN 0.256 nan 8.370 nan 0.000 0.478 348 R N 0.183 120.683 120.500 -0.000 0.000 2.075 348 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 348 R C 2.171 178.426 176.300 -0.075 0.000 1.126 348 R CA 0.608 56.690 56.100 -0.030 0.000 0.963 348 R CB -0.147 30.138 30.300 -0.026 0.000 0.858 348 R HN -0.007 nan 8.270 nan 0.000 0.435 349 V N 0.944 120.785 119.914 -0.121 0.000 2.295 349 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 349 V C 2.214 178.202 176.094 -0.176 0.000 1.049 349 V CA 1.652 63.847 62.300 -0.175 0.000 1.024 349 V CB -0.333 31.358 31.823 -0.219 0.000 0.648 349 V HN 0.336 nan 8.190 nan 0.000 0.447 350 L N 0.296 121.409 121.223 -0.185 0.000 2.046 350 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 350 L C 2.684 179.515 176.870 -0.066 0.000 1.077 350 L CA 2.173 56.940 54.840 -0.122 0.000 0.747 350 L CB -0.927 41.095 42.059 -0.061 0.000 0.896 350 L HN 0.590 nan 8.230 nan 0.000 0.432 351 T N -4.199 110.328 114.554 -0.046 0.000 2.976 351 T HA -0.041 4.309 4.350 -0.000 0.000 0.257 351 T C 1.559 176.232 174.700 -0.045 0.000 1.051 351 T CA 0.429 62.510 62.100 -0.031 0.000 1.141 351 T CB -0.114 68.748 68.868 -0.010 0.000 0.881 351 T HN 0.308 nan 8.240 nan 0.000 0.461 352 E N 0.167 120.332 120.200 -0.058 0.000 2.385 352 E HA 0.165 4.514 4.350 -0.000 0.000 0.194 352 E C 1.105 177.656 176.600 -0.082 0.000 1.013 352 E CA 0.213 56.575 56.400 -0.064 0.000 0.866 352 E CB 0.187 29.849 29.700 -0.064 0.000 0.832 352 E HN 0.277 nan 8.360 nan 0.000 0.500 353 L N -1.089 120.073 121.223 -0.102 0.000 2.862 353 L HA 0.037 4.377 4.340 -0.000 0.000 0.169 353 L C 2.029 178.833 176.870 -0.111 0.000 1.164 353 L CA 0.526 55.293 54.840 -0.122 0.000 0.858 353 L CB -0.801 41.151 42.059 -0.179 0.000 1.329 353 L HN -0.106 nan 8.230 nan 0.000 0.514 354 V N -0.285 119.556 119.914 -0.120 0.000 2.252 354 V HA -0.298 3.821 4.120 -0.000 0.000 0.249 354 V C 2.533 178.580 176.094 -0.078 0.000 1.056 354 V CA 2.248 64.487 62.300 -0.102 0.000 1.022 354 V CB -0.920 30.850 31.823 -0.089 0.000 0.641 354 V HN 0.403 nan 8.190 nan 0.000 0.445 355 S N -0.648 115.016 115.700 -0.061 0.000 2.356 355 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 355 S C 2.022 176.595 174.600 -0.044 0.000 1.032 355 S CA 1.209 59.383 58.200 -0.043 0.000 1.005 355 S CB -0.295 62.887 63.200 -0.030 0.000 0.867 355 S HN 0.487 nan 8.310 nan 0.000 0.449 356 K N 1.098 121.468 120.400 -0.050 0.000 2.097 356 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 356 K C 1.973 178.546 176.600 -0.045 0.000 1.049 356 K CA 1.095 57.354 56.287 -0.046 0.000 0.933 356 K CB -0.446 32.024 32.500 -0.050 0.000 0.717 356 K HN 0.448 nan 8.250 nan 0.000 0.442 357 M N -0.197 119.371 119.600 -0.053 0.000 2.193 357 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 357 M C 2.398 178.660 176.300 -0.063 0.000 1.071 357 M CA 1.188 56.462 55.300 -0.044 0.000 1.140 357 M CB -0.247 32.328 32.600 -0.042 0.000 1.369 357 M HN 0.026 nan 8.290 nan 0.000 0.423 358 R N 0.891 121.343 120.500 -0.080 0.000 2.083 358 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 358 R C 1.530 177.807 176.300 -0.038 0.000 1.137 358 R CA 2.089 58.147 56.100 -0.070 0.000 0.951 358 R CB -0.190 30.075 30.300 -0.058 0.000 0.851 358 R HN 0.286 nan 8.270 nan 0.000 0.434 359 D N 0.531 120.913 120.400 -0.032 0.000 2.144 359 D HA -0.169 4.470 4.640 -0.000 0.000 0.200 359 D C 1.799 178.087 176.300 -0.020 0.000 0.978 359 D CA 1.767 55.754 54.000 -0.021 0.000 0.833 359 D CB -0.130 40.658 40.800 -0.019 0.000 0.961 359 D HN 0.520 nan 8.370 nan 0.000 0.470 360 M N -0.863 118.719 119.600 -0.029 0.000 2.495 360 M HA 0.184 4.664 4.480 -0.000 0.000 0.237 360 M C -0.255 176.020 176.300 -0.042 0.000 1.131 360 M CA 0.260 55.536 55.300 -0.040 0.000 1.032 360 M CB 0.195 32.763 32.600 -0.053 0.000 1.513 360 M HN -0.273 nan 8.290 nan 0.000 0.488 361 Q N 1.798 121.589 119.800 -0.015 0.000 2.452 361 Q HA -0.130 4.209 4.340 -0.000 0.000 0.318 361 Q C -0.269 175.762 176.000 0.051 0.000 1.386 361 Q CA 0.550 56.363 55.803 0.018 0.000 0.872 361 Q CB -1.395 27.370 28.738 0.046 0.000 1.151 361 Q HN 0.770 nan 8.270 nan 0.000 0.417 362 M N 1.913 121.553 119.600 0.066 0.000 2.260 362 M HA -0.019 4.461 4.480 -0.000 0.000 0.348 362 M C 0.388 176.864 176.300 0.293 0.000 1.342 362 M CA 0.569 55.953 55.300 0.140 0.000 1.040 362 M CB 0.359 33.062 32.600 0.172 0.000 1.810 362 M HN 0.263 nan 8.290 nan 0.000 0.453 363 D N 4.578 125.119 120.400 0.235 0.000 2.332 363 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 363 D C 0.359 176.698 176.300 0.065 0.000 1.050 363 D CA -0.641 53.502 54.000 0.238 0.000 0.970 363 D CB 0.739 41.721 40.800 0.304 0.000 1.141 363 D HN 0.356 nan 8.370 nan 0.000 0.485 364 K N 0.295 120.706 120.400 0.018 0.000 2.173 364 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 364 K C 1.793 178.317 176.600 -0.127 0.000 1.046 364 K CA 1.340 57.548 56.287 -0.132 0.000 0.929 364 K CB -0.805 31.675 32.500 -0.032 0.000 0.720 364 K HN 0.584 nan 8.250 nan 0.000 0.453 365 T N 1.021 115.520 114.554 -0.091 0.000 2.821 365 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 365 T C 1.748 176.321 174.700 -0.212 0.000 1.046 365 T CA 1.211 63.190 62.100 -0.201 0.000 1.139 365 T CB -0.006 68.609 68.868 -0.422 0.000 0.871 365 T HN 0.373 nan 8.240 nan 0.000 0.454 366 E N 0.498 120.620 120.200 -0.131 0.000 2.072 366 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 366 E C 2.126 178.677 176.600 -0.082 0.000 0.985 366 E CA 0.754 57.124 56.400 -0.049 0.000 0.801 366 E CB -0.206 29.532 29.700 0.064 0.000 0.750 366 E HN 0.249 nan 8.360 nan 0.000 0.452 367 L N 0.504 121.630 121.223 -0.163 0.000 2.046 367 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 367 L C 2.156 178.929 176.870 -0.162 0.000 1.077 367 L CA 2.218 56.919 54.840 -0.232 0.000 0.747 367 L CB -0.746 40.995 42.059 -0.530 0.000 0.896 367 L HN 0.099 nan 8.230 nan 0.000 0.432 368 G N -1.271 107.457 108.800 -0.119 0.000 2.422 368 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 368 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 368 G C 1.513 176.435 174.900 0.037 0.000 1.146 368 G CA 0.972 46.074 45.100 0.002 0.000 0.769 368 G HN 0.547 nan 8.290 nan 0.000 0.547 369 C N 0.179 119.466 119.300 -0.022 0.000 2.466 369 C HA 0.160 4.620 4.460 -0.000 0.000 0.278 369 C C 2.880 177.859 174.990 -0.018 0.000 1.288 369 C CA 0.263 59.279 59.018 -0.005 0.000 1.722 369 C CB -0.965 26.773 27.740 -0.003 0.000 2.017 369 C HN 0.422 nan 8.230 nan 0.000 0.488 370 L N 0.290 121.486 121.223 -0.044 0.000 2.083 370 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 370 L C 2.854 179.676 176.870 -0.080 0.000 1.083 370 L CA 1.495 56.292 54.840 -0.071 0.000 0.752 370 L CB -0.682 41.325 42.059 -0.087 0.000 0.899 370 L HN 0.356 nan 8.230 nan 0.000 0.433 371 R N -0.025 120.429 120.500 -0.077 0.000 2.081 371 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 371 R C 2.435 178.763 176.300 0.047 0.000 1.131 371 R CA 1.329 57.370 56.100 -0.098 0.000 0.960 371 R CB -0.435 29.723 30.300 -0.238 0.000 0.856 371 R HN 0.341 nan 8.270 nan 0.000 0.436 372 A N 0.887 123.771 122.820 0.107 0.000 1.972 372 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 372 A C 2.078 179.615 177.584 -0.079 0.000 1.169 372 A CA 1.095 53.118 52.037 -0.023 0.000 0.635 372 A CB -0.376 18.626 19.000 0.002 0.000 0.810 372 A HN 0.195 nan 8.150 nan 0.000 0.446 373 I N -0.905 119.634 120.570 -0.051 0.000 2.286 373 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 373 I C 2.320 178.411 176.117 -0.044 0.000 1.104 373 I CA 0.813 62.057 61.300 -0.092 0.000 1.397 373 I CB -0.143 37.708 38.000 -0.248 0.000 1.072 373 I HN 0.148 nan 8.210 nan 0.000 0.417 374 V N 0.754 120.631 119.914 -0.061 0.000 2.407 374 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 374 V C 2.350 178.421 176.094 -0.037 0.000 1.055 374 V CA 1.720 63.987 62.300 -0.054 0.000 1.049 374 V CB -0.397 31.368 31.823 -0.097 0.000 0.662 374 V HN 0.359 nan 8.190 nan 0.000 0.455 375 L N -0.339 120.837 121.223 -0.079 0.000 1.994 375 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 375 L C 1.193 178.027 176.870 -0.060 0.000 1.071 375 L CA 1.730 56.497 54.840 -0.122 0.000 0.745 375 L CB -0.531 41.347 42.059 -0.303 0.000 0.892 375 L HN 0.280 nan 8.230 nan 0.000 0.431 376 F N 1.192 121.201 119.950 0.098 0.000 2.678 376 F HA 0.121 4.648 4.527 0.000 0.000 0.358 376 F C 0.510 176.349 175.800 0.066 0.000 1.256 376 F CA -0.479 57.575 58.000 0.091 0.000 1.278 376 F CB -0.795 38.243 39.000 0.063 0.000 1.681 376 F HN 0.162 nan 8.300 nan 0.000 0.661 377 N N 4.282 123.110 118.700 0.213 0.000 2.527 377 N HA 0.168 4.907 4.740 -0.000 0.000 0.236 377 N C -1.536 174.054 175.510 0.134 0.000 0.999 377 N CA -2.699 50.437 53.050 0.144 0.000 0.935 377 N CB 1.053 39.597 38.487 0.095 0.000 1.132 377 N HN 0.039 nan 8.380 nan 0.000 0.511 378 P HA -0.048 nan 4.420 nan 0.000 0.228 378 P C -0.229 177.113 177.300 0.069 0.000 1.151 378 P CA 0.920 64.074 63.100 0.091 0.000 0.770 378 P CB 0.542 32.290 31.700 0.080 0.000 0.786 379 D N -0.415 120.025 120.400 0.067 0.000 2.328 379 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 379 D C 0.179 176.510 176.300 0.051 0.000 1.072 379 D CA 0.277 54.308 54.000 0.052 0.000 0.850 379 D CB 0.106 40.933 40.800 0.045 0.000 0.922 379 D HN 0.140 nan 8.370 nan 0.000 0.516 380 S N 1.249 116.987 115.700 0.063 0.000 2.516 380 S HA 0.059 4.528 4.470 -0.000 0.000 0.282 380 S C 0.567 175.200 174.600 0.055 0.000 1.286 380 S CA -0.199 58.039 58.200 0.064 0.000 1.066 380 S CB 1.267 64.517 63.200 0.083 0.000 0.884 380 S HN 0.046 nan 8.310 nan 0.000 0.491 381 K N 1.850 122.279 120.400 0.049 0.000 2.447 381 K HA 0.275 4.595 4.320 -0.000 0.000 0.281 381 K C 1.262 177.887 176.600 0.042 0.000 1.031 381 K CA 0.678 56.989 56.287 0.041 0.000 1.019 381 K CB 0.216 32.739 32.500 0.037 0.000 0.918 381 K HN 0.975 nan 8.250 nan 0.000 0.476 382 G N 2.146 110.967 108.800 0.035 0.000 2.278 382 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 382 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 382 G C -0.178 174.739 174.900 0.028 0.000 1.000 382 G CA -0.695 44.424 45.100 0.031 0.000 0.635 382 G HN 0.440 nan 8.290 nan 0.000 0.495 383 L N 2.310 123.553 121.223 0.034 0.000 2.628 383 L HA 0.295 4.634 4.340 -0.000 0.000 0.292 383 L C 2.125 179.006 176.870 0.017 0.000 1.250 383 L CA 1.450 56.308 54.840 0.030 0.000 0.892 383 L CB 1.119 43.201 42.059 0.039 0.000 1.138 383 L HN 0.643 nan 8.230 nan 0.000 0.502 384 S N 2.440 118.145 115.700 0.008 0.000 2.421 384 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 384 S C 0.575 175.174 174.600 -0.001 0.000 1.035 384 S CA 0.533 58.734 58.200 0.001 0.000 0.953 384 S CB -0.255 62.941 63.200 -0.006 0.000 0.810 384 S HN 0.811 nan 8.310 nan 0.000 0.497 385 N N 0.626 119.324 118.700 -0.003 0.000 2.752 385 N HA 0.307 5.047 4.740 -0.000 0.000 0.260 385 N C -2.432 173.076 175.510 -0.002 0.000 1.562 385 N CA -1.674 51.372 53.050 -0.007 0.000 0.788 385 N CB 1.621 40.097 38.487 -0.018 0.000 1.192 385 N HN 0.154 nan 8.380 nan 0.000 0.503 386 P HA -0.199 nan 4.420 nan 0.000 0.219 386 P C 1.378 178.685 177.300 0.012 0.000 1.146 386 P CA 1.097 64.210 63.100 0.021 0.000 0.808 386 P CB 0.359 32.075 31.700 0.026 0.000 0.779 387 A N 0.564 123.383 122.820 -0.001 0.000 1.933 387 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 387 A C 2.390 179.957 177.584 -0.028 0.000 1.175 387 A CA 1.573 53.605 52.037 -0.009 0.000 0.628 387 A CB -1.282 17.711 19.000 -0.013 0.000 0.814 387 A HN 0.211 nan 8.150 nan 0.000 0.444 388 E N -0.223 119.954 120.200 -0.039 0.000 2.106 388 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 388 E C 1.889 178.430 176.600 -0.098 0.000 0.984 388 E CA 1.256 57.612 56.400 -0.073 0.000 0.806 388 E CB -0.059 29.598 29.700 -0.071 0.000 0.750 388 E HN 0.359 nan 8.360 nan 0.000 0.458 389 V N 1.256 121.142 119.914 -0.047 0.000 2.295 389 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 389 V C 2.414 178.493 176.094 -0.025 0.000 1.049 389 V CA 2.249 64.537 62.300 -0.020 0.000 1.024 389 V CB -0.637 31.240 31.823 0.090 0.000 0.648 389 V HN 0.373 nan 8.190 nan 0.000 0.447 390 E N 0.714 120.919 120.200 0.008 0.000 2.085 390 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 390 E C 2.162 178.761 176.600 -0.003 0.000 0.994 390 E CA 1.646 58.065 56.400 0.032 0.000 0.801 390 E CB -0.347 29.374 29.700 0.035 0.000 0.743 390 E HN 0.540 nan 8.360 nan 0.000 0.453 391 A N 0.968 123.756 122.820 -0.054 0.000 1.908 391 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 391 A C 2.256 179.754 177.584 -0.144 0.000 1.181 391 A CA 1.496 53.484 52.037 -0.081 0.000 0.627 391 A CB -0.760 18.177 19.000 -0.105 0.000 0.818 391 A HN 0.364 nan 8.150 nan 0.000 0.445 392 L N -1.275 119.781 121.223 -0.278 0.000 2.046 392 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 392 L C 2.764 179.436 176.870 -0.331 0.000 1.077 392 L CA 1.777 56.309 54.840 -0.513 0.000 0.747 392 L CB -0.452 40.924 42.059 -1.139 0.000 0.896 392 L HN 0.486 nan 8.230 nan 0.000 0.432 393 R N 0.332 120.759 120.500 -0.123 0.000 2.080 393 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 393 R C 2.242 178.599 176.300 0.095 0.000 1.137 393 R CA 1.485 57.627 56.100 0.070 0.000 0.943 393 R CB -0.132 30.262 30.300 0.155 0.000 0.846 393 R HN 0.225 nan 8.270 nan 0.000 0.431 394 E N 0.853 121.159 120.200 0.177 0.000 2.130 394 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 394 E C 1.843 178.549 176.600 0.176 0.000 0.998 394 E CA 1.524 58.084 56.400 0.266 0.000 0.806 394 E CB -0.111 29.669 29.700 0.132 0.000 0.738 394 E HN 0.486 nan 8.360 nan 0.000 0.459 395 K N 0.357 120.787 120.400 0.051 0.000 2.148 395 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 395 K C 2.228 178.868 176.600 0.067 0.000 1.050 395 K CA 0.919 57.223 56.287 0.027 0.000 0.942 395 K CB 0.022 32.492 32.500 -0.050 0.000 0.724 395 K HN -0.034 nan 8.250 nan 0.000 0.446 396 V N 0.477 120.429 119.914 0.064 0.000 2.453 396 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 396 V C 1.835 177.988 176.094 0.099 0.000 1.048 396 V CA 1.464 63.803 62.300 0.067 0.000 1.049 396 V CB -0.602 31.253 31.823 0.054 0.000 0.672 396 V HN 0.177 nan 8.190 nan 0.000 0.457 397 Y N 1.087 121.487 120.300 0.166 0.000 2.097 397 Y HA -0.239 4.310 4.550 -0.001 0.000 0.282 397 Y C 2.610 178.580 175.900 0.117 0.000 1.152 397 Y CA 1.536 59.780 58.100 0.240 0.000 1.136 397 Y CB -1.228 37.366 38.460 0.224 0.000 0.975 397 Y HN 0.176 nan 8.280 nan 0.000 0.498 398 A N -1.025 121.927 122.820 0.220 0.000 1.859 398 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 398 A C 2.556 180.153 177.584 0.022 0.000 1.198 398 A CA 2.402 54.474 52.037 0.059 0.000 0.629 398 A CB -1.446 17.584 19.000 0.050 0.000 0.830 398 A HN 0.405 nan 8.150 nan 0.000 0.446 399 S N -1.023 114.713 115.700 0.060 0.000 2.383 399 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 399 S C 1.911 176.563 174.600 0.086 0.000 1.030 399 S CA 1.612 59.846 58.200 0.057 0.000 1.002 399 S CB -0.468 62.765 63.200 0.055 0.000 0.829 399 S HN 0.501 nan 8.310 nan 0.000 0.467 400 L N 1.888 123.186 121.223 0.125 0.000 2.056 400 L HA 0.071 4.410 4.340 -0.000 0.000 0.207 400 L C 2.257 179.222 176.870 0.158 0.000 1.078 400 L CA 2.210 57.177 54.840 0.211 0.000 0.749 400 L CB -0.925 41.339 42.059 0.342 0.000 0.901 400 L HN 0.383 nan 8.230 nan 0.000 0.433 401 E N -0.528 119.523 120.200 -0.249 0.000 2.077 401 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 401 E C 2.080 178.557 176.600 -0.206 0.000 0.989 401 E CA 1.080 57.040 56.400 -0.734 0.000 0.800 401 E CB -0.146 28.835 29.700 -1.198 0.000 0.746 401 E HN 0.609 nan 8.360 nan 0.000 0.452 402 A N 0.287 123.053 122.820 -0.090 0.000 1.978 402 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 402 A C 1.994 179.629 177.584 0.086 0.000 1.170 402 A CA 1.527 53.563 52.037 -0.001 0.000 0.636 402 A CB -0.811 18.195 19.000 0.009 0.000 0.810 402 A HN 0.597 nan 8.150 nan 0.000 0.448 403 Y N -0.252 120.059 120.300 0.018 0.000 2.220 403 Y HA -0.196 4.353 4.550 -0.001 0.000 0.291 403 Y C 2.484 178.497 175.900 0.187 0.000 1.129 403 Y CA 1.451 59.595 58.100 0.074 0.000 1.161 403 Y CB -0.564 37.946 38.460 0.083 0.000 0.997 403 Y HN 0.361 nan 8.280 nan 0.000 0.522 404 C N 0.849 120.295 119.300 0.243 0.000 2.429 404 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 404 C C 2.576 177.661 174.990 0.158 0.000 1.262 404 C CA 1.351 60.522 59.018 0.255 0.000 1.733 404 C CB -0.938 26.983 27.740 0.303 0.000 2.010 404 C HN 0.507 nan 8.230 nan 0.000 0.483 405 K N -0.264 120.189 120.400 0.089 0.000 2.148 405 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 405 K C 1.849 178.474 176.600 0.041 0.000 1.050 405 K CA 1.623 57.944 56.287 0.056 0.000 0.942 405 K CB -0.273 32.243 32.500 0.027 0.000 0.724 405 K HN 0.758 nan 8.250 nan 0.000 0.446 406 H N 0.194 119.208 119.070 -0.093 0.000 2.415 406 H HA 0.101 4.656 4.556 -0.001 0.000 0.297 406 H C 1.979 177.173 175.328 -0.224 0.000 1.048 406 H CA 0.990 56.961 56.048 -0.130 0.000 1.365 406 H CB 0.465 30.160 29.762 -0.112 0.000 1.421 406 H HN -0.153 nan 8.280 nan 0.000 0.533 407 K N -0.025 120.264 120.400 -0.186 0.000 2.211 407 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 407 K C -0.524 175.673 176.600 -0.671 0.000 1.052 407 K CA 0.498 56.484 56.287 -0.501 0.000 0.973 407 K CB 0.534 32.536 32.500 -0.830 0.000 0.766 407 K HN 0.363 nan 8.250 nan 0.000 0.466 408 Y N 0.926 121.155 120.300 -0.118 0.000 2.748 408 Y HA 0.233 4.783 4.550 -0.000 0.000 0.359 408 Y C -1.849 174.026 175.900 -0.043 0.000 1.030 408 Y CA -2.180 55.885 58.100 -0.057 0.000 1.169 408 Y CB 1.226 39.678 38.460 -0.013 0.000 1.127 408 Y HN 0.024 nan 8.280 nan 0.000 0.644 409 P HA -0.141 nan 4.420 nan 0.000 0.223 409 P C 0.204 177.521 177.300 0.029 0.000 1.151 409 P CA 1.269 64.371 63.100 0.003 0.000 0.787 409 P CB 0.432 32.101 31.700 -0.052 0.000 0.788 410 E N -0.271 119.954 120.200 0.042 0.000 2.368 410 E HA 0.079 4.429 4.350 -0.000 0.000 0.188 410 E C 0.405 177.042 176.600 0.062 0.000 1.061 410 E CA 0.021 56.447 56.400 0.043 0.000 0.933 410 E CB -0.580 29.139 29.700 0.032 0.000 1.091 410 E HN 0.349 nan 8.360 nan 0.000 0.458 411 Q N 1.144 120.995 119.800 0.086 0.000 3.300 411 Q HA 0.169 4.509 4.340 -0.000 0.000 0.271 411 Q C -1.948 174.099 176.000 0.078 0.000 0.926 411 Q CA -1.435 54.415 55.803 0.078 0.000 0.788 411 Q CB 1.395 30.185 28.738 0.087 0.000 1.385 411 Q HN 0.103 nan 8.270 nan 0.000 0.424 412 P HA -0.150 nan 4.420 nan 0.000 0.219 412 P C 0.812 178.162 177.300 0.082 0.000 1.146 412 P CA 1.173 64.313 63.100 0.066 0.000 0.808 412 P CB 0.317 32.045 31.700 0.046 0.000 0.779 413 G N -0.332 108.508 108.800 0.068 0.000 3.523 413 G HA2 0.048 4.008 3.960 -0.000 0.000 0.270 413 G HA3 0.048 4.008 3.960 -0.000 0.000 0.270 413 G C 1.479 176.417 174.900 0.064 0.000 1.134 413 G CA -0.319 44.822 45.100 0.069 0.000 0.825 413 G HN 0.193 nan 8.290 nan 0.000 0.534 414 R N -0.501 120.045 120.500 0.076 0.000 2.090 414 R HA 0.004 4.343 4.340 -0.000 0.000 0.228 414 R C 1.889 178.245 176.300 0.094 0.000 1.110 414 R CA 0.741 56.863 56.100 0.037 0.000 0.973 414 R CB -0.279 30.007 30.300 -0.022 0.000 0.869 414 R HN 0.298 nan 8.270 nan 0.000 0.440 415 F N 1.225 121.192 119.950 0.028 0.000 2.102 415 F HA -0.110 4.418 4.527 0.001 0.000 0.298 415 F C 2.070 177.898 175.800 0.047 0.000 1.105 415 F CA 1.620 59.655 58.000 0.057 0.000 1.239 415 F CB -0.608 38.440 39.000 0.079 0.000 0.991 415 F HN 0.100 nan 8.300 nan 0.000 0.474 416 A N 0.089 122.887 122.820 -0.037 0.000 1.933 416 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 416 A C 2.263 179.768 177.584 -0.132 0.000 1.175 416 A CA 1.679 53.634 52.037 -0.136 0.000 0.628 416 A CB -0.649 18.345 19.000 -0.011 0.000 0.814 416 A HN 0.465 nan 8.150 nan 0.000 0.444 417 K N -0.416 119.939 120.400 -0.074 0.000 2.097 417 K HA 0.011 4.330 4.320 -0.000 0.000 0.205 417 K C 1.832 178.377 176.600 -0.091 0.000 1.050 417 K CA 1.092 57.339 56.287 -0.068 0.000 0.938 417 K CB -0.335 32.139 32.500 -0.044 0.000 0.718 417 K HN 0.468 nan 8.250 nan 0.000 0.442 418 L N 0.947 122.103 121.223 -0.111 0.000 1.994 418 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 418 L C 2.242 179.027 176.870 -0.141 0.000 1.071 418 L CA 1.195 55.971 54.840 -0.107 0.000 0.745 418 L CB -0.502 41.508 42.059 -0.082 0.000 0.892 418 L HN 0.183 nan 8.230 nan 0.000 0.431 419 L N -0.383 120.702 121.223 -0.230 0.000 2.353 419 L HA -0.212 4.127 4.340 -0.000 0.000 0.220 419 L C 2.335 179.136 176.870 -0.115 0.000 1.133 419 L CA 0.727 55.455 54.840 -0.188 0.000 0.798 419 L CB -0.413 41.481 42.059 -0.275 0.000 0.922 419 L HN 0.352 nan 8.230 nan 0.000 0.445 420 L N -0.762 120.398 121.223 -0.106 0.000 2.376 420 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 420 L C 2.527 179.356 176.870 -0.070 0.000 1.133 420 L CA 0.287 55.081 54.840 -0.076 0.000 0.816 420 L CB -0.227 41.793 42.059 -0.066 0.000 0.933 420 L HN 0.178 nan 8.230 nan 0.000 0.449 421 R N -0.042 120.413 120.500 -0.076 0.000 2.189 421 R HA -0.012 4.327 4.340 -0.000 0.000 0.218 421 R C 2.043 178.295 176.300 -0.080 0.000 1.074 421 R CA 0.868 56.921 56.100 -0.078 0.000 0.991 421 R CB -0.556 29.696 30.300 -0.081 0.000 0.883 421 R HN 0.281 nan 8.270 nan 0.000 0.457 422 L N 0.428 121.608 121.223 -0.072 0.000 2.012 422 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 422 L C -0.592 176.242 176.870 -0.060 0.000 1.073 422 L CA 1.628 56.430 54.840 -0.063 0.000 0.748 422 L CB -1.512 40.525 42.059 -0.036 0.000 0.891 422 L HN 0.135 nan 8.230 nan 0.000 0.431 423 P HA -0.176 nan 4.420 nan 0.000 0.215 423 P C 1.468 178.734 177.300 -0.058 0.000 1.153 423 P CA 1.806 64.878 63.100 -0.047 0.000 0.853 423 P CB -0.009 31.666 31.700 -0.041 0.000 0.788 424 A N -0.847 121.934 122.820 -0.065 0.000 1.898 424 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 424 A C 2.138 179.668 177.584 -0.091 0.000 1.181 424 A CA 1.334 53.328 52.037 -0.072 0.000 0.620 424 A CB -1.627 17.328 19.000 -0.075 0.000 0.819 424 A HN 0.137 nan 8.150 nan 0.000 0.442 425 L N -0.359 120.801 121.223 -0.105 0.000 2.017 425 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 425 L C 2.424 179.220 176.870 -0.124 0.000 1.073 425 L CA 2.378 57.139 54.840 -0.133 0.000 0.745 425 L CB -0.616 41.358 42.059 -0.142 0.000 0.894 425 L HN 0.396 nan 8.230 nan 0.000 0.432 426 R N -0.715 119.726 120.500 -0.099 0.000 2.083 426 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 426 R C 2.614 178.864 176.300 -0.083 0.000 1.137 426 R CA 1.998 58.045 56.100 -0.088 0.000 0.951 426 R CB -1.087 29.176 30.300 -0.062 0.000 0.851 426 R HN 0.521 nan 8.270 nan 0.000 0.434 427 S N -0.549 115.109 115.700 -0.071 0.000 2.355 427 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 427 S C 1.988 176.549 174.600 -0.064 0.000 1.031 427 S CA 1.342 59.505 58.200 -0.061 0.000 0.993 427 S CB -0.267 62.902 63.200 -0.051 0.000 0.859 427 S HN 0.398 nan 8.310 nan 0.000 0.453 428 I N 1.300 121.824 120.570 -0.077 0.000 2.286 428 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 428 I C 2.692 178.758 176.117 -0.085 0.000 1.115 428 I CA 1.170 62.424 61.300 -0.077 0.000 1.392 428 I CB -0.939 37.000 38.000 -0.101 0.000 1.065 428 I HN 0.472 nan 8.210 nan 0.000 0.418 429 G N 0.999 109.728 108.800 -0.119 0.000 2.422 429 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 429 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 429 G C 1.732 176.556 174.900 -0.127 0.000 1.146 429 G CA 0.447 45.453 45.100 -0.156 0.000 0.769 429 G HN 0.258 nan 8.290 nan 0.000 0.547 430 L N -0.182 120.986 121.223 -0.091 0.000 2.056 430 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 430 L C 2.766 179.615 176.870 -0.037 0.000 1.078 430 L CA 1.410 56.210 54.840 -0.066 0.000 0.749 430 L CB -0.209 41.816 42.059 -0.057 0.000 0.901 430 L HN 0.178 nan 8.230 nan 0.000 0.433 431 K N -0.450 119.939 120.400 -0.018 0.000 2.147 431 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 431 K C 2.048 178.743 176.600 0.158 0.000 1.049 431 K CA 1.468 57.781 56.287 0.042 0.000 0.936 431 K CB -0.315 32.222 32.500 0.061 0.000 0.722 431 K HN 0.298 nan 8.250 nan 0.000 0.446 432 C N 0.159 119.505 119.300 0.077 0.000 2.450 432 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 432 C C 2.292 177.338 174.990 0.092 0.000 1.335 432 C CA 0.225 59.293 59.018 0.084 0.000 1.749 432 C CB -0.823 26.918 27.740 0.000 0.000 1.963 432 C HN 0.478 nan 8.230 nan 0.000 0.501 433 L N 0.536 121.787 121.223 0.045 0.000 2.093 433 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 433 L C 2.602 179.534 176.870 0.103 0.000 1.085 433 L CA 1.486 56.381 54.840 0.092 0.000 0.755 433 L CB -0.691 41.404 42.059 0.061 0.000 0.904 433 L HN 0.459 nan 8.230 nan 0.000 0.435 434 E N -0.750 119.472 120.200 0.037 0.000 2.031 434 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 434 E C 2.165 178.739 176.600 -0.043 0.000 0.994 434 E CA 1.004 57.390 56.400 -0.023 0.000 0.800 434 E CB -0.096 29.523 29.700 -0.135 0.000 0.752 434 E HN 0.539 nan 8.360 nan 0.000 0.447 435 H N 0.531 119.506 119.070 -0.158 0.000 2.353 435 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 435 H C 2.402 177.293 175.328 -0.728 0.000 1.103 435 H CA 1.124 56.915 56.048 -0.427 0.000 1.293 435 H CB -0.134 29.390 29.762 -0.398 0.000 1.372 435 H HN 0.173 nan 8.280 nan 0.000 0.501 436 L N -0.328 120.797 121.223 -0.164 0.000 2.046 436 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 436 L C 2.581 179.505 176.870 0.089 0.000 1.077 436 L CA 1.104 55.952 54.840 0.013 0.000 0.747 436 L CB -0.488 41.704 42.059 0.221 0.000 0.896 436 L HN 0.141 nan 8.230 nan 0.000 0.432 437 F N 0.031 119.986 119.950 0.008 0.000 2.102 437 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 437 F C 2.372 178.204 175.800 0.053 0.000 1.105 437 F CA 1.427 59.455 58.000 0.047 0.000 1.239 437 F CB -0.362 38.666 39.000 0.046 0.000 0.991 437 F HN -0.055 nan 8.300 nan 0.000 0.474 438 F N 0.574 120.576 119.950 0.086 0.000 2.091 438 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 438 F C 2.069 177.881 175.800 0.020 0.000 1.103 438 F CA 1.813 59.813 58.000 -0.000 0.000 1.228 438 F CB -1.046 37.867 39.000 -0.146 0.000 0.984 438 F HN 0.051 nan 8.300 nan 0.000 0.477 439 F N 0.105 120.092 119.950 0.061 0.000 2.126 439 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 439 F C 2.601 178.297 175.800 -0.173 0.000 1.096 439 F CA 1.337 59.299 58.000 -0.064 0.000 1.255 439 F CB -0.532 38.498 39.000 0.050 0.000 0.997 439 F HN -0.070 nan 8.300 nan 0.000 0.479 440 K N 0.696 121.092 120.400 -0.007 0.000 2.103 440 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 440 K C 2.065 178.513 176.600 -0.253 0.000 1.052 440 K CA 0.742 56.941 56.287 -0.146 0.000 0.945 440 K CB -0.226 32.134 32.500 -0.232 0.000 0.722 440 K HN 0.171 nan 8.250 nan 0.000 0.443 441 L N 2.025 123.035 121.223 -0.355 0.000 2.042 441 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 441 L C 1.823 178.537 176.870 -0.260 0.000 1.076 441 L CA 1.644 56.299 54.840 -0.309 0.000 0.749 441 L CB -0.331 41.604 42.059 -0.208 0.000 0.893 441 L HN 0.325 nan 8.230 nan 0.000 0.432 442 I N -3.564 116.796 120.570 -0.350 0.000 3.749 442 I HA 0.377 4.547 4.170 -0.000 0.000 0.314 442 I C 1.316 177.338 176.117 -0.160 0.000 1.267 442 I CA 0.465 61.596 61.300 -0.281 0.000 1.169 442 I CB -0.922 36.843 38.000 -0.392 0.000 1.009 442 I HN 0.353 nan 8.210 nan 0.000 0.444 443 G N 1.502 110.222 108.800 -0.133 0.000 2.148 443 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 443 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 443 G C 0.352 175.206 174.900 -0.077 0.000 0.981 443 G CA 0.461 45.506 45.100 -0.092 0.000 0.670 443 G HN 0.563 nan 8.290 nan 0.000 0.528 444 D N 0.725 121.082 120.400 -0.072 0.000 2.463 444 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 444 D C 1.315 177.585 176.300 -0.051 0.000 1.174 444 D CA 0.752 54.709 54.000 -0.071 0.000 0.829 444 D CB 0.068 40.814 40.800 -0.090 0.000 0.993 444 D HN 0.399 nan 8.370 nan 0.000 0.497 445 T N 1.316 115.853 114.554 -0.028 0.000 2.822 445 T HA 0.050 4.400 4.350 -0.000 0.000 0.288 445 T C -2.431 172.254 174.700 -0.026 0.000 0.991 445 T CA -0.897 61.202 62.100 -0.003 0.000 1.176 445 T CB 0.680 69.529 68.868 -0.032 0.000 0.951 445 T HN -0.092 nan 8.240 nan 0.000 0.526 446 P HA 0.131 nan 4.420 nan 0.000 0.262 446 P C 0.240 177.510 177.300 -0.050 0.000 1.199 446 P CA -0.461 62.616 63.100 -0.038 0.000 0.763 446 P CB 0.031 31.727 31.700 -0.006 0.000 0.790 447 I N -0.432 120.098 120.570 -0.066 0.000 2.556 447 I HA 0.184 4.353 4.170 -0.000 0.000 0.284 447 I C 0.114 176.169 176.117 -0.103 0.000 1.114 447 I CA 0.114 61.368 61.300 -0.076 0.000 1.418 447 I CB -0.270 37.689 38.000 -0.070 0.000 1.394 447 I HN 0.452 nan 8.210 nan 0.000 0.552 448 D N 4.332 124.656 120.400 -0.127 0.000 3.666 448 D HA -0.160 4.480 4.640 -0.000 0.000 0.220 448 D C -0.186 175.955 176.300 -0.265 0.000 1.105 448 D CA 1.447 55.327 54.000 -0.199 0.000 1.111 448 D CB -0.123 40.569 40.800 -0.180 0.000 0.790 448 D HN 1.083 nan 8.370 nan 0.000 0.389 449 T N -0.866 113.499 114.554 -0.315 0.000 2.942 449 T HA 0.492 4.842 4.350 -0.000 0.000 0.327 449 T C 0.674 175.162 174.700 -0.354 0.000 1.360 449 T CA -0.910 60.995 62.100 -0.325 0.000 1.055 449 T CB 0.594 69.394 68.868 -0.113 0.000 1.261 449 T HN -0.014 nan 8.240 nan 0.000 0.485 450 F N 0.607 120.536 119.950 -0.036 0.000 2.780 450 F HA 0.303 4.829 4.527 -0.000 0.000 0.299 450 F C 2.204 177.931 175.800 -0.120 0.000 1.146 450 F CA -0.269 57.692 58.000 -0.065 0.000 1.428 450 F CB -0.253 38.714 39.000 -0.057 0.000 1.115 450 F HN 0.401 nan 8.300 nan 0.000 0.583 451 L N -0.462 120.779 121.223 0.029 0.000 1.990 451 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 451 L C 2.505 179.360 176.870 -0.025 0.000 1.072 451 L CA 1.271 56.086 54.840 -0.041 0.000 0.755 451 L CB -0.399 41.706 42.059 0.078 0.000 0.889 451 L HN 0.194 nan 8.230 nan 0.000 0.432 452 M N -0.864 118.750 119.600 0.023 0.000 2.213 452 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 452 M C 2.109 178.427 176.300 0.029 0.000 1.062 452 M CA 1.405 56.730 55.300 0.042 0.000 1.105 452 M CB -1.188 31.425 32.600 0.022 0.000 1.385 452 M HN 0.181 nan 8.290 nan 0.000 0.417 453 E N -0.214 119.995 120.200 0.014 0.000 2.153 453 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 453 E C 1.932 178.520 176.600 -0.021 0.000 0.988 453 E CA 0.944 57.355 56.400 0.019 0.000 0.811 453 E CB -0.349 29.388 29.700 0.061 0.000 0.746 453 E HN 0.445 nan 8.360 nan 0.000 0.466 454 M N -0.053 119.477 119.600 -0.117 0.000 2.476 454 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 454 M C 2.138 178.469 176.300 0.052 0.000 1.079 454 M CA 0.697 55.881 55.300 -0.193 0.000 1.104 454 M CB -0.629 31.509 32.600 -0.770 0.000 1.409 454 M HN 0.077 nan 8.290 nan 0.000 0.467 455 L N -0.424 120.867 121.223 0.114 0.000 2.395 455 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 455 L C 1.002 177.967 176.870 0.159 0.000 1.130 455 L CA 0.201 55.160 54.840 0.198 0.000 0.826 455 L CB -0.199 41.994 42.059 0.224 0.000 0.941 455 L HN 0.210 nan 8.230 nan 0.000 0.451 456 E N 1.061 121.326 120.200 0.108 0.000 2.415 456 E HA 0.112 4.461 4.350 -0.000 0.000 0.262 456 E C 0.073 176.730 176.600 0.095 0.000 1.038 456 E CA 0.029 56.486 56.400 0.094 0.000 0.921 456 E CB 0.939 30.677 29.700 0.064 0.000 0.950 456 E HN 0.102 nan 8.360 nan 0.000 0.438 457 A N 4.711 127.582 122.820 0.086 0.000 2.409 457 A HA 0.315 4.635 4.320 -0.000 0.000 0.262 457 A C -1.279 176.342 177.584 0.063 0.000 1.113 457 A CA -1.133 50.949 52.037 0.076 0.000 0.790 457 A CB -0.489 18.550 19.000 0.065 0.000 1.046 457 A HN 0.453 nan 8.150 nan 0.000 0.496 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.132 63.100 0.054 0.000 0.800 458 P CB 0.000 31.734 31.700 0.057 0.000 0.726