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 3lok_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGX XGEVWMGTWN GTTRVAIKTL KXXXXXXXXX DATA SEQUENCE XXXXXXMKKL RHEKLVQLYA VVSEEPIYIV MEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE XXXXXXXXXX XXXXXXXPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.297 176.300 -0.004 0.000 2.045 258 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 258 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 259 A N 0.124 122.890 122.820 -0.090 0.000 2.248 259 A HA 0.019 4.339 4.320 -0.001 0.000 0.210 259 A C 1.269 178.945 177.584 0.153 0.000 1.174 259 A CA 0.288 52.321 52.037 -0.007 0.000 0.750 259 A CB -1.023 17.935 19.000 -0.069 0.000 0.780 259 A HN 0.638 nan 8.150 nan 0.000 0.478 260 W N 0.026 121.346 121.300 0.034 0.000 2.381 260 W HA -0.056 4.604 4.660 -0.001 0.000 0.301 260 W C 1.072 177.590 176.519 -0.002 0.000 1.205 260 W CA 0.328 57.681 57.345 0.013 0.000 1.285 260 W CB 0.097 29.553 29.460 -0.006 0.000 1.133 260 W HN 0.326 nan 8.180 nan 0.000 0.521 261 E N 1.647 122.003 120.200 0.261 0.000 2.417 261 E HA 0.070 4.419 4.350 -0.001 0.000 0.261 261 E C -0.402 176.274 176.600 0.125 0.000 1.000 261 E CA 0.293 56.776 56.400 0.139 0.000 0.919 261 E CB -0.033 29.729 29.700 0.104 0.000 0.955 261 E HN 0.188 nan 8.360 nan 0.000 0.455 262 I N 1.690 122.307 120.570 0.079 0.000 2.846 262 I HA 0.698 4.867 4.170 -0.001 0.000 0.307 262 I C -2.341 173.804 176.117 0.047 0.000 1.053 262 I CA -2.791 58.570 61.300 0.102 0.000 1.050 262 I CB 2.135 40.206 38.000 0.119 0.000 1.239 262 I HN 0.321 nan 8.210 nan 0.000 0.439 263 P HA 0.370 nan 4.420 nan 0.000 0.282 263 P C -0.186 177.094 177.300 -0.033 0.000 1.249 263 P CA -0.541 62.565 63.100 0.009 0.000 0.806 263 P CB 1.233 32.945 31.700 0.020 0.000 0.984 264 R N 1.439 121.885 120.500 -0.091 0.000 2.170 264 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 264 R C 1.828 178.043 176.300 -0.141 0.000 1.145 264 R CA 1.437 57.428 56.100 -0.181 0.000 0.984 264 R CB -0.266 29.913 30.300 -0.202 0.000 0.869 264 R HN 0.623 nan 8.270 nan 0.000 0.455 265 E N 0.975 121.132 120.200 -0.072 0.000 2.285 265 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 265 E C 1.455 178.044 176.600 -0.017 0.000 0.997 265 E CA 1.353 57.722 56.400 -0.050 0.000 0.845 265 E CB -0.160 29.520 29.700 -0.033 0.000 0.782 265 E HN 0.290 nan 8.360 nan 0.000 0.491 266 S N 0.602 116.317 115.700 0.026 0.000 2.500 266 S HA 0.017 4.486 4.470 -0.001 0.000 0.239 266 S C 1.165 175.854 174.600 0.148 0.000 0.989 266 S CA 0.228 58.492 58.200 0.106 0.000 0.951 266 S CB -0.371 62.963 63.200 0.223 0.000 0.759 266 S HN 0.155 nan 8.310 nan 0.000 0.523 267 L N 1.327 122.576 121.223 0.043 0.000 2.325 267 L HA 0.731 5.070 4.340 -0.001 0.000 0.278 267 L C 0.490 177.339 176.870 -0.034 0.000 1.023 267 L CA -0.606 54.239 54.840 0.009 0.000 0.811 267 L CB 1.719 43.708 42.059 -0.117 0.000 1.249 267 L HN 0.235 nan 8.230 nan 0.000 0.431 268 R N 3.620 124.115 120.500 -0.008 0.000 2.721 268 R HA 0.454 4.793 4.340 -0.001 0.000 0.272 268 R C -1.263 175.022 176.300 -0.025 0.000 1.721 268 R CA -0.715 55.367 56.100 -0.030 0.000 1.325 268 R CB 0.128 30.427 30.300 -0.002 0.000 1.271 268 R HN 0.455 nan 8.270 nan 0.000 0.556 269 L N 2.189 123.337 121.223 -0.125 0.000 2.742 269 L HA 0.124 4.464 4.340 -0.001 0.000 0.275 269 L C 1.249 178.161 176.870 0.070 0.000 1.141 269 L CA 0.676 55.415 54.840 -0.169 0.000 0.987 269 L CB 0.359 41.893 42.059 -0.875 0.000 1.319 269 L HN 0.763 nan 8.230 nan 0.000 0.478 270 E N 1.651 122.036 120.200 0.309 0.000 2.166 270 E HA 0.135 4.485 4.350 -0.001 0.000 0.192 270 E C -0.379 176.463 176.600 0.403 0.000 0.967 270 E CA 0.454 57.031 56.400 0.296 0.000 0.840 270 E CB 0.595 30.383 29.700 0.146 0.000 0.795 270 E HN 0.353 nan 8.360 nan 0.000 0.470 271 V N 0.820 120.996 119.914 0.436 0.000 2.655 271 V HA 0.098 4.218 4.120 -0.001 0.000 0.301 271 V C -0.347 175.502 176.094 -0.408 0.000 1.082 271 V CA -0.951 61.368 62.300 0.031 0.000 0.899 271 V CB 1.754 33.590 31.823 0.021 0.000 1.014 271 V HN -0.146 nan 8.190 nan 0.000 0.429 272 K N 2.965 122.752 120.400 -1.022 0.000 2.187 272 K HA 0.559 4.879 4.320 -0.001 0.000 0.247 272 K C 0.440 176.730 176.600 -0.516 0.000 1.019 272 K CA 0.399 55.943 56.287 -1.239 0.000 0.893 272 K CB 0.929 32.790 32.500 -1.065 0.000 1.025 272 K HN 0.691 nan 8.250 nan 0.000 0.500 273 L N -0.558 120.436 121.223 -0.381 0.000 2.718 273 L HA 0.362 4.701 4.340 -0.001 0.000 0.247 273 L C 1.218 178.018 176.870 -0.116 0.000 1.028 273 L CA 0.372 55.110 54.840 -0.169 0.000 1.031 273 L CB 1.062 43.077 42.059 -0.075 0.000 1.910 273 L HN 0.908 nan 8.230 nan 0.000 0.526 274 G N 0.456 109.186 108.800 -0.117 0.000 2.665 274 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.220 274 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.220 274 G C -0.630 174.195 174.900 -0.124 0.000 1.002 274 G CA -0.523 44.485 45.100 -0.153 0.000 0.893 274 G HN 0.074 nan 8.290 nan 0.000 0.586 275 Q N 0.004 119.754 119.800 -0.083 0.000 2.274 275 Q HA 0.713 5.052 4.340 -0.001 0.000 0.268 275 Q C 0.145 176.120 176.000 -0.041 0.000 1.015 275 Q CA 0.624 56.393 55.803 -0.056 0.000 0.775 275 Q CB 1.911 30.613 28.738 -0.060 0.000 1.256 275 Q HN 1.439 nan 8.270 nan 0.000 0.442 280 E N -0.194 120.037 120.200 0.051 0.000 2.440 280 E HA 0.791 5.140 4.350 -0.001 0.000 0.263 280 E C -1.095 175.595 176.600 0.149 0.000 0.938 280 E CA -1.195 55.277 56.400 0.120 0.000 0.831 280 E CB 3.080 32.957 29.700 0.296 0.000 1.456 280 E HN 0.293 nan 8.360 nan 0.000 0.427 281 V N 1.096 121.089 119.914 0.131 0.000 2.567 281 V HA 0.340 4.459 4.120 -0.001 0.000 0.298 281 V C -1.656 174.504 176.094 0.110 0.000 1.047 281 V CA -0.783 61.609 62.300 0.154 0.000 0.880 281 V CB 0.805 32.663 31.823 0.059 0.000 1.009 281 V HN 0.570 nan 8.190 nan 0.000 0.429 282 W N 3.925 125.250 121.300 0.042 0.000 2.781 282 W HA 0.773 5.433 4.660 -0.001 0.000 0.345 282 W C 0.159 176.717 176.519 0.066 0.000 1.085 282 W CA -0.873 56.503 57.345 0.052 0.000 1.198 282 W CB 1.929 31.417 29.460 0.046 0.000 1.423 282 W HN 0.583 nan 8.180 nan 0.000 0.532 283 M N 2.543 122.297 119.600 0.257 0.000 2.250 283 M HA 0.786 5.266 4.480 -0.001 0.000 0.344 283 M C 0.158 176.520 176.300 0.104 0.000 1.150 283 M CA 0.748 56.086 55.300 0.064 0.000 1.147 283 M CB 0.899 33.427 32.600 -0.120 0.000 1.498 283 M HN 0.557 nan 8.290 nan 0.000 0.461 284 G N 1.522 110.319 108.800 -0.005 0.000 2.570 284 G HA2 0.571 4.531 3.960 -0.001 0.000 0.310 284 G HA3 0.571 4.531 3.960 -0.001 0.000 0.310 284 G C -1.702 173.212 174.900 0.024 0.000 1.266 284 G CA -0.669 44.460 45.100 0.049 0.000 0.825 284 G HN 0.705 nan 8.290 nan 0.000 0.483 285 T N -0.167 114.427 114.554 0.067 0.000 2.893 285 T HA 0.535 4.885 4.350 -0.001 0.000 0.291 285 T C -1.881 172.937 174.700 0.197 0.000 1.028 285 T CA -0.190 61.969 62.100 0.098 0.000 0.995 285 T CB 2.262 71.161 68.868 0.051 0.000 1.051 285 T HN 0.598 nan 8.240 nan 0.000 0.470 286 W N 4.213 125.512 121.300 -0.002 0.000 2.600 286 W HA 0.535 5.194 4.660 -0.001 0.000 0.325 286 W C -0.067 176.439 176.519 -0.021 0.000 1.034 286 W CA -0.678 56.664 57.345 -0.004 0.000 1.226 286 W CB -0.197 29.277 29.460 0.024 0.000 1.379 286 W HN 0.785 nan 8.180 nan 0.000 0.466 287 N N 1.825 120.509 118.700 -0.026 0.000 1.673 287 N HA -0.232 4.508 4.740 -0.001 0.000 0.120 287 N C 0.987 176.448 175.510 -0.082 0.000 0.843 287 N CA 1.829 54.781 53.050 -0.163 0.000 0.859 287 N CB -1.338 36.904 38.487 -0.408 0.000 0.883 287 N HN 0.752 nan 8.380 nan 0.000 0.676 288 G N -1.497 107.240 108.800 -0.105 0.000 2.572 288 G HA2 0.020 3.979 3.960 -0.001 0.000 0.216 288 G HA3 0.020 3.979 3.960 -0.001 0.000 0.216 288 G C 1.117 175.985 174.900 -0.054 0.000 1.133 288 G CA 1.921 46.983 45.100 -0.062 0.000 0.791 288 G HN 0.842 nan 8.290 nan 0.000 0.538 289 T N -3.703 110.800 114.554 -0.084 0.000 3.009 289 T HA 0.185 4.534 4.350 -0.001 0.000 0.267 289 T C 0.475 175.142 174.700 -0.056 0.000 0.942 289 T CA 0.189 62.244 62.100 -0.075 0.000 0.883 289 T CB 0.656 69.459 68.868 -0.109 0.000 1.192 289 T HN 0.005 nan 8.240 nan 0.000 0.524 290 T N 2.375 116.904 114.554 -0.042 0.000 2.788 290 T HA 0.538 4.887 4.350 -0.001 0.000 0.296 290 T C -0.306 174.474 174.700 0.132 0.000 1.009 290 T CA -0.674 61.444 62.100 0.031 0.000 0.949 290 T CB 2.022 70.890 68.868 0.000 0.000 0.946 290 T HN 0.265 nan 8.240 nan 0.000 0.453 291 R N 2.614 123.175 120.500 0.103 0.000 2.570 291 R HA 0.408 4.748 4.340 -0.001 0.000 0.277 291 R C -0.131 176.269 176.300 0.166 0.000 1.039 291 R CA -0.013 56.123 56.100 0.060 0.000 1.065 291 R CB 0.076 30.379 30.300 0.005 0.000 0.964 291 R HN 0.634 nan 8.270 nan 0.000 0.428 292 V N -0.017 119.951 119.914 0.090 0.000 3.232 292 V HA 0.853 4.973 4.120 -0.001 0.000 0.303 292 V C -1.260 174.921 176.094 0.145 0.000 1.311 292 V CA -0.973 61.459 62.300 0.220 0.000 1.061 292 V CB 1.830 33.828 31.823 0.292 0.000 1.085 292 V HN 0.866 nan 8.190 nan 0.000 0.447 293 A N 2.059 125.010 122.820 0.218 0.000 2.330 293 A HA 0.949 5.268 4.320 -0.001 0.000 0.327 293 A C -0.738 176.924 177.584 0.130 0.000 1.155 293 A CA -0.672 51.501 52.037 0.227 0.000 0.803 293 A CB 0.765 19.923 19.000 0.263 0.000 1.208 293 A HN 0.983 nan 8.150 nan 0.000 0.477 294 I N 1.695 122.364 120.570 0.165 0.000 2.418 294 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 294 I C -0.067 176.131 176.117 0.135 0.000 1.008 294 I CA -0.378 61.000 61.300 0.129 0.000 1.104 294 I CB 2.008 40.100 38.000 0.153 0.000 1.264 294 I HN 0.659 nan 8.210 nan 0.000 0.438 295 K N 4.670 125.104 120.400 0.057 0.000 2.182 295 K HA 0.678 4.997 4.320 -0.001 0.000 0.262 295 K C -0.487 176.073 176.600 -0.065 0.000 0.957 295 K CA -0.390 55.920 56.287 0.038 0.000 0.842 295 K CB 1.444 33.978 32.500 0.057 0.000 1.099 295 K HN 0.756 nan 8.250 nan 0.000 0.438 296 T N -0.784 113.709 114.554 -0.101 0.000 2.932 296 T HA 0.796 5.146 4.350 -0.001 0.000 0.289 296 T C -0.218 174.386 174.700 -0.161 0.000 1.039 296 T CA -0.956 60.983 62.100 -0.267 0.000 1.024 296 T CB 1.249 69.874 68.868 -0.406 0.000 1.090 296 T HN 0.410 nan 8.240 nan 0.000 0.496 297 L N 0.421 121.532 121.223 -0.187 0.000 2.271 297 L HA 1.046 5.385 4.340 -0.001 0.000 0.265 297 L C 0.354 177.170 176.870 -0.090 0.000 1.013 297 L CA -1.462 53.318 54.840 -0.102 0.000 0.820 297 L CB -0.099 41.917 42.059 -0.072 0.000 1.352 297 L HN 1.125 nan 8.230 nan 0.000 0.443 315 K N -1.646 118.714 120.400 -0.066 0.000 4.558 315 K HA 0.623 4.942 4.320 -0.001 0.000 0.575 315 K C -0.613 176.104 176.600 0.194 0.000 1.033 315 K CA -0.569 55.748 56.287 0.051 0.000 0.923 315 K CB 0.356 32.823 32.500 -0.056 0.000 1.661 315 K HN 0.918 nan 8.250 nan 0.000 0.735 316 K N 0.948 121.441 120.400 0.155 0.000 3.006 316 K HA 0.567 4.886 4.320 -0.001 0.000 0.262 316 K C 0.085 176.771 176.600 0.143 0.000 1.289 316 K CA 0.244 56.627 56.287 0.160 0.000 1.245 316 K CB -0.527 32.056 32.500 0.137 0.000 1.614 316 K HN 0.415 nan 8.250 nan 0.000 0.322 317 L N 1.429 122.730 121.223 0.130 0.000 2.514 317 L HA 0.374 4.714 4.340 -0.001 0.000 0.257 317 L C -0.587 176.371 176.870 0.147 0.000 1.101 317 L CA -0.534 54.404 54.840 0.162 0.000 0.911 317 L CB 1.556 43.610 42.059 -0.009 0.000 1.162 317 L HN 0.562 nan 8.230 nan 0.000 0.477 318 R N 2.527 123.132 120.500 0.175 0.000 2.494 318 R HA 0.601 4.941 4.340 -0.001 0.000 0.305 318 R C -1.397 174.771 176.300 -0.220 0.000 0.959 318 R CA -0.435 55.677 56.100 0.021 0.000 0.864 318 R CB 1.284 31.634 30.300 0.083 0.000 1.159 318 R HN 0.480 nan 8.270 nan 0.000 0.446 319 H N 2.533 121.376 119.070 -0.379 0.000 3.136 319 H HA -0.019 4.537 4.556 -0.001 0.000 0.313 319 H C -0.470 174.700 175.328 -0.263 0.000 1.103 319 H CA -0.341 55.399 56.048 -0.513 0.000 1.437 319 H CB 1.717 30.834 29.762 -1.075 0.000 2.063 319 H HN 0.917 nan 8.280 nan 0.000 0.495 320 E N 2.264 122.218 120.200 -0.411 0.000 2.284 320 E HA -0.170 4.180 4.350 -0.001 0.000 0.200 320 E C 0.395 177.005 176.600 0.016 0.000 1.008 320 E CA 1.073 57.370 56.400 -0.172 0.000 0.829 320 E CB 0.369 29.921 29.700 -0.245 0.000 0.744 320 E HN 0.311 nan 8.360 nan 0.000 0.491 321 K N -0.269 120.278 120.400 0.245 0.000 2.387 321 K HA 0.163 4.483 4.320 -0.001 0.000 0.203 321 K C -0.365 176.267 176.600 0.054 0.000 1.030 321 K CA -0.153 56.220 56.287 0.143 0.000 1.099 321 K CB 0.676 33.265 32.500 0.149 0.000 0.863 321 K HN 0.011 nan 8.250 nan 0.000 0.529 322 L N 0.901 122.147 121.223 0.039 0.000 2.309 322 L HA 0.264 4.604 4.340 -0.001 0.000 0.282 322 L C -0.176 176.677 176.870 -0.029 0.000 1.036 322 L CA -0.778 54.056 54.840 -0.010 0.000 0.806 322 L CB 1.719 43.755 42.059 -0.039 0.000 1.220 322 L HN -0.190 nan 8.230 nan 0.000 0.429 323 V N 3.476 123.371 119.914 -0.032 0.000 2.470 323 V HA 0.262 4.382 4.120 -0.001 0.000 0.276 323 V C 0.087 176.080 176.094 -0.169 0.000 1.040 323 V CA -0.471 61.780 62.300 -0.082 0.000 1.008 323 V CB 1.099 32.889 31.823 -0.055 0.000 0.990 323 V HN 0.863 nan 8.190 nan 0.000 0.477 324 Q N 4.557 124.230 119.800 -0.212 0.000 2.314 324 Q HA 0.380 4.719 4.340 -0.001 0.000 0.258 324 Q C -0.672 175.042 176.000 -0.477 0.000 0.954 324 Q CA -0.023 55.625 55.803 -0.258 0.000 0.890 324 Q CB 1.294 29.965 28.738 -0.111 0.000 1.210 324 Q HN 0.932 nan 8.270 nan 0.000 0.410 325 L N 4.744 125.707 121.223 -0.433 0.000 2.319 325 L HA 0.164 4.503 4.340 -0.001 0.000 0.280 325 L C -0.507 176.081 176.870 -0.469 0.000 1.099 325 L CA 0.413 54.920 54.840 -0.555 0.000 0.828 325 L CB 0.333 42.008 42.059 -0.639 0.000 1.150 325 L HN 0.721 nan 8.230 nan 0.000 0.442 326 Y N 4.209 124.251 120.300 -0.430 0.000 2.353 326 Y HA 0.611 5.160 4.550 -0.001 0.000 0.294 326 Y C 0.962 176.546 175.900 -0.526 0.000 1.135 326 Y CA 0.003 57.876 58.100 -0.378 0.000 1.176 326 Y CB -0.293 37.928 38.460 -0.398 0.000 1.124 326 Y HN 0.669 nan 8.280 nan 0.000 0.537 327 A N -0.566 121.981 122.820 -0.456 0.000 2.610 327 A HA 0.710 5.029 4.320 -0.001 0.000 0.291 327 A C -1.658 175.732 177.584 -0.322 0.000 1.086 327 A CA -0.339 51.464 52.037 -0.391 0.000 0.677 327 A CB 0.983 19.598 19.000 -0.642 0.000 1.278 327 A HN 0.044 nan 8.150 nan 0.000 0.414 328 V N -1.621 118.189 119.914 -0.174 0.000 2.925 328 V HA 0.847 4.967 4.120 -0.001 0.000 0.311 328 V C -0.805 175.268 176.094 -0.036 0.000 1.104 328 V CA -0.854 61.380 62.300 -0.110 0.000 0.954 328 V CB 1.491 33.260 31.823 -0.091 0.000 1.022 328 V HN 0.910 nan 8.190 nan 0.000 0.427 329 V N 2.871 122.788 119.914 0.006 0.000 2.326 329 V HA 0.338 4.457 4.120 -0.001 0.000 0.281 329 V C 0.859 176.989 176.094 0.060 0.000 1.015 329 V CA 0.167 62.487 62.300 0.034 0.000 0.823 329 V CB 1.273 33.112 31.823 0.026 0.000 1.009 329 V HN 1.063 nan 8.190 nan 0.000 0.436 330 S N 2.058 117.781 115.700 0.039 0.000 2.605 330 S HA 0.098 4.568 4.470 -0.001 0.000 0.217 330 S C 1.025 175.645 174.600 0.034 0.000 0.958 330 S CA -0.128 58.091 58.200 0.032 0.000 0.919 330 S CB 0.425 63.642 63.200 0.029 0.000 0.780 330 S HN 0.711 nan 8.310 nan 0.000 0.507 331 E N 2.155 122.383 120.200 0.045 0.000 2.118 331 E HA 0.481 4.831 4.350 -0.001 0.000 0.203 331 E C 0.519 177.144 176.600 0.042 0.000 0.958 331 E CA 1.230 57.652 56.400 0.038 0.000 0.957 331 E CB 0.023 29.741 29.700 0.030 0.000 1.205 331 E HN 0.450 nan 8.360 nan 0.000 0.494 332 E N 0.525 120.760 120.200 0.060 0.000 3.287 332 E HA 0.432 4.781 4.350 -0.001 0.000 0.355 332 E C -2.762 173.887 176.600 0.081 0.000 1.027 332 E CA -1.031 55.402 56.400 0.055 0.000 0.840 332 E CB -0.429 29.290 29.700 0.032 0.000 1.273 332 E HN 0.052 nan 8.360 nan 0.000 0.458 333 P HA 0.374 nan 4.420 nan 0.000 0.269 333 P C -0.001 177.364 177.300 0.109 0.000 1.217 333 P CA -0.461 62.670 63.100 0.052 0.000 0.783 333 P CB 0.407 32.096 31.700 -0.019 0.000 0.898 334 I N 1.466 122.044 120.570 0.012 0.000 2.519 334 I HA 0.146 4.315 4.170 -0.001 0.000 0.287 334 I C -0.181 175.908 176.117 -0.046 0.000 1.047 334 I CA -0.094 61.231 61.300 0.042 0.000 1.381 334 I CB 0.184 38.184 38.000 -0.001 0.000 1.417 334 I HN 0.280 nan 8.210 nan 0.000 0.540 335 Y N 5.499 125.762 120.300 -0.061 0.000 2.446 335 Y HA 0.582 5.131 4.550 -0.001 0.000 0.345 335 Y C -0.395 175.442 175.900 -0.105 0.000 0.984 335 Y CA -0.686 57.367 58.100 -0.079 0.000 1.058 335 Y CB 1.905 40.309 38.460 -0.093 0.000 1.220 335 Y HN 0.304 nan 8.280 nan 0.000 0.455 336 I N 3.132 123.705 120.570 0.004 0.000 2.447 336 I HA 0.420 4.589 4.170 -0.001 0.000 0.287 336 I C -1.140 174.912 176.117 -0.108 0.000 1.023 336 I CA -0.528 60.716 61.300 -0.093 0.000 1.083 336 I CB 1.662 39.589 38.000 -0.122 0.000 1.245 336 I HN 0.228 nan 8.210 nan 0.000 0.434 337 V N 7.283 127.078 119.914 -0.199 0.000 2.427 337 V HA 0.600 4.720 4.120 -0.001 0.000 0.286 337 V C 0.128 176.054 176.094 -0.281 0.000 1.034 337 V CA -0.373 61.799 62.300 -0.214 0.000 0.893 337 V CB 1.450 33.050 31.823 -0.371 0.000 0.982 337 V HN 0.668 nan 8.190 nan 0.000 0.452 338 M N 1.934 121.389 119.600 -0.241 0.000 2.664 338 M HA 0.447 4.927 4.480 -0.001 0.000 0.279 338 M C -0.334 175.673 176.300 -0.488 0.000 1.275 338 M CA -0.741 54.278 55.300 -0.469 0.000 0.829 338 M CB 2.271 34.668 32.600 -0.338 0.000 1.727 338 M HN 0.680 nan 8.290 nan 0.000 0.459 339 E N 1.186 120.874 120.200 -0.854 0.000 2.765 339 E HA -0.147 4.202 4.350 -0.001 0.000 0.256 339 E C -1.616 174.973 176.600 -0.019 0.000 0.935 339 E CA 0.435 56.591 56.400 -0.407 0.000 0.954 339 E CB 0.440 29.941 29.700 -0.332 0.000 0.908 339 E HN 0.423 nan 8.360 nan 0.000 0.500 340 Y N 6.401 126.716 120.300 0.024 0.000 2.404 340 Y HA 0.171 4.721 4.550 -0.001 0.000 0.344 340 Y C -0.572 175.345 175.900 0.028 0.000 0.995 340 Y CA -0.807 57.319 58.100 0.044 0.000 1.201 340 Y CB 0.564 39.081 38.460 0.095 0.000 1.151 340 Y HN 0.438 nan 8.280 nan 0.000 0.517 341 M N 6.017 125.322 119.600 -0.491 0.000 2.061 341 M HA 0.149 4.628 4.480 -0.001 0.000 0.346 341 M C 1.012 176.861 176.300 -0.751 0.000 1.112 341 M CA -0.158 54.867 55.300 -0.459 0.000 1.021 341 M CB 0.960 33.408 32.600 -0.252 0.000 1.530 341 M HN 0.787 nan 8.290 nan 0.000 0.437 342 S N 1.541 116.884 115.700 -0.595 0.000 2.561 342 S HA 0.055 4.525 4.470 -0.001 0.000 0.225 342 S C 1.036 175.501 174.600 -0.224 0.000 0.977 342 S CA 0.452 58.347 58.200 -0.508 0.000 0.926 342 S CB 0.161 63.305 63.200 -0.094 0.000 0.769 342 S HN 0.559 nan 8.310 nan 0.000 0.533 343 K N 0.994 121.265 120.400 -0.215 0.000 2.374 343 K HA 0.359 4.678 4.320 -0.001 0.000 0.202 343 K C 1.199 177.767 176.600 -0.053 0.000 1.040 343 K CA 0.533 56.764 56.287 -0.094 0.000 1.085 343 K CB 0.437 32.814 32.500 -0.204 0.000 0.873 343 K HN 0.507 nan 8.250 nan 0.000 0.539 344 G N 1.507 110.237 108.800 -0.116 0.000 2.681 344 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 344 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 344 G C 0.151 175.015 174.900 -0.060 0.000 1.353 344 G CA -0.500 44.566 45.100 -0.056 0.000 0.872 344 G HN 0.322 nan 8.290 nan 0.000 0.557 345 C N -0.864 118.424 119.300 -0.019 0.000 2.534 345 C HA 0.694 5.153 4.460 -0.001 0.000 0.385 345 C C 2.109 177.114 174.990 0.025 0.000 1.264 345 C CA -0.014 58.992 59.018 -0.019 0.000 2.342 345 C CB 0.690 28.418 27.740 -0.021 0.000 2.564 345 C HN 1.469 nan 8.230 nan 0.000 0.603 346 L N 1.982 123.212 121.223 0.011 0.000 2.083 346 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 346 L C 2.084 179.026 176.870 0.120 0.000 1.083 346 L CA 1.715 56.592 54.840 0.062 0.000 0.752 346 L CB -1.247 40.829 42.059 0.029 0.000 0.899 346 L HN 0.896 nan 8.230 nan 0.000 0.433 347 L N -0.090 121.175 121.223 0.069 0.000 1.989 347 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 347 L C 2.109 179.028 176.870 0.082 0.000 1.071 347 L CA 2.186 57.068 54.840 0.070 0.000 0.749 347 L CB -1.167 40.910 42.059 0.029 0.000 0.890 347 L HN 0.333 nan 8.230 nan 0.000 0.431 348 D N -1.059 119.388 120.400 0.078 0.000 2.144 348 D HA -0.241 4.399 4.640 -0.001 0.000 0.199 348 D C 2.049 178.421 176.300 0.119 0.000 0.984 348 D CA 1.491 55.538 54.000 0.079 0.000 0.834 348 D CB -0.387 40.452 40.800 0.065 0.000 0.955 348 D HN 0.418 nan 8.370 nan 0.000 0.465 349 F N 1.170 121.120 119.950 -0.000 0.000 2.134 349 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 349 F C 2.092 177.899 175.800 0.012 0.000 1.097 349 F CA 0.983 58.987 58.000 0.006 0.000 1.264 349 F CB -0.195 38.807 39.000 0.004 0.000 1.001 349 F HN -0.119 nan 8.300 nan 0.000 0.479 350 L N -0.345 120.949 121.223 0.118 0.000 2.275 350 L HA -0.173 4.166 4.340 -0.001 0.000 0.215 350 L C 2.102 178.943 176.870 -0.049 0.000 1.119 350 L CA 1.306 56.156 54.840 0.016 0.000 0.790 350 L CB -0.462 41.645 42.059 0.081 0.000 0.919 350 L HN 0.090 nan 8.230 nan 0.000 0.443 351 K N -0.486 119.895 120.400 -0.031 0.000 2.308 351 K HA 0.123 4.442 4.320 -0.001 0.000 0.197 351 K C 1.318 177.880 176.600 -0.064 0.000 1.049 351 K CA 0.225 56.493 56.287 -0.031 0.000 0.991 351 K CB 0.139 32.639 32.500 0.000 0.000 0.836 351 K HN 0.249 nan 8.250 nan 0.000 0.500 352 G N 0.949 109.699 108.800 -0.084 0.000 2.661 352 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.272 352 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.272 352 G C 0.550 175.360 174.900 -0.149 0.000 1.296 352 G CA -0.127 44.909 45.100 -0.107 0.000 0.998 352 G HN 0.253 nan 8.290 nan 0.000 0.553 353 E N -1.060 119.071 120.200 -0.115 0.000 2.108 353 E HA -0.247 4.102 4.350 -0.001 0.000 0.203 353 E C 2.516 179.054 176.600 -0.104 0.000 1.022 353 E CA 1.656 58.008 56.400 -0.079 0.000 0.823 353 E CB -0.105 29.587 29.700 -0.013 0.000 0.744 353 E HN 0.367 nan 8.360 nan 0.000 0.456 354 M N -0.233 119.232 119.600 -0.225 0.000 2.086 354 M HA -0.087 4.392 4.480 -0.001 0.000 0.261 354 M C 2.388 178.538 176.300 -0.250 0.000 1.067 354 M CA 1.554 56.693 55.300 -0.267 0.000 1.116 354 M CB -1.802 30.274 32.600 -0.873 0.000 1.348 354 M HN 0.329 nan 8.290 nan 0.000 0.407 355 G N 1.757 110.374 108.800 -0.305 0.000 2.884 355 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.262 355 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.262 355 G C 1.420 176.207 174.900 -0.189 0.000 1.107 355 G CA 2.280 47.261 45.100 -0.198 0.000 0.739 355 G HN 0.644 nan 8.290 nan 0.000 0.663 356 K N -0.360 119.856 120.400 -0.307 0.000 2.439 356 K HA 0.089 4.408 4.320 -0.001 0.000 0.197 356 K C 1.882 178.228 176.600 -0.424 0.000 1.041 356 K CA 1.109 57.167 56.287 -0.383 0.000 0.970 356 K CB -0.219 31.994 32.500 -0.478 0.000 0.773 356 K HN 0.559 nan 8.250 nan 0.000 0.479 357 Y N 1.067 121.338 120.300 -0.048 0.000 2.478 357 Y HA 0.253 4.802 4.550 -0.001 0.000 0.261 357 Y C 0.455 176.350 175.900 -0.008 0.000 1.127 357 Y CA -0.804 57.281 58.100 -0.025 0.000 1.288 357 Y CB 0.327 38.771 38.460 -0.026 0.000 1.084 357 Y HN -0.153 nan 8.280 nan 0.000 0.530 358 L N 2.415 123.696 121.223 0.095 0.000 2.455 358 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 358 L C 0.289 177.199 176.870 0.066 0.000 1.174 358 L CA 0.105 54.995 54.840 0.084 0.000 0.869 358 L CB 0.218 42.323 42.059 0.076 0.000 1.130 358 L HN 0.123 nan 8.230 nan 0.000 0.474 359 R N 1.844 122.385 120.500 0.068 0.000 2.960 359 R HA 0.364 4.704 4.340 -0.001 0.000 0.249 359 R C 0.956 177.279 176.300 0.037 0.000 1.192 359 R CA -0.982 55.164 56.100 0.076 0.000 1.035 359 R CB 0.667 31.035 30.300 0.112 0.000 1.234 359 R HN 0.531 nan 8.270 nan 0.000 0.493 360 L N 1.690 122.936 121.223 0.039 0.000 2.013 360 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 360 L C -0.755 176.085 176.870 -0.051 0.000 1.073 360 L CA 2.343 57.175 54.840 -0.013 0.000 0.753 360 L CB -1.144 40.908 42.059 -0.013 0.000 0.890 360 L HN 0.359 nan 8.230 nan 0.000 0.432 361 P HA -0.154 nan 4.420 nan 0.000 0.218 361 P C 1.306 178.551 177.300 -0.093 0.000 1.149 361 P CA 1.090 63.953 63.100 -0.396 0.000 0.817 361 P CB 0.085 31.356 31.700 -0.716 0.000 0.785 362 Q N -0.583 119.188 119.800 -0.048 0.000 2.046 362 Q HA -0.062 4.278 4.340 -0.001 0.000 0.200 362 Q C 2.199 178.225 176.000 0.043 0.000 0.975 362 Q CA 1.335 57.149 55.803 0.018 0.000 0.836 362 Q CB -1.291 27.480 28.738 0.055 0.000 0.896 362 Q HN 0.237 nan 8.270 nan 0.000 0.428 363 L N -0.686 120.560 121.223 0.039 0.000 2.141 363 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 363 L C 2.060 178.937 176.870 0.012 0.000 1.094 363 L CA 0.532 55.393 54.840 0.034 0.000 0.763 363 L CB -0.281 41.791 42.059 0.020 0.000 0.908 363 L HN 0.096 nan 8.230 nan 0.000 0.437 364 V N -0.236 119.688 119.914 0.016 0.000 2.488 364 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 364 V C 2.061 178.189 176.094 0.058 0.000 1.046 364 V CA 1.948 64.240 62.300 -0.013 0.000 1.053 364 V CB -0.196 31.569 31.823 -0.097 0.000 0.679 364 V HN 0.471 nan 8.190 nan 0.000 0.458 365 D N -0.299 120.154 120.400 0.089 0.000 2.117 365 D HA -0.224 4.416 4.640 -0.001 0.000 0.197 365 D C 2.178 178.523 176.300 0.074 0.000 0.987 365 D CA 1.631 55.681 54.000 0.084 0.000 0.829 365 D CB -0.078 40.761 40.800 0.065 0.000 0.961 365 D HN 0.375 nan 8.370 nan 0.000 0.460 366 M N 0.048 119.686 119.600 0.063 0.000 2.117 366 M HA -0.092 4.388 4.480 -0.001 0.000 0.262 366 M C 2.363 178.721 176.300 0.097 0.000 1.065 366 M CA 1.469 56.806 55.300 0.062 0.000 1.114 366 M CB -0.204 32.427 32.600 0.051 0.000 1.361 366 M HN 0.108 nan 8.290 nan 0.000 0.408 367 A N 0.521 123.402 122.820 0.102 0.000 1.933 367 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 367 A C 2.408 180.184 177.584 0.321 0.000 1.175 367 A CA 1.863 54.017 52.037 0.195 0.000 0.628 367 A CB -0.936 18.115 19.000 0.084 0.000 0.814 367 A HN 0.489 nan 8.150 nan 0.000 0.444 368 A N -0.496 122.443 122.820 0.199 0.000 1.865 368 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 368 A C 2.118 179.786 177.584 0.139 0.000 1.191 368 A CA 1.785 53.922 52.037 0.167 0.000 0.623 368 A CB -0.711 18.359 19.000 0.117 0.000 0.826 368 A HN 0.647 nan 8.150 nan 0.000 0.444 369 Q N -0.712 119.157 119.800 0.116 0.000 2.096 369 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 369 Q C 2.023 178.076 176.000 0.090 0.000 0.982 369 Q CA 1.772 57.630 55.803 0.091 0.000 0.850 369 Q CB -0.386 28.391 28.738 0.066 0.000 0.901 369 Q HN 0.773 nan 8.270 nan 0.000 0.422 370 I N 0.417 121.073 120.570 0.143 0.000 2.286 370 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 370 I C 2.443 178.584 176.117 0.039 0.000 1.104 370 I CA 0.764 62.146 61.300 0.137 0.000 1.397 370 I CB -0.498 37.676 38.000 0.290 0.000 1.072 370 I HN 0.127 nan 8.210 nan 0.000 0.417 371 A N 0.257 123.125 122.820 0.079 0.000 1.881 371 A HA -0.355 3.965 4.320 -0.001 0.000 0.219 371 A C 2.509 180.052 177.584 -0.068 0.000 1.215 371 A CA 2.765 54.742 52.037 -0.101 0.000 0.648 371 A CB -1.260 17.753 19.000 0.023 0.000 0.832 371 A HN 0.423 nan 8.150 nan 0.000 0.455 372 S N -0.889 114.815 115.700 0.007 0.000 2.365 372 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 372 S C 2.077 176.605 174.600 -0.120 0.000 1.039 372 S CA 2.045 60.256 58.200 0.018 0.000 1.033 372 S CB -0.939 62.321 63.200 0.100 0.000 0.887 372 S HN 0.836 nan 8.310 nan 0.000 0.447 373 G N 1.624 110.335 108.800 -0.149 0.000 2.446 373 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 373 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 373 G C 1.469 176.185 174.900 -0.307 0.000 1.168 373 G CA 1.220 46.144 45.100 -0.294 0.000 0.771 373 G HN 0.461 nan 8.290 nan 0.000 0.551 374 M N 1.155 120.525 119.600 -0.384 0.000 2.296 374 M HA 0.097 4.577 4.480 -0.001 0.000 0.265 374 M C 2.927 178.921 176.300 -0.510 0.000 1.064 374 M CA 0.945 55.836 55.300 -0.683 0.000 1.109 374 M CB -1.135 30.516 32.600 -1.582 0.000 1.396 374 M HN 0.329 nan 8.290 nan 0.000 0.430 375 A N -0.959 121.715 122.820 -0.243 0.000 1.969 375 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 375 A C 2.119 179.702 177.584 -0.001 0.000 1.169 375 A CA 1.206 53.231 52.037 -0.021 0.000 0.635 375 A CB -0.937 18.100 19.000 0.062 0.000 0.810 375 A HN 0.541 nan 8.150 nan 0.000 0.445 376 Y N 0.135 120.303 120.300 -0.219 0.000 2.243 376 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 376 Y C 2.163 178.012 175.900 -0.084 0.000 1.124 376 Y CA 1.615 59.617 58.100 -0.164 0.000 1.159 376 Y CB -0.151 38.075 38.460 -0.390 0.000 1.008 376 Y HN 0.036 nan 8.280 nan 0.000 0.527 377 V N 1.308 121.210 119.914 -0.020 0.000 2.469 377 V HA -0.331 3.788 4.120 -0.001 0.000 0.251 377 V C 2.348 178.436 176.094 -0.009 0.000 1.064 377 V CA 2.338 64.625 62.300 -0.021 0.000 1.066 377 V CB -0.753 31.065 31.823 -0.008 0.000 0.667 377 V HN 0.577 nan 8.190 nan 0.000 0.461 378 E N 0.354 120.533 120.200 -0.034 0.000 2.047 378 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 378 E C 2.418 179.025 176.600 0.012 0.000 0.987 378 E CA 1.152 57.574 56.400 0.036 0.000 0.799 378 E CB -0.114 29.652 29.700 0.111 0.000 0.752 378 E HN 0.521 nan 8.360 nan 0.000 0.449 379 R N -0.449 120.032 120.500 -0.032 0.000 2.148 379 R HA -0.014 4.325 4.340 -0.001 0.000 0.227 379 R C 1.765 178.008 176.300 -0.095 0.000 1.103 379 R CA 1.044 57.113 56.100 -0.052 0.000 0.983 379 R CB -0.009 30.260 30.300 -0.052 0.000 0.874 379 R HN 0.334 nan 8.270 nan 0.000 0.451 380 M N 0.357 119.877 119.600 -0.133 0.000 2.494 380 M HA 0.070 4.550 4.480 -0.001 0.000 0.232 380 M C -0.332 175.946 176.300 -0.037 0.000 1.137 380 M CA 0.212 55.484 55.300 -0.047 0.000 1.012 380 M CB -0.680 31.915 32.600 -0.009 0.000 1.567 380 M HN 0.012 nan 8.290 nan 0.000 0.486 381 N N 0.929 119.589 118.700 -0.065 0.000 2.699 381 N HA -0.220 4.520 4.740 -0.001 0.000 0.256 381 N C -1.235 174.086 175.510 -0.315 0.000 0.993 381 N CA 0.763 53.732 53.050 -0.135 0.000 0.759 381 N CB -1.450 36.948 38.487 -0.149 0.000 0.906 381 N HN 0.364 nan 8.380 nan 0.000 0.541 382 Y N -1.432 118.855 120.300 -0.022 0.000 2.596 382 Y HA 0.757 5.307 4.550 -0.001 0.000 0.326 382 Y C 0.792 176.714 175.900 0.037 0.000 1.167 382 Y CA -0.932 57.170 58.100 0.003 0.000 1.246 382 Y CB 1.240 39.696 38.460 -0.007 0.000 1.347 382 Y HN -0.145 nan 8.280 nan 0.000 0.515 383 V N 0.414 120.475 119.914 0.244 0.000 2.760 383 V HA 0.137 4.256 4.120 -0.001 0.000 0.309 383 V C 0.316 176.530 176.094 0.199 0.000 1.077 383 V CA -0.800 61.624 62.300 0.207 0.000 0.910 383 V CB 1.594 33.526 31.823 0.182 0.000 1.008 383 V HN 0.905 nan 8.190 nan 0.000 0.424 384 H N 3.424 122.569 119.070 0.125 0.000 2.355 384 H HA 0.116 4.671 4.556 -0.001 0.000 0.303 384 H C 1.599 176.972 175.328 0.074 0.000 1.061 384 H CA 1.925 58.024 56.048 0.085 0.000 1.368 384 H CB 0.475 30.279 29.762 0.069 0.000 1.412 384 H HN 0.745 nan 8.280 nan 0.000 0.523 385 R N -0.986 119.696 120.500 0.303 0.000 3.415 385 R HA -0.166 4.173 4.340 -0.001 0.000 0.433 385 R C -0.540 175.934 176.300 0.290 0.000 0.524 385 R CA 1.386 57.616 56.100 0.217 0.000 1.484 385 R CB -1.238 28.989 30.300 -0.121 0.000 2.053 385 R HN 0.351 nan 8.270 nan 0.000 0.346 386 D N 0.127 120.792 120.400 0.442 0.000 3.220 386 D HA 0.173 4.813 4.640 -0.001 0.000 0.309 386 D C -1.447 175.022 176.300 0.282 0.000 1.276 386 D CA -0.366 53.821 54.000 0.311 0.000 0.736 386 D CB 0.428 41.298 40.800 0.116 0.000 1.304 386 D HN 0.059 nan 8.370 nan 0.000 0.582 387 L N 2.586 123.902 121.223 0.155 0.000 2.313 387 L HA 0.561 4.900 4.340 -0.001 0.000 0.282 387 L C -0.037 176.879 176.870 0.076 0.000 1.092 387 L CA 0.451 55.233 54.840 -0.097 0.000 0.831 387 L CB 0.026 42.043 42.059 -0.070 0.000 1.159 387 L HN 0.325 nan 8.230 nan 0.000 0.442 388 R N 3.588 124.064 120.500 -0.040 0.000 2.741 388 R HA 0.546 4.885 4.340 -0.001 0.000 0.276 388 R C -0.094 176.165 176.300 -0.069 0.000 1.028 388 R CA -0.353 55.707 56.100 -0.068 0.000 0.865 388 R CB 0.410 30.269 30.300 -0.734 0.000 1.268 388 R HN 0.385 nan 8.270 nan 0.000 0.475 389 A N 0.774 123.599 122.820 0.008 0.000 2.019 389 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 389 A C 2.113 179.673 177.584 -0.040 0.000 1.164 389 A CA 2.032 54.079 52.037 0.017 0.000 0.644 389 A CB -0.795 18.250 19.000 0.075 0.000 0.805 389 A HN 0.833 nan 8.150 nan 0.000 0.449 390 A N -0.432 122.319 122.820 -0.115 0.000 2.070 390 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 390 A C 1.627 179.147 177.584 -0.107 0.000 1.159 390 A CA 1.559 53.523 52.037 -0.122 0.000 0.656 390 A CB -0.332 18.547 19.000 -0.200 0.000 0.800 390 A HN 0.498 nan 8.150 nan 0.000 0.453 391 N N -0.502 118.136 118.700 -0.103 0.000 2.187 391 N HA 0.201 4.941 4.740 -0.001 0.000 0.212 391 N C -0.535 174.950 175.510 -0.041 0.000 1.152 391 N CA 0.100 53.105 53.050 -0.074 0.000 0.872 391 N CB 0.596 39.059 38.487 -0.039 0.000 1.025 391 N HN 0.262 nan 8.380 nan 0.000 0.514 392 I N 2.018 122.565 120.570 -0.039 0.000 2.354 392 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 392 I C 0.280 176.372 176.117 -0.042 0.000 0.989 392 I CA -0.517 60.768 61.300 -0.026 0.000 1.188 392 I CB 1.407 39.401 38.000 -0.010 0.000 1.342 392 I HN -0.250 nan 8.210 nan 0.000 0.457 393 L N 6.124 127.318 121.223 -0.050 0.000 2.379 393 L HA 0.640 4.979 4.340 -0.001 0.000 0.269 393 L C -0.234 176.559 176.870 -0.130 0.000 1.084 393 L CA -0.895 53.894 54.840 -0.086 0.000 0.802 393 L CB 1.699 43.711 42.059 -0.079 0.000 1.175 393 L HN 0.221 nan 8.230 nan 0.000 0.448 394 V N 0.723 120.516 119.914 -0.201 0.000 2.680 394 V HA 0.732 4.852 4.120 -0.001 0.000 0.309 394 V C 0.429 176.358 176.094 -0.275 0.000 1.052 394 V CA -0.375 61.749 62.300 -0.293 0.000 0.908 394 V CB 1.626 33.124 31.823 -0.542 0.000 1.001 394 V HN 0.947 nan 8.190 nan 0.000 0.431 395 G N 2.042 110.706 108.800 -0.227 0.000 3.119 395 G HA2 0.542 4.501 3.960 -0.001 0.000 0.206 395 G HA3 0.542 4.501 3.960 -0.001 0.000 0.206 395 G C -0.522 174.292 174.900 -0.143 0.000 1.313 395 G CA -0.490 44.508 45.100 -0.169 0.000 1.010 395 G HN 0.547 nan 8.290 nan 0.000 0.578 396 E N 0.520 120.677 120.200 -0.072 0.000 2.392 396 E HA 0.061 4.410 4.350 -0.001 0.000 0.256 396 E C 0.181 176.763 176.600 -0.031 0.000 1.145 396 E CA -0.222 56.159 56.400 -0.032 0.000 0.929 396 E CB 0.666 30.367 29.700 0.001 0.000 0.998 396 E HN 0.539 nan 8.360 nan 0.000 0.442 397 N N 1.133 119.832 118.700 -0.002 0.000 2.721 397 N HA -0.269 4.470 4.740 -0.001 0.000 0.249 397 N C -0.198 175.307 175.510 -0.008 0.000 1.072 397 N CA 0.875 53.928 53.050 0.005 0.000 0.710 397 N CB -1.463 37.027 38.487 0.005 0.000 0.993 397 N HN 0.691 nan 8.380 nan 0.000 0.547 398 L N -3.109 118.095 121.223 -0.032 0.000 3.976 398 L HA -0.293 4.046 4.340 -0.001 0.000 0.418 398 L C -0.066 176.756 176.870 -0.081 0.000 1.177 398 L CA 0.635 55.436 54.840 -0.066 0.000 0.968 398 L CB -1.839 40.228 42.059 0.014 0.000 1.933 398 L HN 0.160 nan 8.230 nan 0.000 0.976 399 V N -0.296 119.567 119.914 -0.085 0.000 2.655 399 V HA 0.031 4.151 4.120 -0.001 0.000 0.300 399 V C 0.814 176.851 176.094 -0.096 0.000 1.044 399 V CA 0.167 62.428 62.300 -0.065 0.000 1.095 399 V CB 1.153 32.945 31.823 -0.052 0.000 0.952 399 V HN 0.398 nan 8.190 nan 0.000 0.485 400 C N 5.466 124.732 119.300 -0.056 0.000 2.507 400 C HA 0.677 5.137 4.460 -0.001 0.000 0.319 400 C C -0.072 174.904 174.990 -0.024 0.000 1.208 400 C CA -1.305 57.678 59.018 -0.057 0.000 1.619 400 C CB 1.163 28.882 27.740 -0.035 0.000 2.230 400 C HN 0.878 nan 8.230 nan 0.000 0.492 401 K N 1.640 122.022 120.400 -0.030 0.000 2.507 401 K HA 0.476 4.796 4.320 -0.001 0.000 0.251 401 K C -1.160 175.440 176.600 0.001 0.000 0.943 401 K CA -0.588 55.693 56.287 -0.010 0.000 0.794 401 K CB 2.045 34.535 32.500 -0.016 0.000 1.188 401 K HN 0.479 nan 8.250 nan 0.000 0.428 402 V N 2.343 122.263 119.914 0.010 0.000 2.506 402 V HA 0.209 4.329 4.120 -0.001 0.000 0.296 402 V C 0.258 176.407 176.094 0.091 0.000 1.004 402 V CA 0.365 62.694 62.300 0.050 0.000 1.150 402 V CB -0.362 31.486 31.823 0.041 0.000 0.911 402 V HN 0.928 nan 8.190 nan 0.000 0.476 403 A N 4.523 127.432 122.820 0.149 0.000 2.599 403 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 403 A C -1.529 176.122 177.584 0.111 0.000 1.101 403 A CA -0.809 51.380 52.037 0.254 0.000 0.674 403 A CB 1.782 21.075 19.000 0.488 0.000 1.277 403 A HN 0.778 nan 8.150 nan 0.000 0.419 404 D N -0.434 119.874 120.400 -0.153 0.000 2.780 404 D HA 0.669 5.309 4.640 -0.001 0.000 0.242 404 D C -0.623 175.238 176.300 -0.733 0.000 1.135 404 D CA -0.324 53.078 54.000 -0.997 0.000 0.859 404 D CB 1.140 40.930 40.800 -1.682 0.000 1.530 404 D HN 0.307 nan 8.370 nan 0.000 0.493 405 F N -0.271 119.554 119.950 -0.209 0.000 2.658 405 F HA 0.541 5.067 4.527 -0.001 0.000 0.293 405 F C 1.717 177.298 175.800 -0.366 0.000 0.986 405 F CA 0.081 57.937 58.000 -0.240 0.000 1.182 405 F CB 0.632 39.539 39.000 -0.156 0.000 0.965 405 F HN 0.632 nan 8.300 nan 0.000 0.659 406 G N 0.449 109.196 108.800 -0.089 0.000 4.386 406 G HA2 0.079 4.038 3.960 -0.001 0.000 0.183 406 G HA3 0.079 4.038 3.960 -0.001 0.000 0.183 406 G C -0.056 174.828 174.900 -0.026 0.000 1.226 406 G CA -0.415 44.644 45.100 -0.069 0.000 0.926 406 G HN -0.002 nan 8.290 nan 0.000 0.306 426 I N -1.798 118.908 120.570 0.227 0.000 3.564 426 I HA 0.188 4.358 4.170 -0.001 0.000 0.294 426 I C 1.408 177.618 176.117 0.154 0.000 1.289 426 I CA 0.925 62.313 61.300 0.146 0.000 1.325 426 I CB -0.149 37.867 38.000 0.026 0.000 1.039 426 I HN -0.141 nan 8.210 nan 0.000 0.474 427 K N 0.043 120.588 120.400 0.242 0.000 2.366 427 K HA -0.003 4.316 4.320 -0.001 0.000 0.198 427 K C 1.229 177.867 176.600 0.064 0.000 1.044 427 K CA 0.919 57.254 56.287 0.079 0.000 0.973 427 K CB -0.096 32.339 32.500 -0.110 0.000 0.767 427 K HN 0.526 nan 8.250 nan 0.000 0.475 428 W N 1.468 122.919 121.300 0.253 0.000 3.278 428 W HA 0.107 4.767 4.660 -0.001 0.000 0.308 428 W C -0.002 176.736 176.519 0.365 0.000 1.253 428 W CA 0.019 57.552 57.345 0.314 0.000 1.759 428 W CB 0.472 30.071 29.460 0.232 0.000 1.093 428 W HN -0.180 nan 8.180 nan 0.000 0.648 429 T N 1.169 115.937 114.554 0.357 0.000 2.829 429 T HA 0.528 4.877 4.350 -0.001 0.000 0.282 429 T C 0.333 174.795 174.700 -0.397 0.000 0.990 429 T CA -0.410 61.754 62.100 0.105 0.000 1.028 429 T CB 2.190 71.111 68.868 0.088 0.000 0.951 429 T HN -0.049 nan 8.240 nan 0.000 0.460 430 A N 4.737 127.167 122.820 -0.650 0.000 2.445 430 A HA 0.399 4.719 4.320 -0.001 0.000 0.242 430 A C -0.971 176.030 177.584 -0.972 0.000 1.075 430 A CA -1.162 50.028 52.037 -1.412 0.000 0.777 430 A CB -0.014 18.582 19.000 -0.672 0.000 1.013 430 A HN 0.587 nan 8.150 nan 0.000 0.493 431 P HA -0.109 nan 4.420 nan 0.000 0.229 431 P C 0.880 177.870 177.300 -0.517 0.000 1.160 431 P CA 1.110 63.819 63.100 -0.652 0.000 0.777 431 P CB 0.207 31.576 31.700 -0.552 0.000 0.814 432 E N 0.520 120.457 120.200 -0.438 0.000 2.216 432 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 432 E C 1.795 178.168 176.600 -0.379 0.000 0.988 432 E CA 0.969 57.191 56.400 -0.296 0.000 0.834 432 E CB -0.967 28.676 29.700 -0.094 0.000 0.772 432 E HN 0.132 nan 8.360 nan 0.000 0.479 433 A N 1.876 124.373 122.820 -0.540 0.000 1.897 433 A HA 0.212 4.532 4.320 -0.001 0.000 0.215 433 A C 2.475 179.645 177.584 -0.690 0.000 1.181 433 A CA 1.686 53.192 52.037 -0.885 0.000 0.620 433 A CB -0.586 17.671 19.000 -1.238 0.000 0.821 433 A HN 0.367 nan 8.150 nan 0.000 0.443 434 A N -0.725 121.803 122.820 -0.488 0.000 1.968 434 A HA 0.138 4.458 4.320 -0.001 0.000 0.217 434 A C 2.110 179.523 177.584 -0.285 0.000 1.169 434 A CA 1.279 53.144 52.037 -0.288 0.000 0.638 434 A CB -0.356 18.495 19.000 -0.249 0.000 0.812 434 A HN 0.447 nan 8.150 nan 0.000 0.446 435 L N -2.887 118.061 121.223 -0.459 0.000 2.221 435 L HA 0.049 4.389 4.340 -0.001 0.000 0.202 435 L C 1.319 177.886 176.870 -0.505 0.000 1.074 435 L CA 0.834 55.283 54.840 -0.652 0.000 0.795 435 L CB 0.029 41.374 42.059 -1.191 0.000 0.960 435 L HN 0.485 nan 8.230 nan 0.000 0.458 436 Y N -0.974 119.261 120.300 -0.109 0.000 2.588 436 Y HA 0.397 4.946 4.550 -0.001 0.000 0.247 436 Y C 1.508 177.383 175.900 -0.042 0.000 1.157 436 Y CA -0.353 57.707 58.100 -0.067 0.000 1.215 436 Y CB 0.104 38.522 38.460 -0.071 0.000 1.245 436 Y HN 0.160 nan 8.280 nan 0.000 0.534 437 G N 1.271 110.091 108.800 0.034 0.000 2.166 437 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.260 437 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.260 437 G C 0.523 175.492 174.900 0.116 0.000 0.986 437 G CA 0.037 45.219 45.100 0.137 0.000 0.683 437 G HN 0.385 nan 8.290 nan 0.000 0.527 438 R N -0.063 120.423 120.500 -0.023 0.000 3.247 438 R HA 0.374 4.714 4.340 -0.001 0.000 0.212 438 R C -0.308 175.947 176.300 -0.076 0.000 1.604 438 R CA -0.256 55.848 56.100 0.007 0.000 1.279 438 R CB -0.346 29.963 30.300 0.014 0.000 1.277 438 R HN 0.253 nan 8.270 nan 0.000 0.669 439 F N 1.249 121.226 119.950 0.044 0.000 2.438 439 F HA 0.117 4.643 4.527 -0.001 0.000 0.360 439 F C 1.307 177.148 175.800 0.070 0.000 1.118 439 F CA 0.089 58.125 58.000 0.059 0.000 1.164 439 F CB 0.743 39.779 39.000 0.059 0.000 1.131 439 F HN 0.308 nan 8.300 nan 0.000 0.527 440 T N -0.063 114.623 114.554 0.220 0.000 2.773 440 T HA 0.345 4.694 4.350 -0.001 0.000 0.278 440 T C 0.709 175.539 174.700 0.217 0.000 1.011 440 T CA -0.726 61.481 62.100 0.179 0.000 1.014 440 T CB 1.143 70.083 68.868 0.120 0.000 1.293 440 T HN 0.342 nan 8.240 nan 0.000 0.554 441 I N 0.741 121.431 120.570 0.200 0.000 2.567 441 I HA -0.021 4.149 4.170 -0.001 0.000 0.257 441 I C 1.995 178.284 176.117 0.286 0.000 1.184 441 I CA 1.409 62.871 61.300 0.270 0.000 1.451 441 I CB -0.397 37.750 38.000 0.244 0.000 1.089 441 I HN 0.513 nan 8.210 nan 0.000 0.441 442 K N 0.013 120.526 120.400 0.188 0.000 2.296 442 K HA 0.014 4.334 4.320 -0.001 0.000 0.200 442 K C 2.170 178.892 176.600 0.203 0.000 1.048 442 K CA 1.229 57.605 56.287 0.148 0.000 0.966 442 K CB -0.248 32.308 32.500 0.094 0.000 0.754 442 K HN 0.508 nan 8.250 nan 0.000 0.466 443 S N 1.440 117.264 115.700 0.208 0.000 2.377 443 S HA -0.102 4.368 4.470 -0.001 0.000 0.223 443 S C 1.500 176.322 174.600 0.369 0.000 1.030 443 S CA 0.817 59.147 58.200 0.216 0.000 0.970 443 S CB -0.215 63.031 63.200 0.077 0.000 0.830 443 S HN 0.126 nan 8.310 nan 0.000 0.473 444 D N 1.983 122.624 120.400 0.402 0.000 2.116 444 D HA -0.088 4.551 4.640 -0.001 0.000 0.193 444 D C 2.155 178.810 176.300 0.591 0.000 0.998 444 D CA 1.152 55.459 54.000 0.512 0.000 0.836 444 D CB -0.732 40.367 40.800 0.499 0.000 0.951 444 D HN 0.281 nan 8.370 nan 0.000 0.449 445 V N 1.198 121.325 119.914 0.356 0.000 2.252 445 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 445 V C 2.230 178.473 176.094 0.248 0.000 1.056 445 V CA 1.770 64.054 62.300 -0.027 0.000 1.022 445 V CB -0.595 31.059 31.823 -0.282 0.000 0.641 445 V HN 0.407 nan 8.190 nan 0.000 0.445 446 W N 1.023 122.430 121.300 0.179 0.000 2.304 446 W HA -0.283 4.377 4.660 0.000 0.000 0.315 446 W C 2.538 179.300 176.519 0.404 0.000 1.233 446 W CA 2.525 60.054 57.345 0.307 0.000 1.261 446 W CB -0.612 29.000 29.460 0.254 0.000 1.150 446 W HN 0.351 nan 8.180 nan 0.000 0.494 447 S N 0.428 116.559 115.700 0.718 0.000 2.402 447 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 447 S C 1.494 176.387 174.600 0.488 0.000 1.021 447 S CA 1.325 59.908 58.200 0.639 0.000 0.974 447 S CB -0.914 62.635 63.200 0.581 0.000 0.800 447 S HN 0.278 nan 8.310 nan 0.000 0.484 448 F N 2.736 122.865 119.950 0.298 0.000 2.069 448 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 448 F C 2.403 178.239 175.800 0.059 0.000 1.113 448 F CA 1.292 59.411 58.000 0.199 0.000 1.214 448 F CB -1.163 37.945 39.000 0.181 0.000 0.978 448 F HN 0.234 nan 8.300 nan 0.000 0.474 449 G N 1.017 109.786 108.800 -0.053 0.000 2.469 449 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 449 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 449 G C 1.696 176.586 174.900 -0.016 0.000 1.150 449 G CA 1.230 46.074 45.100 -0.427 0.000 0.763 449 G HN 0.360 nan 8.290 nan 0.000 0.561 450 I N 0.660 121.401 120.570 0.285 0.000 2.142 450 I HA -0.097 4.072 4.170 -0.001 0.000 0.240 450 I C 2.742 178.906 176.117 0.079 0.000 1.078 450 I CA 0.724 62.130 61.300 0.178 0.000 1.343 450 I CB -1.341 36.672 38.000 0.022 0.000 1.046 450 I HN 0.176 nan 8.210 nan 0.000 0.405 451 L N 0.584 121.880 121.223 0.122 0.000 2.021 451 L HA -0.282 4.057 4.340 -0.001 0.000 0.215 451 L C 2.716 179.501 176.870 -0.141 0.000 1.074 451 L CA 1.636 56.501 54.840 0.042 0.000 0.760 451 L CB -0.299 41.757 42.059 -0.005 0.000 0.889 451 L HN 0.204 nan 8.230 nan 0.000 0.433 452 L N -0.465 120.550 121.223 -0.347 0.000 2.064 452 L HA -0.314 4.026 4.340 -0.001 0.000 0.216 452 L C 2.715 179.497 176.870 -0.146 0.000 1.077 452 L CA 2.261 56.912 54.840 -0.316 0.000 0.766 452 L CB -1.243 40.564 42.059 -0.420 0.000 0.890 452 L HN 0.551 nan 8.230 nan 0.000 0.435 453 T N -3.432 111.080 114.554 -0.070 0.000 2.904 453 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 453 T C 1.574 176.264 174.700 -0.017 0.000 1.059 453 T CA 1.082 63.168 62.100 -0.024 0.000 1.137 453 T CB -0.226 68.638 68.868 -0.006 0.000 0.879 453 T HN 0.402 nan 8.240 nan 0.000 0.467 454 E N 1.226 121.433 120.200 0.013 0.000 2.058 454 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 454 E C 2.264 178.885 176.600 0.035 0.000 0.997 454 E CA 1.383 57.819 56.400 0.060 0.000 0.801 454 E CB -0.438 29.350 29.700 0.148 0.000 0.746 454 E HN 0.487 nan 8.360 nan 0.000 0.450 455 L N 0.739 121.965 121.223 0.006 0.000 2.131 455 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 455 L C 2.659 179.531 176.870 0.002 0.000 1.092 455 L CA 1.602 56.445 54.840 0.005 0.000 0.759 455 L CB -0.533 41.510 42.059 -0.028 0.000 0.903 455 L HN 0.305 nan 8.230 nan 0.000 0.435 456 T N -6.216 108.330 114.554 -0.013 0.000 3.044 456 T HA -0.014 4.336 4.350 -0.001 0.000 0.250 456 T C 1.460 176.159 174.700 -0.001 0.000 1.081 456 T CA 0.657 62.752 62.100 -0.009 0.000 1.040 456 T CB -0.214 68.642 68.868 -0.020 0.000 0.962 456 T HN 0.339 nan 8.240 nan 0.000 0.506 457 T N -0.156 114.397 114.554 -0.001 0.000 3.122 457 T HA 0.264 4.614 4.350 -0.001 0.000 0.250 457 T C 0.423 175.125 174.700 0.003 0.000 1.067 457 T CA -0.609 61.490 62.100 -0.002 0.000 0.966 457 T CB -0.383 68.481 68.868 -0.007 0.000 1.002 457 T HN 0.206 nan 8.240 nan 0.000 0.542 458 K N 1.027 121.432 120.400 0.009 0.000 3.150 458 K HA -0.180 4.140 4.320 -0.001 0.000 0.267 458 K C 1.048 177.661 176.600 0.022 0.000 1.028 458 K CA 0.714 57.007 56.287 0.009 0.000 0.753 458 K CB -2.440 30.050 32.500 -0.016 0.000 1.288 458 K HN 1.176 nan 8.250 nan 0.000 0.473 459 G N 0.046 108.873 108.800 0.044 0.000 2.132 459 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 459 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 459 G C -0.141 174.804 174.900 0.075 0.000 0.989 459 G CA 0.031 45.174 45.100 0.071 0.000 0.676 459 G HN 0.225 nan 8.290 nan 0.000 0.522 460 R N 0.610 121.140 120.500 0.050 0.000 2.316 460 R HA 0.388 4.727 4.340 -0.001 0.000 0.314 460 R C 1.005 177.337 176.300 0.053 0.000 1.069 460 R CA -0.484 55.641 56.100 0.043 0.000 0.959 460 R CB 0.863 31.171 30.300 0.013 0.000 0.987 460 R HN 0.257 nan 8.270 nan 0.000 0.446 461 V N 6.693 126.660 119.914 0.088 0.000 2.814 461 V HA -0.136 3.983 4.120 -0.001 0.000 0.298 461 V C -1.599 174.466 176.094 -0.048 0.000 1.195 461 V CA -0.033 62.323 62.300 0.094 0.000 1.323 461 V CB -0.420 31.478 31.823 0.126 0.000 0.842 461 V HN 0.609 nan 8.190 nan 0.000 0.494 462 P HA 0.227 nan 4.420 nan 0.000 0.274 462 P C -0.595 176.575 177.300 -0.217 0.000 1.256 462 P CA -0.340 62.534 63.100 -0.378 0.000 0.795 462 P CB 0.099 31.377 31.700 -0.703 0.000 1.038 463 Y N -2.773 117.449 120.300 -0.129 0.000 3.027 463 Y HA -0.155 4.395 4.550 -0.001 0.000 0.195 463 Y C -1.646 174.223 175.900 -0.050 0.000 1.381 463 Y CA -0.376 57.683 58.100 -0.067 0.000 1.015 463 Y CB -2.698 35.708 38.460 -0.090 0.000 1.329 463 Y HN 0.349 nan 8.280 nan 0.000 0.462 464 P HA 0.220 nan 4.420 nan 0.000 0.265 464 P C 1.236 178.560 177.300 0.039 0.000 1.193 464 P CA 1.622 64.740 63.100 0.031 0.000 0.765 464 P CB 1.407 33.112 31.700 0.009 0.000 0.823 465 G N 2.196 111.013 108.800 0.028 0.000 2.268 465 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.240 465 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.240 465 G C 0.129 175.029 174.900 -0.000 0.000 1.010 465 G CA 0.078 45.185 45.100 0.012 0.000 0.618 465 G HN 0.499 nan 8.290 nan 0.000 0.516 466 M N 0.667 120.270 119.600 0.006 0.000 2.409 466 M HA 0.683 5.163 4.480 -0.001 0.000 0.329 466 M C 0.444 176.728 176.300 -0.026 0.000 1.180 466 M CA -0.742 54.540 55.300 -0.031 0.000 1.053 466 M CB 2.151 34.714 32.600 -0.061 0.000 1.586 466 M HN -0.049 nan 8.290 nan 0.000 0.461 467 V N 1.644 121.530 119.914 -0.048 0.000 2.966 467 V HA 0.173 4.292 4.120 -0.001 0.000 0.317 467 V C 0.973 177.033 176.094 -0.058 0.000 1.070 467 V CA -0.358 61.922 62.300 -0.034 0.000 1.008 467 V CB 1.802 33.607 31.823 -0.030 0.000 1.070 467 V HN 0.871 nan 8.190 nan 0.000 0.457 468 N N 1.611 120.290 118.700 -0.035 0.000 2.049 468 N HA -0.232 4.508 4.740 -0.001 0.000 0.198 468 N C 1.758 177.215 175.510 -0.088 0.000 1.030 468 N CA 2.233 55.253 53.050 -0.049 0.000 0.870 468 N CB -0.529 37.950 38.487 -0.013 0.000 1.045 468 N HN 0.604 nan 8.380 nan 0.000 0.434 469 R N 1.216 121.672 120.500 -0.073 0.000 2.081 469 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 469 R C 1.930 178.164 176.300 -0.111 0.000 1.131 469 R CA 1.775 57.825 56.100 -0.083 0.000 0.960 469 R CB -0.131 30.132 30.300 -0.062 0.000 0.856 469 R HN 0.557 nan 8.270 nan 0.000 0.436 470 E N -0.688 119.441 120.200 -0.119 0.000 2.274 470 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 470 E C 1.757 178.225 176.600 -0.220 0.000 0.996 470 E CA 1.053 57.363 56.400 -0.151 0.000 0.840 470 E CB -0.133 29.484 29.700 -0.138 0.000 0.772 470 E HN 0.131 nan 8.360 nan 0.000 0.491 471 V N 1.902 121.657 119.914 -0.264 0.000 2.237 471 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 471 V C 2.467 178.366 176.094 -0.324 0.000 1.046 471 V CA 1.662 63.704 62.300 -0.431 0.000 1.007 471 V CB -0.573 30.928 31.823 -0.537 0.000 0.638 471 V HN 0.307 nan 8.190 nan 0.000 0.445 472 L N -0.177 120.904 121.223 -0.236 0.000 1.978 472 L HA -0.292 4.047 4.340 -0.001 0.000 0.218 472 L C 2.456 179.233 176.870 -0.156 0.000 1.075 472 L CA 2.257 56.983 54.840 -0.190 0.000 0.767 472 L CB -0.737 41.227 42.059 -0.158 0.000 0.890 472 L HN 0.413 nan 8.230 nan 0.000 0.434 473 D N -0.873 119.444 120.400 -0.139 0.000 2.103 473 D HA -0.223 4.417 4.640 -0.001 0.000 0.190 473 D C 2.301 178.541 176.300 -0.100 0.000 0.997 473 D CA 1.118 55.053 54.000 -0.109 0.000 0.833 473 D CB -0.241 40.496 40.800 -0.104 0.000 0.961 473 D HN 0.236 nan 8.370 nan 0.000 0.447 474 Q N 0.266 119.984 119.800 -0.137 0.000 2.030 474 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 474 Q C 2.558 178.570 176.000 0.019 0.000 0.986 474 Q CA 0.690 56.426 55.803 -0.112 0.000 0.843 474 Q CB -0.856 27.704 28.738 -0.297 0.000 0.904 474 Q HN 0.237 nan 8.270 nan 0.000 0.420 475 V N 1.199 121.105 119.914 -0.013 0.000 2.233 475 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 475 V C 2.367 178.488 176.094 0.045 0.000 1.050 475 V CA 2.171 64.505 62.300 0.056 0.000 1.010 475 V CB -0.652 31.170 31.823 -0.002 0.000 0.637 475 V HN 0.310 nan 8.190 nan 0.000 0.444 476 E N 0.354 120.539 120.200 -0.025 0.000 2.114 476 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 476 E C 2.234 178.841 176.600 0.011 0.000 1.008 476 E CA 1.512 57.896 56.400 -0.025 0.000 0.810 476 E CB -0.307 29.358 29.700 -0.059 0.000 0.739 476 E HN 0.414 nan 8.360 nan 0.000 0.456 477 R N -1.613 118.897 120.500 0.016 0.000 2.328 477 R HA 0.058 4.397 4.340 -0.001 0.000 0.200 477 R C 0.951 177.291 176.300 0.068 0.000 0.983 477 R CA 0.603 56.723 56.100 0.033 0.000 1.062 477 R CB 0.015 30.325 30.300 0.018 0.000 0.956 477 R HN 0.381 nan 8.270 nan 0.000 0.479 478 G N -0.106 108.748 108.800 0.090 0.000 2.194 478 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.236 478 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.236 478 G C 0.011 174.984 174.900 0.122 0.000 0.987 478 G CA -0.043 45.117 45.100 0.099 0.000 0.635 478 G HN 0.427 nan 8.290 nan 0.000 0.520 479 Y N 2.440 122.753 120.300 0.021 0.000 2.652 479 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 479 Y C 0.655 176.571 175.900 0.028 0.000 1.254 479 Y CA 0.318 58.432 58.100 0.023 0.000 1.480 479 Y CB 0.488 38.949 38.460 0.001 0.000 1.345 479 Y HN 0.270 nan 8.280 nan 0.000 0.617 480 R N 5.652 125.655 120.500 -0.828 0.000 2.536 480 R HA 0.201 4.541 4.340 -0.001 0.000 0.269 480 R C -1.081 174.754 176.300 -0.776 0.000 1.113 480 R CA -0.966 54.781 56.100 -0.589 0.000 0.948 480 R CB 1.299 31.481 30.300 -0.197 0.000 1.237 480 R HN 0.886 nan 8.270 nan 0.000 0.441 481 M N 4.518 123.807 119.600 -0.519 0.000 2.226 481 M HA -0.031 4.449 4.480 -0.001 0.000 0.352 481 M C -1.583 174.727 176.300 0.016 0.000 1.226 481 M CA 0.012 55.161 55.300 -0.251 0.000 0.943 481 M CB 0.019 32.459 32.600 -0.268 0.000 1.805 481 M HN 0.188 nan 8.290 nan 0.000 0.465 482 P HA 0.015 nan 4.420 nan 0.000 0.274 482 P C -0.583 176.483 177.300 -0.390 0.000 1.256 482 P CA -0.623 62.387 63.100 -0.150 0.000 0.795 482 P CB 0.411 32.045 31.700 -0.110 0.000 1.038 483 C N 2.448 121.243 119.300 -0.842 0.000 2.592 483 C HA 0.134 4.593 4.460 -0.001 0.000 0.408 483 C C -1.847 172.998 174.990 -0.242 0.000 1.436 483 C CA -0.936 57.654 59.018 -0.713 0.000 1.595 483 C CB -1.826 25.603 27.740 -0.519 0.000 2.487 483 C HN 0.403 nan 8.230 nan 0.000 0.610 484 P HA 0.128 nan 4.420 nan 0.000 0.266 484 P C -2.319 174.955 177.300 -0.043 0.000 1.193 484 P CA -0.463 62.605 63.100 -0.053 0.000 0.770 484 P CB -0.099 31.588 31.700 -0.020 0.000 0.836 485 P HA -0.053 nan 4.420 nan 0.000 0.265 485 P C 0.185 177.488 177.300 0.006 0.000 1.193 485 P CA 0.543 63.634 63.100 -0.015 0.000 0.765 485 P CB 0.252 31.946 31.700 -0.011 0.000 0.823 486 E N -2.098 118.112 120.200 0.016 0.000 3.799 486 E HA -0.248 4.102 4.350 -0.001 0.000 0.320 486 E C 0.143 176.787 176.600 0.073 0.000 0.760 486 E CA 0.622 57.049 56.400 0.046 0.000 1.153 486 E CB -1.861 27.870 29.700 0.051 0.000 1.589 486 E HN 0.564 nan 8.360 nan 0.000 0.448 487 C N 2.526 121.855 119.300 0.048 0.000 2.482 487 C HA 0.310 4.769 4.460 -0.001 0.000 0.378 487 C C -1.834 173.208 174.990 0.087 0.000 1.284 487 C CA -1.904 57.152 59.018 0.065 0.000 1.826 487 C CB -0.201 27.557 27.740 0.031 0.000 2.473 487 C HN 0.091 nan 8.230 nan 0.000 0.562 488 P HA -0.013 nan 4.420 nan 0.000 0.264 488 P C 0.805 178.186 177.300 0.136 0.000 1.173 488 P CA 0.675 63.871 63.100 0.160 0.000 0.761 488 P CB 0.480 32.330 31.700 0.250 0.000 0.794 489 E N 1.710 121.976 120.200 0.110 0.000 2.114 489 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 489 E C 1.858 178.546 176.600 0.147 0.000 1.008 489 E CA 2.196 58.665 56.400 0.115 0.000 0.810 489 E CB -0.702 29.048 29.700 0.083 0.000 0.739 489 E HN 0.644 nan 8.360 nan 0.000 0.456 490 S N 0.618 116.413 115.700 0.158 0.000 2.447 490 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 490 S C 1.994 176.752 174.600 0.263 0.000 1.006 490 S CA 0.813 59.130 58.200 0.195 0.000 0.957 490 S CB -0.170 63.148 63.200 0.197 0.000 0.773 490 S HN 0.160 nan 8.310 nan 0.000 0.507 491 L N 1.586 122.961 121.223 0.253 0.000 2.127 491 L HA 0.137 4.476 4.340 -0.001 0.000 0.203 491 L C 2.464 179.329 176.870 -0.008 0.000 1.080 491 L CA 1.781 56.714 54.840 0.155 0.000 0.768 491 L CB -1.064 41.015 42.059 0.033 0.000 0.924 491 L HN 0.486 nan 8.230 nan 0.000 0.444 492 H N -0.740 118.287 119.070 -0.072 0.000 2.426 492 H HA -0.228 4.327 4.556 -0.002 0.000 0.298 492 H C 1.658 176.878 175.328 -0.180 0.000 1.107 492 H CA 1.974 57.940 56.048 -0.136 0.000 1.298 492 H CB 0.141 29.865 29.762 -0.063 0.000 1.377 492 H HN 0.625 nan 8.280 nan 0.000 0.519 493 D N 0.168 120.485 120.400 -0.138 0.000 2.144 493 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 493 D C 2.415 178.508 176.300 -0.346 0.000 0.978 493 D CA 0.642 54.508 54.000 -0.223 0.000 0.833 493 D CB -0.338 40.417 40.800 -0.074 0.000 0.961 493 D HN 0.304 nan 8.370 nan 0.000 0.470 494 L N -0.023 120.996 121.223 -0.340 0.000 2.079 494 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 494 L C 2.333 178.851 176.870 -0.587 0.000 1.081 494 L CA 1.585 56.146 54.840 -0.466 0.000 0.752 494 L CB -0.443 41.352 42.059 -0.441 0.000 0.896 494 L HN 0.206 nan 8.230 nan 0.000 0.433 495 M N -2.493 116.664 119.600 -0.738 0.000 2.099 495 M HA -0.251 4.228 4.480 -0.001 0.000 0.262 495 M C 2.388 177.778 176.300 -1.516 0.000 1.067 495 M CA 1.779 56.299 55.300 -1.301 0.000 1.124 495 M CB -0.643 31.145 32.600 -1.354 0.000 1.353 495 M HN 0.323 nan 8.290 nan 0.000 0.410 496 C N 0.423 119.160 119.300 -0.938 0.000 2.411 496 C HA -0.165 4.295 4.460 -0.001 0.000 0.279 496 C C 2.653 177.424 174.990 -0.364 0.000 1.288 496 C CA 0.912 59.638 59.018 -0.487 0.000 1.764 496 C CB -1.258 26.258 27.740 -0.373 0.000 1.974 496 C HN 0.571 nan 8.230 nan 0.000 0.498 497 Q N -0.706 118.845 119.800 -0.414 0.000 2.119 497 Q HA -0.169 4.171 4.340 -0.001 0.000 0.201 497 Q C 2.260 178.066 176.000 -0.324 0.000 0.972 497 Q CA 1.707 57.315 55.803 -0.325 0.000 0.847 497 Q CB -0.292 28.237 28.738 -0.348 0.000 0.903 497 Q HN 0.711 nan 8.270 nan 0.000 0.433 498 C N -0.551 118.457 119.300 -0.487 0.000 2.437 498 C HA -0.093 4.366 4.460 -0.001 0.000 0.283 498 C C 1.113 175.941 174.990 -0.270 0.000 1.424 498 C CA 0.041 58.807 59.018 -0.421 0.000 1.782 498 C CB -0.811 26.587 27.740 -0.570 0.000 1.833 498 C HN 0.612 nan 8.230 nan 0.000 0.532 499 W N 1.144 122.209 121.300 -0.391 0.000 2.966 499 W HA 0.307 4.968 4.660 0.001 0.000 0.406 499 W C 0.521 176.979 176.519 -0.101 0.000 1.027 499 W CA -1.032 55.959 57.345 -0.591 0.000 1.930 499 W CB -0.846 28.105 29.460 -0.848 0.000 1.144 499 W HN 0.324 nan 8.180 nan 0.000 0.626 500 R N 1.143 121.733 120.500 0.149 0.000 2.585 500 R HA -0.042 4.297 4.340 -0.001 0.000 0.275 500 R C 1.573 178.031 176.300 0.263 0.000 1.018 500 R CA 0.181 56.371 56.100 0.150 0.000 1.072 500 R CB 0.892 31.223 30.300 0.051 0.000 0.953 500 R HN -0.013 nan 8.270 nan 0.000 0.419 501 K N 1.339 121.864 120.400 0.208 0.000 2.127 501 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 501 K C 0.295 176.970 176.600 0.125 0.000 1.047 501 K CA 1.612 58.002 56.287 0.172 0.000 0.927 501 K CB 0.100 32.661 32.500 0.103 0.000 0.716 501 K HN 0.476 nan 8.250 nan 0.000 0.450 502 D N -0.282 120.179 120.400 0.101 0.000 2.428 502 D HA 0.114 4.753 4.640 -0.001 0.000 0.221 502 D C -2.018 174.321 176.300 0.065 0.000 1.123 502 D CA -2.358 51.680 54.000 0.063 0.000 0.869 502 D CB 1.532 42.355 40.800 0.039 0.000 1.032 502 D HN -0.041 nan 8.370 nan 0.000 0.506 503 P HA -0.157 nan 4.420 nan 0.000 0.218 503 P C 1.012 178.338 177.300 0.043 0.000 1.146 503 P CA 0.857 63.998 63.100 0.069 0.000 0.820 503 P CB 0.508 32.236 31.700 0.046 0.000 0.778 504 E N -0.965 119.250 120.200 0.025 0.000 2.340 504 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 504 E C 1.298 177.889 176.600 -0.016 0.000 0.996 504 E CA 0.613 57.017 56.400 0.006 0.000 0.869 504 E CB 0.109 29.813 29.700 0.005 0.000 0.835 504 E HN 0.210 nan 8.360 nan 0.000 0.493 505 E N 0.268 120.457 120.200 -0.017 0.000 2.474 505 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 505 E C 0.370 176.921 176.600 -0.081 0.000 1.041 505 E CA 0.022 56.394 56.400 -0.048 0.000 0.874 505 E CB -0.005 29.674 29.700 -0.036 0.000 0.914 505 E HN 0.007 nan 8.360 nan 0.000 0.498 506 R N 1.986 122.453 120.500 -0.055 0.000 2.679 506 R HA 0.070 4.409 4.340 -0.001 0.000 0.268 506 R C -2.074 174.125 176.300 -0.168 0.000 1.044 506 R CA -0.878 55.165 56.100 -0.095 0.000 1.105 506 R CB 0.043 30.331 30.300 -0.020 0.000 0.989 506 R HN -0.008 nan 8.270 nan 0.000 0.447 507 P HA 0.046 nan 4.420 nan 0.000 0.274 507 P C -0.580 176.573 177.300 -0.245 0.000 1.246 507 P CA -0.459 62.439 63.100 -0.336 0.000 0.795 507 P CB 0.663 32.062 31.700 -0.500 0.000 1.006 508 T N -2.121 112.348 114.554 -0.142 0.000 2.788 508 T HA 0.220 4.569 4.350 -0.001 0.000 0.287 508 T C 1.053 175.696 174.700 -0.095 0.000 1.007 508 T CA -0.087 61.973 62.100 -0.066 0.000 1.005 508 T CB -0.117 68.784 68.868 0.053 0.000 1.012 508 T HN 0.123 nan 8.240 nan 0.000 0.530 509 F N 0.226 120.160 119.950 -0.027 0.000 2.163 509 F HA 0.069 4.595 4.527 -0.001 0.000 0.297 509 F C 2.796 178.577 175.800 -0.032 0.000 1.094 509 F CA 1.527 59.468 58.000 -0.099 0.000 1.290 509 F CB -0.424 38.480 39.000 -0.159 0.000 1.017 509 F HN 0.833 nan 8.300 nan 0.000 0.483 510 E N -0.108 120.210 120.200 0.197 0.000 2.114 510 E HA -0.342 4.008 4.350 -0.001 0.000 0.199 510 E C 2.198 178.875 176.600 0.129 0.000 1.008 510 E CA 1.781 58.264 56.400 0.139 0.000 0.810 510 E CB -0.607 29.167 29.700 0.124 0.000 0.739 510 E HN 0.601 nan 8.360 nan 0.000 0.456 511 Y N 1.000 121.315 120.300 0.026 0.000 2.163 511 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 511 Y C 2.300 178.220 175.900 0.034 0.000 1.136 511 Y CA 1.715 59.825 58.100 0.017 0.000 1.147 511 Y CB -0.237 38.208 38.460 -0.027 0.000 0.987 511 Y HN -0.007 nan 8.280 nan 0.000 0.509 512 L N 0.389 121.735 121.223 0.206 0.000 2.042 512 L HA -0.305 4.034 4.340 -0.001 0.000 0.210 512 L C 2.724 179.666 176.870 0.120 0.000 1.076 512 L CA 1.895 56.809 54.840 0.122 0.000 0.749 512 L CB -0.762 41.259 42.059 -0.063 0.000 0.893 512 L HN 0.379 nan 8.230 nan 0.000 0.432 513 Q N -0.133 119.720 119.800 0.088 0.000 2.014 513 Q HA -0.290 4.050 4.340 -0.001 0.000 0.207 513 Q C 2.280 178.320 176.000 0.068 0.000 0.993 513 Q CA 2.293 58.151 55.803 0.090 0.000 0.850 513 Q CB -0.165 28.621 28.738 0.080 0.000 0.916 513 Q HN 0.548 nan 8.270 nan 0.000 0.417 514 A N -0.123 122.702 122.820 0.007 0.000 1.930 514 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 514 A C 1.827 179.381 177.584 -0.049 0.000 1.175 514 A CA 1.241 53.256 52.037 -0.036 0.000 0.627 514 A CB -0.865 18.084 19.000 -0.085 0.000 0.815 514 A HN 0.632 nan 8.150 nan 0.000 0.443 515 F N 0.434 120.231 119.950 -0.255 0.000 2.186 515 F HA -0.059 4.468 4.527 0.000 0.000 0.299 515 F C 1.751 177.542 175.800 -0.014 0.000 1.090 515 F CA 1.483 59.367 58.000 -0.193 0.000 1.307 515 F CB -0.159 38.683 39.000 -0.264 0.000 1.019 515 F HN 0.131 nan 8.300 nan 0.000 0.489 516 L N 0.084 121.424 121.223 0.195 0.000 2.072 516 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 516 L C 2.358 179.252 176.870 0.039 0.000 1.079 516 L CA 1.378 56.286 54.840 0.113 0.000 0.752 516 L CB -0.789 41.375 42.059 0.175 0.000 0.906 516 L HN 0.117 nan 8.230 nan 0.000 0.436 517 E N 0.339 120.564 120.200 0.041 0.000 2.038 517 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 517 E C 1.415 178.021 176.600 0.009 0.000 1.000 517 E CA 1.652 58.075 56.400 0.038 0.000 0.803 517 E CB -0.150 29.569 29.700 0.032 0.000 0.750 517 E HN 0.452 nan 8.360 nan 0.000 0.448 518 D N -0.502 119.858 120.400 -0.067 0.000 2.363 518 D HA -0.070 4.569 4.640 -0.001 0.000 0.220 518 D C 1.163 177.333 176.300 -0.216 0.000 0.994 518 D CA 0.160 54.090 54.000 -0.117 0.000 0.890 518 D CB -0.207 40.505 40.800 -0.148 0.000 0.906 518 D HN 0.158 nan 8.370 nan 0.000 0.530 519 Y N 0.997 121.042 120.300 -0.426 0.000 1.929 519 Y HA -0.388 4.165 4.550 0.005 0.000 0.247 519 Y C 1.681 177.196 175.900 -0.642 0.000 1.176 519 Y CA 1.845 59.512 58.100 -0.721 0.000 1.075 519 Y CB -0.712 37.222 38.460 -0.876 0.000 0.907 519 Y HN -0.033 nan 8.280 nan 0.000 0.499 520 F N -0.968 118.938 119.950 -0.074 0.000 2.408 520 F HA -0.161 4.364 4.527 -0.003 0.000 0.300 520 F C 2.323 178.053 175.800 -0.117 0.000 1.090 520 F CA 1.577 59.518 58.000 -0.098 0.000 1.427 520 F CB -0.860 38.139 39.000 -0.002 0.000 1.070 520 F HN 0.050 nan 8.300 nan 0.000 0.549 521 T N -1.993 112.541 114.554 -0.033 0.000 2.953 521 T HA -0.048 4.301 4.350 -0.001 0.000 0.247 521 T C 2.102 176.724 174.700 -0.129 0.000 1.029 521 T CA 1.359 63.431 62.100 -0.048 0.000 1.144 521 T CB -0.172 68.681 68.868 -0.025 0.000 0.870 521 T HN 0.088 nan 8.240 nan 0.000 0.446 522 S N 0.573 116.143 115.700 -0.215 0.000 2.478 522 S HA 0.069 4.538 4.470 -0.001 0.000 0.222 522 S C 1.837 176.266 174.600 -0.285 0.000 1.008 522 S CA 0.638 58.708 58.200 -0.217 0.000 0.928 522 S CB 0.069 63.141 63.200 -0.214 0.000 0.781 522 S HN 0.476 nan 8.310 nan 0.000 0.518 523 T N 0.412 114.679 114.554 -0.479 0.000 3.174 523 T HA 0.182 4.531 4.350 -0.001 0.000 0.252 523 T C 0.016 174.394 174.700 -0.537 0.000 0.984 523 T CA 0.013 61.777 62.100 -0.559 0.000 1.113 523 T CB 0.271 68.577 68.868 -0.936 0.000 1.088 523 T HN 0.036 nan 8.240 nan 0.000 0.442 524 E N 2.354 122.115 120.200 -0.732 0.000 2.751 524 E HA 0.252 4.601 4.350 -0.001 0.000 0.219 524 E C -2.247 174.318 176.600 -0.058 0.000 1.060 524 E CA -1.768 54.442 56.400 -0.316 0.000 0.893 524 E CB 1.415 30.995 29.700 -0.201 0.000 1.300 524 E HN 0.313 nan 8.360 nan 0.000 0.433 525 P HA 0.024 nan 4.420 nan 0.000 0.245 525 P C 0.681 178.036 177.300 0.091 0.000 1.206 525 P CA 0.451 63.577 63.100 0.043 0.000 0.781 525 P CB 0.651 32.346 31.700 -0.007 0.000 0.994 526 Q N -1.294 118.558 119.800 0.086 0.000 2.198 526 Q HA 0.102 4.442 4.340 -0.001 0.000 0.209 526 Q C -0.025 176.038 176.000 0.106 0.000 0.848 526 Q CA -0.824 55.025 55.803 0.076 0.000 0.974 526 Q CB -0.833 27.925 28.738 0.033 0.000 1.115 526 Q HN 0.336 nan 8.270 nan 0.000 0.494 527 Y N 2.706 123.073 120.300 0.112 0.000 2.881 527 Y HA -0.119 4.429 4.550 -0.003 0.000 0.335 527 Y C -0.328 175.632 175.900 0.101 0.000 1.263 527 Y CA 0.710 58.909 58.100 0.165 0.000 1.572 527 Y CB 0.414 39.096 38.460 0.369 0.000 1.237 527 Y HN -0.033 nan 8.280 nan 0.000 0.568 528 Q N 8.458 127.806 119.800 -0.752 0.000 2.323 528 Q HA 0.350 4.689 4.340 -0.001 0.000 0.271 528 Q C -2.499 172.965 176.000 -0.893 0.000 1.048 528 Q CA -2.080 53.281 55.803 -0.737 0.000 0.792 528 Q CB 1.864 30.426 28.738 -0.293 0.000 1.280 528 Q HN 0.597 nan 8.270 nan 0.000 0.441 529 P HA 0.110 nan 4.420 nan 0.000 0.267 529 P C -0.173 177.048 177.300 -0.132 0.000 1.200 529 P CA 0.166 63.098 63.100 -0.280 0.000 0.772 529 P CB 0.795 32.462 31.700 -0.055 0.000 0.855 530 G N 1.022 109.813 108.800 -0.015 0.000 3.209 530 G HA2 0.208 4.167 3.960 -0.001 0.000 0.236 530 G HA3 0.208 4.167 3.960 -0.001 0.000 0.236 530 G C 0.596 175.506 174.900 0.016 0.000 1.329 530 G CA -0.285 44.814 45.100 -0.002 0.000 1.015 530 G HN 0.331 nan 8.290 nan 0.000 0.571 531 E N 0.251 120.458 120.200 0.012 0.000 2.038 531 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 531 E C 1.903 178.512 176.600 0.014 0.000 1.000 531 E CA 1.317 57.722 56.400 0.008 0.000 0.803 531 E CB 0.010 29.710 29.700 0.000 0.000 0.750 531 E HN 0.493 nan 8.360 nan 0.000 0.448 532 N N -0.668 118.045 118.700 0.021 0.000 2.407 532 N HA 0.115 4.854 4.740 -0.001 0.000 0.182 532 N C 0.813 176.352 175.510 0.049 0.000 1.079 532 N CA 0.149 53.210 53.050 0.018 0.000 0.882 532 N CB 1.235 39.724 38.487 0.003 0.000 1.106 532 N HN 0.042 nan 8.380 nan 0.000 0.461 533 L N 0.000 121.274 121.223 0.084 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.926 54.840 0.144 0.000 0.813 533 L CB 0.000 42.140 42.059 0.135 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502