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 3fal_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVXXXX XXXXXXXXXX XXXXXXDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLXXX XXXXXXXXXX XXXTFLMEML EA 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.501 175.510 -0.015 0.000 1.280 227 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 227 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 228 E N 1.486 121.680 120.200 -0.009 0.000 1.939 228 E HA 0.013 4.363 4.350 0.000 0.000 0.259 228 E C -0.817 175.780 176.600 -0.005 0.000 1.259 228 E CA 0.145 56.541 56.400 -0.007 0.000 0.971 228 E CB -0.365 29.341 29.700 0.010 0.000 1.055 228 E HN 0.262 nan 8.360 nan 0.000 0.420 229 D N 5.066 125.450 120.400 -0.026 0.000 2.561 229 D HA 0.065 4.705 4.640 0.000 0.000 0.232 229 D C -0.038 176.236 176.300 -0.043 0.000 1.198 229 D CA -0.063 53.927 54.000 -0.017 0.000 0.826 229 D CB 0.203 40.972 40.800 -0.052 0.000 0.992 229 D HN 0.395 nan 8.370 nan 0.000 0.490 230 M N 0.810 120.396 119.600 -0.022 0.000 3.600 230 M HA 0.245 4.725 4.480 0.000 0.000 0.397 230 M C -2.881 173.428 176.300 0.015 0.000 1.860 230 M CA -1.582 53.709 55.300 -0.015 0.000 0.514 230 M CB 1.509 34.073 32.600 -0.060 0.000 1.473 230 M HN -0.364 nan 8.290 nan 0.000 0.485 231 P HA -0.064 nan 4.420 nan 0.000 0.257 231 P C 1.130 178.442 177.300 0.019 0.000 1.162 231 P CA 0.223 63.341 63.100 0.030 0.000 0.762 231 P CB 0.281 31.999 31.700 0.031 0.000 0.753 232 V N 1.662 121.589 119.914 0.021 0.000 2.913 232 V HA -0.185 3.935 4.120 0.000 0.000 0.260 232 V C 1.675 177.762 176.094 -0.013 0.000 1.098 232 V CA 1.446 63.733 62.300 -0.023 0.000 1.121 232 V CB -1.214 30.571 31.823 -0.064 0.000 0.714 232 V HN 0.280 nan 8.190 nan 0.000 0.487 233 E N 1.114 121.327 120.200 0.022 0.000 2.015 233 E HA -0.098 4.252 4.350 0.000 0.000 0.191 233 E C 2.431 179.037 176.600 0.010 0.000 0.991 233 E CA 1.408 57.824 56.400 0.026 0.000 0.802 233 E CB -0.415 29.306 29.700 0.035 0.000 0.759 233 E HN 0.495 nan 8.360 nan 0.000 0.447 234 R N 0.280 120.783 120.500 0.004 0.000 2.103 234 R HA -0.140 4.200 4.340 0.000 0.000 0.242 234 R C 2.454 178.734 176.300 -0.034 0.000 1.142 234 R CA 1.434 57.526 56.100 -0.012 0.000 0.960 234 R CB -0.623 29.672 30.300 -0.008 0.000 0.858 234 R HN 0.257 nan 8.270 nan 0.000 0.439 235 I N 0.839 121.390 120.570 -0.033 0.000 2.226 235 I HA -0.276 3.894 4.170 0.000 0.000 0.245 235 I C 2.530 178.641 176.117 -0.011 0.000 1.100 235 I CA 0.954 62.227 61.300 -0.045 0.000 1.374 235 I CB -0.265 37.720 38.000 -0.024 0.000 1.057 235 I HN 0.245 nan 8.210 nan 0.000 0.413 236 L N 0.891 122.108 121.223 -0.010 0.000 2.141 236 L HA -0.205 4.136 4.340 0.000 0.000 0.209 236 L C 2.375 179.263 176.870 0.030 0.000 1.094 236 L CA 1.744 56.589 54.840 0.008 0.000 0.763 236 L CB -0.494 41.564 42.059 -0.001 0.000 0.908 236 L HN 0.359 nan 8.230 nan 0.000 0.437 237 E N 0.074 120.283 120.200 0.016 0.000 2.023 237 E HA -0.258 4.092 4.350 0.000 0.000 0.196 237 E C 2.140 178.759 176.600 0.031 0.000 1.003 237 E CA 1.554 57.966 56.400 0.020 0.000 0.809 237 E CB -0.052 29.651 29.700 0.005 0.000 0.755 237 E HN 0.552 nan 8.360 nan 0.000 0.449 238 A N 1.378 124.197 122.820 -0.003 0.000 1.917 238 A HA -0.256 4.064 4.320 0.000 0.000 0.219 238 A C 2.037 179.752 177.584 0.218 0.000 1.182 238 A CA 1.871 53.908 52.037 -0.001 0.000 0.633 238 A CB -0.654 18.167 19.000 -0.298 0.000 0.819 238 A HN 0.308 nan 8.150 nan 0.000 0.448 239 E N -0.474 119.864 120.200 0.231 0.000 2.085 239 E HA -0.176 4.174 4.350 0.000 0.000 0.194 239 E C 1.962 178.643 176.600 0.136 0.000 0.994 239 E CA 1.040 57.577 56.400 0.228 0.000 0.801 239 E CB -0.420 29.357 29.700 0.128 0.000 0.743 239 E HN 0.477 nan 8.360 nan 0.000 0.453 240 L N 0.769 122.051 121.223 0.099 0.000 2.056 240 L HA -0.069 4.271 4.340 0.000 0.000 0.207 240 L C 2.404 179.321 176.870 0.079 0.000 1.078 240 L CA 1.612 56.498 54.840 0.076 0.000 0.749 240 L CB -1.417 40.677 42.059 0.059 0.000 0.901 240 L HN 0.023 nan 8.230 nan 0.000 0.433 241 A N -0.763 122.110 122.820 0.088 0.000 2.093 241 A HA -0.038 4.282 4.320 0.000 0.000 0.222 241 A C 1.129 178.769 177.584 0.093 0.000 1.162 241 A CA 1.747 53.834 52.037 0.083 0.000 0.655 241 A CB -0.898 18.151 19.000 0.081 0.000 0.805 241 A HN 0.286 nan 8.150 nan 0.000 0.461 264 P HA -0.125 nan 4.420 nan 0.000 0.216 264 P C 1.289 178.592 177.300 0.004 0.000 1.150 264 P CA 0.714 63.812 63.100 -0.003 0.000 0.837 264 P CB 0.239 31.925 31.700 -0.023 0.000 0.786 265 V N -0.499 119.419 119.914 0.006 0.000 2.343 265 V HA -0.234 3.886 4.120 0.000 0.000 0.247 265 V C 2.298 178.396 176.094 0.007 0.000 1.051 265 V CA 2.504 64.811 62.300 0.012 0.000 1.036 265 V CB -1.908 29.924 31.823 0.014 0.000 0.654 265 V HN 0.189 nan 8.190 nan 0.000 0.451 266 T N 0.264 114.822 114.554 0.005 0.000 2.821 266 T HA -0.147 4.203 4.350 0.000 0.000 0.267 266 T C 1.852 176.552 174.700 0.000 0.000 1.046 266 T CA 1.433 63.536 62.100 0.006 0.000 1.139 266 T CB -0.388 68.484 68.868 0.007 0.000 0.871 266 T HN 0.451 nan 8.240 nan 0.000 0.454 267 N N 1.224 119.922 118.700 -0.003 0.000 2.149 267 N HA -0.012 4.728 4.740 0.000 0.000 0.188 267 N C 1.851 177.341 175.510 -0.034 0.000 1.019 267 N CA 1.021 54.064 53.050 -0.011 0.000 0.857 267 N CB -0.310 38.174 38.487 -0.006 0.000 0.997 267 N HN 0.425 nan 8.380 nan 0.000 0.426 268 I N 0.343 120.887 120.570 -0.043 0.000 2.233 268 I HA -0.202 3.968 4.170 0.000 0.000 0.243 268 I C 2.224 178.314 176.117 -0.045 0.000 1.093 268 I CA 0.599 61.847 61.300 -0.087 0.000 1.380 268 I CB -0.304 37.636 38.000 -0.099 0.000 1.067 268 I HN 0.090 nan 8.210 nan 0.000 0.413 269 C N 0.436 119.731 119.300 -0.009 0.000 2.413 269 C HA -0.182 4.278 4.460 0.000 0.000 0.277 269 C C 2.862 177.858 174.990 0.010 0.000 1.265 269 C CA 0.937 59.962 59.018 0.013 0.000 1.752 269 C CB -1.149 26.602 27.740 0.019 0.000 1.998 269 C HN 0.522 nan 8.230 nan 0.000 0.489 270 Q N 0.449 120.253 119.800 0.006 0.000 2.119 270 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 270 Q C 2.525 178.534 176.000 0.015 0.000 0.972 270 Q CA 1.566 57.377 55.803 0.015 0.000 0.847 270 Q CB -0.296 28.449 28.738 0.012 0.000 0.903 270 Q HN 0.747 nan 8.270 nan 0.000 0.433 271 A N 1.120 123.935 122.820 -0.009 0.000 1.908 271 A HA -0.180 4.140 4.320 0.000 0.000 0.218 271 A C 2.287 179.877 177.584 0.009 0.000 1.181 271 A CA 1.684 53.712 52.037 -0.015 0.000 0.627 271 A CB -0.841 18.116 19.000 -0.072 0.000 0.818 271 A HN 0.412 nan 8.150 nan 0.000 0.445 272 A N -0.261 122.567 122.820 0.014 0.000 1.902 272 A HA -0.225 4.095 4.320 0.000 0.000 0.217 272 A C 1.971 179.552 177.584 -0.004 0.000 1.181 272 A CA 1.969 54.030 52.037 0.040 0.000 0.623 272 A CB -0.584 18.467 19.000 0.085 0.000 0.818 272 A HN 0.581 nan 8.150 nan 0.000 0.443 273 D N -0.251 120.153 120.400 0.007 0.000 2.117 273 D HA -0.189 4.451 4.640 0.000 0.000 0.197 273 D C 1.902 178.307 176.300 0.175 0.000 0.987 273 D CA 1.555 55.578 54.000 0.039 0.000 0.829 273 D CB -0.202 40.660 40.800 0.102 0.000 0.961 273 D HN 0.524 nan 8.370 nan 0.000 0.460 274 K N -0.414 120.074 120.400 0.147 0.000 2.209 274 K HA -0.136 4.184 4.320 0.000 0.000 0.204 274 K C 1.918 178.617 176.600 0.166 0.000 1.048 274 K CA 1.023 57.414 56.287 0.174 0.000 0.940 274 K CB 0.220 32.773 32.500 0.088 0.000 0.729 274 K HN 0.074 nan 8.250 nan 0.000 0.451 275 Q N 0.077 119.924 119.800 0.078 0.000 2.391 275 Q HA 0.060 4.400 4.340 0.000 0.000 0.211 275 Q C 2.046 178.026 176.000 -0.033 0.000 0.908 275 Q CA 0.260 56.087 55.803 0.039 0.000 0.920 275 Q CB 0.187 28.940 28.738 0.025 0.000 1.056 275 Q HN 0.348 nan 8.270 nan 0.000 0.523 276 L N -0.067 121.056 121.223 -0.167 0.000 2.129 276 L HA -0.147 4.193 4.340 0.000 0.000 0.212 276 L C 0.710 177.301 176.870 -0.466 0.000 1.087 276 L CA 1.224 55.808 54.840 -0.427 0.000 0.757 276 L CB -0.293 41.298 42.059 -0.780 0.000 0.896 276 L HN 0.133 nan 8.230 nan 0.000 0.434 277 F N -0.925 119.012 119.950 -0.021 0.000 2.949 277 F HA 0.065 4.592 4.527 0.000 0.000 0.291 277 F C 1.512 177.323 175.800 0.018 0.000 1.214 277 F CA 0.295 58.292 58.000 -0.005 0.000 1.381 277 F CB -0.383 38.611 39.000 -0.010 0.000 1.066 277 F HN 0.014 nan 8.300 nan 0.000 0.520 278 T N -5.294 109.329 114.554 0.116 0.000 3.028 278 T HA 0.152 4.502 4.350 0.000 0.000 0.262 278 T C 1.591 176.369 174.700 0.130 0.000 0.916 278 T CA 0.080 62.253 62.100 0.121 0.000 0.873 278 T CB -0.383 68.541 68.868 0.094 0.000 1.232 278 T HN 0.248 nan 8.240 nan 0.000 0.529 279 L N 2.227 123.494 121.223 0.074 0.000 2.127 279 L HA -0.059 4.281 4.340 0.000 0.000 0.211 279 L C 2.859 179.824 176.870 0.159 0.000 1.089 279 L CA 1.799 56.702 54.840 0.104 0.000 0.757 279 L CB -0.571 41.504 42.059 0.026 0.000 0.899 279 L HN 0.370 nan 8.230 nan 0.000 0.434 280 V N -3.760 116.225 119.914 0.119 0.000 2.591 280 V HA -0.153 3.967 4.120 0.000 0.000 0.249 280 V C 1.995 178.160 176.094 0.118 0.000 1.053 280 V CA 1.293 63.669 62.300 0.128 0.000 1.068 280 V CB -0.530 31.368 31.823 0.125 0.000 0.689 280 V HN 0.352 nan 8.190 nan 0.000 0.462 281 E N -0.568 119.708 120.200 0.127 0.000 2.158 281 E HA -0.095 4.255 4.350 0.000 0.000 0.191 281 E C 1.726 178.388 176.600 0.103 0.000 0.982 281 E CA 1.205 57.667 56.400 0.105 0.000 0.823 281 E CB -0.193 29.570 29.700 0.104 0.000 0.766 281 E HN 0.819 nan 8.360 nan 0.000 0.468 282 W N 1.089 122.362 121.300 -0.046 0.000 2.380 282 W HA -0.132 4.528 4.660 -0.000 0.000 0.317 282 W C 2.155 178.588 176.519 -0.144 0.000 1.196 282 W CA 2.021 59.317 57.345 -0.082 0.000 1.307 282 W CB -0.485 28.919 29.460 -0.094 0.000 1.157 282 W HN 0.001 nan 8.180 nan 0.000 0.483 283 A N 0.471 123.124 122.820 -0.278 0.000 2.070 283 A HA -0.183 4.138 4.320 0.000 0.000 0.220 283 A C 1.979 179.276 177.584 -0.478 0.000 1.159 283 A CA 1.836 53.342 52.037 -0.886 0.000 0.656 283 A CB -0.902 17.438 19.000 -1.101 0.000 0.800 283 A HN 0.445 nan 8.150 nan 0.000 0.453 284 K N -0.070 120.252 120.400 -0.130 0.000 2.044 284 K HA -0.156 4.164 4.320 0.000 0.000 0.210 284 K C 1.932 178.499 176.600 -0.055 0.000 1.049 284 K CA 1.673 57.977 56.287 0.029 0.000 0.927 284 K CB -0.146 32.378 32.500 0.040 0.000 0.713 284 K HN 0.464 nan 8.250 nan 0.000 0.443 285 R N 0.151 120.544 120.500 -0.178 0.000 2.313 285 R HA 0.092 4.432 4.340 0.000 0.000 0.199 285 R C 0.051 176.210 176.300 -0.234 0.000 0.958 285 R CA -0.065 55.931 56.100 -0.172 0.000 1.047 285 R CB 0.173 30.380 30.300 -0.155 0.000 0.955 285 R HN 0.131 nan 8.270 nan 0.000 0.481 286 I N 3.035 123.387 120.570 -0.363 0.000 2.416 286 I HA 0.146 4.316 4.170 0.000 0.000 0.288 286 I C -2.085 174.048 176.117 0.027 0.000 1.051 286 I CA -3.374 57.759 61.300 -0.278 0.000 1.375 286 I CB 0.615 38.291 38.000 -0.540 0.000 1.407 286 I HN -0.295 nan 8.210 nan 0.000 0.516 287 P HA -0.021 nan 4.420 nan 0.000 0.261 287 P C 0.403 177.931 177.300 0.379 0.000 1.173 287 P CA 0.670 63.893 63.100 0.206 0.000 0.760 287 P CB 0.110 31.942 31.700 0.220 0.000 0.783 288 H N -0.550 118.575 119.070 0.092 0.000 4.158 288 H HA -0.258 4.298 4.556 0.000 0.000 0.150 288 H C 1.132 176.571 175.328 0.185 0.000 0.823 288 H CA 1.183 57.281 56.048 0.085 0.000 1.252 288 H CB -1.692 28.068 29.762 -0.004 0.000 0.889 288 H HN 0.438 nan 8.280 nan 0.000 0.437 289 F N 2.130 122.232 119.950 0.253 0.000 2.134 289 F HA -0.124 4.404 4.527 0.000 0.000 0.299 289 F C 2.305 178.155 175.800 0.083 0.000 1.097 289 F CA 1.990 60.109 58.000 0.198 0.000 1.264 289 F CB -0.059 38.950 39.000 0.015 0.000 1.001 289 F HN -0.004 nan 8.300 nan 0.000 0.479 290 S N -0.257 115.478 115.700 0.058 0.000 2.555 290 S HA -0.096 4.374 4.470 0.000 0.000 0.230 290 S C 1.420 175.962 174.600 -0.097 0.000 0.978 290 S CA 0.863 59.029 58.200 -0.056 0.000 0.934 290 S CB -0.406 62.810 63.200 0.026 0.000 0.766 290 S HN 0.524 nan 8.310 nan 0.000 0.533 291 E N 0.494 120.649 120.200 -0.076 0.000 2.474 291 E HA 0.181 4.531 4.350 0.000 0.000 0.194 291 E C -0.066 176.486 176.600 -0.080 0.000 1.041 291 E CA -0.092 56.266 56.400 -0.070 0.000 0.874 291 E CB 0.130 29.794 29.700 -0.060 0.000 0.914 291 E HN 0.412 nan 8.360 nan 0.000 0.498 292 L N 2.279 123.422 121.223 -0.134 0.000 2.467 292 L HA 0.153 4.493 4.340 0.000 0.000 0.270 292 L C -2.075 174.703 176.870 -0.154 0.000 1.205 292 L CA -2.034 52.719 54.840 -0.145 0.000 0.828 292 L CB 0.006 41.928 42.059 -0.229 0.000 1.101 292 L HN -0.222 nan 8.230 nan 0.000 0.479 293 P HA -0.028 nan 4.420 nan 0.000 0.264 293 P C 0.836 178.072 177.300 -0.106 0.000 1.183 293 P CA 0.091 63.142 63.100 -0.081 0.000 0.763 293 P CB 0.503 32.174 31.700 -0.049 0.000 0.807 294 L N 1.675 122.848 121.223 -0.083 0.000 2.021 294 L HA -0.276 4.064 4.340 0.000 0.000 0.215 294 L C 1.676 178.518 176.870 -0.046 0.000 1.074 294 L CA 1.796 56.594 54.840 -0.070 0.000 0.760 294 L CB -0.675 41.361 42.059 -0.037 0.000 0.889 294 L HN 0.423 nan 8.230 nan 0.000 0.433 295 D N 0.193 120.575 120.400 -0.030 0.000 2.127 295 D HA -0.214 4.426 4.640 0.000 0.000 0.190 295 D C 1.770 178.066 176.300 -0.005 0.000 1.000 295 D CA 1.621 55.614 54.000 -0.010 0.000 0.839 295 D CB -0.373 40.423 40.800 -0.006 0.000 0.955 295 D HN 0.316 nan 8.370 nan 0.000 0.446 296 D N 0.507 120.895 120.400 -0.020 0.000 2.133 296 D HA -0.155 4.485 4.640 0.000 0.000 0.195 296 D C 2.193 178.491 176.300 -0.003 0.000 0.997 296 D CA 0.853 54.849 54.000 -0.007 0.000 0.840 296 D CB -0.411 40.376 40.800 -0.021 0.000 0.947 296 D HN 0.411 nan 8.370 nan 0.000 0.452 297 Q N 0.254 119.992 119.800 -0.103 0.000 2.077 297 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 297 Q C 2.437 178.538 176.000 0.168 0.000 0.989 297 Q CA 1.116 56.855 55.803 -0.108 0.000 0.853 297 Q CB -0.229 28.301 28.738 -0.347 0.000 0.907 297 Q HN 0.170 nan 8.270 nan 0.000 0.418 298 V N 1.206 121.174 119.914 0.091 0.000 2.287 298 V HA -0.288 3.832 4.120 0.000 0.000 0.248 298 V C 2.185 178.343 176.094 0.106 0.000 1.053 298 V CA 1.800 64.159 62.300 0.098 0.000 1.027 298 V CB -0.522 31.333 31.823 0.053 0.000 0.646 298 V HN 0.360 nan 8.190 nan 0.000 0.447 299 I N -0.542 120.080 120.570 0.088 0.000 2.264 299 I HA -0.280 3.890 4.170 0.000 0.000 0.248 299 I C 2.230 178.418 176.117 0.118 0.000 1.111 299 I CA 1.614 62.968 61.300 0.089 0.000 1.382 299 I CB -0.261 37.780 38.000 0.067 0.000 1.060 299 I HN 0.280 nan 8.210 nan 0.000 0.418 300 L N -0.320 120.997 121.223 0.158 0.000 2.109 300 L HA -0.147 4.193 4.340 0.000 0.000 0.207 300 L C 2.394 179.358 176.870 0.157 0.000 1.086 300 L CA 0.971 55.914 54.840 0.173 0.000 0.760 300 L CB -0.386 41.828 42.059 0.259 0.000 0.910 300 L HN 0.250 nan 8.230 nan 0.000 0.437 301 L N -0.626 120.712 121.223 0.191 0.000 2.131 301 L HA -0.119 4.221 4.340 0.000 0.000 0.206 301 L C 2.809 179.808 176.870 0.216 0.000 1.087 301 L CA 0.828 55.769 54.840 0.169 0.000 0.767 301 L CB -0.388 41.769 42.059 0.163 0.000 0.917 301 L HN 0.209 nan 8.230 nan 0.000 0.441 302 R N 0.355 120.967 120.500 0.186 0.000 2.083 302 R HA -0.193 4.147 4.340 0.000 0.000 0.237 302 R C 2.282 178.753 176.300 0.284 0.000 1.137 302 R CA 1.648 57.886 56.100 0.229 0.000 0.951 302 R CB -0.202 30.179 30.300 0.135 0.000 0.851 302 R HN 0.345 nan 8.270 nan 0.000 0.434 303 A N -0.489 122.424 122.820 0.154 0.000 1.929 303 A HA 0.011 4.331 4.320 0.000 0.000 0.216 303 A C 2.188 179.768 177.584 -0.008 0.000 1.176 303 A CA 1.463 53.544 52.037 0.073 0.000 0.628 303 A CB -0.639 18.394 19.000 0.054 0.000 0.816 303 A HN 0.557 nan 8.150 nan 0.000 0.444 304 G N -0.707 108.105 108.800 0.020 0.000 2.603 304 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 304 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 304 G C 1.426 176.244 174.900 -0.137 0.000 1.140 304 G CA 0.661 45.723 45.100 -0.063 0.000 0.800 304 G HN 0.797 nan 8.290 nan 0.000 0.533 305 W N 3.510 124.765 121.300 -0.075 0.000 2.290 305 W HA -0.335 4.325 4.660 0.000 0.000 0.323 305 W C 1.673 178.124 176.519 -0.113 0.000 1.260 305 W CA 1.500 58.783 57.345 -0.105 0.000 1.266 305 W CB -1.080 28.326 29.460 -0.091 0.000 1.149 305 W HN 0.449 nan 8.180 nan 0.000 0.482 306 N N 0.662 118.597 118.700 -1.274 0.000 2.188 306 N HA -0.204 4.536 4.740 0.000 0.000 0.184 306 N C 1.586 176.785 175.510 -0.519 0.000 1.018 306 N CA 1.870 54.194 53.050 -1.211 0.000 0.858 306 N CB -0.964 36.528 38.487 -1.657 0.000 0.989 306 N HN 0.356 nan 8.380 nan 0.000 0.426 307 E N 0.506 120.449 120.200 -0.428 0.000 2.106 307 E HA -0.035 4.315 4.350 0.000 0.000 0.192 307 E C 1.929 178.369 176.600 -0.268 0.000 0.984 307 E CA 0.658 56.883 56.400 -0.293 0.000 0.806 307 E CB -0.094 29.465 29.700 -0.234 0.000 0.750 307 E HN 0.378 nan 8.360 nan 0.000 0.458 308 L N 0.327 121.390 121.223 -0.268 0.000 2.012 308 L HA -0.234 4.106 4.340 0.000 0.000 0.210 308 L C 2.304 178.995 176.870 -0.297 0.000 1.073 308 L CA 0.720 55.364 54.840 -0.327 0.000 0.748 308 L CB -0.343 41.504 42.059 -0.355 0.000 0.891 308 L HN 0.193 nan 8.230 nan 0.000 0.431 309 L N -0.487 120.631 121.223 -0.174 0.000 2.056 309 L HA -0.150 4.190 4.340 0.000 0.000 0.207 309 L C 2.307 179.131 176.870 -0.077 0.000 1.078 309 L CA 1.654 56.456 54.840 -0.064 0.000 0.749 309 L CB -0.480 41.641 42.059 0.104 0.000 0.901 309 L HN 0.111 nan 8.230 nan 0.000 0.433 310 I N -1.024 119.440 120.570 -0.178 0.000 2.179 310 I HA -0.309 3.861 4.170 0.000 0.000 0.242 310 I C 2.581 178.319 176.117 -0.632 0.000 1.088 310 I CA 1.151 62.204 61.300 -0.412 0.000 1.357 310 I CB -0.533 37.281 38.000 -0.310 0.000 1.051 310 I HN 0.219 nan 8.210 nan 0.000 0.409 311 A N 0.094 122.676 122.820 -0.395 0.000 1.873 311 A HA -0.256 4.064 4.320 0.000 0.000 0.218 311 A C 2.490 179.889 177.584 -0.308 0.000 1.193 311 A CA 2.488 54.325 52.037 -0.332 0.000 0.629 311 A CB -0.964 17.884 19.000 -0.255 0.000 0.826 311 A HN 0.381 nan 8.150 nan 0.000 0.447 312 S N -0.490 115.050 115.700 -0.267 0.000 2.351 312 S HA -0.181 4.289 4.470 0.000 0.000 0.220 312 S C 1.700 176.262 174.600 -0.063 0.000 1.035 312 S CA 1.863 59.970 58.200 -0.155 0.000 1.031 312 S CB -0.671 62.438 63.200 -0.152 0.000 0.928 312 S HN 0.873 nan 8.310 nan 0.000 0.433 313 F N 1.856 121.762 119.950 -0.073 0.000 2.269 313 F HA 0.062 4.589 4.527 0.000 0.000 0.301 313 F C 2.145 177.906 175.800 -0.064 0.000 1.082 313 F CA 0.934 58.895 58.000 -0.064 0.000 1.360 313 F CB -1.101 37.854 39.000 -0.075 0.000 1.041 313 F HN 0.031 nan 8.300 nan 0.000 0.512 314 S N -0.122 115.230 115.700 -0.581 0.000 2.356 314 S HA -0.229 4.241 4.470 0.000 0.000 0.223 314 S C 2.077 176.608 174.600 -0.114 0.000 1.032 314 S CA 1.297 59.260 58.200 -0.394 0.000 1.005 314 S CB -0.820 62.088 63.200 -0.488 0.000 0.867 314 S HN 0.669 nan 8.310 nan 0.000 0.449 315 H N 1.109 120.082 119.070 -0.162 0.000 2.353 315 H HA -0.003 4.553 4.556 0.000 0.000 0.300 315 H C 2.525 177.832 175.328 -0.035 0.000 1.090 315 H CA 1.553 57.549 56.048 -0.087 0.000 1.327 315 H CB -0.072 29.642 29.762 -0.079 0.000 1.383 315 H HN 0.228 nan 8.280 nan 0.000 0.508 316 R N 0.347 120.883 120.500 0.060 0.000 2.127 316 R HA -0.071 4.269 4.340 0.000 0.000 0.238 316 R C 1.622 177.924 176.300 0.005 0.000 1.134 316 R CA 1.453 57.578 56.100 0.041 0.000 0.975 316 R CB 0.056 30.402 30.300 0.077 0.000 0.865 316 R HN 0.162 nan 8.270 nan 0.000 0.447 317 S N 0.424 116.134 115.700 0.016 0.000 2.671 317 S HA 0.095 4.565 4.470 0.000 0.000 0.220 317 S C 1.418 176.010 174.600 -0.013 0.000 0.951 317 S CA -0.078 58.137 58.200 0.026 0.000 0.932 317 S CB 0.030 63.275 63.200 0.075 0.000 0.777 317 S HN 0.292 nan 8.310 nan 0.000 0.508 318 I N 1.581 122.105 120.570 -0.077 0.000 2.423 318 I HA -0.268 3.902 4.170 0.000 0.000 0.254 318 I C 2.559 178.650 176.117 -0.043 0.000 1.151 318 I CA 1.095 62.336 61.300 -0.098 0.000 1.421 318 I CB -0.275 37.605 38.000 -0.199 0.000 1.079 318 I HN 0.382 nan 8.210 nan 0.000 0.431 319 A N 0.190 123.001 122.820 -0.016 0.000 1.840 319 A HA -0.059 4.261 4.320 0.000 0.000 0.214 319 A C 1.468 179.079 177.584 0.045 0.000 1.198 319 A CA 0.684 52.732 52.037 0.018 0.000 0.608 319 A CB -0.863 18.160 19.000 0.038 0.000 0.839 319 A HN 0.168 nan 8.150 nan 0.000 0.443 320 V N 0.410 120.374 119.914 0.083 0.000 2.953 320 V HA 0.032 4.152 4.120 0.000 0.000 0.304 320 V C 1.373 177.503 176.094 0.060 0.000 1.138 320 V CA 1.442 63.809 62.300 0.111 0.000 1.266 320 V CB 0.908 32.847 31.823 0.193 0.000 0.923 320 V HN 0.663 nan 8.190 nan 0.000 0.505 321 K N 2.964 123.393 120.400 0.047 0.000 2.067 321 K HA 0.104 4.424 4.320 0.000 0.000 0.203 321 K C 0.734 177.334 176.600 0.000 0.000 1.048 321 K CA 1.843 58.144 56.287 0.023 0.000 0.954 321 K CB 0.154 32.669 32.500 0.026 0.000 0.737 321 K HN 0.846 nan 8.250 nan 0.000 0.444 322 D N 0.144 120.516 120.400 -0.047 0.000 2.879 322 D HA 0.327 4.967 4.640 0.000 0.000 0.351 322 D C -0.478 175.744 176.300 -0.129 0.000 1.239 322 D CA 0.161 54.081 54.000 -0.133 0.000 0.771 322 D CB 0.940 41.557 40.800 -0.306 0.000 1.176 322 D HN 0.384 nan 8.370 nan 0.000 0.496 323 G N 0.138 108.993 108.800 0.091 0.000 2.356 323 G HA2 0.392 4.352 3.960 0.000 0.000 0.281 323 G HA3 0.392 4.352 3.960 0.000 0.000 0.281 323 G C -1.530 173.496 174.900 0.211 0.000 1.246 323 G CA -0.723 44.550 45.100 0.289 0.000 0.889 323 G HN 0.143 nan 8.290 nan 0.000 0.486 324 I N -1.638 119.067 120.570 0.224 0.000 2.647 324 I HA 0.808 4.978 4.170 0.000 0.000 0.295 324 I C -1.064 175.028 176.117 -0.042 0.000 1.078 324 I CA -1.231 60.128 61.300 0.098 0.000 1.048 324 I CB 2.206 40.231 38.000 0.043 0.000 1.239 324 I HN 0.545 nan 8.210 nan 0.000 0.421 325 L N 6.311 127.454 121.223 -0.132 0.000 2.260 325 L HA 0.502 4.842 4.340 0.000 0.000 0.289 325 L C -0.549 176.200 176.870 -0.200 0.000 1.057 325 L CA 0.028 54.637 54.840 -0.385 0.000 0.811 325 L CB 0.594 42.460 42.059 -0.320 0.000 1.184 325 L HN 0.598 nan 8.230 nan 0.000 0.429 326 L N 4.575 125.665 121.223 -0.223 0.000 2.475 326 L HA 0.380 4.720 4.340 0.000 0.000 0.253 326 L C 1.567 178.386 176.870 -0.086 0.000 1.198 326 L CA -0.095 54.651 54.840 -0.157 0.000 0.814 326 L CB 0.558 42.531 42.059 -0.144 0.000 1.134 326 L HN 0.803 nan 8.230 nan 0.000 0.478 327 A N -0.298 122.494 122.820 -0.047 0.000 2.167 327 A HA -0.076 4.244 4.320 0.000 0.000 0.214 327 A C 1.897 179.477 177.584 -0.006 0.000 1.151 327 A CA 1.212 53.244 52.037 -0.009 0.000 0.735 327 A CB -0.815 18.193 19.000 0.013 0.000 0.802 327 A HN 0.902 nan 8.150 nan 0.000 0.467 328 T N -4.468 110.075 114.554 -0.018 0.000 3.085 328 T HA 0.337 4.687 4.350 0.000 0.000 0.263 328 T C 1.552 176.253 174.700 0.001 0.000 1.127 328 T CA 1.194 63.292 62.100 -0.004 0.000 1.103 328 T CB -0.061 68.803 68.868 -0.006 0.000 0.921 328 T HN 1.531 nan 8.240 nan 0.000 0.510 329 G N 1.012 109.803 108.800 -0.014 0.000 2.217 329 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 329 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 329 G C 0.075 174.988 174.900 0.022 0.000 0.990 329 G CA 0.128 45.231 45.100 0.005 0.000 0.627 329 G HN 0.610 nan 8.290 nan 0.000 0.522 330 L N -0.343 120.884 121.223 0.006 0.000 2.482 330 L HA 0.703 5.043 4.340 0.000 0.000 0.242 330 L C 0.830 177.691 176.870 -0.015 0.000 1.210 330 L CA -0.632 54.245 54.840 0.062 0.000 0.819 330 L CB 0.319 42.401 42.059 0.040 0.000 1.203 330 L HN 0.214 nan 8.230 nan 0.000 0.495 331 H N -1.532 117.557 119.070 0.031 0.000 2.821 331 H HA 0.610 5.166 4.556 0.000 0.000 0.373 331 H C -1.239 174.126 175.328 0.063 0.000 1.165 331 H CA -0.498 55.581 56.048 0.051 0.000 1.154 331 H CB 2.187 31.987 29.762 0.063 0.000 1.765 331 H HN 0.127 nan 8.280 nan 0.000 0.549 332 V N 2.432 122.470 119.914 0.207 0.000 2.483 332 V HA 0.161 4.281 4.120 0.000 0.000 0.297 332 V C -0.313 175.913 176.094 0.219 0.000 1.027 332 V CA -0.819 61.589 62.300 0.180 0.000 0.855 332 V CB 1.291 33.221 31.823 0.178 0.000 0.995 332 V HN 0.742 nan 8.190 nan 0.000 0.424 333 H N 4.281 123.366 119.070 0.026 0.000 2.481 333 H HA 0.409 4.966 4.556 0.000 0.000 0.339 333 H C 1.243 176.440 175.328 -0.219 0.000 1.131 333 H CA -0.199 55.847 56.048 -0.002 0.000 1.301 333 H CB 1.468 31.228 29.762 -0.003 0.000 1.476 333 H HN 0.607 nan 8.280 nan 0.000 0.529 334 R N 2.151 122.500 120.500 -0.252 0.000 2.162 334 R HA -0.300 4.040 4.340 0.000 0.000 0.245 334 R C 1.723 178.051 176.300 0.046 0.000 1.129 334 R CA 2.425 58.425 56.100 -0.166 0.000 0.940 334 R CB -0.347 29.970 30.300 0.028 0.000 0.875 334 R HN 0.612 nan 8.270 nan 0.000 0.437 335 N N 0.018 118.944 118.700 0.377 0.000 2.149 335 N HA -0.148 4.592 4.740 0.000 0.000 0.188 335 N C 1.666 177.191 175.510 0.025 0.000 1.019 335 N CA 1.918 55.042 53.050 0.123 0.000 0.857 335 N CB -0.039 38.430 38.487 -0.031 0.000 0.997 335 N HN 0.270 nan 8.380 nan 0.000 0.426 336 S N -1.059 114.627 115.700 -0.023 0.000 2.446 336 S HA 0.168 4.638 4.470 0.000 0.000 0.225 336 S C 2.081 176.613 174.600 -0.113 0.000 1.016 336 S CA 0.537 58.701 58.200 -0.059 0.000 0.943 336 S CB -0.388 62.783 63.200 -0.048 0.000 0.786 336 S HN 0.364 nan 8.310 nan 0.000 0.508 337 A N 2.297 124.956 122.820 -0.267 0.000 1.902 337 A HA -0.145 4.175 4.320 0.000 0.000 0.217 337 A C 2.205 179.649 177.584 -0.233 0.000 1.181 337 A CA 1.548 53.347 52.037 -0.395 0.000 0.623 337 A CB -1.128 17.209 19.000 -1.105 0.000 0.818 337 A HN 0.676 nan 8.150 nan 0.000 0.443 338 H N -0.949 118.026 119.070 -0.158 0.000 2.395 338 H HA -0.019 4.537 4.556 0.000 0.000 0.299 338 H C 2.521 177.821 175.328 -0.047 0.000 1.070 338 H CA 1.468 57.475 56.048 -0.068 0.000 1.356 338 H CB -0.023 29.712 29.762 -0.045 0.000 1.401 338 H HN 0.482 nan 8.280 nan 0.000 0.524 339 S N 0.253 115.989 115.700 0.061 0.000 2.368 339 S HA -0.114 4.356 4.470 0.000 0.000 0.225 339 S C 2.394 176.995 174.600 0.002 0.000 1.030 339 S CA 0.855 59.068 58.200 0.022 0.000 0.999 339 S CB -0.113 63.087 63.200 0.000 0.000 0.844 339 S HN 0.516 nan 8.310 nan 0.000 0.459 340 A N 0.312 123.120 122.820 -0.020 0.000 1.845 340 A HA 0.274 4.594 4.320 0.000 0.000 0.215 340 A C 1.861 179.436 177.584 -0.014 0.000 1.195 340 A CA 1.893 53.918 52.037 -0.021 0.000 0.616 340 A CB -0.854 18.127 19.000 -0.032 0.000 0.832 340 A HN 0.954 nan 8.150 nan 0.000 0.443 341 G N -2.973 105.811 108.800 -0.027 0.000 2.870 341 G HA2 0.055 4.015 3.960 0.000 0.000 0.216 341 G HA3 0.055 4.015 3.960 0.000 0.000 0.216 341 G C 0.375 175.253 174.900 -0.036 0.000 0.973 341 G CA 0.467 45.556 45.100 -0.019 0.000 0.807 341 G HN 1.507 nan 8.290 nan 0.000 0.573 342 V N -0.612 119.269 119.914 -0.054 0.000 2.894 342 V HA 0.717 4.837 4.120 0.000 0.000 0.373 342 V C 1.532 177.575 176.094 -0.086 0.000 1.286 342 V CA 0.827 63.108 62.300 -0.031 0.000 1.331 342 V CB -0.081 31.760 31.823 0.030 0.000 1.415 342 V HN 0.436 nan 8.190 nan 0.000 0.585 343 G N 1.060 109.689 108.800 -0.285 0.000 2.395 343 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 343 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 343 G C 1.534 176.226 174.900 -0.347 0.000 1.177 343 G CA 1.038 45.682 45.100 -0.760 0.000 0.794 343 G HN 0.804 nan 8.290 nan 0.000 0.532 344 A N 0.942 123.679 122.820 -0.139 0.000 1.883 344 A HA -0.018 4.302 4.320 0.000 0.000 0.217 344 A C 2.322 179.920 177.584 0.022 0.000 1.186 344 A CA 1.433 53.469 52.037 -0.001 0.000 0.624 344 A CB -0.430 18.580 19.000 0.016 0.000 0.822 344 A HN 0.288 nan 8.150 nan 0.000 0.444 345 I N -1.631 118.951 120.570 0.020 0.000 2.493 345 I HA -0.144 4.026 4.170 0.000 0.000 0.254 345 I C 2.119 178.265 176.117 0.049 0.000 1.160 345 I CA 1.086 62.402 61.300 0.026 0.000 1.445 345 I CB -0.823 37.191 38.000 0.024 0.000 1.086 345 I HN 0.419 nan 8.210 nan 0.000 0.433 346 F N 1.869 121.781 119.950 -0.063 0.000 2.113 346 F HA -0.236 4.291 4.527 0.000 0.000 0.297 346 F C 2.205 178.003 175.800 -0.003 0.000 1.103 346 F CA 1.802 59.781 58.000 -0.034 0.000 1.248 346 F CB -0.204 38.746 39.000 -0.084 0.000 0.999 346 F HN 0.117 nan 8.300 nan 0.000 0.475 347 D N -0.092 120.446 120.400 0.230 0.000 2.104 347 D HA -0.175 4.465 4.640 0.000 0.000 0.194 347 D C 2.405 178.733 176.300 0.047 0.000 0.994 347 D CA 1.098 55.200 54.000 0.170 0.000 0.830 347 D CB -0.495 40.419 40.800 0.191 0.000 0.959 347 D HN 0.228 nan 8.370 nan 0.000 0.452 348 R N 0.350 120.861 120.500 0.019 0.000 2.113 348 R HA -0.155 4.185 4.340 0.000 0.000 0.244 348 R C 2.312 178.574 176.300 -0.064 0.000 1.142 348 R CA 1.215 57.303 56.100 -0.021 0.000 0.953 348 R CB -0.531 29.753 30.300 -0.027 0.000 0.860 348 R HN 0.123 nan 8.270 nan 0.000 0.438 349 V N 1.315 121.164 119.914 -0.108 0.000 2.343 349 V HA -0.242 3.878 4.120 0.000 0.000 0.247 349 V C 2.370 178.367 176.094 -0.162 0.000 1.051 349 V CA 1.597 63.795 62.300 -0.170 0.000 1.036 349 V CB -0.415 31.272 31.823 -0.227 0.000 0.654 349 V HN 0.313 nan 8.190 nan 0.000 0.451 350 L N 0.337 121.476 121.223 -0.140 0.000 2.005 350 L HA -0.154 4.186 4.340 0.000 0.000 0.207 350 L C 2.910 179.755 176.870 -0.043 0.000 1.072 350 L CA 2.275 57.070 54.840 -0.076 0.000 0.744 350 L CB -1.133 40.931 42.059 0.009 0.000 0.895 350 L HN 0.598 nan 8.230 nan 0.000 0.433 351 T N -2.090 112.451 114.554 -0.022 0.000 2.668 351 T HA -0.187 4.163 4.350 0.000 0.000 0.262 351 T C 1.588 176.266 174.700 -0.037 0.000 1.045 351 T CA 1.370 63.460 62.100 -0.017 0.000 1.152 351 T CB -0.361 68.508 68.868 0.001 0.000 0.864 351 T HN 0.349 nan 8.240 nan 0.000 0.419 352 E N 0.713 120.884 120.200 -0.049 0.000 2.285 352 E HA 0.183 4.533 4.350 0.000 0.000 0.194 352 E C 1.960 178.514 176.600 -0.078 0.000 0.997 352 E CA 0.605 56.969 56.400 -0.059 0.000 0.845 352 E CB -0.013 29.651 29.700 -0.060 0.000 0.782 352 E HN 0.532 nan 8.360 nan 0.000 0.491 353 L N -0.873 120.291 121.223 -0.098 0.000 2.924 353 L HA 0.064 4.404 4.340 0.000 0.000 0.172 353 L C 2.176 178.984 176.870 -0.103 0.000 1.292 353 L CA -0.025 54.743 54.840 -0.119 0.000 0.870 353 L CB -0.714 41.235 42.059 -0.184 0.000 1.305 353 L HN -0.091 nan 8.230 nan 0.000 0.535 354 V N 0.105 119.949 119.914 -0.117 0.000 2.222 354 V HA -0.381 3.739 4.120 0.000 0.000 0.252 354 V C 2.723 178.777 176.094 -0.067 0.000 1.060 354 V CA 2.501 64.745 62.300 -0.093 0.000 1.027 354 V CB -0.750 31.026 31.823 -0.078 0.000 0.644 354 V HN 0.476 nan 8.190 nan 0.000 0.448 355 S N -1.128 114.542 115.700 -0.051 0.000 2.359 355 S HA -0.255 4.215 4.470 0.000 0.000 0.223 355 S C 2.107 176.685 174.600 -0.037 0.000 1.039 355 S CA 1.763 59.942 58.200 -0.035 0.000 1.042 355 S CB -0.285 62.901 63.200 -0.024 0.000 0.915 355 S HN 0.467 nan 8.310 nan 0.000 0.439 356 K N 0.913 121.288 120.400 -0.042 0.000 2.097 356 K HA 0.016 4.336 4.320 0.000 0.000 0.206 356 K C 2.034 178.613 176.600 -0.035 0.000 1.049 356 K CA 1.299 57.563 56.287 -0.038 0.000 0.933 356 K CB -0.641 31.832 32.500 -0.045 0.000 0.717 356 K HN 0.527 nan 8.250 nan 0.000 0.442 357 M N -0.188 119.389 119.600 -0.039 0.000 2.296 357 M HA -0.086 4.394 4.480 0.000 0.000 0.265 357 M C 2.300 178.575 176.300 -0.042 0.000 1.064 357 M CA 1.279 56.566 55.300 -0.022 0.000 1.109 357 M CB -0.205 32.391 32.600 -0.007 0.000 1.396 357 M HN 0.059 nan 8.290 nan 0.000 0.430 358 R N 0.803 121.270 120.500 -0.054 0.000 2.055 358 R HA -0.110 4.230 4.340 0.000 0.000 0.226 358 R C 1.479 177.765 176.300 -0.024 0.000 1.135 358 R CA 1.532 57.602 56.100 -0.050 0.000 0.959 358 R CB -0.068 30.204 30.300 -0.047 0.000 0.854 358 R HN 0.220 nan 8.270 nan 0.000 0.431 359 D N 1.004 121.392 120.400 -0.020 0.000 2.158 359 D HA -0.218 4.422 4.640 0.000 0.000 0.197 359 D C 1.722 178.018 176.300 -0.007 0.000 0.995 359 D CA 1.940 55.933 54.000 -0.012 0.000 0.846 359 D CB -0.086 40.706 40.800 -0.014 0.000 0.941 359 D HN 0.494 nan 8.370 nan 0.000 0.456 360 M N -1.546 118.047 119.600 -0.012 0.000 2.371 360 M HA 0.239 4.719 4.480 0.000 0.000 0.246 360 M C -0.257 176.044 176.300 0.003 0.000 1.103 360 M CA -0.017 55.276 55.300 -0.013 0.000 1.010 360 M CB 0.296 32.875 32.600 -0.035 0.000 1.457 360 M HN -0.310 nan 8.290 nan 0.000 0.486 361 Q N 3.112 122.921 119.800 0.014 0.000 2.431 361 Q HA -0.146 4.194 4.340 0.000 0.000 0.344 361 Q C -0.254 175.796 176.000 0.082 0.000 1.384 361 Q CA 0.789 56.617 55.803 0.042 0.000 0.984 361 Q CB -1.453 27.326 28.738 0.068 0.000 1.204 361 Q HN 0.853 nan 8.270 nan 0.000 0.392 362 M N -0.455 119.196 119.600 0.085 0.000 2.245 362 M HA 0.263 4.743 4.480 0.000 0.000 0.344 362 M C 0.149 176.620 176.300 0.285 0.000 1.170 362 M CA 0.087 55.462 55.300 0.126 0.000 1.135 362 M CB 0.511 33.170 32.600 0.098 0.000 1.574 362 M HN 0.158 nan 8.290 nan 0.000 0.452 363 D N 2.256 122.794 120.400 0.230 0.000 2.326 363 D HA 0.327 4.967 4.640 0.000 0.000 0.251 363 D C 0.260 176.608 176.300 0.081 0.000 1.023 363 D CA -0.844 53.303 54.000 0.245 0.000 0.966 363 D CB 0.831 41.802 40.800 0.285 0.000 1.156 363 D HN 0.584 nan 8.370 nan 0.000 0.494 364 K N 0.281 120.723 120.400 0.070 0.000 2.173 364 K HA -0.146 4.174 4.320 0.000 0.000 0.207 364 K C 1.711 178.256 176.600 -0.091 0.000 1.046 364 K CA 1.659 57.904 56.287 -0.070 0.000 0.929 364 K CB -0.979 31.540 32.500 0.031 0.000 0.720 364 K HN 0.579 nan 8.250 nan 0.000 0.453 365 T N 1.469 115.981 114.554 -0.070 0.000 2.821 365 T HA -0.089 4.261 4.350 0.000 0.000 0.267 365 T C 1.814 176.379 174.700 -0.224 0.000 1.046 365 T CA 1.207 63.189 62.100 -0.198 0.000 1.139 365 T CB -0.022 68.581 68.868 -0.441 0.000 0.871 365 T HN 0.395 nan 8.240 nan 0.000 0.454 366 E N 0.740 120.853 120.200 -0.144 0.000 2.028 366 E HA -0.011 4.339 4.350 0.000 0.000 0.190 366 E C 2.171 178.722 176.600 -0.081 0.000 0.984 366 E CA 0.588 56.943 56.400 -0.075 0.000 0.800 366 E CB -0.290 29.422 29.700 0.020 0.000 0.758 366 E HN 0.203 nan 8.360 nan 0.000 0.448 367 L N 1.188 122.313 121.223 -0.163 0.000 2.043 367 L HA -0.149 4.191 4.340 0.000 0.000 0.212 367 L C 2.172 178.970 176.870 -0.120 0.000 1.075 367 L CA 2.383 57.089 54.840 -0.224 0.000 0.752 367 L CB -0.863 40.870 42.059 -0.543 0.000 0.891 367 L HN 0.137 nan 8.230 nan 0.000 0.432 368 G N -1.570 107.184 108.800 -0.078 0.000 2.418 368 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 368 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 368 G C 1.555 176.513 174.900 0.096 0.000 1.158 368 G CA 0.921 46.053 45.100 0.054 0.000 0.771 368 G HN 0.554 nan 8.290 nan 0.000 0.545 369 C N 0.222 119.540 119.300 0.031 0.000 2.440 369 C HA 0.131 4.591 4.460 0.000 0.000 0.278 369 C C 2.870 177.923 174.990 0.105 0.000 1.295 369 C CA 0.252 59.312 59.018 0.070 0.000 1.738 369 C CB -0.989 26.778 27.740 0.046 0.000 1.987 369 C HN 0.416 nan 8.230 nan 0.000 0.492 370 L N 0.285 121.544 121.223 0.061 0.000 2.027 370 L HA -0.140 4.200 4.340 0.000 0.000 0.206 370 L C 2.939 179.837 176.870 0.046 0.000 1.074 370 L CA 1.488 56.356 54.840 0.047 0.000 0.745 370 L CB -0.670 41.382 42.059 -0.011 0.000 0.898 370 L HN 0.349 nan 8.230 nan 0.000 0.433 371 R N -0.062 120.458 120.500 0.035 0.000 2.096 371 R HA -0.132 4.208 4.340 0.000 0.000 0.235 371 R C 2.323 178.748 176.300 0.208 0.000 1.127 371 R CA 1.305 57.420 56.100 0.025 0.000 0.968 371 R CB -0.468 29.767 30.300 -0.108 0.000 0.861 371 R HN 0.345 nan 8.270 nan 0.000 0.440 372 A N 1.140 124.121 122.820 0.270 0.000 1.972 372 A HA -0.127 4.193 4.320 0.000 0.000 0.219 372 A C 2.124 179.838 177.584 0.217 0.000 1.169 372 A CA 1.112 53.275 52.037 0.210 0.000 0.635 372 A CB -0.343 18.781 19.000 0.206 0.000 0.810 372 A HN 0.160 nan 8.150 nan 0.000 0.446 373 I N -0.850 119.833 120.570 0.189 0.000 2.233 373 I HA -0.182 3.988 4.170 0.000 0.000 0.243 373 I C 2.375 178.570 176.117 0.130 0.000 1.093 373 I CA 0.933 62.340 61.300 0.179 0.000 1.380 373 I CB -0.277 37.836 38.000 0.188 0.000 1.067 373 I HN 0.141 nan 8.210 nan 0.000 0.413 374 V N 0.788 120.745 119.914 0.071 0.000 2.282 374 V HA -0.324 3.796 4.120 0.000 0.000 0.249 374 V C 2.437 178.539 176.094 0.014 0.000 1.057 374 V CA 2.085 64.396 62.300 0.017 0.000 1.032 374 V CB -0.654 31.142 31.823 -0.046 0.000 0.645 374 V HN 0.386 nan 8.190 nan 0.000 0.447 375 L N -0.632 120.588 121.223 -0.004 0.000 2.012 375 L HA -0.072 4.268 4.340 0.000 0.000 0.210 375 L C 1.295 178.104 176.870 -0.102 0.000 1.073 375 L CA 1.824 56.607 54.840 -0.095 0.000 0.748 375 L CB -0.620 41.312 42.059 -0.212 0.000 0.891 375 L HN 0.276 nan 8.230 nan 0.000 0.431 376 F N 0.997 120.998 119.950 0.086 0.000 2.666 376 F HA 0.221 4.748 4.527 0.000 0.000 0.362 376 F C 0.568 176.391 175.800 0.038 0.000 1.190 376 F CA -0.562 57.479 58.000 0.068 0.000 1.328 376 F CB -1.298 37.712 39.000 0.016 0.000 1.682 376 F HN 0.148 nan 8.300 nan 0.000 0.623 377 N N 2.547 121.354 118.700 0.178 0.000 2.485 377 N HA 0.256 4.996 4.740 0.000 0.000 0.243 377 N C -2.079 173.494 175.510 0.106 0.000 0.987 377 N CA -2.510 50.610 53.050 0.117 0.000 0.940 377 N CB 1.386 39.917 38.487 0.073 0.000 1.122 377 N HN -0.047 nan 8.380 nan 0.000 0.509 378 P HA 0.078 nan 4.420 nan 0.000 0.236 378 P C 0.005 177.339 177.300 0.056 0.000 1.177 378 P CA 0.660 63.804 63.100 0.073 0.000 0.773 378 P CB 0.490 32.223 31.700 0.056 0.000 0.878 379 D N -0.776 119.655 120.400 0.052 0.000 2.355 379 D HA 0.019 4.659 4.640 0.000 0.000 0.218 379 D C 0.257 176.579 176.300 0.037 0.000 1.004 379 D CA 0.475 54.499 54.000 0.039 0.000 0.880 379 D CB -0.136 40.684 40.800 0.033 0.000 0.911 379 D HN 0.140 nan 8.370 nan 0.000 0.528 380 S N 2.076 117.803 115.700 0.045 0.000 2.546 380 S HA 0.063 4.533 4.470 0.000 0.000 0.290 380 S C 0.311 174.935 174.600 0.040 0.000 1.290 380 S CA -0.499 57.727 58.200 0.044 0.000 1.069 380 S CB 0.586 63.820 63.200 0.057 0.000 0.846 380 S HN 0.075 nan 8.310 nan 0.000 0.495 381 K N 1.495 121.916 120.400 0.034 0.000 2.401 381 K HA 0.510 4.830 4.320 0.000 0.000 0.278 381 K C 1.146 177.764 176.600 0.031 0.000 1.018 381 K CA 0.039 56.344 56.287 0.030 0.000 0.981 381 K CB -0.643 31.873 32.500 0.026 0.000 0.933 381 K HN 0.891 nan 8.250 nan 0.000 0.477 382 G N 0.375 109.191 108.800 0.027 0.000 2.157 382 G HA2 -0.230 3.730 3.960 0.000 0.000 0.239 382 G HA3 -0.230 3.730 3.960 0.000 0.000 0.239 382 G C -0.487 174.428 174.900 0.025 0.000 0.982 382 G CA -0.273 44.841 45.100 0.024 0.000 0.650 382 G HN 0.461 nan 8.290 nan 0.000 0.527 383 L N 1.653 122.893 121.223 0.029 0.000 2.490 383 L HA 0.505 4.845 4.340 0.000 0.000 0.274 383 L C 1.934 178.816 176.870 0.020 0.000 1.201 383 L CA 1.342 56.200 54.840 0.030 0.000 0.869 383 L CB 1.364 43.447 42.059 0.039 0.000 1.123 383 L HN 0.363 nan 8.230 nan 0.000 0.484 384 S N 3.656 119.365 115.700 0.015 0.000 2.377 384 S HA -0.024 4.446 4.470 0.000 0.000 0.223 384 S C 0.849 175.454 174.600 0.008 0.000 1.030 384 S CA 0.832 59.037 58.200 0.008 0.000 0.970 384 S CB -0.118 63.083 63.200 0.001 0.000 0.830 384 S HN 0.763 nan 8.310 nan 0.000 0.473 385 N N 0.520 119.226 118.700 0.009 0.000 2.716 385 N HA 0.370 5.110 4.740 0.000 0.000 0.253 385 N C -2.579 172.941 175.510 0.016 0.000 1.170 385 N CA -1.761 51.294 53.050 0.009 0.000 0.807 385 N CB 1.568 40.056 38.487 0.002 0.000 1.183 385 N HN 0.094 nan 8.380 nan 0.000 0.524 386 P HA -0.158 nan 4.420 nan 0.000 0.215 386 P C 1.184 178.495 177.300 0.019 0.000 1.157 386 P CA 1.148 64.264 63.100 0.027 0.000 0.874 386 P CB 0.265 31.980 31.700 0.024 0.000 0.790 387 A N -0.215 122.610 122.820 0.008 0.000 1.948 387 A HA -0.289 4.031 4.320 0.000 0.000 0.220 387 A C 2.324 179.897 177.584 -0.018 0.000 1.177 387 A CA 2.065 54.100 52.037 -0.003 0.000 0.636 387 A CB -1.379 17.619 19.000 -0.004 0.000 0.815 387 A HN 0.240 nan 8.150 nan 0.000 0.449 388 E N -0.409 119.783 120.200 -0.013 0.000 2.051 388 E HA -0.138 4.212 4.350 0.000 0.000 0.192 388 E C 1.818 178.392 176.600 -0.042 0.000 0.991 388 E CA 1.529 57.913 56.400 -0.026 0.000 0.799 388 E CB -0.107 29.588 29.700 -0.009 0.000 0.748 388 E HN 0.351 nan 8.360 nan 0.000 0.449 389 V N 0.865 120.782 119.914 0.005 0.000 2.453 389 V HA -0.198 3.922 4.120 0.000 0.000 0.247 389 V C 2.306 178.386 176.094 -0.024 0.000 1.048 389 V CA 1.948 64.276 62.300 0.047 0.000 1.049 389 V CB -0.541 31.368 31.823 0.143 0.000 0.672 389 V HN 0.325 nan 8.190 nan 0.000 0.457 390 E N 1.354 121.540 120.200 -0.023 0.000 2.038 390 E HA -0.244 4.106 4.350 0.000 0.000 0.195 390 E C 2.157 178.687 176.600 -0.117 0.000 1.000 390 E CA 1.960 58.334 56.400 -0.043 0.000 0.803 390 E CB -0.503 29.189 29.700 -0.013 0.000 0.750 390 E HN 0.487 nan 8.360 nan 0.000 0.448 391 A N 0.560 123.308 122.820 -0.120 0.000 1.908 391 A HA -0.161 4.159 4.320 0.000 0.000 0.218 391 A C 2.324 179.743 177.584 -0.275 0.000 1.181 391 A CA 1.629 53.571 52.037 -0.158 0.000 0.627 391 A CB -0.777 18.147 19.000 -0.126 0.000 0.818 391 A HN 0.381 nan 8.150 nan 0.000 0.445 392 L N -1.367 119.632 121.223 -0.374 0.000 2.217 392 L HA -0.097 4.243 4.340 0.000 0.000 0.211 392 L C 2.741 179.190 176.870 -0.703 0.000 1.107 392 L CA 1.328 55.765 54.840 -0.672 0.000 0.783 392 L CB -0.412 41.014 42.059 -1.056 0.000 0.919 392 L HN 0.476 nan 8.230 nan 0.000 0.442 393 R N 0.630 120.846 120.500 -0.473 0.000 2.090 393 R HA -0.148 4.192 4.340 0.000 0.000 0.228 393 R C 1.990 177.848 176.300 -0.738 0.000 1.110 393 R CA 1.298 57.150 56.100 -0.414 0.000 0.973 393 R CB 0.033 30.184 30.300 -0.248 0.000 0.869 393 R HN 0.401 nan 8.270 nan 0.000 0.440 394 E N 0.371 120.215 120.200 -0.593 0.000 2.106 394 E HA -0.163 4.187 4.350 0.000 0.000 0.192 394 E C 1.914 178.378 176.600 -0.227 0.000 0.984 394 E CA 1.130 57.252 56.400 -0.462 0.000 0.806 394 E CB 0.087 29.721 29.700 -0.109 0.000 0.750 394 E HN 0.330 nan 8.360 nan 0.000 0.458 395 K N 0.545 120.796 120.400 -0.248 0.000 2.113 395 K HA -0.155 4.165 4.320 0.000 0.000 0.208 395 K C 2.151 178.672 176.600 -0.131 0.000 1.047 395 K CA 1.417 57.590 56.287 -0.190 0.000 0.928 395 K CB -0.118 32.213 32.500 -0.282 0.000 0.716 395 K HN 0.019 nan 8.250 nan 0.000 0.446 396 V N 0.515 120.329 119.914 -0.168 0.000 2.427 396 V HA -0.233 3.887 4.120 0.000 0.000 0.248 396 V C 1.942 178.111 176.094 0.126 0.000 1.051 396 V CA 1.442 63.728 62.300 -0.024 0.000 1.048 396 V CB -0.749 31.091 31.823 0.029 0.000 0.666 396 V HN 0.165 nan 8.190 nan 0.000 0.456 397 Y N 1.335 121.694 120.300 0.097 0.000 2.053 397 Y HA -0.249 4.301 4.550 0.000 0.000 0.277 397 Y C 2.703 178.621 175.900 0.030 0.000 1.159 397 Y CA 1.096 59.313 58.100 0.195 0.000 1.125 397 Y CB -1.661 36.919 38.460 0.200 0.000 0.969 397 Y HN 0.199 nan 8.280 nan 0.000 0.492 398 A N -0.692 122.218 122.820 0.151 0.000 1.859 398 A HA -0.273 4.047 4.320 0.000 0.000 0.217 398 A C 2.647 180.202 177.584 -0.048 0.000 1.198 398 A CA 2.662 54.699 52.037 0.000 0.000 0.629 398 A CB -1.401 17.600 19.000 0.002 0.000 0.830 398 A HN 0.428 nan 8.150 nan 0.000 0.446 399 S N -1.011 114.688 115.700 -0.002 0.000 2.356 399 S HA -0.143 4.327 4.470 0.000 0.000 0.223 399 S C 1.925 176.553 174.600 0.047 0.000 1.032 399 S CA 1.525 59.736 58.200 0.018 0.000 1.005 399 S CB -0.472 62.740 63.200 0.020 0.000 0.867 399 S HN 0.475 nan 8.310 nan 0.000 0.449 400 L N 2.005 123.266 121.223 0.062 0.000 2.079 400 L HA -0.036 4.304 4.340 0.000 0.000 0.210 400 L C 2.208 179.064 176.870 -0.023 0.000 1.081 400 L CA 2.396 57.306 54.840 0.116 0.000 0.752 400 L CB -0.998 41.231 42.059 0.283 0.000 0.896 400 L HN 0.485 nan 8.230 nan 0.000 0.433 401 E N -0.755 119.176 120.200 -0.448 0.000 2.016 401 E HA -0.183 4.167 4.350 0.000 0.000 0.190 401 E C 2.189 178.653 176.600 -0.227 0.000 0.985 401 E CA 1.135 57.072 56.400 -0.772 0.000 0.802 401 E CB -0.284 28.712 29.700 -1.175 0.000 0.762 401 E HN 0.509 nan 8.360 nan 0.000 0.448 402 A N 0.501 123.245 122.820 -0.127 0.000 1.940 402 A HA -0.285 4.035 4.320 0.000 0.000 0.221 402 A C 2.155 179.804 177.584 0.107 0.000 1.190 402 A CA 2.023 54.059 52.037 -0.001 0.000 0.647 402 A CB -1.293 17.714 19.000 0.013 0.000 0.821 402 A HN 0.669 nan 8.150 nan 0.000 0.457 403 Y N 0.112 120.438 120.300 0.043 0.000 2.128 403 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 403 Y C 2.620 178.601 175.900 0.135 0.000 1.154 403 Y CA 1.799 59.975 58.100 0.126 0.000 1.149 403 Y CB -0.704 37.825 38.460 0.115 0.000 0.976 403 Y HN 0.404 nan 8.280 nan 0.000 0.505 404 C N 0.558 119.970 119.300 0.186 0.000 2.429 404 C HA -0.131 4.329 4.460 0.000 0.000 0.277 404 C C 2.663 177.692 174.990 0.064 0.000 1.262 404 C CA 1.371 60.477 59.018 0.146 0.000 1.733 404 C CB -1.090 26.755 27.740 0.175 0.000 2.010 404 C HN 0.555 nan 8.230 nan 0.000 0.483 405 K N 0.325 120.744 120.400 0.031 0.000 1.991 405 K HA -0.234 4.086 4.320 0.000 0.000 0.212 405 K C 2.087 178.697 176.600 0.017 0.000 1.049 405 K CA 2.206 58.510 56.287 0.027 0.000 0.932 405 K CB -0.389 32.120 32.500 0.014 0.000 0.717 405 K HN 0.720 nan 8.250 nan 0.000 0.441 406 H N 0.415 119.445 119.070 -0.066 0.000 2.321 406 H HA -0.106 4.450 4.556 0.000 0.000 0.300 406 H C 1.834 177.064 175.328 -0.162 0.000 1.087 406 H CA 2.278 58.266 56.048 -0.100 0.000 1.319 406 H CB -0.040 29.661 29.762 -0.102 0.000 1.379 406 H HN -0.033 nan 8.280 nan 0.000 0.501 407 K N -0.454 119.420 120.400 -0.876 0.000 2.228 407 K HA 0.004 4.324 4.320 0.000 0.000 0.202 407 K C -0.089 176.056 176.600 -0.758 0.000 1.051 407 K CA 0.893 56.535 56.287 -1.076 0.000 0.960 407 K CB 0.058 31.846 32.500 -1.187 0.000 0.743 407 K HN 0.522 nan 8.250 nan 0.000 0.458 408 Y N -0.178 119.941 120.300 -0.302 0.000 2.577 408 Y HA 0.267 4.817 4.550 0.000 0.000 0.307 408 Y C -1.950 173.895 175.900 -0.092 0.000 0.940 408 Y CA -1.689 56.320 58.100 -0.151 0.000 1.132 408 Y CB 1.256 39.663 38.460 -0.089 0.000 1.184 408 Y HN 0.065 nan 8.280 nan 0.000 0.611 409 P HA -0.186 nan 4.420 nan 0.000 0.223 409 P C 0.663 177.979 177.300 0.027 0.000 1.144 409 P CA 1.464 64.572 63.100 0.012 0.000 0.783 409 P CB 0.502 32.194 31.700 -0.013 0.000 0.771 410 E N -0.045 120.175 120.200 0.033 0.000 2.152 410 E HA -0.086 4.264 4.350 0.000 0.000 0.192 410 E C 0.646 177.276 176.600 0.050 0.000 0.983 410 E CA 0.582 57.004 56.400 0.036 0.000 0.818 410 E CB -0.095 29.624 29.700 0.032 0.000 0.758 410 E HN 0.507 nan 8.360 nan 0.000 0.467 411 Q N 0.975 120.822 119.800 0.079 0.000 2.465 411 Q HA 0.121 4.461 4.340 0.000 0.000 0.237 411 Q C -2.075 173.960 176.000 0.058 0.000 1.051 411 Q CA -1.579 54.262 55.803 0.064 0.000 0.874 411 Q CB 1.224 30.001 28.738 0.065 0.000 1.207 411 Q HN 0.040 nan 8.270 nan 0.000 0.508 412 P HA -0.014 nan 4.420 nan 0.000 0.236 412 P C 0.827 178.160 177.300 0.055 0.000 1.177 412 P CA 0.543 63.671 63.100 0.048 0.000 0.773 412 P CB 0.452 32.173 31.700 0.035 0.000 0.878 413 G N -0.621 108.203 108.800 0.040 0.000 3.277 413 G HA2 -0.002 3.958 3.960 0.000 0.000 0.243 413 G HA3 -0.002 3.958 3.960 0.000 0.000 0.243 413 G C 1.449 176.365 174.900 0.027 0.000 1.107 413 G CA -0.203 44.916 45.100 0.032 0.000 0.771 413 G HN 0.127 nan 8.290 nan 0.000 0.544 414 R N -0.379 120.142 120.500 0.036 0.000 2.066 414 R HA -0.066 4.274 4.340 0.000 0.000 0.232 414 R C 2.020 178.355 176.300 0.059 0.000 1.131 414 R CA 1.164 57.261 56.100 -0.003 0.000 0.955 414 R CB -0.379 29.870 30.300 -0.085 0.000 0.851 414 R HN 0.262 nan 8.270 nan 0.000 0.432 415 F N 1.275 121.206 119.950 -0.031 0.000 2.043 415 F HA -0.228 4.299 4.527 0.000 0.000 0.297 415 F C 2.099 177.881 175.800 -0.030 0.000 1.121 415 F CA 1.730 59.724 58.000 -0.011 0.000 1.199 415 F CB -1.038 37.967 39.000 0.008 0.000 0.968 415 F HN 0.125 nan 8.300 nan 0.000 0.478 416 A N -0.177 122.519 122.820 -0.205 0.000 1.940 416 A HA -0.277 4.043 4.320 0.000 0.000 0.219 416 A C 2.351 179.805 177.584 -0.218 0.000 1.176 416 A CA 2.026 53.880 52.037 -0.305 0.000 0.631 416 A CB -0.935 17.980 19.000 -0.142 0.000 0.814 416 A HN 0.524 nan 8.150 nan 0.000 0.446 417 K N -0.583 119.742 120.400 -0.125 0.000 2.148 417 K HA -0.011 4.309 4.320 0.000 0.000 0.204 417 K C 1.807 178.343 176.600 -0.107 0.000 1.050 417 K CA 1.023 57.251 56.287 -0.098 0.000 0.942 417 K CB -0.250 32.211 32.500 -0.067 0.000 0.724 417 K HN 0.516 nan 8.250 nan 0.000 0.446 418 L N 0.656 121.811 121.223 -0.112 0.000 2.027 418 L HA -0.172 4.168 4.340 0.000 0.000 0.206 418 L C 2.274 179.071 176.870 -0.122 0.000 1.074 418 L CA 0.953 55.741 54.840 -0.087 0.000 0.745 418 L CB -0.385 41.659 42.059 -0.026 0.000 0.898 418 L HN 0.190 nan 8.230 nan 0.000 0.433 419 L N -0.358 120.736 121.223 -0.216 0.000 2.042 419 L HA -0.246 4.094 4.340 0.000 0.000 0.210 419 L C 2.369 179.147 176.870 -0.154 0.000 1.076 419 L CA 1.281 55.991 54.840 -0.216 0.000 0.749 419 L CB -0.527 41.305 42.059 -0.378 0.000 0.893 419 L HN 0.313 nan 8.230 nan 0.000 0.432 420 L N -0.539 120.592 121.223 -0.152 0.000 2.633 420 L HA -0.113 4.227 4.340 0.000 0.000 0.235 420 L C 2.449 179.265 176.870 -0.090 0.000 1.163 420 L CA 0.216 54.988 54.840 -0.113 0.000 0.859 420 L CB -0.395 41.601 42.059 -0.105 0.000 0.973 420 L HN 0.202 nan 8.230 nan 0.000 0.451 421 R N -0.296 120.150 120.500 -0.089 0.000 2.200 421 R HA 0.076 4.416 4.340 0.000 0.000 0.208 421 R C 2.040 178.292 176.300 -0.081 0.000 1.033 421 R CA 0.723 56.776 56.100 -0.080 0.000 1.000 421 R CB -0.314 29.941 30.300 -0.075 0.000 0.906 421 R HN 0.392 nan 8.270 nan 0.000 0.462 422 L N 0.593 121.769 121.223 -0.077 0.000 2.109 422 L HA -0.061 4.279 4.340 0.000 0.000 0.207 422 L C -0.667 176.163 176.870 -0.067 0.000 1.086 422 L CA 1.050 55.849 54.840 -0.068 0.000 0.760 422 L CB -1.294 40.736 42.059 -0.047 0.000 0.910 422 L HN 0.057 nan 8.230 nan 0.000 0.437 423 P HA -0.149 nan 4.420 nan 0.000 0.217 423 P C 1.502 178.764 177.300 -0.063 0.000 1.150 423 P CA 1.627 64.692 63.100 -0.059 0.000 0.832 423 P CB 0.044 31.710 31.700 -0.056 0.000 0.787 424 A N -0.642 122.136 122.820 -0.069 0.000 1.930 424 A HA -0.164 4.156 4.320 0.000 0.000 0.217 424 A C 2.118 179.649 177.584 -0.088 0.000 1.175 424 A CA 1.301 53.294 52.037 -0.072 0.000 0.627 424 A CB -1.628 17.329 19.000 -0.072 0.000 0.815 424 A HN 0.138 nan 8.150 nan 0.000 0.443 425 L N -0.126 121.038 121.223 -0.099 0.000 2.012 425 L HA -0.144 4.196 4.340 0.000 0.000 0.210 425 L C 2.413 179.213 176.870 -0.117 0.000 1.073 425 L CA 2.547 57.313 54.840 -0.122 0.000 0.748 425 L CB -0.673 41.310 42.059 -0.127 0.000 0.891 425 L HN 0.425 nan 8.230 nan 0.000 0.431 426 R N -0.667 119.776 120.500 -0.095 0.000 2.083 426 R HA -0.118 4.222 4.340 0.000 0.000 0.237 426 R C 2.329 178.578 176.300 -0.085 0.000 1.137 426 R CA 2.086 58.133 56.100 -0.089 0.000 0.951 426 R CB -0.878 29.382 30.300 -0.066 0.000 0.851 426 R HN 0.432 nan 8.270 nan 0.000 0.434 427 S N -0.060 115.596 115.700 -0.073 0.000 2.383 427 S HA -0.032 4.438 4.470 0.000 0.000 0.227 427 S C 1.864 176.423 174.600 -0.069 0.000 1.026 427 S CA 1.355 59.517 58.200 -0.062 0.000 0.981 427 S CB -0.240 62.929 63.200 -0.051 0.000 0.818 427 S HN 0.298 nan 8.310 nan 0.000 0.472 428 I N 1.268 121.789 120.570 -0.082 0.000 2.226 428 I HA -0.146 4.024 4.170 0.000 0.000 0.245 428 I C 2.658 178.714 176.117 -0.102 0.000 1.100 428 I CA 1.167 62.415 61.300 -0.087 0.000 1.374 428 I CB -0.761 37.176 38.000 -0.105 0.000 1.057 428 I HN 0.365 nan 8.210 nan 0.000 0.413 429 G N 0.864 109.586 108.800 -0.130 0.000 2.422 429 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 429 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 429 G C 1.693 176.504 174.900 -0.148 0.000 1.146 429 G CA 0.540 45.538 45.100 -0.170 0.000 0.769 429 G HN 0.283 nan 8.290 nan 0.000 0.547 430 L N -0.491 120.667 121.223 -0.108 0.000 2.179 430 L HA 0.083 4.423 4.340 0.000 0.000 0.208 430 L C 2.793 179.628 176.870 -0.059 0.000 1.096 430 L CA 0.873 55.664 54.840 -0.081 0.000 0.779 430 L CB -0.114 41.908 42.059 -0.062 0.000 0.922 430 L HN 0.137 nan 8.230 nan 0.000 0.443 431 K N -0.943 119.425 120.400 -0.054 0.000 2.296 431 K HA -0.031 4.289 4.320 0.000 0.000 0.200 431 K C 1.811 178.393 176.600 -0.030 0.000 1.048 431 K CA 0.656 56.922 56.287 -0.034 0.000 0.966 431 K CB -0.124 32.359 32.500 -0.028 0.000 0.754 431 K HN 0.278 nan 8.250 nan 0.000 0.466 432 C N 1.385 120.656 119.300 -0.048 0.000 2.511 432 C HA 0.156 4.616 4.460 0.000 0.000 0.277 432 C C 0.829 175.803 174.990 -0.026 0.000 1.451 432 C CA -0.148 58.848 59.018 -0.035 0.000 1.735 432 C CB -1.579 26.128 27.740 -0.055 0.000 1.704 432 C HN 0.236 nan 8.230 nan 0.000 0.571 451 F N 1.580 121.527 119.950 -0.005 0.000 2.128 451 F HA 0.195 4.722 4.527 0.000 0.000 0.295 451 F C 2.321 178.119 175.800 -0.004 0.000 1.100 451 F CA 0.855 58.852 58.000 -0.005 0.000 1.260 451 F CB -0.267 38.729 39.000 -0.005 0.000 1.009 451 F HN 0.268 nan 8.300 nan 0.000 0.476 452 L N -0.062 121.291 121.223 0.216 0.000 2.012 452 L HA -0.246 4.094 4.340 0.000 0.000 0.210 452 L C 2.412 179.322 176.870 0.067 0.000 1.073 452 L CA 1.732 56.639 54.840 0.111 0.000 0.748 452 L CB -0.892 41.217 42.059 0.084 0.000 0.891 452 L HN 0.185 nan 8.230 nan 0.000 0.431 453 M N 0.015 119.644 119.600 0.049 0.000 2.108 453 M HA -0.180 4.300 4.480 0.000 0.000 0.261 453 M C 2.274 178.578 176.300 0.008 0.000 1.066 453 M CA 2.470 57.781 55.300 0.017 0.000 1.107 453 M CB -0.901 31.697 32.600 -0.002 0.000 1.356 453 M HN 0.403 nan 8.290 nan 0.000 0.406 454 E N -0.368 119.833 120.200 0.003 0.000 2.047 454 E HA -0.215 4.135 4.350 0.000 0.000 0.191 454 E C 2.062 178.673 176.600 0.019 0.000 0.987 454 E CA 1.793 58.190 56.400 -0.004 0.000 0.799 454 E CB -1.111 28.573 29.700 -0.027 0.000 0.752 454 E HN 0.749 nan 8.360 nan 0.000 0.449 455 M N -0.609 119.017 119.600 0.044 0.000 2.159 455 M HA -0.072 4.408 4.480 0.000 0.000 0.263 455 M C 2.256 178.573 176.300 0.027 0.000 1.063 455 M CA 1.286 56.612 55.300 0.043 0.000 1.110 455 M CB -0.007 32.628 32.600 0.059 0.000 1.374 455 M HN 0.390 nan 8.290 nan 0.000 0.411 456 L N 0.953 122.191 121.223 0.025 0.000 2.056 456 L HA -0.125 4.215 4.340 0.000 0.000 0.207 456 L C 2.746 179.622 176.870 0.011 0.000 1.078 456 L CA 2.632 57.482 54.840 0.017 0.000 0.749 456 L CB -1.472 40.597 42.059 0.016 0.000 0.901 456 L HN 0.449 nan 8.230 nan 0.000 0.433 457 E N -0.237 119.968 120.200 0.008 0.000 2.046 457 E HA 0.124 4.474 4.350 0.000 0.000 0.190 457 E C 1.470 178.073 176.600 0.004 0.000 0.982 457 E CA 0.830 57.232 56.400 0.003 0.000 0.800 457 E CB -1.030 28.668 29.700 -0.003 0.000 0.756 457 E HN 0.641 nan 8.360 nan 0.000 0.449 458 A N 0.000 122.823 122.820 0.006 0.000 2.254 458 A HA 0.000 4.320 4.320 0.000 0.000 0.244 458 A CA 0.000 52.041 52.037 0.006 0.000 0.836 458 A CB 0.000 19.006 19.000 0.009 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486