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 3g82_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.261 176.300 -0.066 0.000 1.140 377 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 377 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 378 M N 0.311 119.891 119.600 -0.035 0.000 2.074 378 M HA 0.157 4.636 4.480 -0.001 0.000 0.259 378 M C 0.772 176.967 176.300 -0.175 0.000 1.079 378 M CA 1.574 56.813 55.300 -0.103 0.000 1.119 378 M CB -0.998 31.561 32.600 -0.069 0.000 1.297 378 M HN 0.164 nan 8.290 nan 0.000 0.416 379 F N -0.498 119.425 119.950 -0.045 0.000 2.373 379 F HA 0.109 4.636 4.527 -0.001 0.000 0.302 379 F C 1.108 176.878 175.800 -0.049 0.000 1.247 379 F CA -0.351 57.646 58.000 -0.005 0.000 1.169 379 F CB 0.035 39.034 39.000 -0.001 0.000 1.309 379 F HN 0.156 nan 8.300 nan 0.000 0.537 380 H N -0.649 118.544 119.070 0.205 0.000 2.544 380 H HA 0.204 4.759 4.556 -0.001 0.000 0.365 380 H C -0.318 175.031 175.328 0.035 0.000 1.268 380 H CA -0.584 55.531 56.048 0.111 0.000 1.400 380 H CB 0.421 30.257 29.762 0.123 0.000 1.538 380 H HN 0.249 nan 8.280 nan 0.000 0.597 381 K N 2.331 122.770 120.400 0.065 0.000 2.363 381 K HA 0.098 4.418 4.320 -0.001 0.000 0.289 381 K C -0.482 175.887 176.600 -0.384 0.000 1.063 381 K CA -0.259 55.899 56.287 -0.214 0.000 0.967 381 K CB -0.243 32.035 32.500 -0.370 0.000 0.987 381 K HN 0.484 nan 8.250 nan 0.000 0.473 382 I N 2.535 122.927 120.570 -0.297 0.000 2.587 382 I HA 0.013 4.183 4.170 -0.001 0.000 0.284 382 I C -0.495 175.398 176.117 -0.373 0.000 1.134 382 I CA -0.154 60.980 61.300 -0.277 0.000 1.410 382 I CB 0.041 37.901 38.000 -0.234 0.000 1.392 382 I HN 0.481 nan 8.210 nan 0.000 0.545 383 Y N 6.728 126.948 120.300 -0.134 0.000 2.933 383 Y HA 0.457 5.007 4.550 -0.001 0.000 0.380 383 Y C 0.175 176.019 175.900 -0.093 0.000 1.056 383 Y CA -0.504 57.520 58.100 -0.127 0.000 1.704 383 Y CB -0.355 37.948 38.460 -0.262 0.000 1.558 383 Y HN 0.455 nan 8.280 nan 0.000 0.501 384 I N 0.974 121.556 120.570 0.020 0.000 2.957 384 I HA 0.478 4.648 4.170 -0.001 0.000 0.310 384 I C -0.516 175.673 176.117 0.119 0.000 1.063 384 I CA -1.322 60.030 61.300 0.086 0.000 1.033 384 I CB 2.030 40.032 38.000 0.003 0.000 1.230 384 I HN 0.200 nan 8.210 nan 0.000 0.447 385 Q N 1.616 121.552 119.800 0.226 0.000 2.527 385 Q HA 0.444 4.783 4.340 -0.001 0.000 0.280 385 Q C -1.412 174.668 176.000 0.134 0.000 0.977 385 Q CA -1.072 54.828 55.803 0.162 0.000 0.837 385 Q CB 2.856 31.636 28.738 0.069 0.000 1.454 385 Q HN 0.532 nan 8.270 nan 0.000 0.387 386 K N 1.263 121.589 120.400 -0.124 0.000 2.237 386 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 386 K C -1.108 175.221 176.600 -0.451 0.000 1.015 386 K CA -0.173 55.840 56.287 -0.456 0.000 0.949 386 K CB 0.630 32.860 32.500 -0.450 0.000 0.976 386 K HN 0.654 nan 8.250 nan 0.000 0.472 387 H N 2.292 121.243 119.070 -0.199 0.000 2.877 387 H HA 0.160 4.716 4.556 -0.001 0.000 0.347 387 H C -0.960 174.279 175.328 -0.147 0.000 1.042 387 H CA -0.791 55.178 56.048 -0.131 0.000 1.276 387 H CB 1.778 31.483 29.762 -0.094 0.000 1.681 387 H HN 0.679 nan 8.280 nan 0.000 0.521 388 D N 1.163 121.538 120.400 -0.042 0.000 2.466 388 D HA 0.072 4.711 4.640 -0.001 0.000 0.262 388 D C 0.354 176.573 176.300 -0.136 0.000 1.177 388 D CA -0.223 53.737 54.000 -0.068 0.000 1.035 388 D CB 0.791 41.566 40.800 -0.041 0.000 1.105 388 D HN 0.534 nan 8.370 nan 0.000 0.551 389 N N -0.275 118.327 118.700 -0.164 0.000 2.686 389 N HA -0.161 4.579 4.740 -0.001 0.000 0.261 389 N C -0.442 174.493 175.510 -0.957 0.000 1.001 389 N CA 0.532 53.352 53.050 -0.384 0.000 0.764 389 N CB -1.280 37.127 38.487 -0.133 0.000 0.898 389 N HN 0.213 nan 8.380 nan 0.000 0.544 390 V N -3.278 116.207 119.914 -0.714 0.000 3.074 390 V HA 0.830 4.949 4.120 -0.001 0.000 0.314 390 V C 0.306 176.174 176.094 -0.377 0.000 1.117 390 V CA -0.903 61.010 62.300 -0.644 0.000 1.014 390 V CB 2.529 34.168 31.823 -0.306 0.000 1.057 390 V HN 0.111 nan 8.190 nan 0.000 0.438 391 S N 1.865 117.469 115.700 -0.160 0.000 2.561 391 S HA 0.781 5.250 4.470 -0.001 0.000 0.303 391 S C -0.674 173.924 174.600 -0.003 0.000 1.110 391 S CA -0.329 57.848 58.200 -0.039 0.000 1.034 391 S CB 1.169 64.416 63.200 0.078 0.000 1.010 391 S HN 0.644 nan 8.310 nan 0.000 0.482 392 I N 3.162 123.751 120.570 0.033 0.000 2.339 392 I HA 0.467 4.636 4.170 -0.001 0.000 0.290 392 I C -0.561 175.672 176.117 0.194 0.000 0.994 392 I CA -0.502 60.869 61.300 0.119 0.000 1.191 392 I CB 1.218 39.319 38.000 0.169 0.000 1.343 392 I HN 0.464 nan 8.210 nan 0.000 0.458 393 L N 6.595 127.924 121.223 0.177 0.000 2.322 393 L HA 0.642 4.982 4.340 -0.001 0.000 0.281 393 L C -1.549 175.447 176.870 0.210 0.000 1.014 393 L CA -0.272 54.679 54.840 0.186 0.000 0.815 393 L CB 1.077 43.193 42.059 0.095 0.000 1.247 393 L HN 0.387 nan 8.230 nan 0.000 0.421 394 F N 3.699 123.699 119.950 0.084 0.000 2.563 394 F HA 0.837 5.363 4.527 -0.001 0.000 0.316 394 F C -0.048 175.821 175.800 0.116 0.000 1.076 394 F CA -0.387 57.665 58.000 0.087 0.000 0.921 394 F CB 2.338 41.330 39.000 -0.014 0.000 1.209 394 F HN 0.530 nan 8.300 nan 0.000 0.462 395 A N 2.669 125.661 122.820 0.287 0.000 2.513 395 A HA 0.571 4.891 4.320 -0.001 0.000 0.296 395 A C -2.026 175.722 177.584 0.272 0.000 1.052 395 A CA -0.581 51.616 52.037 0.267 0.000 0.714 395 A CB 1.586 20.744 19.000 0.263 0.000 1.279 395 A HN 0.679 nan 8.150 nan 0.000 0.397 396 D N 1.119 121.650 120.400 0.218 0.000 2.490 396 D HA 0.583 5.222 4.640 -0.001 0.000 0.232 396 D C -0.314 176.090 176.300 0.174 0.000 1.053 396 D CA -0.480 53.630 54.000 0.182 0.000 0.914 396 D CB 1.102 41.977 40.800 0.125 0.000 1.431 396 D HN 0.391 nan 8.370 nan 0.000 0.483 397 I N 2.300 122.967 120.570 0.162 0.000 2.517 397 I HA 0.097 4.266 4.170 -0.001 0.000 0.285 397 I C 0.492 176.703 176.117 0.158 0.000 1.106 397 I CA -0.058 61.348 61.300 0.177 0.000 1.402 397 I CB 0.526 38.673 38.000 0.245 0.000 1.399 397 I HN 0.529 nan 8.210 nan 0.000 0.535 398 E N 5.301 125.579 120.200 0.128 0.000 2.257 398 E HA 0.348 4.697 4.350 -0.001 0.000 0.278 398 E C 0.812 177.476 176.600 0.106 0.000 1.049 398 E CA 0.250 56.710 56.400 0.100 0.000 0.876 398 E CB 0.388 30.131 29.700 0.072 0.000 1.035 398 E HN 0.812 nan 8.360 nan 0.000 0.419 399 G N 4.593 113.458 108.800 0.108 0.000 2.298 399 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.287 399 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.287 399 G C 0.159 175.125 174.900 0.110 0.000 1.075 399 G CA 0.325 45.478 45.100 0.089 0.000 0.960 399 G HN 0.644 nan 8.290 nan 0.000 0.502 400 F N 0.605 120.569 119.950 0.024 0.000 2.163 400 F HA 0.003 4.530 4.527 -0.001 0.000 0.297 400 F C 2.535 178.345 175.800 0.017 0.000 1.094 400 F CA 2.357 60.370 58.000 0.022 0.000 1.290 400 F CB -0.018 39.005 39.000 0.038 0.000 1.017 400 F HN 0.208 nan 8.300 nan 0.000 0.483 401 T N -0.452 114.197 114.554 0.158 0.000 2.821 401 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 401 T C 2.258 176.931 174.700 -0.045 0.000 1.046 401 T CA 1.412 63.548 62.100 0.061 0.000 1.139 401 T CB -0.721 68.219 68.868 0.120 0.000 0.871 401 T HN 0.452 nan 8.240 nan 0.000 0.454 402 S N 2.250 117.934 115.700 -0.028 0.000 2.382 402 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 402 S C 2.082 176.626 174.600 -0.094 0.000 1.027 402 S CA 1.066 59.241 58.200 -0.043 0.000 0.991 402 S CB -0.679 62.512 63.200 -0.016 0.000 0.823 402 S HN 0.419 nan 8.310 nan 0.000 0.469 403 L N 2.013 123.144 121.223 -0.155 0.000 2.109 403 L HA 0.394 4.733 4.340 -0.001 0.000 0.207 403 L C 2.379 179.081 176.870 -0.281 0.000 1.086 403 L CA 1.625 56.340 54.840 -0.210 0.000 0.760 403 L CB -1.109 40.807 42.059 -0.239 0.000 0.910 403 L HN 0.298 nan 8.230 nan 0.000 0.437 404 A N -0.499 122.076 122.820 -0.408 0.000 2.259 404 A HA -0.090 4.229 4.320 -0.001 0.000 0.212 404 A C 2.316 179.798 177.584 -0.170 0.000 1.178 404 A CA 1.265 53.086 52.037 -0.361 0.000 0.734 404 A CB -1.028 17.739 19.000 -0.389 0.000 0.774 404 A HN 0.735 nan 8.150 nan 0.000 0.481 405 S N -1.405 114.216 115.700 -0.131 0.000 2.470 405 S HA -0.046 4.424 4.470 -0.001 0.000 0.222 405 S C 1.706 176.265 174.600 -0.069 0.000 1.024 405 S CA 0.715 58.868 58.200 -0.077 0.000 0.931 405 S CB -0.121 63.044 63.200 -0.058 0.000 0.791 405 S HN 0.654 nan 8.310 nan 0.000 0.513 406 Q N 0.636 120.386 119.800 -0.084 0.000 2.141 406 Q HA 0.259 4.599 4.340 -0.001 0.000 0.194 406 Q C 0.744 176.705 176.000 -0.065 0.000 0.975 406 Q CA 0.772 56.535 55.803 -0.066 0.000 0.834 406 Q CB -0.271 28.427 28.738 -0.067 0.000 0.916 406 Q HN 0.551 nan 8.270 nan 0.000 0.484 407 C N 2.250 121.500 119.300 -0.083 0.000 2.595 407 C HA 0.358 4.817 4.460 -0.001 0.000 0.384 407 C C 1.088 176.042 174.990 -0.061 0.000 1.289 407 C CA -1.059 57.916 59.018 -0.070 0.000 2.372 407 C CB -0.054 27.636 27.740 -0.083 0.000 2.593 407 C HN 0.482 nan 8.230 nan 0.000 0.639 408 T N -0.414 114.115 114.554 -0.043 0.000 2.856 408 T HA 0.370 4.719 4.350 -0.001 0.000 0.306 408 T C 1.153 175.838 174.700 -0.025 0.000 1.062 408 T CA 0.064 62.147 62.100 -0.029 0.000 1.083 408 T CB 0.685 69.541 68.868 -0.020 0.000 0.984 408 T HN 0.928 nan 8.240 nan 0.000 0.542 409 A N 1.338 124.152 122.820 -0.010 0.000 1.917 409 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 409 A C 2.443 180.036 177.584 0.015 0.000 1.182 409 A CA 1.941 53.983 52.037 0.008 0.000 0.633 409 A CB -1.025 17.986 19.000 0.019 0.000 0.819 409 A HN 0.951 nan 8.150 nan 0.000 0.448 410 Q N -1.224 118.580 119.800 0.006 0.000 2.230 410 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 410 Q C 2.010 178.008 176.000 -0.002 0.000 0.963 410 Q CA 1.204 57.011 55.803 0.006 0.000 0.866 410 Q CB -0.098 28.642 28.738 0.002 0.000 0.931 410 Q HN 0.862 nan 8.270 nan 0.000 0.452 411 E N 0.523 120.715 120.200 -0.014 0.000 2.106 411 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 411 E C 1.630 178.213 176.600 -0.029 0.000 0.984 411 E CA 0.498 56.882 56.400 -0.026 0.000 0.806 411 E CB 0.197 29.875 29.700 -0.036 0.000 0.750 411 E HN 0.161 nan 8.360 nan 0.000 0.458 412 L N 0.037 121.249 121.223 -0.019 0.000 2.027 412 L HA -0.166 4.173 4.340 -0.001 0.000 0.206 412 L C 2.364 179.257 176.870 0.037 0.000 1.074 412 L CA 1.147 55.989 54.840 0.005 0.000 0.745 412 L CB -0.679 41.399 42.059 0.032 0.000 0.898 412 L HN 0.085 nan 8.230 nan 0.000 0.433 413 V N -1.136 118.806 119.914 0.046 0.000 2.490 413 V HA -0.333 3.786 4.120 -0.001 0.000 0.250 413 V C 2.525 178.621 176.094 0.004 0.000 1.061 413 V CA 1.559 63.885 62.300 0.044 0.000 1.064 413 V CB -0.579 31.272 31.823 0.047 0.000 0.670 413 V HN 0.409 nan 8.190 nan 0.000 0.461 414 M N 0.016 119.608 119.600 -0.014 0.000 2.065 414 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 414 M C 2.388 178.645 176.300 -0.073 0.000 1.071 414 M CA 2.526 57.805 55.300 -0.036 0.000 1.109 414 M CB -0.621 31.959 32.600 -0.034 0.000 1.313 414 M HN 0.449 nan 8.290 nan 0.000 0.408 415 T N 1.048 115.552 114.554 -0.083 0.000 2.684 415 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 415 T C 1.674 176.229 174.700 -0.242 0.000 1.036 415 T CA 1.207 63.226 62.100 -0.136 0.000 1.148 415 T CB -0.477 68.325 68.868 -0.111 0.000 0.863 415 T HN 0.155 nan 8.240 nan 0.000 0.436 416 L N 1.980 123.078 121.223 -0.209 0.000 1.971 416 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 416 L C 2.406 179.017 176.870 -0.432 0.000 1.072 416 L CA 1.776 56.394 54.840 -0.369 0.000 0.758 416 L CB -0.845 41.192 42.059 -0.036 0.000 0.889 416 L HN 0.213 nan 8.230 nan 0.000 0.433 417 N N -0.702 117.914 118.700 -0.139 0.000 2.120 417 N HA -0.240 4.499 4.740 -0.001 0.000 0.188 417 N C 1.853 177.285 175.510 -0.129 0.000 1.024 417 N CA 1.432 54.448 53.050 -0.055 0.000 0.852 417 N CB -0.105 38.380 38.487 -0.004 0.000 1.003 417 N HN 0.355 nan 8.380 nan 0.000 0.424 418 E N 0.116 120.215 120.200 -0.167 0.000 2.085 418 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 418 E C 1.933 178.380 176.600 -0.255 0.000 0.994 418 E CA 0.876 57.177 56.400 -0.164 0.000 0.801 418 E CB -0.626 28.990 29.700 -0.140 0.000 0.743 418 E HN 0.419 nan 8.360 nan 0.000 0.453 419 L N -0.669 120.272 121.223 -0.471 0.000 2.005 419 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 419 L C 2.037 178.395 176.870 -0.853 0.000 1.072 419 L CA 1.679 56.058 54.840 -0.768 0.000 0.744 419 L CB -0.534 40.819 42.059 -1.175 0.000 0.895 419 L HN 0.139 nan 8.230 nan 0.000 0.433 420 F N -0.189 119.423 119.950 -0.563 0.000 2.259 420 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 420 F C 2.524 178.242 175.800 -0.137 0.000 1.088 420 F CA 0.635 58.368 58.000 -0.445 0.000 1.358 420 F CB -1.653 37.213 39.000 -0.223 0.000 1.040 420 F HN 0.163 nan 8.300 nan 0.000 0.505 421 A N 0.134 122.986 122.820 0.054 0.000 1.908 421 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 421 A C 2.301 179.918 177.584 0.054 0.000 1.181 421 A CA 1.975 54.044 52.037 0.053 0.000 0.627 421 A CB -0.689 18.319 19.000 0.014 0.000 0.818 421 A HN 0.235 nan 8.150 nan 0.000 0.445 422 R N -1.282 119.232 120.500 0.024 0.000 2.073 422 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 422 R C 1.717 178.135 176.300 0.197 0.000 1.134 422 R CA 1.530 57.676 56.100 0.077 0.000 0.952 422 R CB -0.725 29.605 30.300 0.050 0.000 0.850 422 R HN 0.453 nan 8.270 nan 0.000 0.433 423 F N 0.929 120.814 119.950 -0.109 0.000 2.126 423 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 423 F C 1.884 177.654 175.800 -0.051 0.000 1.096 423 F CA 1.513 59.393 58.000 -0.200 0.000 1.255 423 F CB -0.841 37.792 39.000 -0.612 0.000 0.997 423 F HN 0.089 nan 8.300 nan 0.000 0.479 424 D N -0.334 120.205 120.400 0.232 0.000 2.219 424 D HA -0.107 4.532 4.640 -0.001 0.000 0.205 424 D C 2.194 178.550 176.300 0.094 0.000 0.970 424 D CA 0.889 55.001 54.000 0.186 0.000 0.851 424 D CB -0.169 40.725 40.800 0.156 0.000 0.943 424 D HN 0.218 nan 8.370 nan 0.000 0.488 425 K N -0.095 120.350 120.400 0.075 0.000 2.062 425 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 425 K C 2.125 178.733 176.600 0.014 0.000 1.051 425 K CA 0.563 56.871 56.287 0.034 0.000 0.941 425 K CB -0.007 32.511 32.500 0.029 0.000 0.719 425 K HN 0.162 nan 8.250 nan 0.000 0.440 426 L N 0.423 121.657 121.223 0.017 0.000 2.046 426 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 426 L C 2.604 179.456 176.870 -0.030 0.000 1.077 426 L CA 1.015 55.841 54.840 -0.023 0.000 0.747 426 L CB -0.887 41.137 42.059 -0.058 0.000 0.896 426 L HN 0.156 nan 8.230 nan 0.000 0.432 427 A N 0.992 123.816 122.820 0.006 0.000 1.869 427 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 427 A C 2.594 180.156 177.584 -0.036 0.000 1.203 427 A CA 2.574 54.615 52.037 0.007 0.000 0.638 427 A CB -1.035 17.997 19.000 0.053 0.000 0.831 427 A HN 0.425 nan 8.150 nan 0.000 0.450 428 A N -0.544 122.253 122.820 -0.038 0.000 1.978 428 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 428 A C 1.901 179.407 177.584 -0.130 0.000 1.170 428 A CA 1.760 53.759 52.037 -0.063 0.000 0.636 428 A CB -0.599 18.375 19.000 -0.043 0.000 0.810 428 A HN 0.712 nan 8.150 nan 0.000 0.448 429 E N -0.089 120.032 120.200 -0.132 0.000 2.106 429 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 429 E C 0.698 177.096 176.600 -0.338 0.000 0.984 429 E CA 0.953 57.239 56.400 -0.190 0.000 0.806 429 E CB -0.229 29.404 29.700 -0.111 0.000 0.750 429 E HN 0.538 nan 8.360 nan 0.000 0.458 430 N N 0.721 119.281 118.700 -0.234 0.000 2.314 430 N HA -0.024 4.715 4.740 -0.001 0.000 0.200 430 N C -0.685 174.759 175.510 -0.110 0.000 1.135 430 N CA 0.224 53.168 53.050 -0.178 0.000 0.835 430 N CB 0.188 38.648 38.487 -0.044 0.000 0.989 430 N HN 0.261 nan 8.380 nan 0.000 0.478 431 H N -1.797 117.275 119.070 0.003 0.000 2.756 431 H HA -0.160 4.396 4.556 -0.001 0.000 0.315 431 H C -0.424 174.896 175.328 -0.013 0.000 1.210 431 H CA 0.318 56.364 56.048 -0.003 0.000 1.150 431 H CB -2.358 27.410 29.762 0.010 0.000 1.463 431 H HN 0.226 nan 8.280 nan 0.000 0.427 432 C N 1.178 120.496 119.300 0.030 0.000 2.456 432 C HA 0.613 5.073 4.460 -0.001 0.000 0.325 432 C C 0.928 175.891 174.990 -0.046 0.000 1.217 432 C CA -0.861 58.157 59.018 -0.000 0.000 1.687 432 C CB 1.921 29.661 27.740 -0.001 0.000 2.270 432 C HN 0.531 nan 8.230 nan 0.000 0.499 433 L N 4.438 125.607 121.223 -0.089 0.000 2.280 433 L HA 0.493 4.832 4.340 -0.001 0.000 0.287 433 L C 0.337 177.085 176.870 -0.204 0.000 1.023 433 L CA -0.198 54.546 54.840 -0.160 0.000 0.819 433 L CB 0.210 42.135 42.059 -0.224 0.000 1.212 433 L HN 0.616 nan 8.230 nan 0.000 0.420 434 R N 4.335 124.708 120.500 -0.212 0.000 2.489 434 R HA 0.134 4.474 4.340 -0.001 0.000 0.287 434 R C 0.255 176.326 176.300 -0.381 0.000 1.053 434 R CA 0.549 56.454 56.100 -0.325 0.000 1.036 434 R CB 0.651 30.817 30.300 -0.224 0.000 0.966 434 R HN 0.832 nan 8.270 nan 0.000 0.432 435 I N 2.250 122.498 120.570 -0.537 0.000 3.025 435 I HA 0.135 4.304 4.170 -0.001 0.000 0.236 435 I C 0.626 176.424 176.117 -0.531 0.000 1.063 435 I CA 0.600 61.631 61.300 -0.448 0.000 1.476 435 I CB -0.027 37.656 38.000 -0.528 0.000 1.331 435 I HN 0.409 nan 8.210 nan 0.000 0.457 436 K N 0.548 120.375 120.400 -0.954 0.000 2.532 436 K HA 0.576 4.896 4.320 -0.001 0.000 0.265 436 K C -1.691 174.499 176.600 -0.684 0.000 0.948 436 K CA -0.619 55.278 56.287 -0.650 0.000 0.842 436 K CB 2.501 34.759 32.500 -0.404 0.000 1.392 436 K HN 0.011 nan 8.250 nan 0.000 0.436 437 I N 4.430 124.769 120.570 -0.385 0.000 2.362 437 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 437 I C -0.531 175.487 176.117 -0.165 0.000 0.994 437 I CA -0.720 60.374 61.300 -0.344 0.000 1.158 437 I CB 1.210 38.980 38.000 -0.383 0.000 1.315 437 I HN 0.329 nan 8.210 nan 0.000 0.451 438 L N 7.126 128.291 121.223 -0.097 0.000 2.360 438 L HA 0.442 4.781 4.340 -0.001 0.000 0.265 438 L C 1.214 178.051 176.870 -0.055 0.000 1.066 438 L CA -0.263 54.559 54.840 -0.030 0.000 0.929 438 L CB 0.317 42.398 42.059 0.036 0.000 1.306 438 L HN 0.983 nan 8.230 nan 0.000 0.434 439 G N 2.710 111.478 108.800 -0.054 0.000 2.793 439 G HA2 -0.445 3.514 3.960 -0.001 0.000 0.334 439 G HA3 -0.445 3.514 3.960 -0.001 0.000 0.334 439 G C 0.779 175.643 174.900 -0.058 0.000 1.186 439 G CA 0.696 45.754 45.100 -0.069 0.000 0.960 439 G HN 0.783 nan 8.290 nan 0.000 0.562 440 D N 0.776 121.034 120.400 -0.237 0.000 2.339 440 D HA 0.143 4.782 4.640 -0.001 0.000 0.217 440 D C 0.912 177.261 176.300 0.081 0.000 1.050 440 D CA 0.762 54.658 54.000 -0.174 0.000 0.856 440 D CB -0.453 39.936 40.800 -0.685 0.000 0.922 440 D HN 0.649 nan 8.370 nan 0.000 0.518 441 C N 1.085 120.403 119.300 0.030 0.000 2.295 441 C HA 0.619 5.079 4.460 -0.001 0.000 0.331 441 C C -0.992 173.999 174.990 0.001 0.000 1.280 441 C CA -0.775 58.291 59.018 0.080 0.000 1.746 441 C CB -0.747 27.039 27.740 0.076 0.000 2.328 441 C HN 0.316 nan 8.230 nan 0.000 0.521 442 Y N 6.160 126.414 120.300 -0.077 0.000 2.409 442 Y HA 0.705 5.255 4.550 -0.001 0.000 0.343 442 Y C -0.912 174.922 175.900 -0.109 0.000 0.973 442 Y CA -0.673 57.298 58.100 -0.216 0.000 1.064 442 Y CB 1.309 39.747 38.460 -0.037 0.000 1.207 442 Y HN 0.789 nan 8.280 nan 0.000 0.452 443 Y N 4.828 124.606 120.300 -0.870 0.000 2.358 443 Y HA 0.631 5.180 4.550 -0.001 0.000 0.324 443 Y C -1.280 174.151 175.900 -0.782 0.000 1.123 443 Y CA -1.766 55.814 58.100 -0.865 0.000 1.067 443 Y CB 0.084 37.649 38.460 -1.492 0.000 1.230 443 Y HN 0.825 nan 8.280 nan 0.000 0.429 444 C N 2.415 121.428 119.300 -0.478 0.000 2.668 444 C HA 0.957 5.417 4.460 -0.001 0.000 0.355 444 C C -0.548 174.358 174.990 -0.140 0.000 1.277 444 C CA -0.946 57.858 59.018 -0.358 0.000 1.787 444 C CB 1.395 28.990 27.740 -0.242 0.000 2.233 444 C HN 1.033 nan 8.230 nan 0.000 0.495 445 V N 0.201 120.050 119.914 -0.108 0.000 3.158 445 V HA 0.856 4.975 4.120 -0.001 0.000 0.315 445 V C -0.457 175.613 176.094 -0.039 0.000 1.148 445 V CA -0.045 62.228 62.300 -0.046 0.000 1.042 445 V CB 2.318 34.117 31.823 -0.039 0.000 1.101 445 V HN 1.224 nan 8.190 nan 0.000 0.448 446 S N 1.148 116.835 115.700 -0.022 0.000 2.677 446 S HA 0.696 5.165 4.470 -0.001 0.000 0.283 446 S C -0.108 174.474 174.600 -0.029 0.000 1.159 446 S CA 0.415 58.616 58.200 0.001 0.000 1.001 446 S CB 0.880 64.112 63.200 0.054 0.000 1.032 446 S HN 2.166 nan 8.310 nan 0.000 0.487 447 G N 3.541 112.314 108.800 -0.046 0.000 2.192 447 G HA2 0.007 3.967 3.960 -0.001 0.000 0.152 447 G HA3 0.007 3.967 3.960 -0.001 0.000 0.152 447 G C -0.816 174.009 174.900 -0.125 0.000 1.057 447 G CA -0.275 44.768 45.100 -0.095 0.000 0.748 447 G HN 0.758 nan 8.290 nan 0.000 0.488 448 L N -0.442 120.715 121.223 -0.111 0.000 2.415 448 L HA 0.574 4.914 4.340 -0.001 0.000 0.256 448 L C -1.155 175.652 176.870 -0.105 0.000 1.010 448 L CA -2.043 52.709 54.840 -0.146 0.000 0.826 448 L CB 2.371 44.314 42.059 -0.193 0.000 1.405 448 L HN -0.029 nan 8.230 nan 0.000 0.410 449 P HA -0.027 nan 4.420 nan 0.000 0.220 449 P C 0.109 177.394 177.300 -0.026 0.000 1.152 449 P CA 0.807 63.858 63.100 -0.082 0.000 0.812 449 P CB 0.578 32.252 31.700 -0.043 0.000 0.792 450 E N -0.079 120.117 120.200 -0.006 0.000 2.283 450 E HA 0.472 4.821 4.350 -0.001 0.000 0.267 450 E C -0.409 176.193 176.600 0.003 0.000 1.045 450 E CA -0.752 55.661 56.400 0.021 0.000 0.884 450 E CB 1.532 31.243 29.700 0.018 0.000 1.106 450 E HN -0.000 nan 8.360 nan 0.000 0.408 451 A N 3.083 125.915 122.820 0.019 0.000 2.296 451 A HA 0.421 4.740 4.320 -0.001 0.000 0.264 451 A C -0.069 177.517 177.584 0.004 0.000 1.097 451 A CA -0.113 51.926 52.037 0.002 0.000 0.811 451 A CB 0.629 19.637 19.000 0.014 0.000 1.072 451 A HN 0.675 nan 8.150 nan 0.000 0.495 452 R N -0.364 120.147 120.500 0.019 0.000 2.566 452 R HA 0.500 4.839 4.340 -0.001 0.000 0.271 452 R C 0.197 176.587 176.300 0.149 0.000 1.071 452 R CA 0.027 56.158 56.100 0.051 0.000 0.915 452 R CB 1.568 31.881 30.300 0.023 0.000 1.228 452 R HN 0.814 nan 8.270 nan 0.000 0.449 453 A N 2.212 125.106 122.820 0.124 0.000 2.067 453 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 453 A C 1.137 178.779 177.584 0.097 0.000 1.156 453 A CA 1.567 53.701 52.037 0.162 0.000 0.683 453 A CB -0.235 18.831 19.000 0.109 0.000 0.808 453 A HN 0.806 nan 8.150 nan 0.000 0.455 454 D N -0.924 119.524 120.400 0.081 0.000 2.319 454 D HA -0.018 4.622 4.640 -0.001 0.000 0.230 454 D C 1.367 177.691 176.300 0.041 0.000 1.094 454 D CA 0.496 54.566 54.000 0.117 0.000 0.856 454 D CB -0.357 40.503 40.800 0.100 0.000 0.915 454 D HN 0.750 nan 8.370 nan 0.000 0.517 455 H N -1.260 117.807 119.070 -0.006 0.000 2.352 455 H HA -0.038 4.517 4.556 -0.002 0.000 0.299 455 H C 1.896 177.187 175.328 -0.061 0.000 1.097 455 H CA 1.740 57.757 56.048 -0.053 0.000 1.311 455 H CB -0.487 29.201 29.762 -0.124 0.000 1.377 455 H HN 0.107 nan 8.280 nan 0.000 0.504 456 A N 0.734 123.227 122.820 -0.546 0.000 1.968 456 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 456 A C 1.887 179.391 177.584 -0.133 0.000 1.169 456 A CA 1.271 53.127 52.037 -0.303 0.000 0.638 456 A CB -0.819 17.949 19.000 -0.386 0.000 0.812 456 A HN 0.692 nan 8.150 nan 0.000 0.446 457 H N -0.945 118.134 119.070 0.014 0.000 2.353 457 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 457 H C 2.273 177.662 175.328 0.100 0.000 1.090 457 H CA 1.619 57.744 56.048 0.128 0.000 1.327 457 H CB -0.444 29.394 29.762 0.127 0.000 1.383 457 H HN 0.536 nan 8.280 nan 0.000 0.508 458 C N -0.018 119.402 119.300 0.201 0.000 2.386 458 C HA -0.268 4.192 4.460 -0.001 0.000 0.279 458 C C 3.047 178.088 174.990 0.084 0.000 1.208 458 C CA 0.934 60.044 59.018 0.154 0.000 1.747 458 C CB -1.069 26.767 27.740 0.160 0.000 2.046 458 C HN 0.715 nan 8.230 nan 0.000 0.453 459 C N 0.319 119.656 119.300 0.062 0.000 2.385 459 C HA -0.131 4.328 4.460 -0.001 0.000 0.275 459 C C 2.776 177.771 174.990 0.009 0.000 1.207 459 C CA 1.540 60.580 59.018 0.036 0.000 1.760 459 C CB -1.383 26.383 27.740 0.043 0.000 2.051 459 C HN 0.574 nan 8.230 nan 0.000 0.467 460 V N 0.491 120.403 119.914 -0.004 0.000 2.295 460 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 460 V C 2.557 178.574 176.094 -0.127 0.000 1.049 460 V CA 1.963 64.207 62.300 -0.093 0.000 1.024 460 V CB -0.653 31.066 31.823 -0.174 0.000 0.648 460 V HN 0.497 nan 8.190 nan 0.000 0.447 461 E N -0.646 119.522 120.200 -0.052 0.000 2.153 461 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 461 E C 1.991 178.567 176.600 -0.039 0.000 0.988 461 E CA 1.379 57.761 56.400 -0.029 0.000 0.811 461 E CB -0.343 29.394 29.700 0.062 0.000 0.746 461 E HN 0.569 nan 8.360 nan 0.000 0.466 462 M N 0.184 119.766 119.600 -0.031 0.000 2.077 462 M HA -0.024 4.455 4.480 -0.001 0.000 0.261 462 M C 2.086 178.330 176.300 -0.095 0.000 1.070 462 M CA 2.147 57.415 55.300 -0.054 0.000 1.125 462 M CB -0.890 31.694 32.600 -0.026 0.000 1.339 462 M HN 0.042 nan 8.290 nan 0.000 0.409 463 G N 0.446 109.202 108.800 -0.073 0.000 2.476 463 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 463 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 463 G C 1.437 176.282 174.900 -0.091 0.000 1.164 463 G CA 1.416 46.470 45.100 -0.077 0.000 0.768 463 G HN 0.432 nan 8.290 nan 0.000 0.560 464 M N 1.098 120.643 119.600 -0.091 0.000 2.082 464 M HA -0.078 4.401 4.480 -0.001 0.000 0.258 464 M C 2.105 178.363 176.300 -0.070 0.000 1.071 464 M CA 1.364 56.617 55.300 -0.079 0.000 1.103 464 M CB -1.246 31.304 32.600 -0.085 0.000 1.307 464 M HN 0.127 nan 8.290 nan 0.000 0.409 465 D N -0.332 120.020 120.400 -0.079 0.000 2.144 465 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 465 D C 2.140 178.364 176.300 -0.126 0.000 0.984 465 D CA 1.040 54.991 54.000 -0.081 0.000 0.834 465 D CB -0.232 40.522 40.800 -0.077 0.000 0.955 465 D HN 0.362 nan 8.370 nan 0.000 0.465 466 M N 0.010 119.478 119.600 -0.220 0.000 2.108 466 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 466 M C 1.927 178.125 176.300 -0.170 0.000 1.066 466 M CA 0.891 55.953 55.300 -0.397 0.000 1.107 466 M CB -0.001 32.293 32.600 -0.510 0.000 1.356 466 M HN 0.024 nan 8.290 nan 0.000 0.406 467 I N 0.082 120.601 120.570 -0.086 0.000 2.113 467 I HA -0.279 3.891 4.170 -0.001 0.000 0.238 467 I C 2.363 178.484 176.117 0.007 0.000 1.070 467 I CA 1.746 63.036 61.300 -0.016 0.000 1.332 467 I CB -1.353 36.639 38.000 -0.013 0.000 1.044 467 I HN 0.413 nan 8.210 nan 0.000 0.402 468 E N 0.636 120.832 120.200 -0.006 0.000 2.106 468 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 468 E C 2.227 178.841 176.600 0.022 0.000 0.984 468 E CA 1.161 57.564 56.400 0.006 0.000 0.806 468 E CB 0.139 29.838 29.700 -0.002 0.000 0.750 468 E HN 0.428 nan 8.360 nan 0.000 0.458 469 A N 1.480 124.318 122.820 0.029 0.000 1.972 469 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 469 A C 2.145 179.799 177.584 0.117 0.000 1.169 469 A CA 0.790 52.873 52.037 0.077 0.000 0.635 469 A CB -0.424 18.642 19.000 0.111 0.000 0.810 469 A HN 0.344 nan 8.150 nan 0.000 0.446 470 I N -0.124 120.529 120.570 0.138 0.000 2.439 470 I HA -0.115 4.055 4.170 -0.001 0.000 0.251 470 I C 1.984 178.127 176.117 0.044 0.000 1.139 470 I CA 1.548 62.916 61.300 0.114 0.000 1.438 470 I CB -0.535 37.560 38.000 0.158 0.000 1.085 470 I HN 0.255 nan 8.210 nan 0.000 0.427 471 S N 0.987 116.709 115.700 0.037 0.000 2.428 471 S HA -0.034 4.435 4.470 -0.001 0.000 0.230 471 S C 1.911 176.516 174.600 0.008 0.000 1.014 471 S CA 0.851 59.062 58.200 0.018 0.000 0.957 471 S CB -0.056 63.154 63.200 0.017 0.000 0.784 471 S HN 0.419 nan 8.310 nan 0.000 0.499 472 L N 0.587 121.816 121.223 0.009 0.000 2.270 472 L HA 0.082 4.422 4.340 -0.001 0.000 0.210 472 L C 1.879 178.741 176.870 -0.013 0.000 1.104 472 L CA 0.524 55.364 54.840 -0.000 0.000 0.804 472 L CB -0.342 41.719 42.059 0.004 0.000 0.937 472 L HN 0.171 nan 8.230 nan 0.000 0.450 473 V N -0.417 119.485 119.914 -0.019 0.000 3.129 473 V HA -0.077 4.043 4.120 -0.001 0.000 0.259 473 V C 2.483 178.549 176.094 -0.048 0.000 1.116 473 V CA 0.812 63.082 62.300 -0.050 0.000 1.127 473 V CB -0.472 31.295 31.823 -0.093 0.000 0.742 473 V HN 0.391 nan 8.190 nan 0.000 0.474 474 R N 0.426 120.909 120.500 -0.028 0.000 2.152 474 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 474 R C 2.128 178.413 176.300 -0.025 0.000 1.117 474 R CA 1.129 57.215 56.100 -0.024 0.000 0.981 474 R CB 0.032 30.327 30.300 -0.009 0.000 0.870 474 R HN 0.515 nan 8.270 nan 0.000 0.451 475 E N 0.115 120.301 120.200 -0.023 0.000 2.118 475 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 475 E C 1.775 178.358 176.600 -0.028 0.000 0.992 475 E CA 1.335 57.722 56.400 -0.022 0.000 0.804 475 E CB -0.087 29.602 29.700 -0.019 0.000 0.741 475 E HN 0.308 nan 8.360 nan 0.000 0.458 476 M N 0.050 119.629 119.600 -0.036 0.000 2.287 476 M HA -0.052 4.428 4.480 -0.001 0.000 0.266 476 M C 2.288 178.561 176.300 -0.044 0.000 1.079 476 M CA 1.415 56.690 55.300 -0.041 0.000 1.146 476 M CB -0.852 31.718 32.600 -0.051 0.000 1.374 476 M HN 0.066 nan 8.290 nan 0.000 0.435 477 T N -2.179 112.345 114.554 -0.049 0.000 2.777 477 T HA 0.096 4.445 4.350 -0.001 0.000 0.266 477 T C 1.825 176.500 174.700 -0.042 0.000 1.040 477 T CA 1.174 63.243 62.100 -0.051 0.000 1.141 477 T CB -1.025 67.810 68.868 -0.055 0.000 0.868 477 T HN 0.548 nan 8.240 nan 0.000 0.444 478 G N 0.636 109.416 108.800 -0.034 0.000 2.168 478 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.263 478 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.263 478 G C 0.171 175.054 174.900 -0.027 0.000 0.977 478 G CA 0.340 45.423 45.100 -0.028 0.000 0.659 478 G HN 0.832 nan 8.290 nan 0.000 0.533 479 V N 0.916 120.811 119.914 -0.032 0.000 3.046 479 V HA 0.627 4.747 4.120 -0.001 0.000 0.316 479 V C 0.117 176.197 176.094 -0.023 0.000 1.104 479 V CA -0.615 61.666 62.300 -0.031 0.000 1.006 479 V CB 1.631 33.427 31.823 -0.045 0.000 1.058 479 V HN 0.445 nan 8.190 nan 0.000 0.440 480 N N 3.659 122.349 118.700 -0.017 0.000 2.892 480 N HA 0.029 4.769 4.740 -0.001 0.000 0.300 480 N C -0.357 175.154 175.510 0.002 0.000 1.211 480 N CA -0.004 53.042 53.050 -0.006 0.000 1.158 480 N CB -0.012 38.474 38.487 -0.002 0.000 1.455 480 N HN 0.515 nan 8.380 nan 0.000 0.524 481 V N -0.697 119.219 119.914 0.003 0.000 2.607 481 V HA 0.546 4.666 4.120 -0.001 0.000 0.289 481 V C -0.007 176.108 176.094 0.036 0.000 1.053 481 V CA -0.845 61.467 62.300 0.019 0.000 0.996 481 V CB 1.165 32.991 31.823 0.005 0.000 0.995 481 V HN 0.394 nan 8.190 nan 0.000 0.476 482 N N 3.388 122.123 118.700 0.059 0.000 2.331 482 N HA 0.526 5.265 4.740 -0.001 0.000 0.280 482 N C -1.264 174.305 175.510 0.099 0.000 1.155 482 N CA -0.628 52.464 53.050 0.069 0.000 0.822 482 N CB 2.132 40.651 38.487 0.054 0.000 1.619 482 N HN 0.582 nan 8.380 nan 0.000 0.476 483 M N 0.972 120.639 119.600 0.112 0.000 2.444 483 M HA 0.416 4.896 4.480 -0.001 0.000 0.319 483 M C 0.132 176.497 176.300 0.109 0.000 1.183 483 M CA -0.350 55.036 55.300 0.144 0.000 1.032 483 M CB 0.780 33.491 32.600 0.185 0.000 1.569 483 M HN 0.376 nan 8.290 nan 0.000 0.468 484 R N 1.283 121.855 120.500 0.121 0.000 2.467 484 R HA 0.567 4.907 4.340 -0.001 0.000 0.299 484 R C -1.717 174.655 176.300 0.119 0.000 1.120 484 R CA -0.318 55.838 56.100 0.094 0.000 0.940 484 R CB 1.025 31.368 30.300 0.071 0.000 1.161 484 R HN 0.544 nan 8.270 nan 0.000 0.506 485 V N 2.394 122.376 119.914 0.114 0.000 2.686 485 V HA 0.676 4.795 4.120 -0.001 0.000 0.295 485 V C 0.695 176.892 176.094 0.172 0.000 1.057 485 V CA -0.477 61.906 62.300 0.138 0.000 1.012 485 V CB 1.650 33.534 31.823 0.100 0.000 1.006 485 V HN 0.874 nan 8.190 nan 0.000 0.477 486 G N 4.048 112.967 108.800 0.197 0.000 2.739 486 G HA2 0.715 4.675 3.960 -0.001 0.000 0.291 486 G HA3 0.715 4.675 3.960 -0.001 0.000 0.291 486 G C -1.264 173.753 174.900 0.196 0.000 1.478 486 G CA -0.441 44.783 45.100 0.207 0.000 1.062 486 G HN 0.583 nan 8.290 nan 0.000 0.532 487 I N 1.658 122.326 120.570 0.162 0.000 2.436 487 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 487 I C -0.661 175.564 176.117 0.180 0.000 1.010 487 I CA -0.993 60.400 61.300 0.156 0.000 1.098 487 I CB 2.447 40.515 38.000 0.113 0.000 1.266 487 I HN 0.593 nan 8.210 nan 0.000 0.434 488 H N 3.913 123.026 119.070 0.071 0.000 2.637 488 H HA 0.597 5.153 4.556 -0.001 0.000 0.363 488 H C -1.359 174.008 175.328 0.066 0.000 1.131 488 H CA -0.552 55.531 56.048 0.058 0.000 1.183 488 H CB 1.893 31.674 29.762 0.030 0.000 1.637 488 H HN 0.518 nan 8.280 nan 0.000 0.531 489 S N 2.915 118.256 115.700 -0.599 0.000 2.449 489 S HA 0.731 5.201 4.470 -0.001 0.000 0.310 489 S C 0.141 174.392 174.600 -0.582 0.000 1.096 489 S CA 0.048 57.989 58.200 -0.431 0.000 1.095 489 S CB 1.483 64.604 63.200 -0.132 0.000 1.007 489 S HN 0.996 nan 8.310 nan 0.000 0.474 490 G N 2.459 111.046 108.800 -0.356 0.000 2.795 490 G HA2 0.491 4.450 3.960 -0.001 0.000 0.127 490 G HA3 0.491 4.450 3.960 -0.001 0.000 0.127 490 G C -1.464 173.378 174.900 -0.097 0.000 1.203 490 G CA -0.857 44.154 45.100 -0.148 0.000 1.145 490 G HN 0.761 nan 8.290 nan 0.000 0.580 491 R N -0.778 119.706 120.500 -0.026 0.000 2.711 491 R HA 0.815 5.154 4.340 -0.001 0.000 0.284 491 R C -0.579 175.714 176.300 -0.012 0.000 0.968 491 R CA -0.656 55.422 56.100 -0.036 0.000 0.924 491 R CB 2.281 32.564 30.300 -0.028 0.000 1.162 491 R HN 1.079 nan 8.270 nan 0.000 0.465 492 V N -1.445 118.452 119.914 -0.028 0.000 3.074 492 V HA 0.578 4.697 4.120 -0.001 0.000 0.314 492 V C -0.863 175.212 176.094 -0.032 0.000 1.117 492 V CA -0.870 61.441 62.300 0.019 0.000 1.014 492 V CB 2.104 33.934 31.823 0.011 0.000 1.057 492 V HN 0.845 nan 8.190 nan 0.000 0.438 493 H N 0.989 120.160 119.070 0.167 0.000 2.472 493 H HA 0.767 5.323 4.556 -0.001 0.000 0.338 493 H C -0.485 175.005 175.328 0.269 0.000 1.133 493 H CA 0.293 56.479 56.048 0.231 0.000 1.216 493 H CB 1.781 31.685 29.762 0.236 0.000 1.497 493 H HN 1.241 nan 8.280 nan 0.000 0.500 494 C N 0.993 120.498 119.300 0.342 0.000 3.086 494 C HA 0.936 5.395 4.460 -0.001 0.000 0.311 494 C C 0.612 175.641 174.990 0.066 0.000 1.260 494 C CA 0.202 59.227 59.018 0.013 0.000 1.426 494 C CB 1.171 28.785 27.740 -0.210 0.000 1.826 494 C HN 1.007 nan 8.230 nan 0.000 0.474 495 G N 0.753 109.399 108.800 -0.256 0.000 2.530 495 G HA2 0.603 4.562 3.960 -0.001 0.000 0.081 495 G HA3 0.603 4.562 3.960 -0.001 0.000 0.081 495 G C -0.960 173.836 174.900 -0.173 0.000 1.062 495 G CA 0.728 45.727 45.100 -0.168 0.000 1.108 495 G HN 2.363 nan 8.290 nan 0.000 0.466 496 V N -1.420 118.436 119.914 -0.097 0.000 2.932 496 V HA 0.845 4.964 4.120 -0.001 0.000 0.307 496 V C -0.369 175.509 176.094 -0.361 0.000 1.147 496 V CA -0.977 61.153 62.300 -0.283 0.000 0.951 496 V CB 1.548 32.898 31.823 -0.789 0.000 1.031 496 V HN 0.859 nan 8.190 nan 0.000 0.426 497 L N 2.581 123.665 121.223 -0.232 0.000 2.331 497 L HA 0.914 5.254 4.340 -0.001 0.000 0.268 497 L C 1.260 178.095 176.870 -0.058 0.000 1.015 497 L CA 0.332 55.059 54.840 -0.189 0.000 0.807 497 L CB 1.673 43.632 42.059 -0.166 0.000 1.293 497 L HN 1.372 nan 8.230 nan 0.000 0.451 498 G N 0.170 108.981 108.800 0.018 0.000 2.601 498 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 498 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 498 G C 0.139 175.253 174.900 0.357 0.000 1.294 498 G CA 0.288 45.464 45.100 0.126 0.000 0.912 498 G HN 0.558 nan 8.290 nan 0.000 0.574 499 L N -0.645 120.775 121.223 0.329 0.000 2.641 499 L HA 0.351 4.691 4.340 -0.001 0.000 0.207 499 L C 1.456 178.359 176.870 0.055 0.000 1.049 499 L CA -0.229 54.796 54.840 0.307 0.000 0.866 499 L CB -0.126 42.008 42.059 0.126 0.000 1.264 499 L HN 0.381 nan 8.230 nan 0.000 0.483 500 R N 1.710 122.243 120.500 0.054 0.000 2.486 500 R HA 0.279 4.619 4.340 -0.001 0.000 0.286 500 R C -0.408 175.908 176.300 0.027 0.000 0.999 500 R CA -0.688 55.387 56.100 -0.042 0.000 0.993 500 R CB 0.794 31.089 30.300 -0.009 0.000 1.084 500 R HN 0.042 nan 8.270 nan 0.000 0.487 501 K N 1.707 122.080 120.400 -0.045 0.000 4.418 501 K HA -0.170 4.149 4.320 -0.001 0.000 0.285 501 K C -0.705 176.016 176.600 0.202 0.000 0.874 501 K CA 0.536 56.845 56.287 0.037 0.000 0.844 501 K CB -0.371 32.157 32.500 0.047 0.000 1.691 501 K HN 0.417 nan 8.250 nan 0.000 0.433 502 W N 1.705 123.011 121.300 0.009 0.000 2.158 502 W HA 0.186 4.846 4.660 -0.001 0.000 0.339 502 W C 0.876 177.417 176.519 0.037 0.000 1.294 502 W CA -0.088 57.270 57.345 0.023 0.000 1.231 502 W CB 0.325 29.788 29.460 0.005 0.000 1.143 502 W HN 0.327 nan 8.180 nan 0.000 0.571 503 Q N 1.883 121.843 119.800 0.267 0.000 2.331 503 Q HA 0.247 4.586 4.340 -0.001 0.000 0.272 503 Q C -1.097 174.983 176.000 0.132 0.000 1.062 503 Q CA -1.160 54.745 55.803 0.170 0.000 0.806 503 Q CB 2.687 31.490 28.738 0.109 0.000 1.312 503 Q HN 0.271 nan 8.270 nan 0.000 0.431 504 F N 2.117 122.053 119.950 -0.024 0.000 2.518 504 F HA 0.126 4.652 4.527 -0.001 0.000 0.359 504 F C 0.120 175.817 175.800 -0.173 0.000 1.118 504 F CA 1.176 59.122 58.000 -0.090 0.000 1.287 504 F CB 0.523 39.452 39.000 -0.119 0.000 1.132 504 F HN 0.480 nan 8.300 nan 0.000 0.587 505 D N 2.458 122.401 120.400 -0.763 0.000 2.643 505 D HA 0.540 5.179 4.640 -0.001 0.000 0.283 505 D C -1.624 173.824 176.300 -1.420 0.000 1.242 505 D CA -0.098 53.431 54.000 -0.786 0.000 0.863 505 D CB 2.345 42.837 40.800 -0.514 0.000 1.382 505 D HN 0.379 nan 8.370 nan 0.000 0.444 506 V N -1.933 117.193 119.914 -1.314 0.000 2.925 506 V HA 0.849 4.968 4.120 -0.001 0.000 0.311 506 V C -1.294 174.174 176.094 -1.043 0.000 1.104 506 V CA -0.744 60.903 62.300 -1.090 0.000 0.954 506 V CB 2.613 34.220 31.823 -0.361 0.000 1.022 506 V HN 0.503 nan 8.190 nan 0.000 0.427 507 W N 2.081 123.400 121.300 0.033 0.000 3.129 507 W HA 0.806 5.466 4.660 -0.002 0.000 0.333 507 W C -0.192 176.369 176.519 0.069 0.000 1.141 507 W CA 0.007 57.374 57.345 0.037 0.000 1.224 507 W CB 2.031 31.495 29.460 0.006 0.000 1.393 507 W HN 1.187 nan 8.180 nan 0.000 0.499 508 S N 0.125 115.977 115.700 0.252 0.000 2.707 508 S HA 0.107 4.577 4.470 -0.001 0.000 0.270 508 S C -0.004 174.662 174.600 0.110 0.000 1.031 508 S CA -0.685 57.624 58.200 0.183 0.000 0.866 508 S CB 0.983 64.276 63.200 0.156 0.000 1.114 508 S HN 0.322 nan 8.310 nan 0.000 0.465 509 N N 1.305 120.057 118.700 0.087 0.000 2.069 509 N HA -0.086 4.653 4.740 -0.001 0.000 0.191 509 N C 0.941 176.473 175.510 0.036 0.000 1.031 509 N CA 2.224 55.302 53.050 0.047 0.000 0.852 509 N CB -0.994 37.513 38.487 0.032 0.000 1.018 509 N HN 0.728 nan 8.380 nan 0.000 0.423 510 D N 0.077 120.535 120.400 0.097 0.000 2.123 510 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 510 D C 1.987 178.388 176.300 0.169 0.000 0.992 510 D CA 0.757 54.883 54.000 0.210 0.000 0.833 510 D CB -0.186 40.773 40.800 0.265 0.000 0.954 510 D HN 0.054 nan 8.370 nan 0.000 0.455 511 V N 0.425 120.390 119.914 0.086 0.000 2.427 511 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 511 V C 2.378 178.398 176.094 -0.123 0.000 1.051 511 V CA 1.810 64.125 62.300 0.025 0.000 1.048 511 V CB -0.881 30.964 31.823 0.038 0.000 0.666 511 V HN 0.246 nan 8.190 nan 0.000 0.456 512 T N 0.958 115.449 114.554 -0.105 0.000 2.720 512 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 512 T C 1.915 176.436 174.700 -0.297 0.000 1.037 512 T CA 2.043 64.021 62.100 -0.204 0.000 1.144 512 T CB -0.366 68.407 68.868 -0.158 0.000 0.864 512 T HN 0.349 nan 8.240 nan 0.000 0.444 513 L N 1.873 122.952 121.223 -0.239 0.000 1.994 513 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 513 L C 2.642 179.392 176.870 -0.200 0.000 1.071 513 L CA 2.188 56.888 54.840 -0.232 0.000 0.745 513 L CB -1.417 40.469 42.059 -0.288 0.000 0.892 513 L HN 0.221 nan 8.230 nan 0.000 0.431 514 A N -0.125 122.602 122.820 -0.156 0.000 1.940 514 A HA -0.391 3.929 4.320 -0.001 0.000 0.221 514 A C 2.347 179.677 177.584 -0.424 0.000 1.190 514 A CA 2.479 54.439 52.037 -0.128 0.000 0.647 514 A CB -1.391 17.617 19.000 0.013 0.000 0.821 514 A HN 0.791 nan 8.150 nan 0.000 0.457 515 N N -1.729 116.416 118.700 -0.925 0.000 2.244 515 N HA -0.191 4.548 4.740 -0.001 0.000 0.183 515 N C 1.576 176.747 175.510 -0.565 0.000 1.016 515 N CA 1.138 53.495 53.050 -1.155 0.000 0.866 515 N CB -0.261 37.449 38.487 -1.295 0.000 0.980 515 N HN 0.730 nan 8.380 nan 0.000 0.430 516 H N -0.496 118.340 119.070 -0.390 0.000 2.502 516 H HA 0.041 4.597 4.556 -0.001 0.000 0.283 516 H C 1.799 177.091 175.328 -0.059 0.000 1.015 516 H CA 0.475 56.395 56.048 -0.214 0.000 1.298 516 H CB 0.361 29.967 29.762 -0.260 0.000 1.411 516 H HN 0.311 nan 8.280 nan 0.000 0.556 517 M N 0.681 120.310 119.600 0.048 0.000 2.099 517 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 517 M C 2.341 178.761 176.300 0.201 0.000 1.067 517 M CA 1.119 56.520 55.300 0.168 0.000 1.124 517 M CB -0.749 31.913 32.600 0.104 0.000 1.353 517 M HN 0.299 nan 8.290 nan 0.000 0.410 518 E N 0.604 120.855 120.200 0.085 0.000 2.038 518 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 518 E C 1.868 178.487 176.600 0.032 0.000 1.000 518 E CA 1.889 58.343 56.400 0.091 0.000 0.803 518 E CB -0.085 29.693 29.700 0.129 0.000 0.750 518 E HN 0.367 nan 8.360 nan 0.000 0.448 519 A N 0.792 123.588 122.820 -0.039 0.000 1.865 519 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 519 A C 2.282 179.856 177.584 -0.016 0.000 1.191 519 A CA 1.873 53.875 52.037 -0.057 0.000 0.623 519 A CB -1.043 17.859 19.000 -0.163 0.000 0.826 519 A HN 0.393 nan 8.150 nan 0.000 0.444 520 G N -0.484 108.329 108.800 0.022 0.000 3.424 520 G HA2 0.444 4.403 3.960 -0.001 0.000 0.263 520 G HA3 0.444 4.403 3.960 -0.001 0.000 0.263 520 G C 0.546 175.347 174.900 -0.166 0.000 1.310 520 G CA 0.483 45.587 45.100 0.006 0.000 1.089 520 G HN 0.715 nan 8.290 nan 0.000 0.534 521 G N -0.253 108.431 108.800 -0.194 0.000 2.532 521 G HA2 0.555 4.514 3.960 -0.001 0.000 0.291 521 G HA3 0.555 4.514 3.960 -0.001 0.000 0.291 521 G C -0.625 174.105 174.900 -0.284 0.000 1.349 521 G CA -0.707 44.144 45.100 -0.415 0.000 1.038 521 G HN 0.266 nan 8.290 nan 0.000 0.518 522 K N -1.076 119.201 120.400 -0.206 0.000 2.318 522 K HA 0.619 4.939 4.320 -0.001 0.000 0.249 522 K C -0.032 176.554 176.600 -0.023 0.000 0.942 522 K CA -0.460 55.770 56.287 -0.095 0.000 0.808 522 K CB 1.826 34.281 32.500 -0.074 0.000 1.189 522 K HN 0.622 nan 8.250 nan 0.000 0.428 523 A N 1.982 124.800 122.820 -0.004 0.000 2.522 523 A HA 0.426 4.746 4.320 -0.001 0.000 0.256 523 A C 1.043 178.643 177.584 0.027 0.000 1.086 523 A CA 0.831 52.879 52.037 0.019 0.000 0.763 523 A CB -1.015 17.997 19.000 0.020 0.000 1.024 523 A HN 1.094 nan 8.150 nan 0.000 0.502 524 G N 2.085 110.908 108.800 0.039 0.000 2.153 524 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.252 524 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.252 524 G C 0.312 175.233 174.900 0.035 0.000 0.994 524 G CA 0.657 45.779 45.100 0.038 0.000 0.698 524 G HN 0.819 nan 8.290 nan 0.000 0.521 525 R N -1.004 119.519 120.500 0.039 0.000 2.854 525 R HA 0.689 5.028 4.340 -0.001 0.000 0.271 525 R C -0.506 175.836 176.300 0.069 0.000 0.994 525 R CA -1.127 55.001 56.100 0.047 0.000 0.945 525 R CB 1.049 31.378 30.300 0.047 0.000 1.194 525 R HN 0.150 nan 8.270 nan 0.000 0.476 526 I N 1.537 122.157 120.570 0.082 0.000 2.337 526 I HA 0.252 4.421 4.170 -0.001 0.000 0.285 526 I C 0.522 176.745 176.117 0.178 0.000 1.041 526 I CA -0.083 61.277 61.300 0.100 0.000 1.199 526 I CB 0.497 38.520 38.000 0.038 0.000 1.370 526 I HN 0.208 nan 8.210 nan 0.000 0.470 527 H N 7.411 126.521 119.070 0.067 0.000 2.723 527 H HA 0.462 5.018 4.556 -0.001 0.000 0.294 527 H C -0.529 174.856 175.328 0.095 0.000 1.079 527 H CA -0.528 55.565 56.048 0.074 0.000 1.411 527 H CB 0.975 30.772 29.762 0.058 0.000 1.439 527 H HN 0.554 nan 8.280 nan 0.000 0.474 528 I N 1.986 122.541 120.570 -0.026 0.000 2.740 528 I HA 0.410 4.579 4.170 -0.001 0.000 0.303 528 I C -0.336 175.772 176.117 -0.014 0.000 1.044 528 I CA -0.687 60.635 61.300 0.038 0.000 1.064 528 I CB 1.758 39.844 38.000 0.143 0.000 1.249 528 I HN 0.355 nan 8.210 nan 0.000 0.433 529 T N 3.626 118.236 114.554 0.094 0.000 2.902 529 T HA 0.262 4.611 4.350 -0.001 0.000 0.280 529 T C 1.186 176.036 174.700 0.249 0.000 0.992 529 T CA -0.390 61.765 62.100 0.092 0.000 1.015 529 T CB 1.404 70.431 68.868 0.265 0.000 1.044 529 T HN 0.747 nan 8.240 nan 0.000 0.520 530 K N 1.367 121.892 120.400 0.208 0.000 2.074 530 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 530 K C 2.128 178.889 176.600 0.269 0.000 1.048 530 K CA 1.799 58.308 56.287 0.369 0.000 0.926 530 K CB -0.958 31.671 32.500 0.215 0.000 0.713 530 K HN 0.493 nan 8.250 nan 0.000 0.444 531 A N 0.597 123.567 122.820 0.251 0.000 1.968 531 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 531 A C 2.265 180.001 177.584 0.253 0.000 1.169 531 A CA 1.814 53.989 52.037 0.231 0.000 0.638 531 A CB -1.059 18.114 19.000 0.288 0.000 0.812 531 A HN 0.423 nan 8.150 nan 0.000 0.446 532 T N -0.072 114.624 114.554 0.236 0.000 2.904 532 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 532 T C 1.740 176.536 174.700 0.160 0.000 1.059 532 T CA 1.338 63.553 62.100 0.192 0.000 1.137 532 T CB -0.225 68.734 68.868 0.153 0.000 0.879 532 T HN 0.265 nan 8.240 nan 0.000 0.467 533 L N 1.973 123.291 121.223 0.159 0.000 2.156 533 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 533 L C 2.520 179.393 176.870 0.006 0.000 1.095 533 L CA 1.597 56.475 54.840 0.064 0.000 0.770 533 L CB -0.877 41.166 42.059 -0.027 0.000 0.914 533 L HN 0.293 nan 8.230 nan 0.000 0.439 534 S N -2.118 113.583 115.700 0.002 0.000 2.423 534 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 534 S C 1.818 176.304 174.600 -0.190 0.000 1.014 534 S CA 0.883 59.019 58.200 -0.107 0.000 0.965 534 S CB -0.837 62.272 63.200 -0.153 0.000 0.785 534 S HN 0.496 nan 8.310 nan 0.000 0.495 535 Y N 0.269 120.520 120.300 -0.082 0.000 2.511 535 Y HA 0.439 4.989 4.550 0.000 0.000 0.279 535 Y C 1.609 177.328 175.900 -0.302 0.000 1.157 535 Y CA -0.235 57.756 58.100 -0.181 0.000 1.300 535 Y CB 0.033 38.350 38.460 -0.239 0.000 1.052 535 Y HN 0.264 nan 8.280 nan 0.000 0.529 536 L N 0.243 121.420 121.223 -0.076 0.000 2.592 536 L HA 0.089 4.428 4.340 -0.001 0.000 0.227 536 L C 0.316 177.191 176.870 0.008 0.000 1.127 536 L CA 0.696 55.460 54.840 -0.127 0.000 0.884 536 L CB -1.085 40.999 42.059 0.042 0.000 1.065 536 L HN 0.239 nan 8.230 nan 0.000 0.457 537 N N -0.472 118.229 118.700 0.001 0.000 2.678 537 N HA -0.250 4.489 4.740 -0.001 0.000 0.250 537 N C 0.903 176.415 175.510 0.002 0.000 1.136 537 N CA 0.597 53.668 53.050 0.035 0.000 0.757 537 N CB -1.250 37.315 38.487 0.129 0.000 1.135 537 N HN 0.495 nan 8.380 nan 0.000 0.565 538 G N -0.442 108.350 108.800 -0.014 0.000 2.273 538 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.280 538 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.280 538 G C 0.389 175.245 174.900 -0.073 0.000 1.047 538 G CA 0.538 45.613 45.100 -0.041 0.000 0.869 538 G HN 0.561 nan 8.290 nan 0.000 0.502 539 D N -1.326 118.996 120.400 -0.131 0.000 2.271 539 D HA 0.086 4.725 4.640 -0.001 0.000 0.206 539 D C 0.718 176.760 176.300 -0.430 0.000 0.967 539 D CA 0.852 54.650 54.000 -0.336 0.000 0.867 539 D CB 0.244 40.726 40.800 -0.530 0.000 0.960 539 D HN 0.598 nan 8.370 nan 0.000 0.509 540 Y N 0.761 121.081 120.300 0.033 0.000 2.457 540 Y HA 0.323 4.873 4.550 -0.001 0.000 0.333 540 Y C 0.485 176.388 175.900 0.005 0.000 1.119 540 Y CA -0.995 57.120 58.100 0.025 0.000 1.143 540 Y CB 1.290 39.776 38.460 0.043 0.000 1.230 540 Y HN -0.339 nan 8.280 nan 0.000 0.469 541 E N 2.370 122.674 120.200 0.174 0.000 2.130 541 E HA 0.416 4.766 4.350 -0.001 0.000 0.284 541 E C -0.865 175.789 176.600 0.090 0.000 1.018 541 E CA -0.569 55.884 56.400 0.089 0.000 0.817 541 E CB 0.701 30.443 29.700 0.069 0.000 1.078 541 E HN 0.527 nan 8.360 nan 0.000 0.396 542 V N 1.301 121.248 119.914 0.054 0.000 3.267 542 V HA 0.705 4.824 4.120 -0.001 0.000 0.317 542 V C -0.531 175.614 176.094 0.086 0.000 1.131 542 V CA -0.634 61.710 62.300 0.074 0.000 1.031 542 V CB 1.646 33.487 31.823 0.031 0.000 1.159 542 V HN 0.779 nan 8.190 nan 0.000 0.454 543 E N -0.307 119.985 120.200 0.153 0.000 2.390 543 E HA 0.573 4.923 4.350 -0.001 0.000 0.277 543 E C -3.237 173.518 176.600 0.258 0.000 0.939 543 E CA -2.445 54.052 56.400 0.162 0.000 0.769 543 E CB 1.735 31.506 29.700 0.118 0.000 1.251 543 E HN 0.432 nan 8.360 nan 0.000 0.450 544 P HA -0.040 nan 4.420 nan 0.000 0.255 544 P C 0.538 177.929 177.300 0.152 0.000 1.173 544 P CA 0.754 63.984 63.100 0.217 0.000 0.780 544 P CB 0.541 32.326 31.700 0.142 0.000 0.758 545 G N 2.227 111.101 108.800 0.123 0.000 2.453 545 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.215 545 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.215 545 G C 0.193 175.186 174.900 0.156 0.000 1.147 545 G CA 0.332 45.545 45.100 0.188 0.000 0.802 545 G HN 0.602 nan 8.290 nan 0.000 0.535 546 C N 0.289 119.626 119.300 0.062 0.000 4.300 546 C HA -0.159 4.300 4.460 -0.001 0.000 0.304 546 C C 2.319 177.352 174.990 0.071 0.000 1.367 546 C CA -0.441 58.602 59.018 0.041 0.000 2.032 546 C CB -2.337 25.426 27.740 0.039 0.000 1.285 546 C HN 0.614 nan 8.230 nan 0.000 0.737 547 G N 0.917 109.790 108.800 0.122 0.000 2.462 547 G HA2 0.097 4.057 3.960 -0.001 0.000 0.220 547 G HA3 0.097 4.057 3.960 -0.001 0.000 0.220 547 G C 1.513 176.466 174.900 0.087 0.000 1.121 547 G CA 1.068 46.280 45.100 0.187 0.000 0.758 547 G HN 1.055 nan 8.290 nan 0.000 0.559 548 G N 1.262 110.084 108.800 0.037 0.000 2.475 548 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 548 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 548 G C 1.454 176.366 174.900 0.019 0.000 1.125 548 G CA 1.109 46.219 45.100 0.017 0.000 0.755 548 G HN 0.684 nan 8.290 nan 0.000 0.565 549 E N -0.712 119.501 120.200 0.022 0.000 2.403 549 E HA 0.273 4.622 4.350 -0.001 0.000 0.188 549 E C 1.860 178.471 176.600 0.018 0.000 1.056 549 E CA -0.297 56.113 56.400 0.017 0.000 0.892 549 E CB 0.224 29.932 29.700 0.013 0.000 1.049 549 E HN 0.412 nan 8.360 nan 0.000 0.465 550 R N -0.286 120.231 120.500 0.028 0.000 2.561 550 R HA 0.172 4.511 4.340 -0.001 0.000 0.213 550 R C -0.091 176.233 176.300 0.041 0.000 0.885 550 R CA -0.042 56.070 56.100 0.020 0.000 1.002 550 R CB 0.677 30.973 30.300 -0.007 0.000 1.432 550 R HN -0.002 nan 8.270 nan 0.000 0.651 551 N N -0.534 118.207 118.700 0.069 0.000 2.238 551 N HA 0.242 4.981 4.740 -0.001 0.000 0.302 551 N C -0.228 175.343 175.510 0.101 0.000 1.072 551 N CA 0.182 53.297 53.050 0.108 0.000 0.792 551 N CB 2.244 40.831 38.487 0.167 0.000 1.425 551 N HN 0.113 nan 8.380 nan 0.000 0.478 552 A N 2.830 125.716 122.820 0.110 0.000 2.016 552 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 552 A C 1.573 179.188 177.584 0.052 0.000 1.162 552 A CA 0.862 52.937 52.037 0.064 0.000 0.662 552 A CB -0.579 18.456 19.000 0.059 0.000 0.812 552 A HN 0.783 nan 8.150 nan 0.000 0.450 553 Y N 0.315 120.600 120.300 -0.025 0.000 2.263 553 Y HA -0.015 4.534 4.550 -0.001 0.000 0.292 553 Y C 1.872 177.768 175.900 -0.006 0.000 1.130 553 Y CA 1.484 59.526 58.100 -0.097 0.000 1.179 553 Y CB -0.049 38.139 38.460 -0.453 0.000 0.998 553 Y HN 0.216 nan 8.280 nan 0.000 0.532 554 L N -0.318 121.002 121.223 0.161 0.000 2.156 554 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 554 L C 2.336 179.211 176.870 0.008 0.000 1.095 554 L CA 1.229 56.127 54.840 0.096 0.000 0.770 554 L CB -0.424 41.703 42.059 0.112 0.000 0.914 554 L HN 0.051 nan 8.230 nan 0.000 0.439 555 K N 1.081 121.472 120.400 -0.015 0.000 1.984 555 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 555 K C 1.730 178.258 176.600 -0.120 0.000 1.046 555 K CA 1.435 57.691 56.287 -0.052 0.000 0.934 555 K CB -0.139 32.337 32.500 -0.040 0.000 0.717 555 K HN 0.150 nan 8.250 nan 0.000 0.438 556 E N -0.703 119.373 120.200 -0.206 0.000 2.533 556 E HA -0.148 4.202 4.350 -0.001 0.000 0.203 556 E C 0.106 176.336 176.600 -0.617 0.000 1.101 556 E CA 0.658 56.831 56.400 -0.377 0.000 0.894 556 E CB -0.133 29.303 29.700 -0.439 0.000 0.843 556 E HN 0.478 nan 8.360 nan 0.000 0.552 557 H N -2.035 116.898 119.070 -0.228 0.000 2.885 557 H HA 0.199 4.754 4.556 -0.001 0.000 0.254 557 H C 0.233 175.481 175.328 -0.134 0.000 1.185 557 H CA -0.136 55.783 56.048 -0.215 0.000 1.029 557 H CB 0.939 30.511 29.762 -0.316 0.000 1.743 557 H HN -0.059 nan 8.280 nan 0.000 0.632 558 S N 0.573 116.253 115.700 -0.034 0.000 3.319 558 S HA -0.208 4.261 4.470 -0.001 0.000 0.319 558 S C 0.440 175.024 174.600 -0.028 0.000 1.236 558 S CA 0.483 58.665 58.200 -0.030 0.000 0.964 558 S CB -1.511 61.674 63.200 -0.024 0.000 1.040 558 S HN 0.395 nan 8.310 nan 0.000 0.620 559 I N 1.673 122.225 120.570 -0.030 0.000 2.598 559 I HA 0.057 4.227 4.170 -0.001 0.000 0.284 559 I C 0.737 176.789 176.117 -0.109 0.000 1.140 559 I CA 0.738 62.002 61.300 -0.060 0.000 1.420 559 I CB 0.351 38.314 38.000 -0.062 0.000 1.387 559 I HN 0.171 nan 8.210 nan 0.000 0.553 560 E N 4.816 124.923 120.200 -0.156 0.000 2.109 560 E HA 0.274 4.623 4.350 -0.001 0.000 0.278 560 E C -0.219 175.981 176.600 -0.667 0.000 0.954 560 E CA -0.496 55.729 56.400 -0.293 0.000 0.779 560 E CB 1.273 30.867 29.700 -0.177 0.000 1.093 560 E HN 0.670 nan 8.360 nan 0.000 0.401 561 T N 0.076 114.205 114.554 -0.708 0.000 2.952 561 T HA 0.689 5.039 4.350 -0.001 0.000 0.286 561 T C -0.371 173.695 174.700 -1.056 0.000 1.024 561 T CA -0.593 60.994 62.100 -0.855 0.000 1.029 561 T CB 0.691 69.206 68.868 -0.590 0.000 1.094 561 T HN 0.238 nan 8.240 nan 0.000 0.515 562 F N -0.670 119.231 119.950 -0.081 0.000 2.675 562 F HA 0.747 5.273 4.527 -0.001 0.000 0.324 562 F C -0.728 175.119 175.800 0.078 0.000 1.106 562 F CA -1.471 56.542 58.000 0.021 0.000 0.970 562 F CB 1.918 40.934 39.000 0.026 0.000 1.385 562 F HN 0.420 nan 8.300 nan 0.000 0.489 563 L N 2.683 124.093 121.223 0.311 0.000 2.439 563 L HA 0.426 4.766 4.340 -0.001 0.000 0.270 563 L C -0.919 176.049 176.870 0.164 0.000 0.972 563 L CA -0.779 54.200 54.840 0.231 0.000 0.836 563 L CB 1.736 43.919 42.059 0.207 0.000 1.255 563 L HN 0.387 nan 8.230 nan 0.000 0.404 564 I N 3.834 124.478 120.570 0.124 0.000 2.710 564 I HA 0.084 4.254 4.170 -0.001 0.000 0.286 564 I C 0.328 176.486 176.117 0.068 0.000 1.181 564 I CA 0.448 61.794 61.300 0.077 0.000 1.430 564 I CB 0.403 38.405 38.000 0.005 0.000 1.367 564 I HN 0.490 nan 8.210 nan 0.000 0.577 565 L N 0.000 121.266 121.223 0.071 0.000 2.949 565 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 565 L CA 0.000 54.877 54.840 0.062 0.000 0.813 565 L CB 0.000 42.098 42.059 0.065 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502