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 1xdk_1_A DATA FIRST_RESID 231 DATA SEQUENCE ANEDMPVEKI LEAELAVEPX XXXXXXXXXX XXXXXPNDPV TNICQAADKQ DATA SEQUENCE LFTLVEWAKR IPHFSELPLD DQVILLRAGW NELLIASFSH RSIAVKDGIL DATA SEQUENCE LATGLHVHRN SAHSAGVGAI FDRVLTELVS KMRDMQMDKT ELGCLRAIVL DATA SEQUENCE FNPDSKGLSN PAEVEALREK VYASLEAYCK HKYPEQPGRF AKLLLRLPAL DATA SEQUENCE RSIGLKCLEH LFFFKLIGDT PIDTFLMEML EAP 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 231 A HA 0.000 nan 4.320 nan 0.000 0.244 231 A C 0.000 177.615 177.584 0.052 0.000 1.274 231 A CA 0.000 52.057 52.037 0.034 0.000 0.836 231 A CB 0.000 19.011 19.000 0.019 0.000 0.831 232 N N 0.889 119.626 118.700 0.061 0.000 2.573 232 N HA -0.036 4.704 4.740 0.000 0.000 0.187 232 N C 1.277 176.840 175.510 0.088 0.000 1.107 232 N CA 1.610 54.714 53.050 0.090 0.000 0.918 232 N CB -0.063 38.489 38.487 0.109 0.000 0.966 232 N HN 0.676 nan 8.380 nan 0.000 0.448 233 E N -0.633 119.609 120.200 0.069 0.000 2.033 233 E HA -0.126 4.224 4.350 0.000 0.000 0.189 233 E C 0.707 177.355 176.600 0.079 0.000 0.979 233 E CA 0.932 57.371 56.400 0.065 0.000 0.802 233 E CB -0.036 29.694 29.700 0.049 0.000 0.763 233 E HN 0.373 nan 8.360 nan 0.000 0.449 234 D N -0.375 120.073 120.400 0.080 0.000 2.333 234 D HA -0.037 4.604 4.640 0.000 0.000 0.208 234 D C -0.006 176.388 176.300 0.156 0.000 0.984 234 D CA 0.257 54.326 54.000 0.114 0.000 0.873 234 D CB 0.361 41.198 40.800 0.063 0.000 0.935 234 D HN -0.034 nan 8.370 nan 0.000 0.521 235 M N 1.307 120.982 119.600 0.125 0.000 2.325 235 M HA 0.349 4.829 4.480 0.000 0.000 0.305 235 M C -2.657 173.712 176.300 0.116 0.000 1.047 235 M CA -3.083 52.300 55.300 0.138 0.000 0.981 235 M CB 1.567 34.247 32.600 0.134 0.000 1.307 235 M HN -0.324 nan 8.290 nan 0.000 0.418 236 P HA 0.048 nan 4.420 nan 0.000 0.268 236 P C 1.192 178.555 177.300 0.105 0.000 1.282 236 P CA -0.176 62.980 63.100 0.094 0.000 0.880 236 P CB -0.110 31.628 31.700 0.064 0.000 0.971 237 V N 3.100 123.107 119.914 0.155 0.000 2.223 237 V HA -0.363 3.757 4.120 0.000 0.000 0.246 237 V C 1.646 177.827 176.094 0.145 0.000 1.045 237 V CA 1.894 64.299 62.300 0.175 0.000 1.004 237 V CB -2.013 30.057 31.823 0.411 0.000 0.641 237 V HN 0.312 nan 8.190 nan 0.000 0.457 238 E N 0.301 120.622 120.200 0.202 0.000 2.413 238 E HA -0.218 4.133 4.350 0.000 0.000 0.206 238 E C 1.955 178.603 176.600 0.080 0.000 1.047 238 E CA 1.422 57.911 56.400 0.148 0.000 0.859 238 E CB -0.398 29.380 29.700 0.130 0.000 0.771 238 E HN 0.578 nan 8.360 nan 0.000 0.527 239 K N -0.086 120.348 120.400 0.057 0.000 2.393 239 K HA 0.125 4.446 4.320 0.000 0.000 0.193 239 K C 1.433 178.023 176.600 -0.016 0.000 1.026 239 K CA 0.172 56.470 56.287 0.018 0.000 1.064 239 K CB 0.336 32.841 32.500 0.008 0.000 0.833 239 K HN 0.240 nan 8.250 nan 0.000 0.521 240 I N 0.195 120.758 120.570 -0.012 0.000 2.494 240 I HA -0.166 4.004 4.170 0.000 0.000 0.250 240 I C 2.188 178.296 176.117 -0.015 0.000 1.112 240 I CA 0.401 61.663 61.300 -0.064 0.000 1.438 240 I CB -0.084 37.890 38.000 -0.043 0.000 1.111 240 I HN 0.009 nan 8.210 nan 0.000 0.431 241 L N 0.897 122.139 121.223 0.032 0.000 2.051 241 L HA -0.272 4.068 4.340 0.000 0.000 0.214 241 L C 2.507 179.412 176.870 0.059 0.000 1.076 241 L CA 1.599 56.477 54.840 0.063 0.000 0.758 241 L CB -0.388 41.719 42.059 0.080 0.000 0.890 241 L HN 0.338 nan 8.230 nan 0.000 0.433 242 E N -0.521 119.699 120.200 0.033 0.000 2.515 242 E HA -0.163 4.187 4.350 0.000 0.000 0.201 242 E C 1.403 178.012 176.600 0.015 0.000 1.071 242 E CA 0.759 57.175 56.400 0.026 0.000 0.880 242 E CB 0.274 29.982 29.700 0.013 0.000 0.828 242 E HN 0.545 nan 8.360 nan 0.000 0.540 243 A N -0.215 122.606 122.820 0.003 0.000 2.074 243 A HA 0.079 4.399 4.320 0.000 0.000 0.200 243 A C 1.817 179.533 177.584 0.219 0.000 1.335 243 A CA 0.140 52.163 52.037 -0.025 0.000 0.922 243 A CB 0.127 18.923 19.000 -0.340 0.000 0.972 243 A HN 0.091 nan 8.150 nan 0.000 0.475 244 E N 0.226 120.571 120.200 0.242 0.000 2.007 244 E HA -0.114 4.236 4.350 0.000 0.000 0.194 244 E C 1.860 178.578 176.600 0.197 0.000 0.999 244 E CA 1.169 57.758 56.400 0.316 0.000 0.811 244 E CB -0.181 29.638 29.700 0.198 0.000 0.762 244 E HN 0.313 nan 8.360 nan 0.000 0.450 245 L N 0.323 121.626 121.223 0.132 0.000 2.046 245 L HA -0.052 4.288 4.340 0.000 0.000 0.208 245 L C 2.168 179.092 176.870 0.090 0.000 1.077 245 L CA 1.762 56.660 54.840 0.097 0.000 0.747 245 L CB -1.539 40.567 42.059 0.078 0.000 0.896 245 L HN 0.209 nan 8.230 nan 0.000 0.432 246 A N -1.484 121.390 122.820 0.089 0.000 2.292 246 A HA 0.026 4.346 4.320 0.000 0.000 0.209 246 A C 1.889 179.530 177.584 0.095 0.000 1.209 246 A CA 1.120 53.203 52.037 0.076 0.000 0.746 246 A CB -0.274 18.761 19.000 0.058 0.000 0.764 246 A HN 0.308 nan 8.150 nan 0.000 0.492 247 V N -1.332 118.652 119.914 0.117 0.000 3.309 247 V HA 0.119 4.239 4.120 0.000 0.000 0.268 247 V C 0.433 176.578 176.094 0.086 0.000 1.631 247 V CA 0.282 62.652 62.300 0.116 0.000 1.018 247 V CB 0.447 32.374 31.823 0.172 0.000 0.841 247 V HN 0.607 nan 8.190 nan 0.000 0.418 248 E N 3.732 123.982 120.200 0.082 0.000 2.103 248 E HA 0.298 4.648 4.350 0.000 0.000 0.254 248 E C -2.128 174.505 176.600 0.054 0.000 0.940 248 E CA -1.462 54.975 56.400 0.063 0.000 0.771 248 E CB 1.382 31.122 29.700 0.067 0.000 1.153 248 E HN 0.342 nan 8.360 nan 0.000 0.428 267 N N -0.326 118.354 118.700 -0.033 0.000 2.179 267 N HA -0.095 4.646 4.740 0.000 0.000 0.201 267 N C 0.237 175.719 175.510 -0.047 0.000 1.479 267 N CA 2.474 55.502 53.050 -0.036 0.000 3.393 267 N CB -1.734 nan 38.487 nan 0.000 0.810 267 N HN 1.468 nan 8.380 nan 0.000 0.431 268 D N 0.160 120.524 120.400 -0.060 0.000 2.498 268 D HA 0.663 5.303 4.640 0.000 0.000 0.247 268 D C -2.035 174.204 176.300 -0.101 0.000 1.070 268 D CA -1.697 52.253 54.000 -0.082 0.000 0.842 268 D CB 2.196 42.940 40.800 -0.093 0.000 1.361 268 D HN 0.213 nan 8.370 nan 0.000 0.484 269 P HA -0.155 nan 4.420 nan 0.000 0.214 269 P C 1.474 178.685 177.300 -0.148 0.000 1.163 269 P CA 0.671 63.691 63.100 -0.133 0.000 0.883 269 P CB 0.266 31.870 31.700 -0.161 0.000 0.788 270 V N -0.037 119.755 119.914 -0.204 0.000 2.233 270 V HA -0.293 3.827 4.120 0.000 0.000 0.247 270 V C 2.640 178.620 176.094 -0.190 0.000 1.050 270 V CA 2.822 64.963 62.300 -0.264 0.000 1.010 270 V CB -2.092 29.389 31.823 -0.570 0.000 0.637 270 V HN 0.312 nan 8.190 nan 0.000 0.444 271 T N -1.357 113.095 114.554 -0.171 0.000 2.977 271 T HA -0.187 4.164 4.350 0.000 0.000 0.271 271 T C 1.617 176.273 174.700 -0.073 0.000 1.105 271 T CA 1.741 63.777 62.100 -0.107 0.000 1.116 271 T CB -0.469 68.348 68.868 -0.085 0.000 0.878 271 T HN 0.448 nan 8.240 nan 0.000 0.509 272 N N 0.961 119.614 118.700 -0.078 0.000 2.250 272 N HA 0.199 4.939 4.740 0.000 0.000 0.181 272 N C 1.864 177.336 175.510 -0.063 0.000 1.017 272 N CA 0.902 53.916 53.050 -0.060 0.000 0.866 272 N CB -0.257 38.194 38.487 -0.061 0.000 0.985 272 N HN 0.448 nan 8.380 nan 0.000 0.429 273 I N 0.431 120.954 120.570 -0.079 0.000 2.202 273 I HA -0.240 3.930 4.170 0.000 0.000 0.242 273 I C 1.737 177.835 176.117 -0.032 0.000 1.091 273 I CA 0.788 62.042 61.300 -0.078 0.000 1.368 273 I CB -0.123 37.831 38.000 -0.076 0.000 1.058 273 I HN 0.107 nan 8.210 nan 0.000 0.410 274 C N 0.273 119.559 119.300 -0.024 0.000 2.430 274 C HA -0.124 4.336 4.460 0.000 0.000 0.288 274 C C 2.644 177.628 174.990 -0.009 0.000 1.448 274 C CA 0.763 59.782 59.018 0.001 0.000 1.784 274 C CB -1.311 26.428 27.740 -0.001 0.000 1.776 274 C HN 0.537 nan 8.230 nan 0.000 0.547 275 Q N 0.101 119.893 119.800 -0.013 0.000 2.226 275 Q HA 0.094 4.434 4.340 0.000 0.000 0.199 275 Q C 2.524 178.530 176.000 0.009 0.000 0.945 275 Q CA 1.068 56.872 55.803 0.002 0.000 0.861 275 Q CB -0.260 28.479 28.738 0.001 0.000 0.953 275 Q HN 0.630 nan 8.270 nan 0.000 0.490 276 A N 1.178 123.995 122.820 -0.005 0.000 2.019 276 A HA -0.120 4.200 4.320 0.000 0.000 0.219 276 A C 2.103 179.696 177.584 0.014 0.000 1.164 276 A CA 1.507 53.545 52.037 0.001 0.000 0.644 276 A CB -0.601 18.381 19.000 -0.032 0.000 0.805 276 A HN 0.385 nan 8.150 nan 0.000 0.449 277 A N 0.099 122.923 122.820 0.006 0.000 1.824 277 A HA -0.211 4.109 4.320 0.000 0.000 0.215 277 A C 1.939 179.465 177.584 -0.097 0.000 1.209 277 A CA 1.696 53.731 52.037 -0.005 0.000 0.614 277 A CB -0.921 18.090 19.000 0.019 0.000 0.852 277 A HN 0.460 nan 8.150 nan 0.000 0.447 278 D N -0.324 120.003 120.400 -0.121 0.000 2.280 278 D HA -0.216 4.424 4.640 0.000 0.000 0.206 278 D C 1.783 178.097 176.300 0.023 0.000 0.988 278 D CA 1.694 55.606 54.000 -0.148 0.000 0.886 278 D CB -0.087 40.690 40.800 -0.038 0.000 0.914 278 D HN 0.607 nan 8.370 nan 0.000 0.473 279 K N -0.304 120.151 120.400 0.092 0.000 2.005 279 K HA -0.111 4.209 4.320 0.000 0.000 0.206 279 K C 2.076 178.789 176.600 0.188 0.000 1.044 279 K CA 0.698 57.115 56.287 0.216 0.000 0.942 279 K CB 0.052 32.628 32.500 0.127 0.000 0.727 279 K HN -0.120 nan 8.250 nan 0.000 0.439 280 Q N 1.104 120.942 119.800 0.064 0.000 2.297 280 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 280 Q C 2.061 178.035 176.000 -0.043 0.000 0.981 280 Q CA 0.961 56.781 55.803 0.028 0.000 0.876 280 Q CB -0.287 28.458 28.738 0.012 0.000 0.921 280 Q HN 0.415 nan 8.270 nan 0.000 0.446 281 L N -0.786 120.305 121.223 -0.221 0.000 1.943 281 L HA -0.227 4.114 4.340 0.000 0.000 0.215 281 L C 2.018 178.843 176.870 -0.075 0.000 1.074 281 L CA 1.397 55.914 54.840 -0.539 0.000 0.759 281 L CB -0.643 40.514 42.059 -1.504 0.000 0.888 281 L HN 0.133 nan 8.230 nan 0.000 0.433 282 F N 0.258 120.466 119.950 0.429 0.000 2.041 282 F HA -0.383 4.144 4.527 0.000 0.000 0.296 282 F C 2.848 178.769 175.800 0.202 0.000 1.147 282 F CA 2.193 60.432 58.000 0.399 0.000 1.214 282 F CB -1.622 37.503 39.000 0.210 0.000 0.947 282 F HN 0.158 nan 8.300 nan 0.000 0.511 283 T N -0.247 114.513 114.554 0.344 0.000 3.118 283 T HA -0.142 4.208 4.350 0.000 0.000 0.269 283 T C 1.632 176.429 174.700 0.162 0.000 1.166 283 T CA 0.915 63.142 62.100 0.211 0.000 1.073 283 T CB -0.561 68.400 68.868 0.155 0.000 0.884 283 T HN 0.187 nan 8.240 nan 0.000 0.550 284 L N 0.337 121.641 121.223 0.134 0.000 2.185 284 L HA 0.323 4.663 4.340 0.000 0.000 0.198 284 L C 2.510 179.492 176.870 0.187 0.000 1.079 284 L CA 1.083 55.974 54.840 0.085 0.000 0.780 284 L CB -0.647 41.389 42.059 -0.038 0.000 0.955 284 L HN 0.118 nan 8.230 nan 0.000 0.462 285 V N 0.430 120.452 119.914 0.181 0.000 2.764 285 V HA -0.287 3.833 4.120 0.000 0.000 0.261 285 V C 2.427 178.623 176.094 0.169 0.000 1.108 285 V CA 1.821 64.232 62.300 0.184 0.000 1.129 285 V CB -0.877 31.098 31.823 0.252 0.000 0.701 285 V HN 0.564 nan 8.190 nan 0.000 0.495 286 E N -0.199 120.116 120.200 0.193 0.000 2.023 286 E HA -0.223 4.127 4.350 0.000 0.000 0.195 286 E C 1.872 178.570 176.600 0.164 0.000 0.964 286 E CA 1.290 57.789 56.400 0.166 0.000 0.845 286 E CB -0.643 29.158 29.700 0.169 0.000 0.813 286 E HN 0.494 nan 8.360 nan 0.000 0.476 287 W N 1.253 122.540 121.300 -0.022 0.000 2.264 287 W HA -0.371 4.289 4.660 0.000 0.000 0.293 287 W C 1.739 178.185 176.519 -0.122 0.000 1.225 287 W CA 2.817 60.127 57.345 -0.058 0.000 1.220 287 W CB -0.340 29.081 29.460 -0.064 0.000 1.134 287 W HN 0.255 nan 8.180 nan 0.000 0.544 288 A N 0.374 123.166 122.820 -0.046 0.000 1.843 288 A HA -0.161 4.159 4.320 0.000 0.000 0.213 288 A C 2.020 179.383 177.584 -0.370 0.000 1.202 288 A CA 1.596 53.278 52.037 -0.592 0.000 0.607 288 A CB -1.094 17.498 19.000 -0.680 0.000 0.847 288 A HN 0.306 nan 8.150 nan 0.000 0.445 289 K N -0.285 120.095 120.400 -0.033 0.000 2.442 289 K HA -0.125 4.195 4.320 0.000 0.000 0.200 289 K C 1.074 177.723 176.600 0.082 0.000 1.045 289 K CA 1.113 57.520 56.287 0.200 0.000 0.937 289 K CB -0.085 32.514 32.500 0.165 0.000 0.757 289 K HN 0.453 nan 8.250 nan 0.000 0.474 290 R N -0.119 120.347 120.500 -0.057 0.000 2.509 290 R HA 0.218 4.559 4.340 0.000 0.000 0.300 290 R C -0.220 175.958 176.300 -0.203 0.000 0.985 290 R CA -0.359 55.683 56.100 -0.097 0.000 1.092 290 R CB 0.733 30.978 30.300 -0.091 0.000 1.237 290 R HN 0.006 nan 8.270 nan 0.000 0.546 291 I N 2.770 123.194 120.570 -0.244 0.000 2.365 291 I HA 0.215 4.386 4.170 0.000 0.000 0.291 291 I C -2.083 174.014 176.117 -0.034 0.000 1.004 291 I CA -3.085 58.035 61.300 -0.301 0.000 1.311 291 I CB 1.464 39.080 38.000 -0.639 0.000 1.401 291 I HN -0.242 nan 8.210 nan 0.000 0.491 292 P HA -0.093 nan 4.420 nan 0.000 0.191 292 P C -0.101 177.256 177.300 0.095 0.000 0.942 292 P CA 1.171 64.246 63.100 -0.041 0.000 1.312 292 P CB -0.295 31.426 31.700 0.035 0.000 1.452 293 H N -1.654 117.495 119.070 0.132 0.000 4.330 293 H HA -0.191 4.365 4.556 0.000 0.000 0.115 293 H C 1.125 176.526 175.328 0.123 0.000 0.631 293 H CA 0.981 57.087 56.048 0.097 0.000 1.171 293 H CB -2.075 27.708 29.762 0.036 0.000 0.522 293 H HN 0.381 nan 8.280 nan 0.000 0.685 294 F N 2.663 122.782 119.950 0.282 0.000 2.147 294 F HA -0.250 4.277 4.527 0.000 0.000 0.301 294 F C 2.240 178.126 175.800 0.143 0.000 1.084 294 F CA 2.314 60.478 58.000 0.273 0.000 1.268 294 F CB -0.181 38.873 39.000 0.089 0.000 1.009 294 F HN 0.138 nan 8.300 nan 0.000 0.486 295 S N 0.291 115.995 115.700 0.007 0.000 2.351 295 S HA -0.265 4.205 4.470 0.000 0.000 0.220 295 S C 1.749 176.279 174.600 -0.117 0.000 1.035 295 S CA 1.702 59.880 58.200 -0.037 0.000 1.031 295 S CB -0.576 62.654 63.200 0.049 0.000 0.928 295 S HN 0.543 nan 8.310 nan 0.000 0.433 296 E N 1.211 121.383 120.200 -0.047 0.000 2.033 296 E HA -0.109 4.241 4.350 0.000 0.000 0.199 296 E C 0.349 176.895 176.600 -0.090 0.000 1.011 296 E CA 0.550 56.931 56.400 -0.031 0.000 0.815 296 E CB -0.642 29.086 29.700 0.046 0.000 0.755 296 E HN 0.385 nan 8.360 nan 0.000 0.451 297 L N 2.027 123.169 121.223 -0.136 0.000 2.654 297 L HA -0.129 4.212 4.340 0.000 0.000 0.309 297 L C -1.938 174.844 176.870 -0.147 0.000 1.267 297 L CA -0.926 53.821 54.840 -0.156 0.000 0.866 297 L CB -0.648 41.278 42.059 -0.221 0.000 1.108 297 L HN 0.001 nan 8.230 nan 0.000 0.516 298 P HA -0.125 nan 4.420 nan 0.000 0.273 298 P C 0.307 177.572 177.300 -0.058 0.000 1.248 298 P CA -0.289 62.777 63.100 -0.056 0.000 0.817 298 P CB 0.419 32.101 31.700 -0.030 0.000 0.995 299 L N 1.209 122.419 121.223 -0.021 0.000 1.984 299 L HA -0.037 4.303 4.340 0.000 0.000 0.207 299 L C 1.386 178.272 176.870 0.026 0.000 1.111 299 L CA 1.839 56.680 54.840 0.002 0.000 0.770 299 L CB -1.790 40.278 42.059 0.015 0.000 0.900 299 L HN 0.192 nan 8.230 nan 0.000 0.441 300 D N 0.021 120.441 120.400 0.033 0.000 2.347 300 D HA -0.215 4.425 4.640 0.000 0.000 0.208 300 D C 1.563 177.900 176.300 0.060 0.000 0.994 300 D CA 1.394 55.424 54.000 0.049 0.000 0.924 300 D CB -0.293 40.531 40.800 0.039 0.000 0.892 300 D HN 0.476 nan 8.370 nan 0.000 0.471 301 D N -0.297 120.129 120.400 0.043 0.000 2.162 301 D HA -0.074 4.566 4.640 0.000 0.000 0.205 301 D C 2.212 178.572 176.300 0.101 0.000 0.964 301 D CA 0.642 54.675 54.000 0.054 0.000 0.847 301 D CB -0.073 40.734 40.800 0.013 0.000 0.988 301 D HN 0.388 nan 8.370 nan 0.000 0.480 302 Q N 0.331 120.177 119.800 0.076 0.000 2.172 302 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 302 Q C 2.009 178.210 176.000 0.336 0.000 0.964 302 Q CA 0.882 56.835 55.803 0.250 0.000 0.855 302 Q CB -0.321 28.479 28.738 0.102 0.000 0.918 302 Q HN 0.135 nan 8.270 nan 0.000 0.444 303 V N 1.363 121.401 119.914 0.206 0.000 2.490 303 V HA -0.213 3.907 4.120 0.000 0.000 0.250 303 V C 2.178 178.380 176.094 0.179 0.000 1.061 303 V CA 1.321 63.730 62.300 0.183 0.000 1.064 303 V CB -0.385 31.515 31.823 0.128 0.000 0.670 303 V HN 0.311 nan 8.190 nan 0.000 0.461 304 I N -1.106 119.565 120.570 0.169 0.000 2.272 304 I HA -0.142 4.028 4.170 0.000 0.000 0.235 304 I C 2.305 178.535 176.117 0.188 0.000 1.071 304 I CA 1.086 62.479 61.300 0.156 0.000 1.374 304 I CB -0.259 37.814 38.000 0.122 0.000 1.121 304 I HN 0.175 nan 8.210 nan 0.000 0.420 305 L N 0.566 121.925 121.223 0.227 0.000 2.151 305 L HA -0.328 4.012 4.340 0.000 0.000 0.219 305 L C 2.457 179.459 176.870 0.219 0.000 1.083 305 L CA 1.675 56.671 54.840 0.259 0.000 0.782 305 L CB -0.421 41.888 42.059 0.416 0.000 0.891 305 L HN 0.360 nan 8.230 nan 0.000 0.439 306 L N -1.428 119.934 121.223 0.231 0.000 2.084 306 L HA -0.118 4.222 4.340 0.000 0.000 0.202 306 L C 2.617 179.619 176.870 0.220 0.000 1.074 306 L CA 0.800 55.747 54.840 0.179 0.000 0.757 306 L CB -0.361 41.795 42.059 0.161 0.000 0.918 306 L HN 0.132 nan 8.230 nan 0.000 0.444 307 R N 0.075 120.711 120.500 0.226 0.000 2.200 307 R HA -0.157 4.183 4.340 0.000 0.000 0.234 307 R C 2.219 178.690 176.300 0.285 0.000 1.127 307 R CA 1.082 57.359 56.100 0.295 0.000 0.989 307 R CB -0.378 30.052 30.300 0.217 0.000 0.869 307 R HN 0.377 nan 8.270 nan 0.000 0.459 308 A N 0.359 123.284 122.820 0.176 0.000 1.840 308 A HA 0.008 4.328 4.320 0.000 0.000 0.214 308 A C 1.873 179.461 177.584 0.006 0.000 1.198 308 A CA 1.433 53.525 52.037 0.092 0.000 0.608 308 A CB -0.399 18.656 19.000 0.091 0.000 0.839 308 A HN 0.394 nan 8.150 nan 0.000 0.443 309 G N -0.944 107.866 108.800 0.016 0.000 4.098 309 G HA2 0.270 4.230 3.960 0.000 0.000 0.300 309 G HA3 0.270 4.230 3.960 0.000 0.000 0.300 309 G C 0.908 175.761 174.900 -0.079 0.000 1.187 309 G CA 0.253 45.304 45.100 -0.081 0.000 0.964 309 G HN 0.716 nan 8.290 nan 0.000 0.559 310 W N 1.460 122.701 121.300 -0.098 0.000 2.381 310 W HA -0.184 4.476 4.660 0.000 0.000 0.301 310 W C 1.476 177.892 176.519 -0.172 0.000 1.205 310 W CA 1.062 58.316 57.345 -0.153 0.000 1.285 310 W CB -0.722 28.634 29.460 -0.173 0.000 1.133 310 W HN 0.312 nan 8.180 nan 0.000 0.521 311 N N 1.681 119.876 118.700 -0.842 0.000 2.106 311 N HA -0.248 4.492 4.740 0.000 0.000 0.188 311 N C 1.426 176.687 175.510 -0.415 0.000 1.029 311 N CA 2.019 54.556 53.050 -0.855 0.000 0.848 311 N CB -1.190 36.407 38.487 -1.483 0.000 1.007 311 N HN 0.431 nan 8.380 nan 0.000 0.423 312 E N 0.821 120.789 120.200 -0.388 0.000 2.153 312 E HA -0.046 4.304 4.350 0.000 0.000 0.194 312 E C 2.268 178.700 176.600 -0.281 0.000 0.988 312 E CA 0.588 56.810 56.400 -0.296 0.000 0.811 312 E CB -0.154 29.403 29.700 -0.239 0.000 0.746 312 E HN 0.320 nan 8.360 nan 0.000 0.466 313 L N 0.734 121.806 121.223 -0.252 0.000 1.994 313 L HA -0.204 4.136 4.340 0.000 0.000 0.208 313 L C 2.505 179.180 176.870 -0.325 0.000 1.071 313 L CA 1.064 55.723 54.840 -0.301 0.000 0.745 313 L CB -0.372 41.506 42.059 -0.301 0.000 0.892 313 L HN 0.154 nan 8.230 nan 0.000 0.431 314 L N -0.536 120.560 121.223 -0.212 0.000 2.017 314 L HA -0.254 4.086 4.340 0.000 0.000 0.208 314 L C 2.512 179.192 176.870 -0.317 0.000 1.073 314 L CA 1.447 56.198 54.840 -0.149 0.000 0.745 314 L CB -0.498 41.603 42.059 0.070 0.000 0.894 314 L HN 0.237 nan 8.230 nan 0.000 0.432 315 I N 0.050 120.349 120.570 -0.452 0.000 2.163 315 I HA -0.307 3.863 4.170 0.000 0.000 0.243 315 I C 2.841 178.404 176.117 -0.923 0.000 1.085 315 I CA 1.257 61.968 61.300 -0.982 0.000 1.347 315 I CB -0.516 37.114 38.000 -0.618 0.000 1.044 315 I HN 0.213 nan 8.210 nan 0.000 0.408 316 A N -0.099 122.406 122.820 -0.524 0.000 1.940 316 A HA -0.216 4.104 4.320 0.000 0.000 0.219 316 A C 2.461 179.844 177.584 -0.335 0.000 1.176 316 A CA 2.266 54.070 52.037 -0.388 0.000 0.631 316 A CB -0.727 18.090 19.000 -0.306 0.000 0.814 316 A HN 0.386 nan 8.150 nan 0.000 0.446 317 S N -0.385 115.113 115.700 -0.336 0.000 2.361 317 S HA -0.126 4.344 4.470 0.000 0.000 0.214 317 S C 1.680 176.232 174.600 -0.079 0.000 1.034 317 S CA 1.661 59.746 58.200 -0.192 0.000 1.025 317 S CB -0.704 62.379 63.200 -0.195 0.000 0.996 317 S HN 0.911 nan 8.310 nan 0.000 0.422 318 F N 2.530 122.434 119.950 -0.076 0.000 2.225 318 F HA -0.102 4.425 4.527 0.000 0.000 0.302 318 F C 1.967 177.726 175.800 -0.069 0.000 1.068 318 F CA 1.143 59.103 58.000 -0.066 0.000 1.327 318 F CB -1.410 37.554 39.000 -0.061 0.000 1.043 318 F HN 0.066 nan 8.300 nan 0.000 0.506 319 S N -0.368 115.252 115.700 -0.133 0.000 2.368 319 S HA -0.201 4.269 4.470 0.000 0.000 0.224 319 S C 1.782 176.389 174.600 0.013 0.000 1.029 319 S CA 1.289 59.461 58.200 -0.046 0.000 0.988 319 S CB -0.747 62.311 63.200 -0.236 0.000 0.838 319 S HN 0.649 nan 8.310 nan 0.000 0.462 320 H N 2.075 121.087 119.070 -0.097 0.000 2.293 320 H HA 0.089 4.645 4.556 0.000 0.000 0.300 320 H C 2.211 177.526 175.328 -0.022 0.000 1.082 320 H CA 1.822 57.831 56.048 -0.065 0.000 1.308 320 H CB -0.283 29.431 29.762 -0.080 0.000 1.375 320 H HN 0.118 nan 8.280 nan 0.000 0.495 321 R N 0.021 120.501 120.500 -0.032 0.000 2.276 321 R HA -0.093 4.247 4.340 0.000 0.000 0.243 321 R C 0.736 176.989 176.300 -0.078 0.000 1.161 321 R CA 1.459 57.521 56.100 -0.063 0.000 1.007 321 R CB -0.104 30.206 30.300 0.017 0.000 0.867 321 R HN 0.301 nan 8.270 nan 0.000 0.472 322 S N 0.207 115.877 115.700 -0.049 0.000 2.575 322 S HA 0.126 4.596 4.470 0.000 0.000 0.237 322 S C 1.375 175.946 174.600 -0.049 0.000 0.975 322 S CA -0.503 57.677 58.200 -0.034 0.000 0.960 322 S CB 0.260 63.472 63.200 0.020 0.000 0.822 322 S HN 0.174 nan 8.310 nan 0.000 0.472 323 I N 2.169 122.676 120.570 -0.104 0.000 2.194 323 I HA -0.221 3.949 4.170 0.000 0.000 0.246 323 I C 2.690 178.783 176.117 -0.041 0.000 1.093 323 I CA 1.412 62.662 61.300 -0.084 0.000 1.355 323 I CB -1.985 35.932 38.000 -0.138 0.000 1.046 323 I HN 0.306 nan 8.210 nan 0.000 0.413 324 A N 1.378 124.174 122.820 -0.041 0.000 1.841 324 A HA -0.143 4.177 4.320 0.000 0.000 0.216 324 A C 1.661 179.259 177.584 0.023 0.000 1.199 324 A CA 1.425 53.458 52.037 -0.006 0.000 0.621 324 A CB -1.238 17.760 19.000 -0.004 0.000 0.835 324 A HN 0.258 nan 8.150 nan 0.000 0.445 325 V N 0.501 120.437 119.914 0.036 0.000 2.953 325 V HA -0.028 4.092 4.120 0.000 0.000 0.304 325 V C 1.280 177.416 176.094 0.069 0.000 1.138 325 V CA 1.320 63.669 62.300 0.081 0.000 1.266 325 V CB 0.568 32.450 31.823 0.098 0.000 0.923 325 V HN 0.699 nan 8.190 nan 0.000 0.505 326 K N 3.039 123.493 120.400 0.091 0.000 1.992 326 K HA 0.037 4.357 4.320 0.000 0.000 0.210 326 K C 0.698 177.337 176.600 0.064 0.000 1.036 326 K CA 1.513 57.845 56.287 0.075 0.000 0.946 326 K CB 0.051 32.602 32.500 0.085 0.000 0.742 326 K HN 0.892 nan 8.250 nan 0.000 0.442 327 D N 0.489 120.935 120.400 0.075 0.000 3.018 327 D HA 0.274 4.915 4.640 0.000 0.000 0.331 327 D C -0.503 175.750 176.300 -0.079 0.000 1.334 327 D CA 0.055 54.037 54.000 -0.030 0.000 0.900 327 D CB 1.074 41.810 40.800 -0.107 0.000 1.059 327 D HN 0.488 nan 8.370 nan 0.000 0.498 328 G N 0.156 109.006 108.800 0.083 0.000 2.320 328 G HA2 0.340 4.300 3.960 0.000 0.000 0.296 328 G HA3 0.340 4.300 3.960 0.000 0.000 0.296 328 G C -1.027 173.972 174.900 0.164 0.000 1.306 328 G CA -0.820 44.427 45.100 0.245 0.000 0.836 328 G HN 0.145 nan 8.290 nan 0.000 0.517 329 I N -2.088 118.606 120.570 0.206 0.000 2.947 329 I HA 0.931 5.101 4.170 0.000 0.000 0.314 329 I C -0.879 175.221 176.117 -0.029 0.000 1.028 329 I CA -1.330 59.994 61.300 0.040 0.000 1.077 329 I CB 2.040 39.987 38.000 -0.087 0.000 1.274 329 I HN 0.562 nan 8.210 nan 0.000 0.485 330 L N 4.046 125.206 121.223 -0.105 0.000 2.372 330 L HA 0.555 4.895 4.340 0.000 0.000 0.273 330 L C -0.824 175.948 176.870 -0.164 0.000 0.989 330 L CA -0.357 54.347 54.840 -0.226 0.000 0.841 330 L CB 1.244 43.112 42.059 -0.318 0.000 1.225 330 L HN 0.626 nan 8.230 nan 0.000 0.414 331 L N 3.885 125.011 121.223 -0.162 0.000 2.475 331 L HA 0.447 4.787 4.340 0.000 0.000 0.253 331 L C 1.630 178.462 176.870 -0.064 0.000 1.198 331 L CA -0.047 54.722 54.840 -0.119 0.000 0.814 331 L CB 0.354 42.345 42.059 -0.113 0.000 1.134 331 L HN 0.806 nan 8.230 nan 0.000 0.478 332 A N -0.110 122.695 122.820 -0.025 0.000 2.168 332 A HA -0.077 4.243 4.320 0.000 0.000 0.215 332 A C 1.745 179.329 177.584 0.001 0.000 1.152 332 A CA 1.360 53.398 52.037 0.002 0.000 0.716 332 A CB -0.860 18.155 19.000 0.025 0.000 0.794 332 A HN 0.889 nan 8.150 nan 0.000 0.465 333 T N -4.591 109.958 114.554 -0.009 0.000 3.144 333 T HA 0.414 4.764 4.350 0.000 0.000 0.249 333 T C 1.409 176.109 174.700 0.001 0.000 1.089 333 T CA 0.958 63.058 62.100 0.001 0.000 0.989 333 T CB 0.088 68.956 68.868 -0.001 0.000 0.992 333 T HN 1.485 nan 8.240 nan 0.000 0.540 334 G N 1.361 110.154 108.800 -0.013 0.000 2.253 334 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 334 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 334 G C 0.008 174.923 174.900 0.025 0.000 0.998 334 G CA 0.057 45.157 45.100 -0.001 0.000 0.621 334 G HN 0.615 nan 8.290 nan 0.000 0.524 335 L N 1.557 122.794 121.223 0.023 0.000 2.380 335 L HA 0.491 4.831 4.340 0.000 0.000 0.273 335 L C 0.704 177.609 176.870 0.058 0.000 1.138 335 L CA -0.853 54.037 54.840 0.084 0.000 0.832 335 L CB 0.532 42.610 42.059 0.032 0.000 1.124 335 L HN 0.174 nan 8.230 nan 0.000 0.454 336 H N 1.634 120.702 119.070 -0.003 0.000 2.502 336 H HA 0.434 4.990 4.556 0.000 0.000 0.327 336 H C -0.564 174.771 175.328 0.012 0.000 1.099 336 H CA -0.473 55.584 56.048 0.015 0.000 1.323 336 H CB 1.457 31.238 29.762 0.032 0.000 1.450 336 H HN 0.170 nan 8.280 nan 0.000 0.502 337 V N 3.310 123.299 119.914 0.125 0.000 2.409 337 V HA 0.116 4.236 4.120 0.000 0.000 0.290 337 V C -0.221 175.921 176.094 0.080 0.000 1.017 337 V CA -0.712 61.617 62.300 0.049 0.000 0.841 337 V CB 0.789 32.599 31.823 -0.021 0.000 1.003 337 V HN 0.819 nan 8.190 nan 0.000 0.426 338 H N 4.352 123.391 119.070 -0.053 0.000 2.547 338 H HA 0.326 4.882 4.556 0.000 0.000 0.362 338 H C 1.550 176.741 175.328 -0.227 0.000 1.181 338 H CA -0.121 55.906 56.048 -0.035 0.000 1.376 338 H CB 1.086 30.835 29.762 -0.023 0.000 1.488 338 H HN 0.633 nan 8.280 nan 0.000 0.583 339 R N 1.990 122.174 120.500 -0.527 0.000 2.096 339 R HA -0.151 4.189 4.340 0.000 0.000 0.235 339 R C 1.072 177.341 176.300 -0.051 0.000 1.127 339 R CA 1.764 57.691 56.100 -0.288 0.000 0.968 339 R CB -0.414 29.914 30.300 0.048 0.000 0.861 339 R HN 0.493 nan 8.270 nan 0.000 0.440 340 N N 0.995 119.806 118.700 0.186 0.000 2.192 340 N HA -0.174 4.567 4.740 0.000 0.000 0.188 340 N C 1.749 177.297 175.510 0.063 0.000 1.013 340 N CA 1.734 54.898 53.050 0.191 0.000 0.863 340 N CB -0.227 38.420 38.487 0.267 0.000 0.990 340 N HN 0.308 nan 8.380 nan 0.000 0.430 341 S N -0.260 115.432 115.700 -0.014 0.000 2.355 341 S HA 0.035 4.505 4.470 0.000 0.000 0.222 341 S C 1.955 176.434 174.600 -0.200 0.000 1.031 341 S CA 1.052 59.188 58.200 -0.108 0.000 0.993 341 S CB -0.375 62.745 63.200 -0.134 0.000 0.859 341 S HN 0.380 nan 8.310 nan 0.000 0.453 342 A N 2.020 124.591 122.820 -0.415 0.000 1.851 342 A HA -0.176 4.144 4.320 0.000 0.000 0.216 342 A C 2.047 179.485 177.584 -0.244 0.000 1.195 342 A CA 1.812 53.549 52.037 -0.501 0.000 0.622 342 A CB -1.510 16.871 19.000 -1.031 0.000 0.831 342 A HN 0.755 nan 8.150 nan 0.000 0.444 343 H N -0.654 118.319 119.070 -0.161 0.000 2.353 343 H HA -0.120 4.436 4.556 0.000 0.000 0.298 343 H C 2.593 177.887 175.328 -0.056 0.000 1.103 343 H CA 1.707 57.713 56.048 -0.071 0.000 1.293 343 H CB -0.299 29.438 29.762 -0.041 0.000 1.372 343 H HN 0.492 nan 8.280 nan 0.000 0.501 344 S N -0.025 115.706 115.700 0.053 0.000 2.400 344 S HA -0.108 4.362 4.470 0.000 0.000 0.232 344 S C 2.107 176.704 174.600 -0.006 0.000 1.025 344 S CA 0.844 59.054 58.200 0.016 0.000 0.993 344 S CB -0.138 63.056 63.200 -0.010 0.000 0.808 344 S HN 0.537 nan 8.310 nan 0.000 0.478 345 A N -0.198 122.598 122.820 -0.040 0.000 2.259 345 A HA 0.477 4.798 4.320 0.000 0.000 0.208 345 A C 1.555 179.139 177.584 0.001 0.000 1.201 345 A CA 0.832 52.846 52.037 -0.037 0.000 0.824 345 A CB -0.885 18.060 19.000 -0.091 0.000 0.838 345 A HN 0.934 nan 8.150 nan 0.000 0.485 346 G N -1.243 107.547 108.800 -0.016 0.000 2.166 346 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 346 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 346 G C 0.752 175.608 174.900 -0.074 0.000 0.986 346 G CA 0.982 46.070 45.100 -0.020 0.000 0.683 346 G HN 1.574 nan 8.290 nan 0.000 0.527 347 V N -2.315 117.524 119.914 -0.126 0.000 3.214 347 V HA 0.647 4.767 4.120 0.000 0.000 0.330 347 V C 2.147 178.106 176.094 -0.224 0.000 1.403 347 V CA 0.993 63.173 62.300 -0.200 0.000 1.143 347 V CB -0.063 31.669 31.823 -0.152 0.000 1.098 347 V HN 0.699 nan 8.190 nan 0.000 0.463 348 G N 1.453 110.015 108.800 -0.397 0.000 2.505 348 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 348 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 348 G C 1.574 176.154 174.900 -0.534 0.000 1.145 348 G CA 1.496 46.018 45.100 -0.963 0.000 0.761 348 G HN 0.840 nan 8.290 nan 0.000 0.571 349 A N 0.297 122.968 122.820 -0.247 0.000 1.897 349 A HA 0.114 4.435 4.320 0.000 0.000 0.215 349 A C 2.348 179.920 177.584 -0.021 0.000 1.181 349 A CA 1.550 53.550 52.037 -0.061 0.000 0.620 349 A CB -0.348 18.648 19.000 -0.006 0.000 0.821 349 A HN 0.402 nan 8.150 nan 0.000 0.443 350 I N -1.477 119.078 120.570 -0.025 0.000 2.202 350 I HA -0.159 4.011 4.170 0.000 0.000 0.242 350 I C 2.056 178.163 176.117 -0.017 0.000 1.091 350 I CA 1.136 62.434 61.300 -0.004 0.000 1.368 350 I CB -0.639 37.361 38.000 0.001 0.000 1.058 350 I HN 0.369 nan 8.210 nan 0.000 0.410 351 F N 1.294 121.172 119.950 -0.119 0.000 2.192 351 F HA -0.288 4.239 4.527 0.000 0.000 0.301 351 F C 2.208 177.974 175.800 -0.055 0.000 1.079 351 F CA 2.135 60.081 58.000 -0.090 0.000 1.303 351 F CB -0.351 38.562 39.000 -0.146 0.000 1.024 351 F HN 0.193 nan 8.300 nan 0.000 0.494 352 D N -0.521 119.903 120.400 0.041 0.000 2.194 352 D HA -0.075 4.565 4.640 0.000 0.000 0.204 352 D C 2.355 178.624 176.300 -0.052 0.000 0.964 352 D CA 0.618 54.636 54.000 0.031 0.000 0.846 352 D CB -0.109 40.761 40.800 0.117 0.000 0.962 352 D HN 0.316 nan 8.370 nan 0.000 0.490 353 R N 0.247 120.712 120.500 -0.059 0.000 2.115 353 R HA -0.062 4.278 4.340 0.000 0.000 0.230 353 R C 2.351 178.589 176.300 -0.103 0.000 1.111 353 R CA 0.446 56.508 56.100 -0.063 0.000 0.976 353 R CB -0.044 30.228 30.300 -0.046 0.000 0.870 353 R HN 0.010 nan 8.270 nan 0.000 0.445 354 V N 0.772 120.589 119.914 -0.160 0.000 2.295 354 V HA -0.232 3.889 4.120 0.000 0.000 0.246 354 V C 2.018 177.998 176.094 -0.189 0.000 1.049 354 V CA 1.422 63.608 62.300 -0.191 0.000 1.024 354 V CB -0.310 31.360 31.823 -0.254 0.000 0.648 354 V HN 0.213 nan 8.190 nan 0.000 0.447 355 L N 0.462 121.546 121.223 -0.233 0.000 2.046 355 L HA -0.136 4.204 4.340 0.000 0.000 0.208 355 L C 2.740 179.559 176.870 -0.085 0.000 1.077 355 L CA 2.784 57.529 54.840 -0.158 0.000 0.747 355 L CB -1.177 40.803 42.059 -0.133 0.000 0.896 355 L HN 0.666 nan 8.230 nan 0.000 0.432 356 T N -4.706 109.807 114.554 -0.069 0.000 2.901 356 T HA -0.045 4.305 4.350 0.000 0.000 0.252 356 T C 1.692 176.362 174.700 -0.050 0.000 1.035 356 T CA 0.644 62.717 62.100 -0.044 0.000 1.142 356 T CB -0.322 68.530 68.868 -0.027 0.000 0.869 356 T HN 0.253 nan 8.240 nan 0.000 0.442 357 E N 0.583 120.746 120.200 -0.061 0.000 2.358 357 E HA 0.237 4.587 4.350 0.000 0.000 0.195 357 E C 1.587 178.142 176.600 -0.076 0.000 1.010 357 E CA 0.385 56.747 56.400 -0.063 0.000 0.856 357 E CB 0.033 29.695 29.700 -0.065 0.000 0.795 357 E HN 0.515 nan 8.360 nan 0.000 0.504 358 L N -1.373 119.797 121.223 -0.088 0.000 3.260 358 L HA 0.066 4.407 4.340 0.000 0.000 0.171 358 L C 2.041 178.868 176.870 -0.072 0.000 1.315 358 L CA -0.017 54.764 54.840 -0.097 0.000 0.886 358 L CB -0.607 41.368 42.059 -0.140 0.000 1.431 358 L HN -0.101 nan 8.230 nan 0.000 0.583 359 V N -0.028 119.841 119.914 -0.074 0.000 2.233 359 V HA -0.372 3.748 4.120 0.000 0.000 0.252 359 V C 2.694 178.768 176.094 -0.034 0.000 1.063 359 V CA 2.481 64.754 62.300 -0.046 0.000 1.032 359 V CB -0.839 30.957 31.823 -0.046 0.000 0.645 359 V HN 0.527 nan 8.190 nan 0.000 0.446 360 S N -0.999 114.679 115.700 -0.037 0.000 2.353 360 S HA -0.232 4.238 4.470 0.000 0.000 0.222 360 S C 2.135 176.721 174.600 -0.022 0.000 1.035 360 S CA 1.621 59.806 58.200 -0.025 0.000 1.025 360 S CB -0.246 62.940 63.200 -0.024 0.000 0.902 360 S HN 0.506 nan 8.310 nan 0.000 0.440 361 K N 0.967 121.349 120.400 -0.031 0.000 1.987 361 K HA -0.112 4.208 4.320 0.000 0.000 0.216 361 K C 2.195 178.783 176.600 -0.021 0.000 1.051 361 K CA 1.766 58.034 56.287 -0.031 0.000 0.942 361 K CB -0.984 31.490 32.500 -0.044 0.000 0.722 361 K HN 0.476 nan 8.250 nan 0.000 0.444 362 M N 0.268 119.859 119.600 -0.014 0.000 2.108 362 M HA -0.260 4.220 4.480 0.000 0.000 0.257 362 M C 2.414 178.732 176.300 0.031 0.000 1.071 362 M CA 1.952 57.266 55.300 0.024 0.000 1.093 362 M CB -0.401 32.249 32.600 0.083 0.000 1.345 362 M HN 0.177 nan 8.290 nan 0.000 0.403 363 R N 0.810 121.316 120.500 0.010 0.000 2.061 363 R HA -0.147 4.193 4.340 0.000 0.000 0.230 363 R C 1.041 177.346 176.300 0.008 0.000 1.140 363 R CA 2.074 58.177 56.100 0.005 0.000 0.940 363 R CB -0.349 29.948 30.300 -0.006 0.000 0.839 363 R HN 0.213 nan 8.270 nan 0.000 0.429 364 D N 0.470 120.870 120.400 0.000 0.000 2.417 364 D HA -0.128 4.513 4.640 0.000 0.000 0.240 364 D C 1.064 177.362 176.300 -0.003 0.000 1.062 364 D CA 1.170 55.170 54.000 0.000 0.000 0.959 364 D CB 0.130 40.927 40.800 -0.005 0.000 0.877 364 D HN 0.600 nan 8.370 nan 0.000 0.528 365 M N -2.768 116.829 119.600 -0.004 0.000 2.313 365 M HA 0.207 4.687 4.480 0.000 0.000 0.400 365 M C -0.613 175.675 176.300 -0.020 0.000 0.989 365 M CA -0.284 55.003 55.300 -0.022 0.000 0.977 365 M CB 0.669 33.241 32.600 -0.046 0.000 1.808 365 M HN -0.329 nan 8.290 nan 0.000 0.613 366 Q N 1.728 121.541 119.800 0.023 0.000 2.457 366 Q HA -0.126 4.214 4.340 0.000 0.000 0.283 366 Q C 0.020 176.064 176.000 0.073 0.000 1.234 366 Q CA 1.458 57.300 55.803 0.065 0.000 0.877 366 Q CB -1.745 27.053 28.738 0.100 0.000 1.250 366 Q HN 0.865 nan 8.270 nan 0.000 0.481 367 M N 1.629 121.265 119.600 0.060 0.000 2.338 367 M HA -0.005 4.475 4.480 0.000 0.000 0.360 367 M C 0.405 176.797 176.300 0.153 0.000 1.547 367 M CA 0.430 55.755 55.300 0.042 0.000 1.001 367 M CB 0.330 32.936 32.600 0.010 0.000 2.008 367 M HN 0.308 nan 8.290 nan 0.000 0.464 368 D N 4.258 124.733 120.400 0.126 0.000 2.411 368 D HA 0.137 4.777 4.640 0.000 0.000 0.251 368 D C 0.259 176.592 176.300 0.054 0.000 1.201 368 D CA -0.348 53.761 54.000 0.183 0.000 0.996 368 D CB 0.703 41.673 40.800 0.283 0.000 1.101 368 D HN 0.611 nan 8.370 nan 0.000 0.504 369 K N -1.572 118.901 120.400 0.121 0.000 2.515 369 K HA -0.034 4.287 4.320 0.000 0.000 0.196 369 K C 1.609 178.194 176.600 -0.024 0.000 1.038 369 K CA 1.362 57.681 56.287 0.053 0.000 0.967 369 K CB -0.121 32.459 32.500 0.134 0.000 0.780 369 K HN 0.646 nan 8.250 nan 0.000 0.483 370 T N -2.805 111.725 114.554 -0.040 0.000 2.904 370 T HA 0.031 4.381 4.350 0.000 0.000 0.243 370 T C 1.522 176.065 174.700 -0.261 0.000 1.024 370 T CA 0.279 62.286 62.100 -0.156 0.000 1.158 370 T CB -0.232 68.483 68.868 -0.255 0.000 0.867 370 T HN 0.129 nan 8.240 nan 0.000 0.429 371 E N 1.359 121.398 120.200 -0.268 0.000 2.048 371 E HA -0.176 4.174 4.350 0.000 0.000 0.202 371 E C 2.116 178.600 176.600 -0.194 0.000 1.021 371 E CA 1.517 57.787 56.400 -0.216 0.000 0.825 371 E CB -0.502 29.121 29.700 -0.127 0.000 0.756 371 E HN 0.296 nan 8.360 nan 0.000 0.454 372 L N 0.969 122.044 121.223 -0.247 0.000 1.991 372 L HA -0.212 4.128 4.340 0.000 0.000 0.221 372 L C 2.337 179.110 176.870 -0.161 0.000 1.079 372 L CA 2.544 57.207 54.840 -0.295 0.000 0.778 372 L CB -0.961 40.780 42.059 -0.529 0.000 0.893 372 L HN 0.193 nan 8.230 nan 0.000 0.437 373 G N -1.619 107.128 108.800 -0.089 0.000 2.442 373 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 373 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 373 G C 1.518 176.443 174.900 0.041 0.000 1.141 373 G CA 1.067 46.200 45.100 0.055 0.000 0.763 373 G HN 0.596 nan 8.290 nan 0.000 0.554 374 C N 0.276 119.544 119.300 -0.053 0.000 2.455 374 C HA 0.043 4.503 4.460 0.000 0.000 0.281 374 C C 2.829 177.782 174.990 -0.061 0.000 1.237 374 C CA 0.576 59.562 59.018 -0.054 0.000 1.726 374 C CB -1.280 26.416 27.740 -0.073 0.000 2.068 374 C HN 0.433 nan 8.230 nan 0.000 0.466 375 L N 0.588 121.756 121.223 -0.091 0.000 2.034 375 L HA -0.284 4.056 4.340 0.000 0.000 0.217 375 L C 2.907 179.718 176.870 -0.097 0.000 1.077 375 L CA 1.895 56.667 54.840 -0.113 0.000 0.769 375 L CB -0.729 41.248 42.059 -0.137 0.000 0.890 375 L HN 0.454 nan 8.230 nan 0.000 0.435 376 R N -0.534 119.925 120.500 -0.067 0.000 2.148 376 R HA -0.068 4.272 4.340 0.000 0.000 0.227 376 R C 2.373 178.720 176.300 0.078 0.000 1.103 376 R CA 0.987 57.062 56.100 -0.042 0.000 0.983 376 R CB -0.392 29.846 30.300 -0.103 0.000 0.874 376 R HN 0.380 nan 8.270 nan 0.000 0.451 377 A N 1.864 124.716 122.820 0.052 0.000 1.858 377 A HA -0.138 4.182 4.320 0.000 0.000 0.216 377 A C 2.174 179.654 177.584 -0.174 0.000 1.190 377 A CA 1.133 53.092 52.037 -0.129 0.000 0.617 377 A CB -0.498 18.446 19.000 -0.093 0.000 0.827 377 A HN 0.134 nan 8.150 nan 0.000 0.443 378 I N -0.148 120.374 120.570 -0.081 0.000 2.091 378 I HA -0.279 3.891 4.170 0.000 0.000 0.239 378 I C 2.382 178.485 176.117 -0.023 0.000 1.061 378 I CA 1.679 62.930 61.300 -0.080 0.000 1.317 378 I CB -0.597 37.268 38.000 -0.225 0.000 1.031 378 I HN 0.170 nan 8.210 nan 0.000 0.401 379 V N 0.779 120.661 119.914 -0.053 0.000 2.380 379 V HA -0.290 3.830 4.120 0.000 0.000 0.251 379 V C 2.402 178.489 176.094 -0.011 0.000 1.063 379 V CA 1.794 64.069 62.300 -0.041 0.000 1.055 379 V CB -0.717 31.055 31.823 -0.086 0.000 0.657 379 V HN 0.381 nan 8.190 nan 0.000 0.455 380 L N -0.200 120.997 121.223 -0.044 0.000 2.017 380 L HA -0.031 4.309 4.340 0.000 0.000 0.208 380 L C 1.287 178.185 176.870 0.046 0.000 1.073 380 L CA 1.654 56.456 54.840 -0.064 0.000 0.745 380 L CB -0.648 41.280 42.059 -0.219 0.000 0.894 380 L HN 0.303 nan 8.230 nan 0.000 0.432 381 F N 0.882 120.896 119.950 0.106 0.000 2.661 381 F HA 0.144 4.671 4.527 0.000 0.000 0.356 381 F C 0.435 176.280 175.800 0.076 0.000 1.244 381 F CA -0.591 57.471 58.000 0.103 0.000 1.290 381 F CB -0.645 38.401 39.000 0.076 0.000 1.677 381 F HN 0.183 nan 8.300 nan 0.000 0.649 382 N N 3.925 122.773 118.700 0.245 0.000 2.546 382 N HA 0.204 4.944 4.740 0.000 0.000 0.238 382 N C -1.439 174.154 175.510 0.139 0.000 0.984 382 N CA -2.390 50.755 53.050 0.159 0.000 0.935 382 N CB 1.055 39.605 38.487 0.105 0.000 1.122 382 N HN -0.009 nan 8.380 nan 0.000 0.510 383 P HA -0.127 nan 4.420 nan 0.000 0.218 383 P C -0.134 177.206 177.300 0.068 0.000 1.148 383 P CA 1.177 64.329 63.100 0.086 0.000 0.822 383 P CB 0.413 32.157 31.700 0.074 0.000 0.784 384 D N -0.235 120.204 120.400 0.065 0.000 2.363 384 D HA 0.000 4.641 4.640 0.000 0.000 0.226 384 D C 0.415 176.745 176.300 0.049 0.000 1.020 384 D CA 0.458 54.488 54.000 0.049 0.000 0.892 384 D CB -0.347 40.477 40.800 0.040 0.000 0.900 384 D HN 0.141 nan 8.370 nan 0.000 0.531 385 S N 1.386 117.124 115.700 0.063 0.000 2.544 385 S HA -0.029 4.441 4.470 0.000 0.000 0.290 385 S C 0.549 175.182 174.600 0.056 0.000 1.276 385 S CA -0.188 58.051 58.200 0.065 0.000 1.075 385 S CB 1.010 64.263 63.200 0.087 0.000 0.849 385 S HN 0.215 nan 8.310 nan 0.000 0.494 386 K N 2.120 122.549 120.400 0.048 0.000 2.440 386 K HA 0.272 4.592 4.320 0.000 0.000 0.270 386 K C 1.470 178.097 176.600 0.045 0.000 0.980 386 K CA 0.829 57.140 56.287 0.040 0.000 0.953 386 K CB -0.294 32.226 32.500 0.034 0.000 0.925 386 K HN 0.706 nan 8.250 nan 0.000 0.497 387 G N 1.923 110.745 108.800 0.038 0.000 2.377 387 G HA2 -0.328 3.632 3.960 0.000 0.000 0.250 387 G HA3 -0.328 3.632 3.960 0.000 0.000 0.250 387 G C 0.008 174.932 174.900 0.040 0.000 1.039 387 G CA 0.305 45.428 45.100 0.038 0.000 0.625 387 G HN 0.644 nan 8.290 nan 0.000 0.526 388 L N 1.998 123.250 121.223 0.048 0.000 2.720 388 L HA 0.351 4.692 4.340 0.000 0.000 0.289 388 L C 0.947 177.837 176.870 0.032 0.000 1.232 388 L CA 1.244 56.113 54.840 0.049 0.000 0.915 388 L CB 0.605 42.697 42.059 0.056 0.000 1.184 388 L HN 0.298 nan 8.230 nan 0.000 0.491 389 S N 6.741 122.457 115.700 0.026 0.000 2.399 389 S HA 0.285 4.755 4.470 0.000 0.000 0.301 389 S C 0.028 174.632 174.600 0.006 0.000 1.093 389 S CA -0.429 57.780 58.200 0.014 0.000 1.077 389 S CB -0.487 62.719 63.200 0.011 0.000 0.980 389 S HN 0.836 nan 8.310 nan 0.000 0.494 390 N N 4.541 123.244 118.700 0.005 0.000 2.483 390 N HA -0.073 4.667 4.740 0.000 0.000 0.280 390 N C -2.739 172.771 175.510 -0.000 0.000 1.315 390 N CA 0.047 53.095 53.050 -0.003 0.000 0.637 390 N CB -0.114 38.366 38.487 -0.012 0.000 0.893 390 N HN 0.374 nan 8.380 nan 0.000 0.535 391 P HA 0.066 nan 4.420 nan 0.000 0.224 391 P C 1.305 178.606 177.300 0.003 0.000 1.157 391 P CA 1.372 64.482 63.100 0.016 0.000 0.799 391 P CB 0.105 31.818 31.700 0.022 0.000 0.809 392 A N 0.567 123.383 122.820 -0.007 0.000 1.896 392 A HA -0.316 4.004 4.320 0.000 0.000 0.220 392 A C 2.363 179.925 177.584 -0.037 0.000 1.206 392 A CA 2.400 54.427 52.037 -0.017 0.000 0.647 392 A CB -1.469 17.518 19.000 -0.020 0.000 0.828 392 A HN 0.138 nan 8.150 nan 0.000 0.455 393 E N -0.179 119.991 120.200 -0.049 0.000 2.038 393 E HA -0.130 4.220 4.350 0.000 0.000 0.195 393 E C 1.901 178.424 176.600 -0.129 0.000 1.000 393 E CA 1.727 58.075 56.400 -0.087 0.000 0.803 393 E CB -0.556 29.095 29.700 -0.082 0.000 0.750 393 E HN 0.298 nan 8.360 nan 0.000 0.448 394 V N 1.113 120.976 119.914 -0.085 0.000 2.332 394 V HA -0.271 3.849 4.120 0.000 0.000 0.248 394 V C 2.492 178.527 176.094 -0.100 0.000 1.055 394 V CA 2.312 64.558 62.300 -0.090 0.000 1.038 394 V CB -0.734 31.123 31.823 0.056 0.000 0.651 394 V HN 0.387 nan 8.190 nan 0.000 0.450 395 E N 0.277 120.461 120.200 -0.027 0.000 2.085 395 E HA -0.256 4.095 4.350 0.000 0.000 0.194 395 E C 2.257 178.847 176.600 -0.017 0.000 0.994 395 E CA 1.387 57.796 56.400 0.014 0.000 0.801 395 E CB -0.215 29.498 29.700 0.022 0.000 0.743 395 E HN 0.584 nan 8.360 nan 0.000 0.453 396 A N 1.237 124.011 122.820 -0.077 0.000 1.851 396 A HA -0.217 4.103 4.320 0.000 0.000 0.216 396 A C 2.211 179.711 177.584 -0.140 0.000 1.195 396 A CA 1.596 53.576 52.037 -0.095 0.000 0.622 396 A CB -0.974 17.949 19.000 -0.129 0.000 0.831 396 A HN 0.303 nan 8.150 nan 0.000 0.444 397 L N -0.997 120.041 121.223 -0.308 0.000 1.963 397 L HA -0.299 4.041 4.340 0.000 0.000 0.220 397 L C 2.839 179.538 176.870 -0.285 0.000 1.076 397 L CA 2.308 56.824 54.840 -0.539 0.000 0.772 397 L CB -0.580 40.682 42.059 -1.329 0.000 0.892 397 L HN 0.526 nan 8.230 nan 0.000 0.435 398 R N 0.094 120.496 120.500 -0.162 0.000 2.112 398 R HA -0.224 4.116 4.340 0.000 0.000 0.242 398 R C 2.178 178.576 176.300 0.164 0.000 1.137 398 R CA 2.108 58.283 56.100 0.125 0.000 0.944 398 R CB -0.296 30.121 30.300 0.195 0.000 0.857 398 R HN 0.450 nan 8.270 nan 0.000 0.435 399 E N 0.417 120.787 120.200 0.283 0.000 2.118 399 E HA -0.238 4.112 4.350 0.000 0.000 0.195 399 E C 1.949 178.739 176.600 0.316 0.000 0.992 399 E CA 1.189 57.859 56.400 0.449 0.000 0.804 399 E CB -0.151 29.666 29.700 0.194 0.000 0.741 399 E HN 0.344 nan 8.360 nan 0.000 0.458 400 K N 0.742 121.228 120.400 0.143 0.000 2.283 400 K HA -0.076 4.244 4.320 0.000 0.000 0.202 400 K C 1.976 178.651 176.600 0.126 0.000 1.048 400 K CA 0.389 56.734 56.287 0.097 0.000 0.948 400 K CB 0.208 32.721 32.500 0.022 0.000 0.742 400 K HN -0.073 nan 8.250 nan 0.000 0.458 401 V N -0.105 119.888 119.914 0.131 0.000 2.535 401 V HA -0.175 3.945 4.120 0.000 0.000 0.246 401 V C 1.424 177.590 176.094 0.120 0.000 1.045 401 V CA 1.300 63.657 62.300 0.095 0.000 1.058 401 V CB -0.479 31.371 31.823 0.045 0.000 0.689 401 V HN 0.258 nan 8.190 nan 0.000 0.461 402 Y N 0.837 121.253 120.300 0.194 0.000 2.352 402 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 402 Y C 2.481 178.436 175.900 0.093 0.000 1.136 402 Y CA 1.015 59.309 58.100 0.323 0.000 1.227 402 Y CB -0.827 37.855 38.460 0.370 0.000 0.991 402 Y HN 0.192 nan 8.280 nan 0.000 0.545 403 A N 0.045 123.001 122.820 0.226 0.000 1.841 403 A HA -0.226 4.095 4.320 0.000 0.000 0.216 403 A C 2.415 180.012 177.584 0.021 0.000 1.199 403 A CA 2.413 54.499 52.037 0.082 0.000 0.621 403 A CB -1.194 17.858 19.000 0.087 0.000 0.835 403 A HN 0.401 nan 8.150 nan 0.000 0.445 404 S N -0.182 115.559 115.700 0.068 0.000 2.348 404 S HA -0.146 4.324 4.470 0.000 0.000 0.221 404 S C 1.880 176.530 174.600 0.084 0.000 1.033 404 S CA 1.337 59.586 58.200 0.081 0.000 1.010 404 S CB -0.687 62.584 63.200 0.118 0.000 0.891 404 S HN 0.489 nan 8.310 nan 0.000 0.442 405 L N 2.230 123.507 121.223 0.092 0.000 2.051 405 L HA -0.163 4.177 4.340 0.000 0.000 0.214 405 L C 2.201 179.078 176.870 0.011 0.000 1.076 405 L CA 2.048 56.959 54.840 0.117 0.000 0.758 405 L CB -1.052 41.149 42.059 0.236 0.000 0.890 405 L HN 0.420 nan 8.230 nan 0.000 0.433 406 E N -1.040 118.944 120.200 -0.361 0.000 2.072 406 E HA -0.141 4.209 4.350 0.000 0.000 0.190 406 E C 2.120 178.545 176.600 -0.291 0.000 0.982 406 E CA 1.003 56.958 56.400 -0.743 0.000 0.803 406 E CB -0.144 28.821 29.700 -1.224 0.000 0.755 406 E HN 0.602 nan 8.360 nan 0.000 0.453 407 A N 0.631 123.335 122.820 -0.194 0.000 1.851 407 A HA -0.242 4.078 4.320 0.000 0.000 0.216 407 A C 2.093 179.505 177.584 -0.287 0.000 1.195 407 A CA 1.708 53.641 52.037 -0.173 0.000 0.622 407 A CB -1.305 17.641 19.000 -0.090 0.000 0.831 407 A HN 0.596 nan 8.150 nan 0.000 0.444 408 Y N 0.215 120.352 120.300 -0.271 0.000 2.069 408 Y HA -0.394 4.156 4.550 0.000 0.000 0.278 408 Y C 2.674 178.461 175.900 -0.188 0.000 1.175 408 Y CA 2.095 60.044 58.100 -0.253 0.000 1.134 408 Y CB -0.635 37.806 38.460 -0.032 0.000 0.965 408 Y HN 0.405 nan 8.280 nan 0.000 0.498 409 C N 0.503 119.962 119.300 0.264 0.000 2.422 409 C HA -0.148 4.313 4.460 0.000 0.000 0.279 409 C C 2.586 177.659 174.990 0.139 0.000 1.305 409 C CA 1.205 60.415 59.018 0.320 0.000 1.757 409 C CB -1.013 26.870 27.740 0.238 0.000 1.962 409 C HN 0.553 nan 8.230 nan 0.000 0.499 410 K N 0.643 121.010 120.400 -0.056 0.000 1.978 410 K HA -0.176 4.144 4.320 0.000 0.000 0.214 410 K C 1.535 178.101 176.600 -0.056 0.000 1.049 410 K CA 2.081 58.322 56.287 -0.078 0.000 0.939 410 K CB -0.404 32.019 32.500 -0.129 0.000 0.721 410 K HN 0.766 nan 8.250 nan 0.000 0.441 411 H N -0.633 118.418 119.070 -0.031 0.000 2.524 411 H HA 0.226 4.782 4.556 0.000 0.000 0.280 411 H C 1.122 176.375 175.328 -0.125 0.000 1.018 411 H CA 0.214 56.219 56.048 -0.070 0.000 1.165 411 H CB 0.199 29.907 29.762 -0.090 0.000 1.411 411 H HN 0.092 nan 8.280 nan 0.000 0.569 412 K N -0.342 120.075 120.400 0.028 0.000 2.435 412 K HA 0.116 4.436 4.320 0.000 0.000 0.199 412 K C -0.536 175.848 176.600 -0.361 0.000 1.153 412 K CA 0.045 56.237 56.287 -0.157 0.000 0.974 412 K CB 0.679 32.995 32.500 -0.307 0.000 0.997 412 K HN 0.299 nan 8.250 nan 0.000 0.547 413 Y N -0.780 119.554 120.300 0.057 0.000 2.750 413 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 413 Y C -2.259 173.669 175.900 0.046 0.000 1.098 413 Y CA -1.574 56.562 58.100 0.059 0.000 1.120 413 Y CB 0.983 39.489 38.460 0.077 0.000 1.210 413 Y HN 0.050 nan 8.280 nan 0.000 0.601 414 P HA -0.292 nan 4.420 nan 0.000 0.225 414 P C 0.880 178.232 177.300 0.087 0.000 1.154 414 P CA 2.079 65.233 63.100 0.090 0.000 0.885 414 P CB 0.248 31.983 31.700 0.059 0.000 0.785 415 E N -1.219 119.036 120.200 0.091 0.000 2.472 415 E HA -0.111 4.239 4.350 0.000 0.000 0.200 415 E C 0.491 177.139 176.600 0.080 0.000 1.046 415 E CA 0.443 56.889 56.400 0.075 0.000 0.871 415 E CB -0.246 29.496 29.700 0.070 0.000 0.806 415 E HN 0.520 nan 8.360 nan 0.000 0.533 416 Q N 0.406 120.269 119.800 0.105 0.000 2.425 416 Q HA 0.129 4.469 4.340 0.000 0.000 0.254 416 Q C -1.988 174.060 176.000 0.081 0.000 1.032 416 Q CA -1.727 54.129 55.803 0.088 0.000 0.798 416 Q CB 1.464 30.258 28.738 0.093 0.000 1.210 416 Q HN 0.030 nan 8.270 nan 0.000 0.491 417 P HA -0.111 nan 4.420 nan 0.000 0.213 417 P C 1.079 178.425 177.300 0.076 0.000 1.170 417 P CA 0.877 64.014 63.100 0.061 0.000 0.889 417 P CB 0.203 31.931 31.700 0.046 0.000 0.782 418 G N -0.696 108.142 108.800 0.063 0.000 3.061 418 G HA2 -0.114 3.846 3.960 0.000 0.000 0.208 418 G HA3 -0.114 3.846 3.960 0.000 0.000 0.208 418 G C 1.512 176.453 174.900 0.068 0.000 1.175 418 G CA -0.049 45.091 45.100 0.067 0.000 0.812 418 G HN 0.080 nan 8.290 nan 0.000 0.523 419 R N 0.390 120.935 120.500 0.075 0.000 2.122 419 R HA -0.208 4.132 4.340 0.000 0.000 0.236 419 R C 1.975 178.339 176.300 0.106 0.000 1.129 419 R CA 1.747 57.875 56.100 0.046 0.000 0.925 419 R CB -0.990 29.338 30.300 0.046 0.000 0.850 419 R HN 0.252 nan 8.270 nan 0.000 0.431 420 F N 0.792 120.741 119.950 -0.002 0.000 2.063 420 F HA -0.283 4.244 4.527 0.000 0.000 0.298 420 F C 2.147 177.955 175.800 0.013 0.000 1.105 420 F CA 1.928 59.937 58.000 0.016 0.000 1.215 420 F CB -1.212 37.812 39.000 0.040 0.000 0.972 420 F HN 0.242 nan 8.300 nan 0.000 0.483 421 A N 0.229 123.038 122.820 -0.018 0.000 1.849 421 A HA -0.290 4.030 4.320 0.000 0.000 0.217 421 A C 2.261 179.761 177.584 -0.139 0.000 1.202 421 A CA 2.353 54.314 52.037 -0.127 0.000 0.629 421 A CB -0.970 18.012 19.000 -0.029 0.000 0.834 421 A HN 0.483 nan 8.150 nan 0.000 0.447 422 K N -0.660 119.696 120.400 -0.074 0.000 2.173 422 K HA -0.158 4.163 4.320 0.000 0.000 0.207 422 K C 1.666 178.207 176.600 -0.099 0.000 1.046 422 K CA 1.318 57.561 56.287 -0.074 0.000 0.929 422 K CB -0.362 32.108 32.500 -0.051 0.000 0.720 422 K HN 0.335 nan 8.250 nan 0.000 0.453 423 L N 0.434 121.586 121.223 -0.119 0.000 2.240 423 L HA -0.030 4.310 4.340 0.000 0.000 0.211 423 L C 2.085 178.859 176.870 -0.161 0.000 1.106 423 L CA 1.258 56.021 54.840 -0.128 0.000 0.793 423 L CB -0.753 41.244 42.059 -0.103 0.000 0.927 423 L HN 0.226 nan 8.230 nan 0.000 0.446 424 L N -0.970 120.120 121.223 -0.222 0.000 2.240 424 L HA -0.089 4.251 4.340 0.000 0.000 0.211 424 L C 2.136 178.924 176.870 -0.136 0.000 1.106 424 L CA 0.459 55.173 54.840 -0.209 0.000 0.793 424 L CB -0.125 41.747 42.059 -0.312 0.000 0.927 424 L HN 0.207 nan 8.230 nan 0.000 0.446 425 L N -0.290 120.859 121.223 -0.123 0.000 2.610 425 L HA -0.047 4.293 4.340 0.000 0.000 0.232 425 L C 2.165 178.985 176.870 -0.084 0.000 1.149 425 L CA 0.177 54.962 54.840 -0.091 0.000 0.872 425 L CB -0.315 41.698 42.059 -0.077 0.000 0.992 425 L HN 0.277 nan 8.230 nan 0.000 0.447 426 R N -0.498 119.944 120.500 -0.095 0.000 2.223 426 R HA 0.110 4.450 4.340 0.000 0.000 0.198 426 R C 2.023 178.262 176.300 -0.101 0.000 0.984 426 R CA 0.323 56.366 56.100 -0.095 0.000 1.018 426 R CB -0.062 30.176 30.300 -0.102 0.000 0.945 426 R HN 0.366 nan 8.270 nan 0.000 0.479 427 L N 1.019 122.182 121.223 -0.100 0.000 2.131 427 L HA -0.105 4.236 4.340 0.000 0.000 0.210 427 L C -0.638 176.182 176.870 -0.084 0.000 1.092 427 L CA 1.604 56.386 54.840 -0.096 0.000 0.759 427 L CB -1.353 40.656 42.059 -0.083 0.000 0.903 427 L HN 0.056 nan 8.230 nan 0.000 0.435 428 P HA -0.048 nan 4.420 nan 0.000 0.217 428 P C 1.545 178.803 177.300 -0.071 0.000 1.154 428 P CA 1.319 64.382 63.100 -0.062 0.000 0.841 428 P CB 0.076 31.745 31.700 -0.053 0.000 0.788 429 A N -0.193 122.582 122.820 -0.076 0.000 1.902 429 A HA -0.187 4.133 4.320 0.000 0.000 0.217 429 A C 2.132 179.656 177.584 -0.099 0.000 1.181 429 A CA 1.473 53.463 52.037 -0.080 0.000 0.623 429 A CB -1.734 17.219 19.000 -0.079 0.000 0.818 429 A HN 0.144 nan 8.150 nan 0.000 0.443 430 L N -0.110 121.043 121.223 -0.116 0.000 2.042 430 L HA -0.187 4.154 4.340 0.000 0.000 0.210 430 L C 2.431 179.218 176.870 -0.137 0.000 1.076 430 L CA 2.601 57.353 54.840 -0.146 0.000 0.749 430 L CB -0.544 41.419 42.059 -0.160 0.000 0.893 430 L HN 0.456 nan 8.230 nan 0.000 0.432 431 R N -0.694 119.739 120.500 -0.112 0.000 2.066 431 R HA -0.089 4.251 4.340 0.000 0.000 0.232 431 R C 2.365 178.609 176.300 -0.094 0.000 1.131 431 R CA 2.037 58.076 56.100 -0.102 0.000 0.955 431 R CB -1.280 28.973 30.300 -0.077 0.000 0.851 431 R HN 0.414 nan 8.270 nan 0.000 0.432 432 S N -0.024 115.628 115.700 -0.079 0.000 2.359 432 S HA -0.093 4.377 4.470 0.000 0.000 0.222 432 S C 1.923 176.481 174.600 -0.069 0.000 1.038 432 S CA 1.761 59.921 58.200 -0.066 0.000 1.051 432 S CB -0.357 62.808 63.200 -0.058 0.000 0.944 432 S HN 0.395 nan 8.310 nan 0.000 0.433 433 I N 0.880 121.402 120.570 -0.080 0.000 2.179 433 I HA -0.135 4.036 4.170 0.000 0.000 0.242 433 I C 2.643 178.707 176.117 -0.088 0.000 1.088 433 I CA 1.182 62.437 61.300 -0.075 0.000 1.357 433 I CB -0.841 37.102 38.000 -0.095 0.000 1.051 433 I HN 0.414 nan 8.210 nan 0.000 0.409 434 G N 0.889 109.610 108.800 -0.131 0.000 2.442 434 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 434 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 434 G C 1.743 176.546 174.900 -0.162 0.000 1.141 434 G CA 0.577 45.571 45.100 -0.177 0.000 0.763 434 G HN 0.263 nan 8.290 nan 0.000 0.554 435 L N -0.376 120.775 121.223 -0.120 0.000 2.012 435 L HA -0.089 4.251 4.340 0.000 0.000 0.210 435 L C 2.897 179.721 176.870 -0.076 0.000 1.073 435 L CA 1.568 56.353 54.840 -0.093 0.000 0.748 435 L CB -0.238 41.780 42.059 -0.069 0.000 0.891 435 L HN 0.156 nan 8.230 nan 0.000 0.431 436 K N -0.386 119.980 120.400 -0.057 0.000 2.026 436 K HA -0.160 4.160 4.320 0.000 0.000 0.208 436 K C 2.122 178.744 176.600 0.037 0.000 1.048 436 K CA 1.722 57.986 56.287 -0.038 0.000 0.929 436 K CB -0.722 31.790 32.500 0.021 0.000 0.713 436 K HN 0.300 nan 8.250 nan 0.000 0.439 437 C N 0.288 119.630 119.300 0.070 0.000 2.398 437 C HA -0.114 4.346 4.460 0.000 0.000 0.276 437 C C 2.516 177.500 174.990 -0.009 0.000 1.222 437 C CA 0.707 59.786 59.018 0.102 0.000 1.746 437 C CB -0.966 26.776 27.740 0.004 0.000 2.039 437 C HN 0.506 nan 8.230 nan 0.000 0.470 438 L N 0.669 121.810 121.223 -0.137 0.000 2.079 438 L HA -0.202 4.138 4.340 0.000 0.000 0.210 438 L C 2.666 179.394 176.870 -0.236 0.000 1.081 438 L CA 2.054 56.739 54.840 -0.258 0.000 0.752 438 L CB -0.863 41.069 42.059 -0.210 0.000 0.896 438 L HN 0.555 nan 8.230 nan 0.000 0.433 439 E N -1.132 119.007 120.200 -0.101 0.000 2.077 439 E HA -0.247 4.103 4.350 0.000 0.000 0.193 439 E C 2.090 178.605 176.600 -0.141 0.000 0.989 439 E CA 1.025 57.386 56.400 -0.065 0.000 0.800 439 E CB 0.009 29.607 29.700 -0.171 0.000 0.746 439 E HN 0.553 nan 8.360 nan 0.000 0.452 440 H N 0.321 119.307 119.070 -0.140 0.000 2.353 440 H HA -0.102 4.455 4.556 0.000 0.000 0.300 440 H C 2.426 177.551 175.328 -0.340 0.000 1.090 440 H CA 1.266 57.131 56.048 -0.306 0.000 1.327 440 H CB -0.140 29.450 29.762 -0.287 0.000 1.383 440 H HN 0.249 nan 8.280 nan 0.000 0.508 441 L N -0.163 121.037 121.223 -0.037 0.000 2.046 441 L HA -0.183 4.157 4.340 0.000 0.000 0.208 441 L C 2.458 179.294 176.870 -0.057 0.000 1.077 441 L CA 1.121 55.967 54.840 0.009 0.000 0.747 441 L CB -0.525 41.479 42.059 -0.091 0.000 0.896 441 L HN 0.138 nan 8.230 nan 0.000 0.432 442 F N -1.417 118.585 119.950 0.086 0.000 2.171 442 F HA -0.284 4.243 4.527 0.000 0.000 0.300 442 F C 2.341 178.155 175.800 0.023 0.000 1.090 442 F CA 1.107 59.141 58.000 0.056 0.000 1.293 442 F CB -0.332 38.686 39.000 0.029 0.000 1.013 442 F HN -0.003 nan 8.300 nan 0.000 0.486 443 F N 0.146 120.088 119.950 -0.013 0.000 2.102 443 F HA -0.214 4.313 4.527 0.000 0.000 0.298 443 F C 1.943 177.721 175.800 -0.036 0.000 1.105 443 F CA 1.551 59.493 58.000 -0.097 0.000 1.239 443 F CB -0.694 38.142 39.000 -0.273 0.000 0.991 443 F HN -0.130 nan 8.300 nan 0.000 0.474 444 F N 0.160 120.282 119.950 0.286 0.000 2.451 444 F HA -0.138 4.389 4.527 0.000 0.000 0.299 444 F C 2.387 178.215 175.800 0.047 0.000 1.101 444 F CA 0.774 58.877 58.000 0.171 0.000 1.436 444 F CB -0.287 38.815 39.000 0.170 0.000 1.074 444 F HN -0.021 nan 8.300 nan 0.000 0.553 445 K N 0.405 120.919 120.400 0.190 0.000 2.141 445 K HA -0.000 4.320 4.320 0.000 0.000 0.202 445 K C 1.137 177.766 176.600 0.050 0.000 1.045 445 K CA 0.544 56.913 56.287 0.137 0.000 0.971 445 K CB 0.024 32.638 32.500 0.191 0.000 0.795 445 K HN 0.138 nan 8.250 nan 0.000 0.459 446 L N 2.284 123.499 121.223 -0.012 0.000 2.779 446 L HA 0.137 4.477 4.340 0.000 0.000 0.239 446 L C 0.651 177.413 176.870 -0.181 0.000 1.245 446 L CA 0.484 55.279 54.840 -0.075 0.000 1.064 446 L CB 0.322 42.339 42.059 -0.070 0.000 1.350 446 L HN 0.225 nan 8.230 nan 0.000 0.455 447 I N -1.088 119.383 120.570 -0.164 0.000 4.481 447 I HA 0.162 4.332 4.170 0.000 0.000 0.353 447 I C 1.643 177.736 176.117 -0.040 0.000 1.296 447 I CA 0.277 61.473 61.300 -0.175 0.000 1.228 447 I CB -0.040 37.760 38.000 -0.334 0.000 1.725 447 I HN 0.327 nan 8.210 nan 0.000 0.608 448 G N 2.008 110.801 108.800 -0.012 0.000 2.454 448 G HA2 -0.340 3.620 3.960 0.000 0.000 0.323 448 G HA3 -0.340 3.620 3.960 0.000 0.000 0.323 448 G C 0.839 175.760 174.900 0.035 0.000 0.933 448 G CA 1.368 46.481 45.100 0.022 0.000 0.803 448 G HN 0.326 nan 8.290 nan 0.000 0.511 449 D N -0.572 119.860 120.400 0.053 0.000 2.216 449 D HA 0.040 4.680 4.640 0.000 0.000 0.208 449 D C 1.446 177.762 176.300 0.027 0.000 0.960 449 D CA 0.995 55.022 54.000 0.046 0.000 0.861 449 D CB 0.054 40.892 40.800 0.063 0.000 0.985 449 D HN 0.350 nan 8.370 nan 0.000 0.493 450 T N 2.525 117.101 114.554 0.036 0.000 2.869 450 T HA 0.327 4.677 4.350 0.000 0.000 0.295 450 T C -2.416 172.290 174.700 0.009 0.000 0.987 450 T CA -1.181 60.911 62.100 -0.014 0.000 1.109 450 T CB 1.618 70.450 68.868 -0.060 0.000 0.932 450 T HN -0.071 nan 8.240 nan 0.000 0.518 451 P HA 0.333 nan 4.420 nan 0.000 0.279 451 P C -0.682 176.625 177.300 0.011 0.000 1.318 451 P CA -0.203 62.901 63.100 0.006 0.000 0.819 451 P CB -0.097 31.602 31.700 -0.002 0.000 0.927 452 I N 3.258 123.845 120.570 0.027 0.000 2.315 452 I HA 0.182 4.353 4.170 0.000 0.000 0.291 452 I C 0.869 177.002 176.117 0.027 0.000 1.006 452 I CA -0.552 60.765 61.300 0.029 0.000 1.265 452 I CB 0.820 38.850 38.000 0.049 0.000 1.387 452 I HN 0.193 nan 8.210 nan 0.000 0.475 453 D N 3.256 123.670 120.400 0.023 0.000 2.346 453 D HA 0.010 4.650 4.640 0.000 0.000 0.249 453 D C 1.478 177.807 176.300 0.047 0.000 1.308 453 D CA 0.277 54.304 54.000 0.044 0.000 0.987 453 D CB 0.682 41.522 40.800 0.067 0.000 1.114 453 D HN 0.619 nan 8.370 nan 0.000 0.529 454 T N -2.639 111.962 114.554 0.079 0.000 2.812 454 T HA -0.118 4.232 4.350 0.000 0.000 0.264 454 T C 2.042 176.803 174.700 0.102 0.000 1.042 454 T CA 0.561 62.711 62.100 0.082 0.000 1.140 454 T CB -0.575 68.347 68.868 0.089 0.000 0.870 454 T HN 0.425 nan 8.240 nan 0.000 0.445 455 F N 1.187 121.051 119.950 -0.143 0.000 2.051 455 F HA -0.031 4.496 4.527 0.000 0.000 0.296 455 F C 2.276 177.868 175.800 -0.346 0.000 1.122 455 F CA 0.651 58.453 58.000 -0.329 0.000 1.201 455 F CB -0.152 38.409 39.000 -0.733 0.000 0.978 455 F HN 0.123 nan 8.300 nan 0.000 0.472 456 L N 0.714 121.764 121.223 -0.288 0.000 2.189 456 L HA -0.287 4.053 4.340 0.000 0.000 0.214 456 L C 2.059 178.790 176.870 -0.232 0.000 1.097 456 L CA 1.616 56.188 54.840 -0.446 0.000 0.764 456 L CB -0.871 41.008 42.059 -0.299 0.000 0.900 456 L HN 0.236 nan 8.230 nan 0.000 0.436 457 M N -1.021 118.534 119.600 -0.075 0.000 2.319 457 M HA -0.162 4.318 4.480 0.000 0.000 0.265 457 M C 2.128 178.448 176.300 0.033 0.000 1.068 457 M CA 1.333 56.638 55.300 0.008 0.000 1.118 457 M CB -0.496 32.126 32.600 0.037 0.000 1.395 457 M HN 0.477 nan 8.290 nan 0.000 0.435 458 E N -0.226 119.988 120.200 0.023 0.000 2.076 458 E HA -0.120 4.230 4.350 0.000 0.000 0.190 458 E C 1.827 178.448 176.600 0.036 0.000 0.979 458 E CA 0.670 57.104 56.400 0.056 0.000 0.807 458 E CB 0.261 30.027 29.700 0.109 0.000 0.761 458 E HN 0.281 nan 8.360 nan 0.000 0.454 459 M N 0.357 119.894 119.600 -0.105 0.000 2.460 459 M HA -0.046 4.434 4.480 0.000 0.000 0.263 459 M C 1.739 178.145 176.300 0.176 0.000 1.071 459 M CA 0.930 56.155 55.300 -0.125 0.000 1.096 459 M CB -0.188 31.901 32.600 -0.852 0.000 1.408 459 M HN 0.215 nan 8.290 nan 0.000 0.463 460 L N -0.874 120.441 121.223 0.153 0.000 2.607 460 L HA 0.132 4.473 4.340 0.000 0.000 0.228 460 L C 0.046 177.127 176.870 0.352 0.000 1.123 460 L CA 0.080 55.127 54.840 0.346 0.000 0.890 460 L CB 0.249 42.462 42.059 0.257 0.000 1.103 460 L HN 0.147 nan 8.230 nan 0.000 0.468 461 E N 0.121 120.443 120.200 0.203 0.000 2.199 461 E HA 0.554 4.904 4.350 0.000 0.000 0.269 461 E C -0.413 176.251 176.600 0.107 0.000 0.899 461 E CA -0.355 56.127 56.400 0.137 0.000 0.772 461 E CB 2.022 31.779 29.700 0.096 0.000 1.155 461 E HN 0.138 nan 8.360 nan 0.000 0.408 462 A N 4.053 126.911 122.820 0.064 0.000 2.351 462 A HA 0.485 4.805 4.320 0.000 0.000 0.257 462 A C -1.693 175.919 177.584 0.046 0.000 1.087 462 A CA -0.962 51.105 52.037 0.050 0.000 0.798 462 A CB -0.411 18.596 19.000 0.011 0.000 1.033 462 A HN 0.623 nan 8.150 nan 0.000 0.488 463 P HA 0.000 nan 4.420 nan 0.000 0.216 463 P CA 0.000 63.125 63.100 0.042 0.000 0.800 463 P CB 0.000 31.728 31.700 0.047 0.000 0.726