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 1q4x_1_A DATA FIRST_RESID 209 DATA SEQUENCE GHKPEPTDEE WELIKTVTEA HVATNAQGSH WKQKRKFLPX XXXXXXXXXX DATA SEQUENCE XXXGKVDLEA FSHFTKIITP AITRVVDFAK KLPMFCELPC EDQIILLKGC DATA SEQUENCE CMEIMSLRAA VRYDPESETL TLNGEMAVTR GQLKNGGLGV VSDAIFDLGM DATA SEQUENCE SLSSFNLDDT EVALLQAVLL MSSDRPGLAC VERIEKYQDS FLLAFEHYIN DATA SEQUENCE YRKHHVTHFW PKLLMKVTDL RMIGACHASR FLHMKVECPT ELFPPLFLEV DATA SEQUENCE FED 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 209 G HA2 0.000 nan 3.960 nan 0.000 0.244 209 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 209 G C 0.000 174.955 174.900 0.092 0.000 0.946 209 G CA 0.000 45.153 45.100 0.088 0.000 0.502 210 H N 0.307 119.371 119.070 -0.010 0.000 2.553 210 H HA 0.137 4.694 4.556 0.001 0.000 0.269 210 H C 0.311 175.627 175.328 -0.020 0.000 1.011 210 H CA 0.828 56.869 56.048 -0.011 0.000 1.150 210 H CB -0.200 29.556 29.762 -0.011 0.000 1.339 210 H HN 0.632 nan 8.280 nan 0.000 0.604 211 K N 1.096 121.276 120.400 -0.366 0.000 5.829 211 K HA -0.088 4.232 4.320 0.001 0.000 0.459 211 K C -2.671 173.562 176.600 -0.612 0.000 1.139 211 K CA 0.463 56.536 56.287 -0.357 0.000 1.349 211 K CB -0.546 31.849 32.500 -0.175 0.000 1.801 211 K HN 0.431 nan 8.250 nan 0.000 0.385 212 P HA 0.043 nan 4.420 nan 0.000 0.271 212 P C -0.381 176.627 177.300 -0.487 0.000 1.218 212 P CA 0.264 62.981 63.100 -0.638 0.000 0.780 212 P CB 0.829 32.191 31.700 -0.563 0.000 0.901 213 E N 2.651 122.692 120.200 -0.265 0.000 2.254 213 E HA 0.403 4.753 4.350 0.001 0.000 0.258 213 E C -2.214 174.307 176.600 -0.131 0.000 1.033 213 E CA -2.329 54.008 56.400 -0.105 0.000 0.893 213 E CB -0.141 29.607 29.700 0.080 0.000 1.204 213 E HN 0.360 nan 8.360 nan 0.000 0.425 214 P HA -0.107 nan 4.420 nan 0.000 0.264 214 P C -0.536 176.702 177.300 -0.102 0.000 1.179 214 P CA 0.443 63.303 63.100 -0.400 0.000 0.763 214 P CB 0.258 31.026 31.700 -1.553 0.000 0.806 215 T N -1.111 113.444 114.554 0.002 0.000 2.847 215 T HA 0.190 4.541 4.350 0.001 0.000 0.279 215 T C 0.886 175.711 174.700 0.208 0.000 0.984 215 T CA -0.442 61.729 62.100 0.118 0.000 0.988 215 T CB 0.592 69.516 68.868 0.093 0.000 1.040 215 T HN 0.151 nan 8.240 nan 0.000 0.528 216 D N 0.229 120.754 120.400 0.209 0.000 2.133 216 D HA -0.169 4.472 4.640 0.001 0.000 0.192 216 D C 1.967 178.376 176.300 0.182 0.000 1.001 216 D CA 2.030 56.158 54.000 0.214 0.000 0.844 216 D CB -0.182 40.693 40.800 0.125 0.000 0.944 216 D HN 0.936 nan 8.370 nan 0.000 0.447 217 E N 0.732 120.999 120.200 0.113 0.000 2.152 217 E HA -0.173 4.178 4.350 0.001 0.000 0.192 217 E C 1.594 178.232 176.600 0.063 0.000 0.983 217 E CA 0.838 57.283 56.400 0.074 0.000 0.818 217 E CB -0.057 29.667 29.700 0.039 0.000 0.758 217 E HN 0.327 nan 8.360 nan 0.000 0.467 218 E N 0.156 120.384 120.200 0.047 0.000 2.072 218 E HA -0.153 4.198 4.350 0.001 0.000 0.191 218 E C 1.714 178.314 176.600 0.000 0.000 0.985 218 E CA 1.108 57.496 56.400 -0.019 0.000 0.801 218 E CB -0.254 29.400 29.700 -0.076 0.000 0.750 218 E HN 0.430 nan 8.360 nan 0.000 0.452 219 W N 1.525 122.863 121.300 0.063 0.000 2.342 219 W HA -0.221 4.440 4.660 0.001 0.000 0.297 219 W C 2.485 179.024 176.519 0.033 0.000 1.213 219 W CA 1.108 58.484 57.345 0.052 0.000 1.251 219 W CB 0.019 29.498 29.460 0.031 0.000 1.136 219 W HN 0.137 nan 8.180 nan 0.000 0.526 220 E N 0.608 120.960 120.200 0.253 0.000 2.077 220 E HA -0.239 4.112 4.350 0.001 0.000 0.193 220 E C 1.908 178.573 176.600 0.108 0.000 0.989 220 E CA 1.524 58.014 56.400 0.150 0.000 0.800 220 E CB -0.743 29.014 29.700 0.095 0.000 0.746 220 E HN 0.173 nan 8.360 nan 0.000 0.452 221 L N 0.371 121.639 121.223 0.076 0.000 2.017 221 L HA -0.059 4.282 4.340 0.001 0.000 0.208 221 L C 2.255 179.188 176.870 0.104 0.000 1.073 221 L CA 1.699 56.574 54.840 0.058 0.000 0.745 221 L CB -0.543 41.509 42.059 -0.010 0.000 0.894 221 L HN 0.292 nan 8.230 nan 0.000 0.432 222 I N 0.025 120.645 120.570 0.082 0.000 2.208 222 I HA -0.365 3.806 4.170 0.001 0.000 0.245 222 I C 2.583 178.751 176.117 0.084 0.000 1.097 222 I CA 1.977 63.302 61.300 0.042 0.000 1.363 222 I CB -0.571 37.411 38.000 -0.031 0.000 1.051 222 I HN 0.398 nan 8.210 nan 0.000 0.413 223 K N 0.767 121.253 120.400 0.143 0.000 2.057 223 K HA -0.156 4.165 4.320 0.001 0.000 0.207 223 K C 1.920 178.573 176.600 0.087 0.000 1.049 223 K CA 2.000 58.359 56.287 0.121 0.000 0.931 223 K CB -0.533 32.038 32.500 0.119 0.000 0.714 223 K HN 0.144 nan 8.250 nan 0.000 0.440 224 T N 1.179 115.783 114.554 0.083 0.000 2.746 224 T HA -0.091 4.260 4.350 0.001 0.000 0.267 224 T C 1.973 176.714 174.700 0.069 0.000 1.039 224 T CA 1.688 63.827 62.100 0.065 0.000 1.142 224 T CB -0.224 68.677 68.868 0.055 0.000 0.866 224 T HN 0.140 nan 8.240 nan 0.000 0.444 225 V N 1.472 121.440 119.914 0.091 0.000 2.358 225 V HA -0.146 3.975 4.120 0.001 0.000 0.246 225 V C 2.731 178.913 176.094 0.146 0.000 1.047 225 V CA 1.851 64.205 62.300 0.090 0.000 1.035 225 V CB -1.575 30.271 31.823 0.039 0.000 0.658 225 V HN 0.462 nan 8.190 nan 0.000 0.452 226 T N 0.209 114.818 114.554 0.093 0.000 2.684 226 T HA -0.226 4.125 4.350 0.001 0.000 0.267 226 T C 1.827 176.609 174.700 0.137 0.000 1.036 226 T CA 1.968 64.135 62.100 0.113 0.000 1.148 226 T CB -0.323 68.587 68.868 0.070 0.000 0.863 226 T HN 0.619 nan 8.240 nan 0.000 0.436 227 E N 1.179 121.440 120.200 0.101 0.000 2.058 227 E HA -0.132 4.218 4.350 0.001 0.000 0.194 227 E C 2.628 179.291 176.600 0.105 0.000 0.997 227 E CA 1.074 57.521 56.400 0.079 0.000 0.801 227 E CB -0.308 29.426 29.700 0.057 0.000 0.746 227 E HN 0.498 nan 8.360 nan 0.000 0.450 228 A N 1.231 124.135 122.820 0.140 0.000 1.917 228 A HA -0.275 4.045 4.320 0.001 0.000 0.219 228 A C 2.001 179.823 177.584 0.398 0.000 1.182 228 A CA 2.171 54.324 52.037 0.192 0.000 0.633 228 A CB -0.762 18.261 19.000 0.038 0.000 0.819 228 A HN 0.324 nan 8.150 nan 0.000 0.448 229 H N -0.207 119.033 119.070 0.284 0.000 2.276 229 H HA -0.051 4.506 4.556 0.001 0.000 0.301 229 H C 1.906 177.235 175.328 0.002 0.000 1.073 229 H CA 2.010 58.085 56.048 0.044 0.000 1.311 229 H CB -0.559 29.144 29.762 -0.098 0.000 1.379 229 H HN 0.092 nan 8.280 nan 0.000 0.494 230 V N 1.120 120.941 119.914 -0.155 0.000 2.282 230 V HA -0.298 3.823 4.120 0.001 0.000 0.249 230 V C 2.812 178.828 176.094 -0.131 0.000 1.057 230 V CA 1.968 64.138 62.300 -0.217 0.000 1.032 230 V CB -1.483 30.297 31.823 -0.072 0.000 0.645 230 V HN 0.683 nan 8.190 nan 0.000 0.447 231 A N 0.432 123.228 122.820 -0.039 0.000 1.972 231 A HA -0.195 4.126 4.320 0.001 0.000 0.219 231 A C 2.281 179.853 177.584 -0.020 0.000 1.169 231 A CA 2.349 54.377 52.037 -0.015 0.000 0.635 231 A CB -0.677 18.333 19.000 0.018 0.000 0.810 231 A HN 0.669 nan 8.150 nan 0.000 0.446 232 T N -3.453 111.093 114.554 -0.012 0.000 3.092 232 T HA 0.177 4.528 4.350 0.001 0.000 0.258 232 T C 0.427 175.088 174.700 -0.066 0.000 1.031 232 T CA -0.337 61.760 62.100 -0.004 0.000 0.925 232 T CB -0.454 68.461 68.868 0.077 0.000 1.036 232 T HN 0.161 nan 8.240 nan 0.000 0.544 233 N N 1.612 120.216 118.700 -0.160 0.000 2.395 233 N HA 0.444 5.185 4.740 0.001 0.000 0.246 233 N C 1.442 176.893 175.510 -0.098 0.000 1.246 233 N CA 0.521 53.467 53.050 -0.174 0.000 0.879 233 N CB 1.022 39.350 38.487 -0.264 0.000 1.098 233 N HN 0.351 nan 8.380 nan 0.000 0.444 234 A N 3.003 125.775 122.820 -0.080 0.000 1.829 234 A HA -0.242 4.079 4.320 0.001 0.000 0.216 234 A C 1.563 179.107 177.584 -0.068 0.000 1.207 234 A CA 2.142 54.141 52.037 -0.064 0.000 0.622 234 A CB -0.617 18.344 19.000 -0.065 0.000 0.846 234 A HN 0.864 nan 8.150 nan 0.000 0.447 235 Q N -1.717 118.037 119.800 -0.077 0.000 2.392 235 Q HA 0.444 4.785 4.340 0.001 0.000 0.219 235 Q C 0.918 176.848 176.000 -0.117 0.000 0.895 235 Q CA 0.238 55.959 55.803 -0.136 0.000 0.929 235 Q CB -0.067 28.502 28.738 -0.282 0.000 1.077 235 Q HN 1.076 nan 8.270 nan 0.000 0.532 236 G N 1.464 110.227 108.800 -0.061 0.000 2.881 236 G HA2 -0.238 3.723 3.960 0.001 0.000 0.681 236 G HA3 -0.238 3.723 3.960 0.001 0.000 0.681 236 G C -0.449 174.444 174.900 -0.012 0.000 1.567 236 G CA -0.146 44.936 45.100 -0.030 0.000 1.013 236 G HN 0.212 nan 8.290 nan 0.000 0.580 237 S N 1.815 117.535 115.700 0.033 0.000 3.065 237 S HA 0.410 4.881 4.470 0.001 0.000 0.311 237 S C 0.515 174.958 174.600 -0.261 0.000 1.204 237 S CA 0.616 58.814 58.200 -0.004 0.000 1.040 237 S CB 0.016 63.246 63.200 0.049 0.000 1.436 237 S HN 1.534 nan 8.310 nan 0.000 0.532 238 H N 0.478 119.356 119.070 -0.319 0.000 3.186 238 H HA 0.172 4.728 4.556 0.001 0.000 0.219 238 H C -0.534 174.685 175.328 -0.182 0.000 1.393 238 H CA -1.406 54.441 56.048 -0.334 0.000 1.183 238 H CB -1.133 28.543 29.762 -0.143 0.000 2.346 238 H HN 0.617 nan 8.280 nan 0.000 0.535 239 W N 1.821 123.216 121.300 0.158 0.000 1.113 239 W HA 0.290 4.951 4.660 0.001 0.000 0.544 239 W C 0.310 176.913 176.519 0.139 0.000 0.576 239 W CA -0.421 56.998 57.345 0.122 0.000 2.557 239 W CB -0.331 29.135 29.460 0.011 0.000 1.173 239 W HN 0.391 nan 8.180 nan 0.000 0.190 240 K N 0.340 120.870 120.400 0.216 0.000 2.711 240 K HA -0.027 4.294 4.320 0.001 0.000 0.197 240 K C 1.470 178.094 176.600 0.041 0.000 1.535 240 K CA 1.018 57.349 56.287 0.072 0.000 1.170 240 K CB 0.293 32.752 32.500 -0.070 0.000 1.596 240 K HN 0.229 nan 8.250 nan 0.000 0.584 241 Q N 1.453 121.239 119.800 -0.024 0.000 2.225 241 Q HA 0.259 4.600 4.340 0.001 0.000 0.259 241 Q C 0.883 176.988 176.000 0.176 0.000 0.872 241 Q CA -0.090 55.688 55.803 -0.042 0.000 1.042 241 Q CB 0.628 29.186 28.738 -0.300 0.000 1.142 241 Q HN -0.026 nan 8.270 nan 0.000 0.463 242 K N -0.385 120.171 120.400 0.260 0.000 2.868 242 K HA 0.153 4.473 4.320 0.001 0.000 0.217 242 K C 0.230 176.931 176.600 0.169 0.000 1.712 242 K CA 0.719 57.149 56.287 0.239 0.000 1.134 242 K CB 0.469 33.130 32.500 0.268 0.000 2.040 242 K HN 0.620 nan 8.250 nan 0.000 0.487 243 R N 1.972 122.581 120.500 0.182 0.000 2.758 243 R HA 0.201 4.542 4.340 0.001 0.000 0.263 243 R C -0.296 176.074 176.300 0.117 0.000 1.010 243 R CA 0.465 56.628 56.100 0.105 0.000 1.114 243 R CB 0.102 30.445 30.300 0.071 0.000 0.985 243 R HN -0.184 nan 8.270 nan 0.000 0.439 244 K N 1.447 121.885 120.400 0.064 0.000 2.569 244 K HA 0.265 4.586 4.320 0.001 0.000 0.259 244 K C -1.084 175.602 176.600 0.143 0.000 0.932 244 K CA -0.669 55.744 56.287 0.211 0.000 0.833 244 K CB 1.141 33.757 32.500 0.193 0.000 1.340 244 K HN 0.350 nan 8.250 nan 0.000 0.429 245 F N 1.182 121.172 119.950 0.066 0.000 2.426 245 F HA 0.401 4.929 4.527 0.001 0.000 0.309 245 F C 1.061 176.878 175.800 0.030 0.000 1.246 245 F CA -0.642 57.391 58.000 0.054 0.000 1.229 245 F CB 0.275 39.304 39.000 0.049 0.000 1.255 245 F HN 0.138 nan 8.300 nan 0.000 0.558 246 L N 1.826 123.168 121.223 0.199 0.000 2.313 246 L HA 0.415 4.756 4.340 0.001 0.000 0.283 246 L C -1.971 174.931 176.870 0.053 0.000 1.013 246 L CA -1.881 52.988 54.840 0.050 0.000 0.816 246 L CB 1.181 43.192 42.059 -0.080 0.000 1.236 246 L HN 0.414 nan 8.230 nan 0.000 0.419 263 K N -0.824 119.571 120.400 -0.008 0.000 2.400 263 K HA 0.438 4.759 4.320 0.001 0.000 0.194 263 K C 0.405 177.001 176.600 -0.006 0.000 1.033 263 K CA 0.477 56.761 56.287 -0.005 0.000 1.021 263 K CB 0.202 32.699 32.500 -0.006 0.000 0.808 263 K HN 0.311 nan 8.250 nan 0.000 0.505 264 V N 0.834 120.740 119.914 -0.015 0.000 2.850 264 V HA 0.250 4.371 4.120 0.001 0.000 0.315 264 V C -0.527 175.559 176.094 -0.014 0.000 1.064 264 V CA -0.947 61.341 62.300 -0.020 0.000 0.979 264 V CB 1.793 33.589 31.823 -0.046 0.000 1.039 264 V HN 0.091 nan 8.190 nan 0.000 0.452 265 D N 2.145 122.543 120.400 -0.004 0.000 2.456 265 D HA 0.238 4.878 4.640 0.001 0.000 0.287 265 D C 0.615 176.923 176.300 0.014 0.000 1.186 265 D CA -0.343 53.652 54.000 -0.009 0.000 0.916 265 D CB 1.321 42.114 40.800 -0.012 0.000 1.029 265 D HN 0.239 nan 8.370 nan 0.000 0.498 266 L N 1.504 122.734 121.223 0.012 0.000 2.265 266 L HA -0.119 4.222 4.340 0.001 0.000 0.215 266 L C 2.086 178.988 176.870 0.053 0.000 1.117 266 L CA 1.320 56.202 54.840 0.069 0.000 0.782 266 L CB -0.843 41.236 42.059 0.034 0.000 0.914 266 L HN 0.368 nan 8.230 nan 0.000 0.441 267 E N 0.400 120.578 120.200 -0.037 0.000 2.005 267 E HA -0.089 4.262 4.350 0.001 0.000 0.191 267 E C 2.280 178.705 176.600 -0.292 0.000 0.987 267 E CA 1.421 57.747 56.400 -0.124 0.000 0.814 267 E CB -0.172 29.429 29.700 -0.165 0.000 0.772 267 E HN 0.251 nan 8.360 nan 0.000 0.453 268 A N 0.285 122.879 122.820 -0.376 0.000 1.892 268 A HA -0.207 4.114 4.320 0.001 0.000 0.218 268 A C 2.305 179.310 177.584 -0.966 0.000 1.188 268 A CA 1.855 53.456 52.037 -0.728 0.000 0.631 268 A CB -1.207 17.481 19.000 -0.520 0.000 0.822 268 A HN 0.494 nan 8.150 nan 0.000 0.447 269 F N 2.047 121.690 119.950 -0.512 0.000 2.095 269 F HA -0.237 4.291 4.527 0.001 0.000 0.298 269 F C 2.818 178.536 175.800 -0.138 0.000 1.104 269 F CA 2.159 60.021 58.000 -0.229 0.000 1.232 269 F CB -0.553 38.407 39.000 -0.067 0.000 0.987 269 F HN 0.342 nan 8.300 nan 0.000 0.475 270 S N -0.675 114.937 115.700 -0.147 0.000 2.370 270 S HA -0.302 4.168 4.470 0.001 0.000 0.226 270 S C 1.891 176.398 174.600 -0.156 0.000 1.033 270 S CA 1.743 59.847 58.200 -0.159 0.000 1.011 270 S CB -1.149 62.072 63.200 0.036 0.000 0.852 270 S HN 0.578 nan 8.310 nan 0.000 0.457 271 H N 0.922 119.807 119.070 -0.308 0.000 2.353 271 H HA 0.149 4.706 4.556 0.001 0.000 0.300 271 H C 1.754 177.020 175.328 -0.104 0.000 1.090 271 H CA 1.618 57.537 56.048 -0.215 0.000 1.327 271 H CB -0.779 28.841 29.762 -0.237 0.000 1.383 271 H HN 0.543 nan 8.280 nan 0.000 0.508 272 F N 0.261 120.168 119.950 -0.072 0.000 2.095 272 F HA -0.272 4.256 4.527 0.001 0.000 0.298 272 F C 2.770 178.430 175.800 -0.233 0.000 1.104 272 F CA 1.167 59.081 58.000 -0.144 0.000 1.232 272 F CB -0.575 38.334 39.000 -0.152 0.000 0.987 272 F HN 0.286 nan 8.300 nan 0.000 0.475 273 T N -1.531 112.879 114.554 -0.240 0.000 2.849 273 T HA -0.227 4.124 4.350 0.001 0.000 0.270 273 T C 1.558 176.184 174.700 -0.122 0.000 1.066 273 T CA 1.440 63.372 62.100 -0.279 0.000 1.130 273 T CB -0.387 68.212 68.868 -0.450 0.000 0.864 273 T HN 0.195 nan 8.240 nan 0.000 0.481 274 K N 0.744 121.085 120.400 -0.098 0.000 2.243 274 K HA 0.291 4.612 4.320 0.001 0.000 0.201 274 K C 2.074 178.659 176.600 -0.024 0.000 1.051 274 K CA 1.076 57.321 56.287 -0.070 0.000 0.970 274 K CB -0.071 32.361 32.500 -0.113 0.000 0.755 274 K HN 0.736 nan 8.250 nan 0.000 0.465 275 I N -2.784 117.793 120.570 0.011 0.000 4.070 275 I HA 0.153 4.324 4.170 0.001 0.000 0.328 275 I C 1.639 177.769 176.117 0.023 0.000 1.298 275 I CA -0.068 61.243 61.300 0.018 0.000 1.173 275 I CB 0.076 38.096 38.000 0.032 0.000 1.051 275 I HN -0.137 nan 8.210 nan 0.000 0.409 276 I N 2.462 123.053 120.570 0.035 0.000 2.335 276 I HA -0.241 3.930 4.170 0.001 0.000 0.251 276 I C 2.170 178.345 176.117 0.096 0.000 1.129 276 I CA 2.086 63.427 61.300 0.069 0.000 1.402 276 I CB -0.313 37.743 38.000 0.093 0.000 1.069 276 I HN 0.231 nan 8.210 nan 0.000 0.424 277 T N 2.328 116.926 114.554 0.072 0.000 2.668 277 T HA -0.025 4.326 4.350 0.001 0.000 0.262 277 T C -0.488 174.234 174.700 0.036 0.000 1.045 277 T CA 1.883 64.022 62.100 0.065 0.000 1.152 277 T CB -1.427 67.471 68.868 0.051 0.000 0.864 277 T HN 0.349 nan 8.240 nan 0.000 0.419 278 P HA -0.021 nan 4.420 nan 0.000 0.219 278 P C 1.327 178.628 177.300 0.001 0.000 1.146 278 P CA 1.252 64.356 63.100 0.006 0.000 0.808 278 P CB -0.149 31.551 31.700 -0.001 0.000 0.779 279 A N 0.283 123.105 122.820 0.004 0.000 1.877 279 A HA -0.142 4.179 4.320 0.001 0.000 0.216 279 A C 2.372 179.956 177.584 -0.000 0.000 1.186 279 A CA 1.386 53.418 52.037 -0.009 0.000 0.620 279 A CB -1.478 17.514 19.000 -0.013 0.000 0.822 279 A HN 0.122 nan 8.150 nan 0.000 0.443 280 I N -0.614 119.971 120.570 0.025 0.000 2.315 280 I HA -0.189 3.982 4.170 0.001 0.000 0.248 280 I C 2.524 178.635 176.117 -0.011 0.000 1.117 280 I CA 1.585 62.892 61.300 0.012 0.000 1.404 280 I CB -0.644 37.367 38.000 0.018 0.000 1.071 280 I HN 0.246 nan 8.210 nan 0.000 0.419 281 T N 0.740 115.293 114.554 -0.001 0.000 2.720 281 T HA -0.189 4.162 4.350 0.001 0.000 0.268 281 T C 1.965 176.665 174.700 -0.001 0.000 1.037 281 T CA 1.399 63.498 62.100 -0.003 0.000 1.144 281 T CB -0.248 68.621 68.868 0.003 0.000 0.864 281 T HN 0.338 nan 8.240 nan 0.000 0.444 282 R N 0.424 120.923 120.500 -0.003 0.000 2.189 282 R HA 0.035 4.376 4.340 0.001 0.000 0.218 282 R C 2.427 178.742 176.300 0.024 0.000 1.074 282 R CA 0.554 56.657 56.100 0.005 0.000 0.991 282 R CB -0.499 29.796 30.300 -0.010 0.000 0.883 282 R HN 0.261 nan 8.270 nan 0.000 0.457 283 V N 0.515 120.430 119.914 0.003 0.000 2.295 283 V HA -0.227 3.894 4.120 0.001 0.000 0.246 283 V C 2.339 178.443 176.094 0.017 0.000 1.049 283 V CA 1.614 63.923 62.300 0.015 0.000 1.024 283 V CB -0.395 31.413 31.823 -0.026 0.000 0.648 283 V HN 0.099 nan 8.190 nan 0.000 0.447 284 V N 0.439 120.340 119.914 -0.023 0.000 2.282 284 V HA -0.311 3.809 4.120 0.001 0.000 0.249 284 V C 2.258 178.330 176.094 -0.035 0.000 1.057 284 V CA 2.442 64.716 62.300 -0.042 0.000 1.032 284 V CB -0.770 31.041 31.823 -0.020 0.000 0.645 284 V HN 0.544 nan 8.190 nan 0.000 0.447 285 D N -0.831 119.573 120.400 0.006 0.000 2.219 285 D HA -0.141 4.499 4.640 0.001 0.000 0.205 285 D C 1.765 178.083 176.300 0.030 0.000 0.970 285 D CA 0.920 54.930 54.000 0.017 0.000 0.851 285 D CB -0.290 40.527 40.800 0.028 0.000 0.943 285 D HN 0.470 nan 8.370 nan 0.000 0.488 286 F N 1.619 121.507 119.950 -0.103 0.000 2.102 286 F HA -0.117 4.411 4.527 0.001 0.000 0.298 286 F C 2.135 177.821 175.800 -0.190 0.000 1.105 286 F CA 1.536 59.464 58.000 -0.119 0.000 1.239 286 F CB -0.511 38.416 39.000 -0.121 0.000 0.991 286 F HN -0.047 nan 8.300 nan 0.000 0.474 287 A N 0.631 123.164 122.820 -0.479 0.000 1.902 287 A HA -0.191 4.130 4.320 0.001 0.000 0.217 287 A C 2.224 179.556 177.584 -0.420 0.000 1.181 287 A CA 1.717 53.215 52.037 -0.897 0.000 0.623 287 A CB -0.753 17.374 19.000 -1.454 0.000 0.818 287 A HN 0.466 nan 8.150 nan 0.000 0.443 288 K N -0.123 120.194 120.400 -0.138 0.000 2.360 288 K HA -0.104 4.217 4.320 0.001 0.000 0.201 288 K C 1.100 177.698 176.600 -0.003 0.000 1.046 288 K CA 1.213 57.535 56.287 0.057 0.000 0.940 288 K CB -0.108 32.422 32.500 0.049 0.000 0.748 288 K HN 0.435 nan 8.250 nan 0.000 0.465 289 K N 0.620 120.954 120.400 -0.111 0.000 2.387 289 K HA 0.156 4.477 4.320 0.001 0.000 0.198 289 K C -0.024 176.492 176.600 -0.140 0.000 1.022 289 K CA 0.057 56.284 56.287 -0.100 0.000 1.128 289 K CB 0.313 32.768 32.500 -0.074 0.000 0.853 289 K HN 0.047 nan 8.250 nan 0.000 0.523 290 L N 1.481 122.601 121.223 -0.171 0.000 2.280 290 L HA 0.226 4.567 4.340 0.001 0.000 0.287 290 L C -1.906 174.955 176.870 -0.015 0.000 1.023 290 L CA -2.175 52.592 54.840 -0.122 0.000 0.819 290 L CB 1.389 43.323 42.059 -0.208 0.000 1.212 290 L HN -0.218 nan 8.230 nan 0.000 0.420 291 P HA -0.204 nan 4.420 nan 0.000 0.214 291 P C 1.726 178.965 177.300 -0.102 0.000 1.169 291 P CA 1.649 64.716 63.100 -0.056 0.000 0.908 291 P CB 0.185 31.843 31.700 -0.071 0.000 0.791 292 M N -2.849 116.615 119.600 -0.227 0.000 2.108 292 M HA -0.214 4.266 4.480 0.001 0.000 0.257 292 M C 2.006 178.194 176.300 -0.186 0.000 1.071 292 M CA 1.836 56.810 55.300 -0.543 0.000 1.093 292 M CB -0.843 31.144 32.600 -1.021 0.000 1.345 292 M HN -0.098 nan 8.290 nan 0.000 0.403 293 F N -0.330 119.541 119.950 -0.133 0.000 2.206 293 F HA -0.170 4.358 4.527 0.001 0.000 0.298 293 F C 2.157 177.947 175.800 -0.017 0.000 1.090 293 F CA 1.192 59.176 58.000 -0.025 0.000 1.323 293 F CB -0.255 38.703 39.000 -0.070 0.000 1.028 293 F HN 0.097 nan 8.300 nan 0.000 0.492 294 C N 0.073 119.374 119.300 0.002 0.000 2.446 294 C HA -0.106 4.355 4.460 0.001 0.000 0.279 294 C C 2.401 177.324 174.990 -0.112 0.000 1.366 294 C CA 0.951 59.927 59.018 -0.069 0.000 1.763 294 C CB -1.342 26.404 27.740 0.010 0.000 1.929 294 C HN 0.524 nan 8.230 nan 0.000 0.509 295 E N 0.114 120.270 120.200 -0.074 0.000 2.512 295 E HA 0.081 4.432 4.350 0.001 0.000 0.195 295 E C 0.084 176.669 176.600 -0.025 0.000 1.083 295 E CA 0.055 56.436 56.400 -0.031 0.000 0.873 295 E CB 0.050 29.756 29.700 0.010 0.000 0.897 295 E HN 0.608 nan 8.360 nan 0.000 0.514 296 L N 1.670 122.819 121.223 -0.124 0.000 2.344 296 L HA 0.405 4.746 4.340 0.001 0.000 0.272 296 L C -2.061 174.704 176.870 -0.174 0.000 1.035 296 L CA -2.547 52.211 54.840 -0.137 0.000 0.807 296 L CB 1.117 43.049 42.059 -0.212 0.000 1.237 296 L HN -0.031 nan 8.230 nan 0.000 0.442 297 P HA -0.017 nan 4.420 nan 0.000 0.267 297 P C 0.846 178.070 177.300 -0.127 0.000 1.209 297 P CA -0.354 62.686 63.100 -0.101 0.000 0.763 297 P CB 0.727 32.385 31.700 -0.069 0.000 0.816 298 C N 2.608 121.840 119.300 -0.112 0.000 2.396 298 C HA -0.202 4.259 4.460 0.001 0.000 0.279 298 C C 2.106 177.051 174.990 -0.075 0.000 1.229 298 C CA 0.963 59.921 59.018 -0.101 0.000 1.801 298 C CB -2.054 25.650 27.740 -0.061 0.000 2.050 298 C HN 0.525 nan 8.230 nan 0.000 0.491 299 E N 1.397 121.561 120.200 -0.060 0.000 2.077 299 E HA -0.126 4.225 4.350 0.001 0.000 0.193 299 E C 1.796 178.374 176.600 -0.037 0.000 0.989 299 E CA 1.906 58.282 56.400 -0.040 0.000 0.800 299 E CB -0.213 29.467 29.700 -0.034 0.000 0.746 299 E HN 0.666 nan 8.360 nan 0.000 0.452 300 D N 0.190 120.559 120.400 -0.052 0.000 2.144 300 D HA -0.129 4.512 4.640 0.001 0.000 0.200 300 D C 1.820 178.105 176.300 -0.025 0.000 0.978 300 D CA 0.733 54.711 54.000 -0.037 0.000 0.833 300 D CB -0.208 40.562 40.800 -0.050 0.000 0.961 300 D HN 0.184 nan 8.370 nan 0.000 0.470 301 Q N -0.020 119.711 119.800 -0.114 0.000 2.077 301 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 301 Q C 2.336 178.414 176.000 0.130 0.000 0.989 301 Q CA 0.986 56.714 55.803 -0.126 0.000 0.853 301 Q CB -0.170 28.380 28.738 -0.314 0.000 0.907 301 Q HN 0.332 nan 8.270 nan 0.000 0.418 302 I N 0.385 120.982 120.570 0.045 0.000 2.076 302 I HA -0.326 3.845 4.170 0.001 0.000 0.237 302 I C 2.227 178.360 176.117 0.027 0.000 1.059 302 I CA 1.332 62.653 61.300 0.036 0.000 1.317 302 I CB -0.265 37.734 38.000 -0.002 0.000 1.037 302 I HN 0.171 nan 8.210 nan 0.000 0.398 303 I N -0.297 120.283 120.570 0.017 0.000 2.399 303 I HA -0.306 3.865 4.170 0.001 0.000 0.254 303 I C 2.224 178.365 176.117 0.040 0.000 1.146 303 I CA 1.047 62.356 61.300 0.014 0.000 1.412 303 I CB -0.132 37.874 38.000 0.010 0.000 1.076 303 I HN 0.245 nan 8.210 nan 0.000 0.432 304 L N -0.261 121.017 121.223 0.091 0.000 2.095 304 L HA -0.101 4.240 4.340 0.001 0.000 0.204 304 L C 2.191 179.122 176.870 0.101 0.000 1.080 304 L CA 1.633 56.553 54.840 0.133 0.000 0.759 304 L CB -0.473 41.745 42.059 0.265 0.000 0.914 304 L HN 0.140 nan 8.230 nan 0.000 0.439 305 L N -0.911 120.378 121.223 0.110 0.000 2.046 305 L HA -0.253 4.088 4.340 0.001 0.000 0.208 305 L C 2.425 179.262 176.870 -0.054 0.000 1.077 305 L CA 1.316 56.164 54.840 0.015 0.000 0.747 305 L CB -0.377 41.698 42.059 0.025 0.000 0.896 305 L HN 0.231 nan 8.230 nan 0.000 0.432 306 K N -0.465 119.893 120.400 -0.070 0.000 2.148 306 K HA -0.087 4.234 4.320 0.001 0.000 0.204 306 K C 2.023 178.596 176.600 -0.045 0.000 1.050 306 K CA 1.132 57.333 56.287 -0.143 0.000 0.942 306 K CB -0.309 32.112 32.500 -0.131 0.000 0.724 306 K HN 0.383 nan 8.250 nan 0.000 0.446 307 G N 0.784 109.587 108.800 0.005 0.000 2.430 307 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 307 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 307 G C 1.596 176.526 174.900 0.050 0.000 1.146 307 G CA 0.862 45.985 45.100 0.040 0.000 0.793 307 G HN 0.515 nan 8.290 nan 0.000 0.537 308 C N -1.886 117.433 119.300 0.031 0.000 3.038 308 C HA 0.368 4.829 4.460 0.001 0.000 0.279 308 C C 2.469 177.472 174.990 0.021 0.000 1.276 308 C CA -0.349 58.681 59.018 0.020 0.000 1.697 308 C CB -1.286 26.456 27.740 0.003 0.000 2.032 308 C HN 0.369 nan 8.230 nan 0.000 0.636 309 C N 1.481 120.805 119.300 0.039 0.000 2.388 309 C HA -0.161 4.300 4.460 0.001 0.000 0.277 309 C C 2.796 177.863 174.990 0.128 0.000 1.210 309 C CA 2.335 61.385 59.018 0.053 0.000 1.743 309 C CB -1.121 26.593 27.740 -0.043 0.000 2.047 309 C HN 0.705 nan 8.230 nan 0.000 0.458 310 M N 1.326 121.071 119.600 0.242 0.000 2.159 310 M HA -0.098 4.383 4.480 0.001 0.000 0.263 310 M C 1.951 178.212 176.300 -0.065 0.000 1.063 310 M CA 1.909 57.227 55.300 0.029 0.000 1.110 310 M CB -0.855 31.685 32.600 -0.100 0.000 1.374 310 M HN 0.516 nan 8.290 nan 0.000 0.411 311 E N -0.424 119.757 120.200 -0.031 0.000 2.153 311 E HA -0.187 4.163 4.350 0.001 0.000 0.194 311 E C 2.066 178.602 176.600 -0.107 0.000 0.988 311 E CA 1.588 57.945 56.400 -0.072 0.000 0.811 311 E CB -0.407 29.263 29.700 -0.050 0.000 0.746 311 E HN 0.562 nan 8.360 nan 0.000 0.466 312 I N 0.596 121.107 120.570 -0.099 0.000 2.480 312 I HA -0.173 3.998 4.170 0.001 0.000 0.251 312 I C 2.481 178.506 176.117 -0.154 0.000 1.124 312 I CA 0.684 61.894 61.300 -0.149 0.000 1.444 312 I CB -0.102 37.806 38.000 -0.154 0.000 1.098 312 I HN 0.121 nan 8.210 nan 0.000 0.428 313 M N -0.011 119.517 119.600 -0.119 0.000 2.117 313 M HA -0.183 4.298 4.480 0.001 0.000 0.262 313 M C 2.499 178.693 176.300 -0.176 0.000 1.065 313 M CA 1.694 56.914 55.300 -0.133 0.000 1.114 313 M CB -0.447 32.090 32.600 -0.104 0.000 1.361 313 M HN 0.140 nan 8.290 nan 0.000 0.408 314 S N 1.006 116.594 115.700 -0.186 0.000 2.368 314 S HA -0.122 4.349 4.470 0.001 0.000 0.225 314 S C 1.742 176.220 174.600 -0.204 0.000 1.030 314 S CA 1.069 59.143 58.200 -0.209 0.000 0.999 314 S CB -0.443 62.638 63.200 -0.198 0.000 0.844 314 S HN 0.315 nan 8.310 nan 0.000 0.459 315 L N 2.522 123.634 121.223 -0.186 0.000 1.970 315 L HA -0.098 4.242 4.340 0.001 0.000 0.212 315 L C 2.186 178.946 176.870 -0.182 0.000 1.071 315 L CA 1.813 56.542 54.840 -0.186 0.000 0.751 315 L CB -0.784 41.158 42.059 -0.194 0.000 0.889 315 L HN 0.134 nan 8.230 nan 0.000 0.432 316 R N -0.569 119.823 120.500 -0.179 0.000 2.154 316 R HA -0.193 4.148 4.340 0.001 0.000 0.248 316 R C 2.095 178.274 176.300 -0.201 0.000 1.155 316 R CA 1.332 57.339 56.100 -0.155 0.000 0.979 316 R CB -0.629 29.589 30.300 -0.137 0.000 0.869 316 R HN 0.607 nan 8.270 nan 0.000 0.452 317 A N 0.766 123.445 122.820 -0.236 0.000 1.903 317 A HA 0.112 4.432 4.320 0.001 0.000 0.213 317 A C 2.332 179.733 177.584 -0.306 0.000 1.185 317 A CA 0.957 52.815 52.037 -0.298 0.000 0.628 317 A CB -0.378 18.438 19.000 -0.305 0.000 0.830 317 A HN 0.334 nan 8.150 nan 0.000 0.446 318 A N 0.306 122.970 122.820 -0.260 0.000 1.908 318 A HA -0.083 4.238 4.320 0.001 0.000 0.218 318 A C 2.103 179.603 177.584 -0.140 0.000 1.181 318 A CA 2.111 54.011 52.037 -0.229 0.000 0.627 318 A CB -1.316 17.560 19.000 -0.206 0.000 0.818 318 A HN 1.161 nan 8.150 nan 0.000 0.445 319 V N -3.377 116.466 119.914 -0.117 0.000 3.444 319 V HA 0.093 4.214 4.120 0.001 0.000 0.271 319 V C 1.186 177.257 176.094 -0.038 0.000 1.188 319 V CA 1.220 63.508 62.300 -0.019 0.000 1.168 319 V CB -0.950 30.888 31.823 0.026 0.000 0.810 319 V HN 0.469 nan 8.190 nan 0.000 0.500 320 R N -0.563 119.780 120.500 -0.262 0.000 2.652 320 R HA 0.277 4.618 4.340 0.001 0.000 0.372 320 R C -0.483 175.550 176.300 -0.444 0.000 1.104 320 R CA -0.493 55.184 56.100 -0.706 0.000 1.072 320 R CB 0.370 29.930 30.300 -1.233 0.000 1.367 320 R HN 0.584 nan 8.270 nan 0.000 0.577 321 Y N 1.978 122.141 120.300 -0.228 0.000 2.393 321 Y HA 0.081 4.632 4.550 0.001 0.000 0.338 321 Y C -0.271 175.667 175.900 0.064 0.000 1.029 321 Y CA -1.071 56.966 58.100 -0.106 0.000 1.239 321 Y CB 0.534 38.953 38.460 -0.069 0.000 1.170 321 Y HN -0.018 nan 8.280 nan 0.000 0.515 322 D N 8.707 128.804 120.400 -0.504 0.000 2.412 322 D HA 0.305 4.946 4.640 0.001 0.000 0.224 322 D C -2.223 173.680 176.300 -0.662 0.000 1.093 322 D CA -2.694 51.115 54.000 -0.318 0.000 0.850 322 D CB 1.927 42.721 40.800 -0.010 0.000 1.046 322 D HN 0.322 nan 8.370 nan 0.000 0.507 323 P HA -0.101 nan 4.420 nan 0.000 0.218 323 P C 1.157 178.407 177.300 -0.084 0.000 1.149 323 P CA 1.788 64.717 63.100 -0.285 0.000 0.817 323 P CB 0.300 32.007 31.700 0.013 0.000 0.785 324 E N 0.256 120.433 120.200 -0.039 0.000 2.012 324 E HA -0.238 4.113 4.350 0.001 0.000 0.197 324 E C 2.066 178.693 176.600 0.045 0.000 1.007 324 E CA 2.272 58.685 56.400 0.022 0.000 0.816 324 E CB -1.851 27.874 29.700 0.041 0.000 0.762 324 E HN 0.426 nan 8.360 nan 0.000 0.451 325 S N -0.204 115.545 115.700 0.083 0.000 2.561 325 S HA 0.070 4.541 4.470 0.001 0.000 0.225 325 S C 0.608 175.315 174.600 0.179 0.000 0.977 325 S CA 0.808 59.123 58.200 0.191 0.000 0.926 325 S CB -0.061 63.410 63.200 0.451 0.000 0.769 325 S HN 0.589 nan 8.310 nan 0.000 0.533 326 E N 1.635 121.866 120.200 0.052 0.000 2.228 326 E HA -0.165 4.186 4.350 0.001 0.000 0.213 326 E C -0.357 176.472 176.600 0.382 0.000 1.282 326 E CA 0.788 57.291 56.400 0.172 0.000 0.707 326 E CB -2.227 27.609 29.700 0.227 0.000 1.150 326 E HN 0.870 nan 8.360 nan 0.000 0.362 327 T N -2.453 112.250 114.554 0.249 0.000 2.900 327 T HA 0.725 5.076 4.350 0.001 0.000 0.303 327 T C 0.094 174.877 174.700 0.138 0.000 1.142 327 T CA -1.058 61.240 62.100 0.330 0.000 1.007 327 T CB 1.933 70.882 68.868 0.134 0.000 1.156 327 T HN 0.111 nan 8.240 nan 0.000 0.490 328 L N 0.919 122.157 121.223 0.025 0.000 2.416 328 L HA 0.744 5.085 4.340 0.001 0.000 0.263 328 L C 0.085 176.789 176.870 -0.277 0.000 1.065 328 L CA -1.056 53.640 54.840 -0.241 0.000 0.798 328 L CB 1.698 43.471 42.059 -0.476 0.000 1.267 328 L HN 0.782 nan 8.230 nan 0.000 0.467 329 T N 1.978 116.289 114.554 -0.405 0.000 2.881 329 T HA 0.521 4.872 4.350 0.001 0.000 0.291 329 T C -0.499 173.994 174.700 -0.346 0.000 0.990 329 T CA -0.476 61.388 62.100 -0.393 0.000 0.976 329 T CB 1.125 69.647 68.868 -0.577 0.000 0.970 329 T HN 0.233 nan 8.240 nan 0.000 0.438 330 L N 3.190 124.281 121.223 -0.220 0.000 2.307 330 L HA 0.520 4.861 4.340 0.001 0.000 0.282 330 L C 1.323 178.117 176.870 -0.127 0.000 1.051 330 L CA -0.783 53.949 54.840 -0.180 0.000 0.804 330 L CB 0.579 42.551 42.059 -0.144 0.000 1.197 330 L HN 0.803 nan 8.230 nan 0.000 0.431 331 N N 2.295 120.920 118.700 -0.124 0.000 2.708 331 N HA -0.215 4.526 4.740 0.001 0.000 0.251 331 N C 0.989 176.450 175.510 -0.083 0.000 1.123 331 N CA 0.755 53.755 53.050 -0.083 0.000 0.739 331 N CB -0.195 38.266 38.487 -0.043 0.000 1.113 331 N HN 1.181 nan 8.380 nan 0.000 0.561 332 G N -0.596 108.124 108.800 -0.133 0.000 2.233 332 G HA2 -0.321 3.640 3.960 0.001 0.000 0.270 332 G HA3 -0.321 3.640 3.960 0.001 0.000 0.270 332 G C 0.565 175.448 174.900 -0.027 0.000 1.011 332 G CA 1.358 46.396 45.100 -0.103 0.000 0.762 332 G HN 0.762 nan 8.290 nan 0.000 0.511 333 E N -1.646 118.531 120.200 -0.038 0.000 2.905 333 E HA 0.258 4.608 4.350 0.001 0.000 0.197 333 E C 1.278 177.874 176.600 -0.006 0.000 1.016 333 E CA -0.290 56.114 56.400 0.007 0.000 1.307 333 E CB 0.209 29.918 29.700 0.015 0.000 1.255 333 E HN 0.453 nan 8.360 nan 0.000 0.527 334 M N 2.326 121.915 119.600 -0.017 0.000 2.077 334 M HA 0.423 4.904 4.480 0.001 0.000 0.348 334 M C -1.032 175.210 176.300 -0.097 0.000 1.252 334 M CA -0.324 54.969 55.300 -0.012 0.000 1.096 334 M CB 0.746 33.399 32.600 0.088 0.000 1.568 334 M HN 0.029 nan 8.290 nan 0.000 0.456 335 A N 5.628 128.310 122.820 -0.229 0.000 2.301 335 A HA 0.655 4.976 4.320 0.001 0.000 0.298 335 A C -0.519 176.935 177.584 -0.216 0.000 1.185 335 A CA -0.602 51.215 52.037 -0.367 0.000 0.830 335 A CB 0.425 18.913 19.000 -0.853 0.000 1.112 335 A HN 0.881 nan 8.150 nan 0.000 0.508 336 V N 0.357 120.255 119.914 -0.027 0.000 3.001 336 V HA 0.898 5.019 4.120 0.001 0.000 0.314 336 V C 0.213 176.491 176.094 0.308 0.000 1.099 336 V CA -0.144 62.249 62.300 0.154 0.000 0.989 336 V CB 1.217 33.202 31.823 0.270 0.000 1.040 336 V HN 1.131 nan 8.190 nan 0.000 0.434 337 T N -0.646 114.073 114.554 0.275 0.000 2.849 337 T HA 0.425 4.776 4.350 0.001 0.000 0.276 337 T C 0.980 175.686 174.700 0.010 0.000 0.971 337 T CA 0.206 62.423 62.100 0.194 0.000 0.949 337 T CB 1.461 70.381 68.868 0.087 0.000 1.093 337 T HN 0.924 nan 8.240 nan 0.000 0.545 338 R N -0.013 120.098 120.500 -0.648 0.000 2.070 338 R HA -0.013 4.328 4.340 0.001 0.000 0.233 338 R C 2.571 178.740 176.300 -0.218 0.000 1.137 338 R CA 1.828 57.359 56.100 -0.949 0.000 0.945 338 R CB -1.261 28.430 30.300 -1.015 0.000 0.845 338 R HN 0.863 nan 8.270 nan 0.000 0.430 339 G N 0.123 108.840 108.800 -0.138 0.000 2.418 339 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 339 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 339 G C 1.316 176.244 174.900 0.046 0.000 1.158 339 G CA 0.673 45.755 45.100 -0.031 0.000 0.771 339 G HN 0.411 nan 8.290 nan 0.000 0.545 340 Q N -0.861 118.984 119.800 0.076 0.000 2.077 340 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 340 Q C 2.474 178.627 176.000 0.254 0.000 0.989 340 Q CA 1.462 57.340 55.803 0.125 0.000 0.853 340 Q CB -0.241 28.580 28.738 0.138 0.000 0.907 340 Q HN 0.427 nan 8.270 nan 0.000 0.418 341 L N 0.610 122.024 121.223 0.319 0.000 2.109 341 L HA -0.134 4.206 4.340 0.001 0.000 0.207 341 L C 2.106 179.131 176.870 0.258 0.000 1.086 341 L CA 1.789 56.850 54.840 0.369 0.000 0.760 341 L CB -0.344 41.906 42.059 0.318 0.000 0.910 341 L HN 0.041 nan 8.230 nan 0.000 0.437 342 K N -0.418 120.084 120.400 0.170 0.000 2.026 342 K HA -0.130 4.191 4.320 0.001 0.000 0.208 342 K C 1.419 178.094 176.600 0.124 0.000 1.048 342 K CA 1.841 58.198 56.287 0.116 0.000 0.929 342 K CB -0.061 32.471 32.500 0.054 0.000 0.713 342 K HN 0.396 nan 8.250 nan 0.000 0.439 343 N N -0.550 118.220 118.700 0.118 0.000 2.336 343 N HA 0.025 4.766 4.740 0.001 0.000 0.189 343 N C 0.956 176.546 175.510 0.134 0.000 1.113 343 N CA 0.673 53.781 53.050 0.095 0.000 0.858 343 N CB 1.068 39.585 38.487 0.049 0.000 0.970 343 N HN 0.323 nan 8.380 nan 0.000 0.471 344 G N -0.327 108.626 108.800 0.255 0.000 3.042 344 G HA2 0.323 4.284 3.960 0.001 0.000 0.212 344 G HA3 0.323 4.284 3.960 0.001 0.000 0.212 344 G C 0.984 176.215 174.900 0.551 0.000 1.166 344 G CA 0.448 45.763 45.100 0.359 0.000 0.767 344 G HN 0.374 nan 8.290 nan 0.000 0.546 345 G N -0.456 108.563 108.800 0.366 0.000 2.485 345 G HA2 -0.199 3.761 3.960 0.001 0.000 0.181 345 G HA3 -0.199 3.761 3.960 0.001 0.000 0.181 345 G C 1.049 176.102 174.900 0.254 0.000 0.999 345 G CA 0.119 45.422 45.100 0.337 0.000 0.721 345 G HN 0.246 nan 8.290 nan 0.000 0.486 346 L N 0.768 122.109 121.223 0.197 0.000 2.463 346 L HA 0.423 4.764 4.340 0.001 0.000 0.219 346 L C 2.100 179.037 176.870 0.112 0.000 1.088 346 L CA 1.085 56.005 54.840 0.132 0.000 0.849 346 L CB -0.196 41.892 42.059 0.048 0.000 1.012 346 L HN 0.825 nan 8.230 nan 0.000 0.468 347 G N 0.416 109.279 108.800 0.106 0.000 2.550 347 G HA2 -0.388 3.573 3.960 0.001 0.000 0.277 347 G HA3 -0.388 3.573 3.960 0.001 0.000 0.277 347 G C 0.693 175.629 174.900 0.061 0.000 1.190 347 G CA 0.180 45.325 45.100 0.075 0.000 0.971 347 G HN -0.019 nan 8.290 nan 0.000 0.559 348 V N 0.932 120.873 119.914 0.045 0.000 2.913 348 V HA -0.051 4.070 4.120 0.001 0.000 0.260 348 V C 3.007 179.123 176.094 0.036 0.000 1.098 348 V CA 2.616 64.936 62.300 0.034 0.000 1.121 348 V CB -0.282 31.554 31.823 0.022 0.000 0.714 348 V HN 0.817 nan 8.190 nan 0.000 0.487 349 V N -0.268 119.670 119.914 0.040 0.000 2.392 349 V HA -0.240 3.881 4.120 0.001 0.000 0.249 349 V C 2.662 178.773 176.094 0.029 0.000 1.059 349 V CA 2.316 64.628 62.300 0.021 0.000 1.051 349 V CB -0.803 31.031 31.823 0.017 0.000 0.658 349 V HN 0.703 nan 8.190 nan 0.000 0.455 350 S N -0.241 115.503 115.700 0.072 0.000 2.370 350 S HA -0.260 4.211 4.470 0.001 0.000 0.226 350 S C 1.779 176.527 174.600 0.246 0.000 1.033 350 S CA 1.951 60.256 58.200 0.174 0.000 1.011 350 S CB -0.432 62.881 63.200 0.189 0.000 0.852 350 S HN 0.659 nan 8.310 nan 0.000 0.457 351 D N 1.310 121.781 120.400 0.117 0.000 2.097 351 D HA -0.024 4.617 4.640 0.001 0.000 0.195 351 D C 2.306 178.649 176.300 0.073 0.000 0.989 351 D CA 1.378 55.427 54.000 0.081 0.000 0.827 351 D CB -0.727 40.088 40.800 0.025 0.000 0.966 351 D HN 0.513 nan 8.370 nan 0.000 0.456 352 A N 0.827 123.666 122.820 0.031 0.000 1.877 352 A HA -0.148 4.173 4.320 0.001 0.000 0.216 352 A C 2.394 179.950 177.584 -0.046 0.000 1.186 352 A CA 1.060 53.089 52.037 -0.013 0.000 0.620 352 A CB -0.719 18.266 19.000 -0.026 0.000 0.822 352 A HN 0.209 nan 8.150 nan 0.000 0.443 353 I N -2.352 118.184 120.570 -0.057 0.000 2.353 353 I HA -0.161 4.010 4.170 0.001 0.000 0.248 353 I C 2.213 178.198 176.117 -0.220 0.000 1.119 353 I CA 0.961 62.166 61.300 -0.159 0.000 1.417 353 I CB -0.295 37.575 38.000 -0.217 0.000 1.078 353 I HN 0.285 nan 8.210 nan 0.000 0.421 354 F N 1.352 121.208 119.950 -0.156 0.000 2.146 354 F HA -0.216 4.312 4.527 0.001 0.000 0.298 354 F C 2.296 177.920 175.800 -0.294 0.000 1.096 354 F CA 1.482 59.344 58.000 -0.231 0.000 1.275 354 F CB -0.262 38.640 39.000 -0.163 0.000 1.008 354 F HN 0.088 nan 8.300 nan 0.000 0.480 355 D N 0.157 120.549 120.400 -0.014 0.000 2.084 355 D HA -0.193 4.448 4.640 0.001 0.000 0.194 355 D C 2.260 178.489 176.300 -0.118 0.000 0.990 355 D CA 1.196 55.157 54.000 -0.065 0.000 0.826 355 D CB -0.762 40.016 40.800 -0.036 0.000 0.971 355 D HN 0.202 nan 8.370 nan 0.000 0.453 356 L N 0.999 122.144 121.223 -0.131 0.000 2.079 356 L HA -0.079 4.261 4.340 0.001 0.000 0.210 356 L C 2.162 178.925 176.870 -0.178 0.000 1.081 356 L CA 2.226 56.972 54.840 -0.157 0.000 0.752 356 L CB -0.795 41.163 42.059 -0.169 0.000 0.896 356 L HN 0.042 nan 8.230 nan 0.000 0.433 357 G N -0.545 108.112 108.800 -0.238 0.000 2.433 357 G HA2 -0.294 3.667 3.960 0.001 0.000 0.216 357 G HA3 -0.294 3.667 3.960 0.001 0.000 0.216 357 G C 1.498 176.298 174.900 -0.166 0.000 1.186 357 G CA 1.145 46.108 45.100 -0.229 0.000 0.779 357 G HN 0.447 nan 8.290 nan 0.000 0.543 358 M N 0.814 120.190 119.600 -0.373 0.000 2.080 358 M HA -0.082 4.399 4.480 0.001 0.000 0.260 358 M C 2.790 179.113 176.300 0.038 0.000 1.068 358 M CA 1.619 56.825 55.300 -0.157 0.000 1.109 358 M CB -0.536 31.943 32.600 -0.202 0.000 1.342 358 M HN 0.306 nan 8.290 nan 0.000 0.405 359 S N 0.849 116.544 115.700 -0.009 0.000 2.402 359 S HA -0.111 4.360 4.470 0.001 0.000 0.233 359 S C 1.750 176.441 174.600 0.150 0.000 1.030 359 S CA 1.195 59.431 58.200 0.061 0.000 1.003 359 S CB -0.257 62.932 63.200 -0.020 0.000 0.813 359 S HN 0.447 nan 8.310 nan 0.000 0.477 360 L N 0.813 122.074 121.223 0.064 0.000 2.418 360 L HA 0.050 4.391 4.340 0.001 0.000 0.218 360 L C 2.480 179.526 176.870 0.293 0.000 1.125 360 L CA 0.480 55.385 54.840 0.107 0.000 0.835 360 L CB -0.371 41.664 42.059 -0.040 0.000 0.953 360 L HN 0.297 nan 8.230 nan 0.000 0.454 361 S N -0.050 115.809 115.700 0.265 0.000 2.365 361 S HA -0.201 4.270 4.470 0.001 0.000 0.225 361 S C 2.145 176.914 174.600 0.281 0.000 1.039 361 S CA 1.820 60.182 58.200 0.269 0.000 1.033 361 S CB -0.270 63.086 63.200 0.261 0.000 0.887 361 S HN 0.443 nan 8.310 nan 0.000 0.447 362 S N 1.235 117.111 115.700 0.294 0.000 2.400 362 S HA -0.044 4.426 4.470 0.001 0.000 0.232 362 S C 1.495 176.244 174.600 0.249 0.000 1.025 362 S CA 1.126 59.467 58.200 0.235 0.000 0.993 362 S CB -0.520 62.797 63.200 0.194 0.000 0.808 362 S HN 0.484 nan 8.310 nan 0.000 0.478 363 F N 1.790 121.871 119.950 0.220 0.000 2.206 363 F HA 0.048 4.576 4.527 0.001 0.000 0.298 363 F C 1.311 177.316 175.800 0.342 0.000 1.090 363 F CA 0.727 58.927 58.000 0.334 0.000 1.323 363 F CB -0.253 38.911 39.000 0.274 0.000 1.028 363 F HN 0.156 nan 8.300 nan 0.000 0.492 364 N N 1.601 120.566 118.700 0.441 0.000 2.610 364 N HA -0.215 4.526 4.740 0.001 0.000 0.271 364 N C -1.182 174.591 175.510 0.438 0.000 1.146 364 N CA 0.275 53.533 53.050 0.347 0.000 0.711 364 N CB -1.284 37.351 38.487 0.247 0.000 0.883 364 N HN 0.264 nan 8.380 nan 0.000 0.548 365 L N 1.454 122.912 121.223 0.392 0.000 2.325 365 L HA 0.434 4.774 4.340 0.001 0.000 0.279 365 L C 0.982 178.039 176.870 0.311 0.000 1.054 365 L CA -0.999 54.080 54.840 0.398 0.000 0.804 365 L CB 1.040 43.294 42.059 0.325 0.000 1.200 365 L HN 0.426 nan 8.230 nan 0.000 0.436 366 D N -0.303 120.296 120.400 0.333 0.000 2.529 366 D HA 0.098 4.739 4.640 0.001 0.000 0.273 366 D C 0.417 176.853 176.300 0.226 0.000 1.197 366 D CA -0.607 53.554 54.000 0.268 0.000 1.070 366 D CB 0.631 41.607 40.800 0.292 0.000 1.134 366 D HN 0.359 nan 8.370 nan 0.000 0.590 367 D N -0.513 120.010 120.400 0.204 0.000 2.116 367 D HA -0.161 4.480 4.640 0.001 0.000 0.193 367 D C 1.823 178.204 176.300 0.135 0.000 0.998 367 D CA 1.933 56.066 54.000 0.223 0.000 0.836 367 D CB -0.446 40.467 40.800 0.189 0.000 0.951 367 D HN 0.487 nan 8.370 nan 0.000 0.449 368 T N 1.341 115.927 114.554 0.054 0.000 2.684 368 T HA -0.150 4.200 4.350 0.001 0.000 0.267 368 T C 1.883 176.454 174.700 -0.215 0.000 1.036 368 T CA 1.287 63.296 62.100 -0.152 0.000 1.148 368 T CB -0.214 68.377 68.868 -0.462 0.000 0.863 368 T HN 0.303 nan 8.240 nan 0.000 0.436 369 E N 0.410 120.613 120.200 0.005 0.000 2.038 369 E HA -0.106 4.245 4.350 0.001 0.000 0.195 369 E C 2.396 178.897 176.600 -0.166 0.000 1.000 369 E CA 1.103 57.547 56.400 0.073 0.000 0.803 369 E CB -0.350 29.644 29.700 0.491 0.000 0.750 369 E HN 0.212 nan 8.360 nan 0.000 0.448 370 V N 1.500 121.345 119.914 -0.115 0.000 2.332 370 V HA -0.316 3.804 4.120 0.001 0.000 0.248 370 V C 2.340 178.089 176.094 -0.575 0.000 1.055 370 V CA 1.943 64.073 62.300 -0.284 0.000 1.038 370 V CB -0.804 30.877 31.823 -0.237 0.000 0.651 370 V HN 0.354 nan 8.190 nan 0.000 0.450 371 A N -0.398 122.041 122.820 -0.634 0.000 1.877 371 A HA -0.185 4.136 4.320 0.001 0.000 0.216 371 A C 2.229 179.546 177.584 -0.446 0.000 1.186 371 A CA 1.942 53.618 52.037 -0.602 0.000 0.620 371 A CB -0.596 18.272 19.000 -0.220 0.000 0.822 371 A HN 0.493 nan 8.150 nan 0.000 0.443 372 L N -1.236 119.663 121.223 -0.540 0.000 2.083 372 L HA -0.187 4.154 4.340 0.001 0.000 0.209 372 L C 2.533 179.033 176.870 -0.617 0.000 1.083 372 L CA 0.824 55.252 54.840 -0.687 0.000 0.752 372 L CB -0.460 40.885 42.059 -1.190 0.000 0.899 372 L HN 0.345 nan 8.230 nan 0.000 0.433 373 L N -0.288 120.591 121.223 -0.574 0.000 2.042 373 L HA -0.260 4.081 4.340 0.001 0.000 0.210 373 L C 2.609 179.338 176.870 -0.235 0.000 1.076 373 L CA 1.817 56.508 54.840 -0.248 0.000 0.749 373 L CB -0.653 41.314 42.059 -0.154 0.000 0.893 373 L HN 0.284 nan 8.230 nan 0.000 0.432 374 Q N -1.500 118.095 119.800 -0.343 0.000 2.124 374 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 374 Q C 2.256 178.197 176.000 -0.099 0.000 0.977 374 Q CA 1.496 57.118 55.803 -0.301 0.000 0.850 374 Q CB -0.320 27.997 28.738 -0.701 0.000 0.901 374 Q HN 0.615 nan 8.270 nan 0.000 0.429 375 A N 0.441 123.157 122.820 -0.174 0.000 1.877 375 A HA -0.155 4.166 4.320 0.001 0.000 0.216 375 A C 2.353 179.765 177.584 -0.286 0.000 1.186 375 A CA 1.464 53.246 52.037 -0.423 0.000 0.620 375 A CB -0.802 17.479 19.000 -1.199 0.000 0.822 375 A HN 0.211 nan 8.150 nan 0.000 0.443 376 V N 0.204 120.015 119.914 -0.171 0.000 2.295 376 V HA -0.279 3.842 4.120 0.001 0.000 0.246 376 V C 2.588 178.694 176.094 0.019 0.000 1.049 376 V CA 2.008 64.319 62.300 0.019 0.000 1.024 376 V CB -0.854 31.030 31.823 0.101 0.000 0.648 376 V HN 0.565 nan 8.190 nan 0.000 0.447 377 L N -0.836 120.372 121.223 -0.026 0.000 2.012 377 L HA -0.221 4.120 4.340 0.001 0.000 0.210 377 L C 2.497 179.372 176.870 0.008 0.000 1.073 377 L CA 1.538 56.368 54.840 -0.018 0.000 0.748 377 L CB -0.670 41.357 42.059 -0.054 0.000 0.891 377 L HN 0.347 nan 8.230 nan 0.000 0.431 378 L N -0.541 120.684 121.223 0.003 0.000 2.012 378 L HA -0.190 4.151 4.340 0.001 0.000 0.210 378 L C 1.867 178.793 176.870 0.093 0.000 1.073 378 L CA 1.759 56.612 54.840 0.023 0.000 0.748 378 L CB -0.331 41.708 42.059 -0.034 0.000 0.891 378 L HN 0.186 nan 8.230 nan 0.000 0.431 379 M N 0.554 120.228 119.600 0.124 0.000 3.131 379 M HA 0.114 4.595 4.480 0.001 0.000 0.213 379 M C 0.177 176.563 176.300 0.143 0.000 1.307 379 M CA 0.138 55.557 55.300 0.199 0.000 1.263 379 M CB -1.225 31.569 32.600 0.323 0.000 1.419 379 M HN 0.074 nan 8.290 nan 0.000 0.446 380 S N -0.318 115.442 115.700 0.100 0.000 2.416 380 S HA 0.170 4.640 4.470 0.001 0.000 0.287 380 S C 1.113 175.748 174.600 0.058 0.000 1.139 380 S CA -0.402 57.839 58.200 0.068 0.000 1.058 380 S CB 0.453 63.681 63.200 0.047 0.000 0.967 380 S HN 0.617 nan 8.310 nan 0.000 0.495 381 S N 1.328 117.055 115.700 0.045 0.000 2.710 381 S HA -0.007 4.464 4.470 0.001 0.000 0.224 381 S C 0.810 175.420 174.600 0.017 0.000 0.948 381 S CA -0.197 58.019 58.200 0.026 0.000 0.949 381 S CB -0.169 63.038 63.200 0.012 0.000 0.778 381 S HN 0.797 nan 8.310 nan 0.000 0.498 382 D N 0.382 120.794 120.400 0.020 0.000 2.369 382 D HA 0.003 4.644 4.640 0.001 0.000 0.211 382 D C 0.085 176.392 176.300 0.013 0.000 1.077 382 D CA -0.404 53.603 54.000 0.013 0.000 0.842 382 D CB -0.045 40.762 40.800 0.010 0.000 0.947 382 D HN 0.133 nan 8.370 nan 0.000 0.509 383 R N 2.847 123.359 120.500 0.019 0.000 2.449 383 R HA 0.234 4.575 4.340 0.001 0.000 0.296 383 R C -2.054 174.253 176.300 0.012 0.000 1.047 383 R CA -1.600 54.512 56.100 0.019 0.000 1.018 383 R CB -0.524 29.793 30.300 0.027 0.000 0.962 383 R HN 0.230 nan 8.270 nan 0.000 0.428 384 P HA 0.020 nan 4.420 nan 0.000 0.268 384 P C 0.607 177.908 177.300 0.002 0.000 1.204 384 P CA 0.460 63.562 63.100 0.004 0.000 0.768 384 P CB 0.834 32.536 31.700 0.003 0.000 0.842 385 G N 1.904 110.703 108.800 -0.001 0.000 2.254 385 G HA2 -0.202 3.759 3.960 0.001 0.000 0.225 385 G HA3 -0.202 3.759 3.960 0.001 0.000 0.225 385 G C 0.105 175.001 174.900 -0.007 0.000 1.003 385 G CA -0.244 44.853 45.100 -0.004 0.000 0.622 385 G HN 0.487 nan 8.290 nan 0.000 0.507 386 L N 0.840 122.060 121.223 -0.004 0.000 2.483 386 L HA 0.454 4.795 4.340 0.001 0.000 0.276 386 L C 1.795 178.655 176.870 -0.016 0.000 1.213 386 L CA 0.459 55.294 54.840 -0.008 0.000 0.843 386 L CB 0.922 42.980 42.059 -0.002 0.000 1.107 386 L HN 0.325 nan 8.230 nan 0.000 0.487 387 A N 1.331 124.137 122.820 -0.024 0.000 1.938 387 A HA 0.042 4.363 4.320 0.001 0.000 0.207 387 A C 1.225 178.786 177.584 -0.037 0.000 1.292 387 A CA 0.136 52.156 52.037 -0.028 0.000 0.700 387 A CB -0.242 18.741 19.000 -0.030 0.000 0.947 387 A HN 0.768 nan 8.150 nan 0.000 0.476 388 C N 1.695 120.967 119.300 -0.047 0.000 3.093 388 C HA 0.310 4.771 4.460 0.001 0.000 0.515 388 C C 2.003 176.946 174.990 -0.078 0.000 1.253 388 C CA -0.466 58.511 59.018 -0.068 0.000 1.476 388 C CB -2.193 25.498 27.740 -0.082 0.000 1.873 388 C HN 0.391 nan 8.230 nan 0.000 0.632 389 V N 2.478 122.358 119.914 -0.057 0.000 2.255 389 V HA -0.235 3.886 4.120 0.001 0.000 0.247 389 V C 2.878 178.929 176.094 -0.072 0.000 1.051 389 V CA 2.492 64.762 62.300 -0.049 0.000 1.018 389 V CB -0.414 31.390 31.823 -0.031 0.000 0.641 389 V HN 0.734 nan 8.190 nan 0.000 0.445 390 E N 1.325 121.478 120.200 -0.079 0.000 2.118 390 E HA -0.299 4.052 4.350 0.001 0.000 0.195 390 E C 2.183 178.688 176.600 -0.158 0.000 0.992 390 E CA 1.796 58.141 56.400 -0.091 0.000 0.804 390 E CB -0.579 29.077 29.700 -0.073 0.000 0.741 390 E HN 0.561 nan 8.360 nan 0.000 0.458 391 R N 0.228 120.592 120.500 -0.227 0.000 2.073 391 R HA 0.108 4.449 4.340 0.001 0.000 0.229 391 R C 2.708 178.623 176.300 -0.642 0.000 1.120 391 R CA 1.134 56.965 56.100 -0.449 0.000 0.967 391 R CB -0.194 29.840 30.300 -0.444 0.000 0.862 391 R HN 0.204 nan 8.270 nan 0.000 0.436 392 I N 0.405 120.768 120.570 -0.344 0.000 2.286 392 I HA -0.251 3.919 4.170 0.001 0.000 0.248 392 I C 1.949 178.033 176.117 -0.055 0.000 1.115 392 I CA 1.386 62.594 61.300 -0.154 0.000 1.392 392 I CB -0.155 37.834 38.000 -0.019 0.000 1.065 392 I HN 0.278 nan 8.210 nan 0.000 0.418 393 E N 0.632 120.789 120.200 -0.073 0.000 2.106 393 E HA -0.243 4.108 4.350 0.001 0.000 0.192 393 E C 2.172 178.763 176.600 -0.014 0.000 0.984 393 E CA 0.857 57.248 56.400 -0.015 0.000 0.806 393 E CB 0.066 29.754 29.700 -0.021 0.000 0.750 393 E HN 0.295 nan 8.360 nan 0.000 0.458 394 K N 0.257 120.599 120.400 -0.096 0.000 2.026 394 K HA -0.181 4.140 4.320 0.001 0.000 0.208 394 K C 1.867 178.497 176.600 0.050 0.000 1.048 394 K CA 1.411 57.661 56.287 -0.061 0.000 0.929 394 K CB -0.200 32.218 32.500 -0.138 0.000 0.713 394 K HN 0.270 nan 8.250 nan 0.000 0.439 395 Y N 0.791 121.075 120.300 -0.027 0.000 2.181 395 Y HA -0.296 4.255 4.550 0.001 0.000 0.288 395 Y C 2.884 178.771 175.900 -0.022 0.000 1.146 395 Y CA 1.186 59.234 58.100 -0.087 0.000 1.164 395 Y CB -0.185 38.287 38.460 0.021 0.000 0.982 395 Y HN 0.389 nan 8.280 nan 0.000 0.515 396 Q N 0.857 120.836 119.800 0.298 0.000 2.020 396 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 396 Q C 1.592 177.731 176.000 0.233 0.000 0.982 396 Q CA 2.055 58.054 55.803 0.326 0.000 0.838 396 Q CB -0.134 28.739 28.738 0.226 0.000 0.899 396 Q HN 0.348 nan 8.270 nan 0.000 0.423 397 D N -0.148 120.334 120.400 0.136 0.000 2.190 397 D HA -0.143 4.498 4.640 0.001 0.000 0.200 397 D C 1.933 178.274 176.300 0.068 0.000 0.992 397 D CA 1.213 55.273 54.000 0.100 0.000 0.854 397 D CB -0.205 40.629 40.800 0.057 0.000 0.936 397 D HN 0.201 nan 8.370 nan 0.000 0.462 398 S N -0.869 114.839 115.700 0.013 0.000 2.368 398 S HA -0.095 4.376 4.470 0.001 0.000 0.224 398 S C 1.839 176.380 174.600 -0.099 0.000 1.029 398 S CA 0.696 58.840 58.200 -0.095 0.000 0.988 398 S CB -0.231 62.849 63.200 -0.199 0.000 0.838 398 S HN 0.203 nan 8.310 nan 0.000 0.462 399 F N 1.150 121.143 119.950 0.072 0.000 2.128 399 F HA 0.038 4.565 4.527 0.001 0.000 0.295 399 F C 2.128 178.012 175.800 0.140 0.000 1.100 399 F CA 0.722 58.763 58.000 0.068 0.000 1.260 399 F CB -0.274 38.767 39.000 0.068 0.000 1.009 399 F HN 0.140 nan 8.300 nan 0.000 0.476 400 L N -0.459 120.994 121.223 0.384 0.000 2.043 400 L HA -0.277 4.063 4.340 0.001 0.000 0.212 400 L C 2.396 179.396 176.870 0.217 0.000 1.075 400 L CA 0.856 55.933 54.840 0.396 0.000 0.752 400 L CB -0.544 41.701 42.059 0.309 0.000 0.891 400 L HN 0.203 nan 8.230 nan 0.000 0.432 401 L N -0.303 120.938 121.223 0.030 0.000 2.027 401 L HA -0.125 4.216 4.340 0.001 0.000 0.206 401 L C 2.658 179.290 176.870 -0.396 0.000 1.074 401 L CA 2.067 56.754 54.840 -0.256 0.000 0.745 401 L CB -0.878 41.045 42.059 -0.227 0.000 0.898 401 L HN 0.164 nan 8.230 nan 0.000 0.433 402 A N -1.095 121.643 122.820 -0.137 0.000 1.940 402 A HA -0.295 4.026 4.320 0.001 0.000 0.219 402 A C 2.450 180.077 177.584 0.072 0.000 1.176 402 A CA 2.007 54.002 52.037 -0.070 0.000 0.631 402 A CB -1.200 17.804 19.000 0.006 0.000 0.814 402 A HN 0.562 nan 8.150 nan 0.000 0.446 403 F N 0.029 119.974 119.950 -0.010 0.000 2.102 403 F HA -0.202 4.326 4.527 0.001 0.000 0.298 403 F C 2.447 178.194 175.800 -0.089 0.000 1.105 403 F CA 1.723 59.782 58.000 0.099 0.000 1.239 403 F CB -0.040 39.129 39.000 0.282 0.000 0.991 403 F HN 0.373 nan 8.300 nan 0.000 0.474 404 E N -0.525 119.453 120.200 -0.371 0.000 2.118 404 E HA -0.267 4.084 4.350 0.001 0.000 0.195 404 E C 1.790 178.171 176.600 -0.365 0.000 0.992 404 E CA 1.622 57.419 56.400 -1.006 0.000 0.804 404 E CB -0.183 28.927 29.700 -0.984 0.000 0.741 404 E HN 0.642 nan 8.360 nan 0.000 0.458 405 H N -2.022 116.921 119.070 -0.211 0.000 2.436 405 H HA -0.099 4.458 4.556 0.001 0.000 0.294 405 H C 1.753 177.046 175.328 -0.058 0.000 1.048 405 H CA 0.805 56.764 56.048 -0.149 0.000 1.353 405 H CB 0.070 29.744 29.762 -0.146 0.000 1.414 405 H HN 0.214 nan 8.280 nan 0.000 0.536 406 Y N 1.154 121.475 120.300 0.035 0.000 2.224 406 Y HA -0.198 4.353 4.550 0.001 0.000 0.289 406 Y C 2.147 178.187 175.900 0.232 0.000 1.146 406 Y CA 0.824 58.980 58.100 0.095 0.000 1.182 406 Y CB -0.244 38.303 38.460 0.144 0.000 0.983 406 Y HN 0.053 nan 8.280 nan 0.000 0.524 407 I N 0.784 121.477 120.570 0.205 0.000 2.361 407 I HA -0.293 3.878 4.170 0.001 0.000 0.251 407 I C 1.885 178.008 176.117 0.011 0.000 1.133 407 I CA 1.215 62.607 61.300 0.154 0.000 1.413 407 I CB -0.681 37.421 38.000 0.169 0.000 1.073 407 I HN 0.253 nan 8.210 nan 0.000 0.424 408 N N -0.717 117.967 118.700 -0.028 0.000 2.188 408 N HA -0.245 4.496 4.740 0.001 0.000 0.184 408 N C 1.867 177.351 175.510 -0.043 0.000 1.018 408 N CA 1.227 54.245 53.050 -0.053 0.000 0.858 408 N CB -0.484 37.951 38.487 -0.087 0.000 0.989 408 N HN 0.486 nan 8.380 nan 0.000 0.426 409 Y N 1.956 122.172 120.300 -0.140 0.000 2.220 409 Y HA 0.026 4.577 4.550 0.001 0.000 0.291 409 Y C 2.128 177.919 175.900 -0.182 0.000 1.129 409 Y CA 1.338 59.361 58.100 -0.128 0.000 1.161 409 Y CB -0.208 38.195 38.460 -0.095 0.000 0.997 409 Y HN -0.113 nan 8.280 nan 0.000 0.522 410 R N 1.042 121.128 120.500 -0.689 0.000 2.096 410 R HA -0.101 4.240 4.340 0.001 0.000 0.235 410 R C 0.182 176.129 176.300 -0.588 0.000 1.127 410 R CA 1.316 56.962 56.100 -0.757 0.000 0.968 410 R CB -0.406 29.633 30.300 -0.435 0.000 0.861 410 R HN 0.280 nan 8.270 nan 0.000 0.440 411 K N 1.537 121.715 120.400 -0.369 0.000 4.387 411 K HA -0.163 4.157 4.320 0.001 0.000 0.290 411 K C -0.897 175.389 176.600 -0.523 0.000 0.936 411 K CA 0.459 56.541 56.287 -0.341 0.000 0.890 411 K CB -1.330 30.981 32.500 -0.315 0.000 1.617 411 K HN 0.475 nan 8.250 nan 0.000 0.437 412 H N 1.401 120.130 119.070 -0.568 0.000 2.652 412 H HA 0.083 4.640 4.556 0.001 0.000 0.349 412 H C 0.724 175.771 175.328 -0.468 0.000 1.099 412 H CA -0.179 55.468 56.048 -0.668 0.000 1.417 412 H CB 0.679 29.735 29.762 -1.176 0.000 1.457 412 H HN 0.221 nan 8.280 nan 0.000 0.568 413 H N 2.614 121.598 119.070 -0.145 0.000 2.855 413 H HA 0.204 4.761 4.556 0.001 0.000 0.238 413 H C -0.593 174.696 175.328 -0.066 0.000 1.847 413 H CA -0.083 55.908 56.048 -0.094 0.000 1.368 413 H CB -0.705 29.007 29.762 -0.083 0.000 1.758 413 H HN 0.172 nan 8.280 nan 0.000 0.546 414 V N 1.474 121.415 119.914 0.045 0.000 2.655 414 V HA 0.049 4.170 4.120 0.001 0.000 0.301 414 V C 0.510 176.636 176.094 0.054 0.000 1.082 414 V CA -0.933 61.392 62.300 0.041 0.000 0.899 414 V CB 2.385 34.249 31.823 0.068 0.000 1.014 414 V HN 0.473 nan 8.190 nan 0.000 0.429 415 T N 3.538 118.084 114.554 -0.014 0.000 2.916 415 T HA 0.288 4.639 4.350 0.001 0.000 0.303 415 T C 0.632 175.302 174.700 -0.051 0.000 1.025 415 T CA 0.809 62.830 62.100 -0.131 0.000 1.142 415 T CB -0.283 68.434 68.868 -0.251 0.000 0.947 415 T HN 1.005 nan 8.240 nan 0.000 0.544 416 H N 2.047 121.176 119.070 0.099 0.000 2.756 416 H HA -0.189 4.368 4.556 0.001 0.000 0.315 416 H C 0.407 175.794 175.328 0.099 0.000 1.210 416 H CA 0.512 56.617 56.048 0.095 0.000 1.150 416 H CB -1.822 27.969 29.762 0.048 0.000 1.463 416 H HN 0.650 nan 8.280 nan 0.000 0.427 417 F N -0.043 119.960 119.950 0.088 0.000 2.102 417 F HA -0.228 4.300 4.527 0.001 0.000 0.298 417 F C 2.322 178.199 175.800 0.128 0.000 1.105 417 F CA 1.991 60.001 58.000 0.016 0.000 1.239 417 F CB -0.223 38.759 39.000 -0.029 0.000 0.991 417 F HN 0.552 nan 8.300 nan 0.000 0.474 418 W N 2.002 123.258 121.300 -0.073 0.000 2.355 418 W HA -0.176 4.485 4.660 0.001 0.000 0.309 418 W C -0.924 175.475 176.519 -0.199 0.000 1.206 418 W CA 1.478 58.707 57.345 -0.193 0.000 1.284 418 W CB -1.573 27.849 29.460 -0.064 0.000 1.145 418 W HN 0.042 nan 8.180 nan 0.000 0.502 419 P HA -0.180 nan 4.420 nan 0.000 0.215 419 P C 1.371 178.527 177.300 -0.241 0.000 1.157 419 P CA 2.370 65.333 63.100 -0.228 0.000 0.863 419 P CB -0.303 31.353 31.700 -0.074 0.000 0.787 420 K N -0.759 119.559 120.400 -0.138 0.000 2.103 420 K HA -0.168 4.153 4.320 0.001 0.000 0.207 420 K C 1.891 178.458 176.600 -0.056 0.000 1.048 420 K CA 1.123 57.391 56.287 -0.031 0.000 0.930 420 K CB -0.958 31.558 32.500 0.026 0.000 0.716 420 K HN -0.048 nan 8.250 nan 0.000 0.444 421 L N 0.646 121.718 121.223 -0.252 0.000 2.023 421 L HA -0.053 4.288 4.340 0.001 0.000 0.205 421 L C 1.744 178.329 176.870 -0.475 0.000 1.073 421 L CA 1.550 56.153 54.840 -0.394 0.000 0.745 421 L CB -0.460 41.240 42.059 -0.598 0.000 0.900 421 L HN 0.194 nan 8.230 nan 0.000 0.435 422 L N -1.184 119.655 121.223 -0.640 0.000 2.189 422 L HA -0.263 4.078 4.340 0.001 0.000 0.214 422 L C 2.465 179.142 176.870 -0.322 0.000 1.097 422 L CA 0.950 55.467 54.840 -0.538 0.000 0.764 422 L CB -0.615 41.046 42.059 -0.662 0.000 0.900 422 L HN 0.361 nan 8.230 nan 0.000 0.436 423 M N -0.729 118.706 119.600 -0.274 0.000 2.394 423 M HA -0.111 4.370 4.480 0.001 0.000 0.264 423 M C 2.034 178.222 176.300 -0.186 0.000 1.073 423 M CA 1.306 56.494 55.300 -0.187 0.000 1.111 423 M CB -0.491 32.026 32.600 -0.137 0.000 1.401 423 M HN 0.140 nan 8.290 nan 0.000 0.448 424 K N -0.211 120.042 120.400 -0.246 0.000 2.217 424 K HA 0.017 4.338 4.320 0.001 0.000 0.202 424 K C 2.027 178.505 176.600 -0.204 0.000 1.051 424 K CA 0.792 56.923 56.287 -0.259 0.000 0.952 424 K CB -0.672 31.588 32.500 -0.399 0.000 0.736 424 K HN 0.223 nan 8.250 nan 0.000 0.453 425 V N 1.248 121.044 119.914 -0.196 0.000 2.358 425 V HA -0.197 3.923 4.120 0.001 0.000 0.246 425 V C 2.142 178.165 176.094 -0.117 0.000 1.047 425 V CA 1.977 64.190 62.300 -0.145 0.000 1.035 425 V CB -0.768 30.976 31.823 -0.133 0.000 0.658 425 V HN 0.305 nan 8.190 nan 0.000 0.452 426 T N -0.201 114.282 114.554 -0.120 0.000 2.833 426 T HA -0.181 4.170 4.350 0.001 0.000 0.269 426 T C 1.567 176.216 174.700 -0.084 0.000 1.054 426 T CA 1.700 63.745 62.100 -0.091 0.000 1.135 426 T CB -0.348 68.466 68.868 -0.089 0.000 0.869 426 T HN 0.508 nan 8.240 nan 0.000 0.466 427 D N 1.075 121.413 120.400 -0.103 0.000 2.097 427 D HA 0.025 4.666 4.640 0.001 0.000 0.197 427 D C 2.066 178.311 176.300 -0.092 0.000 0.984 427 D CA 0.673 54.615 54.000 -0.095 0.000 0.826 427 D CB -0.456 40.275 40.800 -0.115 0.000 0.973 427 D HN 0.295 nan 8.370 nan 0.000 0.460 428 L N 0.266 121.425 121.223 -0.108 0.000 2.131 428 L HA -0.112 4.228 4.340 0.001 0.000 0.210 428 L C 2.484 179.311 176.870 -0.072 0.000 1.092 428 L CA 1.029 55.807 54.840 -0.102 0.000 0.759 428 L CB -0.144 41.844 42.059 -0.117 0.000 0.903 428 L HN -0.038 nan 8.230 nan 0.000 0.435 429 R N -0.857 119.606 120.500 -0.062 0.000 2.066 429 R HA -0.095 4.246 4.340 0.001 0.000 0.232 429 R C 2.387 178.670 176.300 -0.029 0.000 1.131 429 R CA 1.178 57.255 56.100 -0.038 0.000 0.955 429 R CB -0.235 30.043 30.300 -0.036 0.000 0.851 429 R HN 0.240 nan 8.270 nan 0.000 0.432 430 M N 0.474 120.051 119.600 -0.038 0.000 2.082 430 M HA -0.214 4.267 4.480 0.001 0.000 0.258 430 M C 2.408 178.695 176.300 -0.021 0.000 1.069 430 M CA 1.741 57.025 55.300 -0.028 0.000 1.102 430 M CB -0.749 31.829 32.600 -0.035 0.000 1.336 430 M HN 0.168 nan 8.290 nan 0.000 0.404 431 I N 0.064 120.613 120.570 -0.035 0.000 2.118 431 I HA -0.261 3.910 4.170 0.001 0.000 0.241 431 I C 2.666 178.781 176.117 -0.003 0.000 1.070 431 I CA 1.657 62.938 61.300 -0.033 0.000 1.327 431 I CB -1.102 36.855 38.000 -0.072 0.000 1.034 431 I HN 0.369 nan 8.210 nan 0.000 0.405 432 G N 0.395 109.190 108.800 -0.008 0.000 2.513 432 G HA2 -0.339 3.622 3.960 0.001 0.000 0.219 432 G HA3 -0.339 3.622 3.960 0.001 0.000 0.219 432 G C 1.796 176.728 174.900 0.053 0.000 1.160 432 G CA 1.105 46.224 45.100 0.032 0.000 0.767 432 G HN 0.541 nan 8.290 nan 0.000 0.571 433 A N -0.494 122.342 122.820 0.027 0.000 1.930 433 A HA -0.057 4.264 4.320 0.001 0.000 0.217 433 A C 2.596 180.191 177.584 0.019 0.000 1.175 433 A CA 1.819 53.869 52.037 0.021 0.000 0.627 433 A CB -1.118 17.887 19.000 0.008 0.000 0.815 433 A HN 0.571 nan 8.150 nan 0.000 0.443 434 C N -0.897 118.417 119.300 0.023 0.000 2.446 434 C HA -0.124 4.337 4.460 0.001 0.000 0.277 434 C C 2.626 177.642 174.990 0.043 0.000 1.275 434 C CA 1.419 60.452 59.018 0.025 0.000 1.727 434 C CB -1.374 26.379 27.740 0.022 0.000 2.010 434 C HN 0.753 nan 8.230 nan 0.000 0.486 435 H N 0.283 119.325 119.070 -0.048 0.000 2.387 435 H HA -0.073 4.484 4.556 0.001 0.000 0.299 435 H C 2.236 177.541 175.328 -0.038 0.000 1.090 435 H CA 1.659 57.662 56.048 -0.074 0.000 1.332 435 H CB -0.091 29.565 29.762 -0.177 0.000 1.386 435 H HN 0.550 nan 8.280 nan 0.000 0.516 436 A N 0.281 123.020 122.820 -0.136 0.000 1.877 436 A HA -0.177 4.144 4.320 0.001 0.000 0.216 436 A C 2.754 180.304 177.584 -0.056 0.000 1.186 436 A CA 1.766 53.740 52.037 -0.106 0.000 0.620 436 A CB -1.083 17.919 19.000 0.003 0.000 0.822 436 A HN 0.505 nan 8.150 nan 0.000 0.443 437 S N -0.643 115.036 115.700 -0.034 0.000 2.359 437 S HA -0.252 4.219 4.470 0.001 0.000 0.224 437 S C 2.213 176.789 174.600 -0.039 0.000 1.035 437 S CA 1.896 60.079 58.200 -0.027 0.000 1.018 437 S CB -0.383 62.809 63.200 -0.015 0.000 0.876 437 S HN 0.586 nan 8.310 nan 0.000 0.448 438 R N -0.170 120.311 120.500 -0.032 0.000 2.103 438 R HA -0.130 4.211 4.340 0.001 0.000 0.234 438 R C 2.072 178.359 176.300 -0.020 0.000 1.132 438 R CA 2.266 58.359 56.100 -0.012 0.000 0.925 438 R CB -1.069 29.250 30.300 0.031 0.000 0.842 438 R HN 0.513 nan 8.270 nan 0.000 0.430 439 F N 0.856 120.680 119.950 -0.210 0.000 2.161 439 F HA -0.149 4.379 4.527 0.001 0.000 0.300 439 F C 1.629 177.358 175.800 -0.119 0.000 1.089 439 F CA 1.542 59.431 58.000 -0.185 0.000 1.282 439 F CB -0.199 38.620 39.000 -0.301 0.000 1.010 439 F HN 0.064 nan 8.300 nan 0.000 0.485 440 L N -0.833 120.237 121.223 -0.255 0.000 2.141 440 L HA -0.149 4.192 4.340 0.001 0.000 0.209 440 L C 3.042 179.761 176.870 -0.252 0.000 1.094 440 L CA 1.354 56.014 54.840 -0.301 0.000 0.763 440 L CB -1.794 40.195 42.059 -0.118 0.000 0.908 440 L HN 0.466 nan 8.230 nan 0.000 0.437 441 H N -0.101 118.867 119.070 -0.170 0.000 2.457 441 H HA -0.073 4.484 4.556 0.001 0.000 0.294 441 H C 2.058 177.308 175.328 -0.131 0.000 1.064 441 H CA 1.699 57.678 56.048 -0.116 0.000 1.330 441 H CB -0.114 29.607 29.762 -0.068 0.000 1.395 441 H HN 0.467 nan 8.280 nan 0.000 0.541 442 M N -0.304 119.182 119.600 -0.190 0.000 2.331 442 M HA 0.169 4.649 4.480 0.001 0.000 0.266 442 M C 1.964 178.094 176.300 -0.284 0.000 1.055 442 M CA 0.826 56.034 55.300 -0.154 0.000 1.048 442 M CB 0.123 32.688 32.600 -0.058 0.000 1.460 442 M HN 0.351 nan 8.290 nan 0.000 0.519 443 K N 1.490 121.543 120.400 -0.578 0.000 2.097 443 K HA -0.146 4.175 4.320 0.001 0.000 0.214 443 K C 0.207 176.611 176.600 -0.327 0.000 1.052 443 K CA 2.132 57.926 56.287 -0.822 0.000 0.932 443 K CB 0.009 32.075 32.500 -0.723 0.000 0.716 443 K HN 0.418 nan 8.250 nan 0.000 0.455 444 V N 1.224 121.023 119.914 -0.192 0.000 2.711 444 V HA 0.114 4.235 4.120 0.001 0.000 0.335 444 V C 0.587 176.651 176.094 -0.051 0.000 1.235 444 V CA -0.316 61.937 62.300 -0.079 0.000 1.250 444 V CB 0.704 32.490 31.823 -0.061 0.000 1.469 444 V HN 0.394 nan 8.190 nan 0.000 0.646 445 E N -0.468 119.705 120.200 -0.044 0.000 2.413 445 E HA 0.071 4.422 4.350 0.001 0.000 0.203 445 E C 0.291 176.898 176.600 0.012 0.000 0.957 445 E CA 0.298 56.688 56.400 -0.017 0.000 0.950 445 E CB 1.059 30.744 29.700 -0.025 0.000 0.957 445 E HN 0.559 nan 8.360 nan 0.000 0.497 446 C N 1.903 121.231 119.300 0.047 0.000 2.470 446 C HA 0.617 5.078 4.460 0.001 0.000 0.341 446 C C -2.137 172.942 174.990 0.149 0.000 1.190 446 C CA -1.357 57.727 59.018 0.109 0.000 1.904 446 C CB 1.490 29.358 27.740 0.214 0.000 2.354 446 C HN 0.388 nan 8.230 nan 0.000 0.509 447 P HA 0.331 nan 4.420 nan 0.000 0.317 447 P C 0.353 177.824 177.300 0.286 0.000 1.307 447 P CA 0.208 63.403 63.100 0.158 0.000 0.749 447 P CB 0.346 32.104 31.700 0.096 0.000 1.377 448 T N -4.292 110.412 114.554 0.250 0.000 3.010 448 T HA 0.072 4.423 4.350 0.001 0.000 0.257 448 T C 0.890 175.737 174.700 0.245 0.000 1.020 448 T CA 0.051 62.360 62.100 0.348 0.000 0.938 448 T CB -0.758 68.284 68.868 0.290 0.000 1.049 448 T HN 0.291 nan 8.240 nan 0.000 0.522 449 E N 1.128 121.415 120.200 0.144 0.000 2.393 449 E HA -0.013 4.338 4.350 0.001 0.000 0.201 449 E C 1.653 178.278 176.600 0.040 0.000 1.025 449 E CA 0.738 57.187 56.400 0.082 0.000 0.856 449 E CB -0.229 29.503 29.700 0.053 0.000 0.771 449 E HN 0.502 nan 8.360 nan 0.000 0.526 450 L N -0.583 120.636 121.223 -0.006 0.000 2.388 450 L HA 0.167 4.508 4.340 0.001 0.000 0.209 450 L C 0.386 177.118 176.870 -0.229 0.000 1.061 450 L CA -0.083 54.649 54.840 -0.180 0.000 0.834 450 L CB 0.299 42.068 42.059 -0.484 0.000 1.029 450 L HN 0.028 nan 8.230 nan 0.000 0.473 451 F N 0.899 120.965 119.950 0.193 0.000 2.404 451 F HA 0.329 4.857 4.527 0.002 0.000 0.345 451 F C -1.948 173.926 175.800 0.124 0.000 1.110 451 F CA -2.619 55.459 58.000 0.130 0.000 1.130 451 F CB -0.060 39.074 39.000 0.224 0.000 1.129 451 F HN -0.251 nan 8.300 nan 0.000 0.500 452 P HA 0.029 nan 4.420 nan 0.000 0.265 452 P C -2.034 175.420 177.300 0.257 0.000 1.193 452 P CA -0.780 62.436 63.100 0.193 0.000 0.765 452 P CB 0.352 32.139 31.700 0.145 0.000 0.823 453 P HA -0.211 nan 4.420 nan 0.000 0.216 453 P C 1.354 178.729 177.300 0.125 0.000 1.154 453 P CA 1.012 64.201 63.100 0.148 0.000 0.865 453 P CB -0.121 31.637 31.700 0.097 0.000 0.789 454 L N -1.875 119.414 121.223 0.111 0.000 2.141 454 L HA -0.064 4.277 4.340 0.001 0.000 0.209 454 L C 2.161 179.054 176.870 0.039 0.000 1.094 454 L CA 1.492 56.365 54.840 0.054 0.000 0.763 454 L CB -1.382 40.705 42.059 0.047 0.000 0.908 454 L HN -0.130 nan 8.230 nan 0.000 0.437 455 F N -0.474 119.485 119.950 0.015 0.000 2.102 455 F HA -0.211 4.317 4.527 0.001 0.000 0.298 455 F C 2.018 177.776 175.800 -0.070 0.000 1.105 455 F CA 1.770 59.787 58.000 0.029 0.000 1.239 455 F CB -0.191 38.883 39.000 0.124 0.000 0.991 455 F HN 0.041 nan 8.300 nan 0.000 0.474 456 L N 0.041 121.340 121.223 0.126 0.000 2.056 456 L HA -0.188 4.153 4.340 0.001 0.000 0.207 456 L C 2.388 179.208 176.870 -0.083 0.000 1.078 456 L CA 1.589 56.451 54.840 0.037 0.000 0.749 456 L CB -0.877 41.310 42.059 0.212 0.000 0.901 456 L HN 0.157 nan 8.230 nan 0.000 0.433 457 E N -0.210 119.945 120.200 -0.074 0.000 2.118 457 E HA -0.198 4.152 4.350 0.001 0.000 0.195 457 E C 2.178 178.648 176.600 -0.218 0.000 0.992 457 E CA 1.530 57.869 56.400 -0.101 0.000 0.804 457 E CB -0.067 29.588 29.700 -0.075 0.000 0.741 457 E HN 0.329 nan 8.360 nan 0.000 0.458 458 V N 0.229 119.905 119.914 -0.396 0.000 2.231 458 V HA -0.177 3.943 4.120 0.001 0.000 0.240 458 V C 1.698 177.385 176.094 -0.679 0.000 1.039 458 V CA 1.562 63.466 62.300 -0.660 0.000 0.998 458 V CB -0.495 30.669 31.823 -1.099 0.000 0.639 458 V HN 0.188 nan 8.190 nan 0.000 0.451 459 F N 0.972 120.580 119.950 -0.570 0.000 2.693 459 F HA 0.199 4.726 4.527 0.001 0.000 0.303 459 F C 1.029 176.659 175.800 -0.284 0.000 1.143 459 F CA -0.150 57.494 58.000 -0.593 0.000 1.389 459 F CB 0.040 38.354 39.000 -1.144 0.000 1.060 459 F HN 0.332 nan 8.300 nan 0.000 0.535 460 E N -0.365 119.840 120.200 0.009 0.000 2.212 460 E HA 0.268 4.618 4.350 0.001 0.000 0.268 460 E C -1.055 175.590 176.600 0.074 0.000 0.902 460 E CA -0.894 55.630 56.400 0.206 0.000 0.779 460 E CB 1.427 31.304 29.700 0.296 0.000 1.172 460 E HN -0.046 nan 8.360 nan 0.000 0.409 461 D N 0.000 120.444 120.400 0.074 0.000 6.856 461 D HA 0.000 4.641 4.640 0.001 0.000 0.175 461 D CA 0.000 54.020 54.000 0.032 0.000 0.868 461 D CB 0.000 40.816 40.800 0.027 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683