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 1u0h_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 0.000 176.339 176.300 0.065 0.000 1.140 377 M CA 0.000 55.343 55.300 0.072 0.000 0.988 377 M CB 0.000 32.630 32.600 0.051 0.000 1.302 378 M N 0.159 119.815 119.600 0.093 0.000 2.115 378 M HA 0.266 4.746 4.480 -0.000 0.000 0.261 378 M C 0.162 176.445 176.300 -0.027 0.000 1.079 378 M CA 1.325 56.661 55.300 0.060 0.000 1.143 378 M CB -0.644 32.057 32.600 0.168 0.000 1.332 378 M HN 0.164 nan 8.290 nan 0.000 0.421 379 F N -0.463 119.461 119.950 -0.043 0.000 2.403 379 F HA 0.279 4.806 4.527 -0.000 0.000 0.326 379 F C 0.848 176.655 175.800 0.011 0.000 1.081 379 F CA -1.053 56.910 58.000 -0.061 0.000 1.041 379 F CB 0.233 39.210 39.000 -0.039 0.000 1.234 379 F HN 0.117 nan 8.300 nan 0.000 0.503 380 H N 0.666 119.837 119.070 0.167 0.000 2.790 380 H HA 0.059 4.615 4.556 0.000 0.000 0.358 380 H C 0.170 175.588 175.328 0.149 0.000 1.103 380 H CA -0.426 55.708 56.048 0.142 0.000 1.426 380 H CB 0.660 30.506 29.762 0.139 0.000 1.424 380 H HN 0.378 nan 8.280 nan 0.000 0.599 381 K N 3.223 123.778 120.400 0.259 0.000 2.447 381 K HA 0.029 4.349 4.320 -0.000 0.000 0.281 381 K C -0.707 175.950 176.600 0.095 0.000 1.031 381 K CA -0.348 55.991 56.287 0.086 0.000 1.019 381 K CB 0.126 32.618 32.500 -0.013 0.000 0.918 381 K HN 0.408 nan 8.250 nan 0.000 0.476 382 I N 2.116 122.678 120.570 -0.013 0.000 2.385 382 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 382 I C -0.979 175.076 176.117 -0.103 0.000 0.988 382 I CA -0.506 60.809 61.300 0.025 0.000 1.265 382 I CB 0.817 38.795 38.000 -0.036 0.000 1.388 382 I HN 0.375 nan 8.210 nan 0.000 0.480 383 Y N 6.587 126.840 120.300 -0.078 0.000 2.849 383 Y HA 0.538 5.088 4.550 0.000 0.000 0.356 383 Y C -0.228 175.640 175.900 -0.054 0.000 1.236 383 Y CA -0.544 57.506 58.100 -0.083 0.000 1.508 383 Y CB -0.375 37.960 38.460 -0.208 0.000 1.619 383 Y HN 0.393 nan 8.280 nan 0.000 0.513 384 I N 1.155 121.755 120.570 0.050 0.000 3.108 384 I HA 0.500 4.670 4.170 -0.000 0.000 0.312 384 I C -0.609 175.570 176.117 0.102 0.000 1.095 384 I CA -1.446 59.909 61.300 0.092 0.000 1.000 384 I CB 2.215 40.196 38.000 -0.033 0.000 1.229 384 I HN 0.303 nan 8.210 nan 0.000 0.454 385 Q N 1.336 121.248 119.800 0.187 0.000 2.430 385 Q HA 0.382 4.722 4.340 -0.000 0.000 0.253 385 Q C -1.288 174.746 176.000 0.057 0.000 0.945 385 Q CA -0.963 54.892 55.803 0.086 0.000 0.964 385 Q CB 2.316 31.042 28.738 -0.020 0.000 1.460 385 Q HN 0.518 nan 8.270 nan 0.000 0.428 386 K N 1.959 122.329 120.400 -0.049 0.000 2.382 386 K HA 0.139 4.459 4.320 -0.000 0.000 0.275 386 K C -1.068 175.312 176.600 -0.366 0.000 1.009 386 K CA -0.019 56.076 56.287 -0.320 0.000 0.970 386 K CB 0.532 32.800 32.500 -0.386 0.000 0.934 386 K HN 0.662 nan 8.250 nan 0.000 0.479 387 H N 2.889 121.891 119.070 -0.112 0.000 3.177 387 H HA 0.139 4.695 4.556 0.000 0.000 0.314 387 H C -0.975 174.286 175.328 -0.112 0.000 1.059 387 H CA -0.708 55.294 56.048 -0.077 0.000 1.515 387 H CB 1.043 30.784 29.762 -0.034 0.000 1.672 387 H HN 0.733 nan 8.280 nan 0.000 0.514 388 D N 1.848 122.251 120.400 0.006 0.000 2.383 388 D HA 0.034 4.674 4.640 -0.000 0.000 0.248 388 D C 0.103 176.327 176.300 -0.125 0.000 1.170 388 D CA 0.010 53.981 54.000 -0.049 0.000 0.977 388 D CB 0.823 41.604 40.800 -0.032 0.000 1.120 388 D HN 0.530 nan 8.370 nan 0.000 0.481 389 N N 0.237 118.831 118.700 -0.175 0.000 2.586 389 N HA -0.167 4.572 4.740 -0.000 0.000 0.282 389 N C -0.689 174.243 175.510 -0.964 0.000 1.171 389 N CA 0.655 53.440 53.050 -0.443 0.000 0.733 389 N CB -1.150 37.193 38.487 -0.240 0.000 0.910 389 N HN 0.313 nan 8.380 nan 0.000 0.548 390 V N -2.362 117.055 119.914 -0.829 0.000 3.087 390 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 390 V C -0.013 175.916 176.094 -0.275 0.000 1.187 390 V CA -0.868 61.058 62.300 -0.623 0.000 0.999 390 V CB 2.516 34.174 31.823 -0.276 0.000 1.049 390 V HN 0.198 nan 8.190 nan 0.000 0.431 391 S N 3.055 118.729 115.700 -0.043 0.000 2.472 391 S HA 0.806 5.276 4.470 -0.000 0.000 0.303 391 S C -0.455 174.159 174.600 0.024 0.000 1.099 391 S CA -0.491 57.725 58.200 0.026 0.000 1.077 391 S CB 1.164 64.409 63.200 0.074 0.000 1.031 391 S HN 0.690 nan 8.310 nan 0.000 0.487 392 I N 3.377 123.984 120.570 0.061 0.000 2.404 392 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 392 I C -0.678 175.563 176.117 0.207 0.000 0.992 392 I CA -0.653 60.728 61.300 0.136 0.000 1.149 392 I CB 1.497 39.625 38.000 0.214 0.000 1.315 392 I HN 0.396 nan 8.210 nan 0.000 0.446 393 L N 6.210 127.534 121.223 0.168 0.000 2.365 393 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 393 L C -1.752 175.216 176.870 0.163 0.000 1.000 393 L CA -0.271 54.684 54.840 0.191 0.000 0.819 393 L CB 1.745 43.856 42.059 0.086 0.000 1.284 393 L HN 0.356 nan 8.230 nan 0.000 0.418 394 F N 3.328 123.343 119.950 0.108 0.000 2.563 394 F HA 0.859 5.386 4.527 -0.000 0.000 0.316 394 F C 0.136 176.008 175.800 0.121 0.000 1.076 394 F CA -0.329 57.742 58.000 0.119 0.000 0.921 394 F CB 2.303 41.306 39.000 0.004 0.000 1.209 394 F HN 0.584 nan 8.300 nan 0.000 0.462 395 A N 1.779 124.785 122.820 0.309 0.000 2.498 395 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 395 A C -2.025 175.722 177.584 0.273 0.000 1.075 395 A CA -0.533 51.660 52.037 0.260 0.000 0.714 395 A CB 1.873 21.015 19.000 0.237 0.000 1.299 395 A HN 0.635 nan 8.150 nan 0.000 0.407 396 D N 0.669 121.207 120.400 0.229 0.000 2.990 396 D HA 0.378 5.018 4.640 -0.000 0.000 0.227 396 D C -0.634 175.781 176.300 0.193 0.000 1.249 396 D CA -0.366 53.753 54.000 0.198 0.000 0.891 396 D CB 1.160 42.044 40.800 0.141 0.000 1.647 396 D HN 0.275 nan 8.370 nan 0.000 0.530 397 I N 2.848 123.538 120.570 0.201 0.000 2.668 397 I HA 0.022 4.192 4.170 -0.000 0.000 0.309 397 I C 0.938 177.178 176.117 0.206 0.000 1.195 397 I CA 0.252 61.682 61.300 0.217 0.000 1.919 397 I CB -1.295 36.885 38.000 0.301 0.000 1.551 397 I HN 0.512 nan 8.210 nan 0.000 0.908 398 E N 4.570 124.861 120.200 0.152 0.000 2.765 398 E HA 0.025 4.375 4.350 -0.000 0.000 0.256 398 E C 1.030 177.704 176.600 0.124 0.000 0.935 398 E CA 0.713 57.185 56.400 0.121 0.000 0.954 398 E CB 0.316 30.069 29.700 0.088 0.000 0.908 398 E HN 0.847 nan 8.360 nan 0.000 0.500 399 G N 4.549 113.421 108.800 0.121 0.000 2.351 399 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.297 399 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.297 399 G C -0.033 174.940 174.900 0.123 0.000 1.054 399 G CA 0.255 45.414 45.100 0.099 0.000 1.123 399 G HN 0.644 nan 8.290 nan 0.000 0.512 400 F N 0.936 120.904 119.950 0.030 0.000 2.187 400 F HA 0.000 4.527 4.527 0.000 0.000 0.295 400 F C 2.708 178.518 175.800 0.017 0.000 1.091 400 F CA 2.401 60.417 58.000 0.026 0.000 1.308 400 F CB -0.162 38.863 39.000 0.041 0.000 1.030 400 F HN 0.381 nan 8.300 nan 0.000 0.487 401 T N -2.263 112.327 114.554 0.060 0.000 2.995 401 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 401 T C 2.205 176.855 174.700 -0.082 0.000 1.091 401 T CA 0.943 63.021 62.100 -0.037 0.000 1.128 401 T CB -0.980 67.930 68.868 0.069 0.000 0.891 401 T HN 0.358 nan 8.240 nan 0.000 0.492 402 S N 2.333 118.003 115.700 -0.051 0.000 2.419 402 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 402 S C 1.961 176.507 174.600 -0.089 0.000 1.016 402 S CA 1.014 59.186 58.200 -0.047 0.000 0.974 402 S CB -0.720 62.470 63.200 -0.017 0.000 0.786 402 S HN 0.770 nan 8.310 nan 0.000 0.492 403 L N -1.541 119.586 121.223 -0.160 0.000 2.515 403 L HA 0.683 5.023 4.340 -0.000 0.000 0.223 403 L C 2.185 178.896 176.870 -0.265 0.000 1.079 403 L CA 0.598 55.324 54.840 -0.191 0.000 0.857 403 L CB -0.544 41.394 42.059 -0.202 0.000 1.050 403 L HN 0.158 nan 8.230 nan 0.000 0.476 404 A N 0.681 123.274 122.820 -0.378 0.000 2.248 404 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 404 A C 2.135 179.616 177.584 -0.172 0.000 1.174 404 A CA 1.068 52.885 52.037 -0.367 0.000 0.750 404 A CB -0.734 18.004 19.000 -0.437 0.000 0.780 404 A HN 0.663 nan 8.150 nan 0.000 0.478 405 S N -2.194 113.428 115.700 -0.129 0.000 2.554 405 S HA 0.240 4.710 4.470 -0.000 0.000 0.226 405 S C 0.933 175.494 174.600 -0.065 0.000 0.980 405 S CA 0.172 58.327 58.200 -0.075 0.000 0.939 405 S CB 0.224 63.393 63.200 -0.052 0.000 0.832 405 S HN 0.486 nan 8.310 nan 0.000 0.486 406 Q N -0.136 119.615 119.800 -0.080 0.000 2.215 406 Q HA 0.436 4.776 4.340 -0.000 0.000 0.257 406 Q C -0.172 175.790 176.000 -0.063 0.000 0.792 406 Q CA 0.076 55.842 55.803 -0.062 0.000 0.958 406 Q CB 0.653 29.356 28.738 -0.059 0.000 1.158 406 Q HN 0.521 nan 8.270 nan 0.000 0.490 407 C N 2.640 121.890 119.300 -0.084 0.000 2.350 407 C HA 0.566 5.026 4.460 -0.000 0.000 0.348 407 C C 0.944 175.898 174.990 -0.059 0.000 1.260 407 C CA -0.881 58.092 59.018 -0.075 0.000 1.966 407 C CB 0.430 28.111 27.740 -0.098 0.000 2.380 407 C HN 0.518 nan 8.230 nan 0.000 0.535 408 T N 0.564 115.093 114.554 -0.041 0.000 2.908 408 T HA 0.182 4.532 4.350 -0.000 0.000 0.325 408 T C 1.245 175.931 174.700 -0.024 0.000 1.092 408 T CA 0.234 62.318 62.100 -0.027 0.000 1.125 408 T CB 0.501 69.358 68.868 -0.019 0.000 1.016 408 T HN 0.898 nan 8.240 nan 0.000 0.550 409 A N 1.767 124.580 122.820 -0.011 0.000 1.986 409 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 409 A C 2.521 180.111 177.584 0.010 0.000 1.171 409 A CA 1.827 53.866 52.037 0.003 0.000 0.640 409 A CB -0.777 18.230 19.000 0.012 0.000 0.811 409 A HN 0.941 nan 8.150 nan 0.000 0.451 410 Q N -1.276 118.526 119.800 0.003 0.000 2.062 410 Q HA -0.144 4.196 4.340 -0.000 0.000 0.196 410 Q C 2.071 178.070 176.000 -0.002 0.000 0.967 410 Q CA 1.208 57.014 55.803 0.005 0.000 0.832 410 Q CB -0.213 28.526 28.738 0.002 0.000 0.899 410 Q HN 0.855 nan 8.270 nan 0.000 0.442 411 E N 1.014 121.206 120.200 -0.014 0.000 2.219 411 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 411 E C 1.931 178.514 176.600 -0.029 0.000 0.998 411 E CA 0.624 57.009 56.400 -0.025 0.000 0.818 411 E CB 0.027 29.707 29.700 -0.033 0.000 0.741 411 E HN 0.272 nan 8.360 nan 0.000 0.477 412 L N -0.393 120.817 121.223 -0.022 0.000 2.072 412 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 412 L C 2.354 179.254 176.870 0.050 0.000 1.079 412 L CA 0.567 55.404 54.840 -0.005 0.000 0.752 412 L CB -0.110 41.944 42.059 -0.009 0.000 0.906 412 L HN 0.107 nan 8.230 nan 0.000 0.436 413 V N -0.382 119.560 119.914 0.047 0.000 2.427 413 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 413 V C 2.371 178.470 176.094 0.009 0.000 1.051 413 V CA 1.657 63.986 62.300 0.047 0.000 1.048 413 V CB -0.446 31.403 31.823 0.044 0.000 0.666 413 V HN 0.398 nan 8.190 nan 0.000 0.456 414 M N -0.421 119.175 119.600 -0.007 0.000 2.123 414 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 414 M C 2.360 178.626 176.300 -0.057 0.000 1.069 414 M CA 1.937 57.222 55.300 -0.025 0.000 1.133 414 M CB -0.916 31.671 32.600 -0.022 0.000 1.356 414 M HN 0.275 nan 8.290 nan 0.000 0.415 415 T N 1.660 116.177 114.554 -0.062 0.000 2.652 415 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 415 T C 1.795 176.383 174.700 -0.186 0.000 1.039 415 T CA 1.464 63.504 62.100 -0.100 0.000 1.153 415 T CB -0.397 68.425 68.868 -0.076 0.000 0.863 415 T HN 0.199 nan 8.240 nan 0.000 0.428 416 L N 1.987 123.111 121.223 -0.165 0.000 2.012 416 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 416 L C 2.356 178.960 176.870 -0.442 0.000 1.073 416 L CA 1.668 56.295 54.840 -0.354 0.000 0.748 416 L CB -0.599 41.397 42.059 -0.106 0.000 0.891 416 L HN 0.249 nan 8.230 nan 0.000 0.431 417 N N -0.623 117.983 118.700 -0.156 0.000 2.188 417 N HA -0.241 4.499 4.740 -0.000 0.000 0.184 417 N C 1.852 177.304 175.510 -0.096 0.000 1.018 417 N CA 1.364 54.382 53.050 -0.053 0.000 0.858 417 N CB 0.071 38.560 38.487 0.003 0.000 0.989 417 N HN 0.426 nan 8.380 nan 0.000 0.426 418 E N 1.094 121.214 120.200 -0.134 0.000 2.012 418 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 418 E C 2.099 178.588 176.600 -0.185 0.000 1.007 418 E CA 1.056 57.385 56.400 -0.118 0.000 0.816 418 E CB -0.801 28.833 29.700 -0.111 0.000 0.762 418 E HN 0.296 nan 8.360 nan 0.000 0.451 419 L N -0.109 120.899 121.223 -0.358 0.000 1.951 419 L HA -0.214 4.126 4.340 -0.000 0.000 0.222 419 L C 2.247 178.741 176.870 -0.626 0.000 1.078 419 L CA 2.181 56.667 54.840 -0.590 0.000 0.778 419 L CB -1.019 40.470 42.059 -0.950 0.000 0.893 419 L HN 0.239 nan 8.230 nan 0.000 0.436 420 F N 0.137 119.794 119.950 -0.489 0.000 2.373 420 F HA -0.122 4.405 4.527 0.000 0.000 0.300 420 F C 2.434 178.235 175.800 0.002 0.000 1.080 420 F CA 0.666 58.516 58.000 -0.250 0.000 1.417 420 F CB -1.883 37.118 39.000 0.003 0.000 1.070 420 F HN 0.271 nan 8.300 nan 0.000 0.546 421 A N 0.204 123.091 122.820 0.112 0.000 1.873 421 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 421 A C 2.352 180.010 177.584 0.123 0.000 1.186 421 A CA 1.694 53.794 52.037 0.106 0.000 0.616 421 A CB -0.633 18.393 19.000 0.044 0.000 0.823 421 A HN 0.267 nan 8.150 nan 0.000 0.442 422 R N -1.358 119.204 120.500 0.102 0.000 2.075 422 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 422 R C 1.719 178.180 176.300 0.268 0.000 1.126 422 R CA 1.544 57.733 56.100 0.148 0.000 0.963 422 R CB -0.657 29.722 30.300 0.132 0.000 0.858 422 R HN 0.388 nan 8.270 nan 0.000 0.435 423 F N 1.540 121.502 119.950 0.022 0.000 2.043 423 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 423 F C 2.068 177.863 175.800 -0.008 0.000 1.121 423 F CA 1.767 59.722 58.000 -0.075 0.000 1.199 423 F CB -1.085 37.782 39.000 -0.222 0.000 0.968 423 F HN 0.105 nan 8.300 nan 0.000 0.478 424 D N 0.152 120.763 120.400 0.350 0.000 2.172 424 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 424 D C 2.179 178.556 176.300 0.127 0.000 0.999 424 D CA 1.391 55.539 54.000 0.246 0.000 0.856 424 D CB -0.299 40.626 40.800 0.208 0.000 0.934 424 D HN 0.308 nan 8.370 nan 0.000 0.453 425 K N 0.064 120.529 120.400 0.109 0.000 1.985 425 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 425 K C 2.391 179.005 176.600 0.023 0.000 1.047 425 K CA 0.689 57.010 56.287 0.056 0.000 0.932 425 K CB -0.300 32.233 32.500 0.054 0.000 0.716 425 K HN 0.125 nan 8.250 nan 0.000 0.439 426 L N 0.948 122.184 121.223 0.021 0.000 2.013 426 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 426 L C 2.669 179.505 176.870 -0.057 0.000 1.073 426 L CA 1.398 56.216 54.840 -0.037 0.000 0.753 426 L CB -0.846 41.164 42.059 -0.082 0.000 0.890 426 L HN 0.253 nan 8.230 nan 0.000 0.432 427 A N 0.236 123.041 122.820 -0.026 0.000 1.873 427 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 427 A C 2.527 180.097 177.584 -0.024 0.000 1.193 427 A CA 2.255 54.288 52.037 -0.008 0.000 0.629 427 A CB -0.913 18.140 19.000 0.088 0.000 0.826 427 A HN 0.437 nan 8.150 nan 0.000 0.447 428 A N -0.585 122.225 122.820 -0.015 0.000 2.015 428 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 428 A C 1.886 179.415 177.584 -0.091 0.000 1.163 428 A CA 1.518 53.537 52.037 -0.030 0.000 0.646 428 A CB -0.431 18.563 19.000 -0.011 0.000 0.806 428 A HN 0.692 nan 8.150 nan 0.000 0.448 429 E N 0.418 120.548 120.200 -0.118 0.000 2.015 429 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 429 E C 0.677 177.030 176.600 -0.411 0.000 0.991 429 E CA 0.955 57.237 56.400 -0.197 0.000 0.802 429 E CB -0.292 29.331 29.700 -0.128 0.000 0.759 429 E HN 0.495 nan 8.360 nan 0.000 0.447 430 N N 1.384 119.915 118.700 -0.282 0.000 2.601 430 N HA -0.081 4.659 4.740 -0.000 0.000 0.201 430 N C -0.514 174.875 175.510 -0.202 0.000 1.355 430 N CA 0.575 53.460 53.050 -0.275 0.000 0.880 430 N CB -0.167 38.255 38.487 -0.108 0.000 1.071 430 N HN 0.297 nan 8.380 nan 0.000 0.454 431 H N -2.999 116.067 119.070 -0.006 0.000 2.921 431 H HA -0.174 4.382 4.556 -0.000 0.000 0.281 431 H C 0.434 175.754 175.328 -0.012 0.000 1.165 431 H CA 0.370 56.413 56.048 -0.009 0.000 1.151 431 H CB -2.348 27.410 29.762 -0.006 0.000 1.311 431 H HN 0.323 nan 8.280 nan 0.000 0.361 432 C N 0.267 119.593 119.300 0.043 0.000 2.590 432 C HA 0.645 5.105 4.460 -0.000 0.000 0.354 432 C C 1.098 176.097 174.990 0.014 0.000 1.622 432 C CA -0.466 58.567 59.018 0.026 0.000 2.050 432 C CB 1.049 28.794 27.740 0.009 0.000 1.960 432 C HN 0.441 nan 8.230 nan 0.000 0.550 433 L N 1.799 123.022 121.223 -0.000 0.000 2.620 433 L HA 0.379 4.719 4.340 -0.000 0.000 0.261 433 L C -0.205 176.627 176.870 -0.063 0.000 0.978 433 L CA -0.175 54.653 54.840 -0.020 0.000 0.897 433 L CB 0.326 42.377 42.059 -0.013 0.000 1.207 433 L HN 0.604 nan 8.230 nan 0.000 0.425 434 R N 3.889 124.348 120.500 -0.069 0.000 2.537 434 R HA 0.118 4.458 4.340 -0.000 0.000 0.281 434 R C 0.240 176.351 176.300 -0.315 0.000 0.988 434 R CA 0.669 56.629 56.100 -0.234 0.000 1.077 434 R CB 0.350 30.529 30.300 -0.201 0.000 0.932 434 R HN 0.903 nan 8.270 nan 0.000 0.409 435 I N 2.437 122.658 120.570 -0.580 0.000 2.947 435 I HA 0.137 4.307 4.170 -0.000 0.000 0.263 435 I C 0.627 176.358 176.117 -0.643 0.000 1.130 435 I CA 0.465 61.414 61.300 -0.585 0.000 1.448 435 I CB 0.115 37.579 38.000 -0.892 0.000 1.222 435 I HN 0.491 nan 8.210 nan 0.000 0.453 436 K N 0.720 120.562 120.400 -0.931 0.000 2.610 436 K HA 0.482 4.802 4.320 -0.000 0.000 0.278 436 K C -1.889 174.330 176.600 -0.635 0.000 0.964 436 K CA -0.552 55.365 56.287 -0.617 0.000 0.859 436 K CB 2.269 34.515 32.500 -0.423 0.000 1.434 436 K HN -0.072 nan 8.250 nan 0.000 0.410 437 I N 4.634 124.943 120.570 -0.435 0.000 2.362 437 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 437 I C -0.682 175.314 176.117 -0.201 0.000 0.994 437 I CA -0.834 60.197 61.300 -0.448 0.000 1.158 437 I CB 1.310 39.018 38.000 -0.487 0.000 1.315 437 I HN 0.361 nan 8.210 nan 0.000 0.451 438 L N 6.883 128.030 121.223 -0.127 0.000 2.387 438 L HA 0.475 4.815 4.340 -0.000 0.000 0.259 438 L C 0.988 177.836 176.870 -0.037 0.000 1.050 438 L CA -0.302 54.514 54.840 -0.040 0.000 0.922 438 L CB 0.763 42.828 42.059 0.009 0.000 1.280 438 L HN 0.955 nan 8.230 nan 0.000 0.449 439 G N 2.733 111.517 108.800 -0.026 0.000 2.634 439 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.318 439 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.318 439 G C 0.640 175.517 174.900 -0.039 0.000 1.207 439 G CA 0.608 45.660 45.100 -0.079 0.000 0.987 439 G HN 0.781 nan 8.290 nan 0.000 0.547 440 D N 0.208 120.459 120.400 -0.249 0.000 2.340 440 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 440 D C 1.022 177.428 176.300 0.176 0.000 1.039 440 D CA 0.732 54.672 54.000 -0.101 0.000 0.866 440 D CB -0.465 40.057 40.800 -0.464 0.000 0.913 440 D HN 0.597 nan 8.370 nan 0.000 0.523 441 C N 1.862 121.220 119.300 0.095 0.000 2.246 441 C HA 0.443 4.903 4.460 -0.000 0.000 0.329 441 C C -0.901 174.140 174.990 0.085 0.000 1.221 441 C CA -0.821 58.276 59.018 0.133 0.000 1.697 441 C CB -1.726 26.070 27.740 0.095 0.000 2.312 441 C HN 0.286 nan 8.230 nan 0.000 0.509 442 Y N 7.030 127.325 120.300 -0.007 0.000 2.341 442 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 442 Y C -0.709 175.153 175.900 -0.064 0.000 1.014 442 Y CA -0.920 57.078 58.100 -0.171 0.000 1.111 442 Y CB 0.914 39.295 38.460 -0.131 0.000 1.194 442 Y HN 0.753 nan 8.280 nan 0.000 0.462 443 Y N 5.118 125.158 120.300 -0.434 0.000 2.401 443 Y HA 0.645 5.195 4.550 -0.000 0.000 0.330 443 Y C -1.026 174.592 175.900 -0.470 0.000 1.071 443 Y CA -1.794 55.986 58.100 -0.534 0.000 1.049 443 Y CB 0.188 37.787 38.460 -1.436 0.000 1.239 443 Y HN 0.840 nan 8.280 nan 0.000 0.437 444 C N 2.609 121.798 119.300 -0.185 0.000 3.082 444 C HA 0.989 5.449 4.460 -0.000 0.000 0.384 444 C C -0.552 174.379 174.990 -0.098 0.000 1.832 444 C CA -0.711 58.200 59.018 -0.179 0.000 1.605 444 C CB 1.517 29.274 27.740 0.029 0.000 2.303 444 C HN 1.335 nan 8.230 nan 0.000 0.473 445 V N -0.110 119.770 119.914 -0.056 0.000 3.167 445 V HA 0.694 4.814 4.120 -0.000 0.000 0.293 445 V C -0.860 175.228 176.094 -0.010 0.000 1.379 445 V CA 0.304 62.590 62.300 -0.023 0.000 1.019 445 V CB 2.008 33.810 31.823 -0.036 0.000 1.115 445 V HN 1.404 nan 8.190 nan 0.000 0.442 446 S N 2.477 118.179 115.700 0.003 0.000 2.607 446 S HA 0.860 5.330 4.470 -0.000 0.000 0.303 446 S C 0.661 175.253 174.600 -0.013 0.000 1.086 446 S CA 0.688 58.900 58.200 0.019 0.000 0.995 446 S CB 1.494 64.729 63.200 0.059 0.000 1.084 446 S HN 2.617 nan 8.310 nan 0.000 0.507 447 G N 1.267 110.053 108.800 -0.024 0.000 2.211 447 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.201 447 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.201 447 G C -0.413 174.394 174.900 -0.155 0.000 0.997 447 G CA 0.046 45.086 45.100 -0.100 0.000 0.652 447 G HN 0.660 nan 8.290 nan 0.000 0.500 448 L N 0.562 121.707 121.223 -0.129 0.000 2.327 448 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 448 L C -1.008 175.806 176.870 -0.095 0.000 1.024 448 L CA -1.840 52.897 54.840 -0.172 0.000 0.825 448 L CB 2.241 44.193 42.059 -0.179 0.000 1.386 448 L HN -0.064 nan 8.230 nan 0.000 0.417 449 P HA -0.089 nan 4.420 nan 0.000 0.216 449 P C 0.153 177.367 177.300 -0.144 0.000 1.153 449 P CA 0.990 64.007 63.100 -0.139 0.000 0.844 449 P CB 0.528 32.162 31.700 -0.109 0.000 0.787 450 E N 0.812 120.960 120.200 -0.088 0.000 2.227 450 E HA 0.356 4.706 4.350 -0.000 0.000 0.282 450 E C -0.582 175.975 176.600 -0.072 0.000 1.015 450 E CA -0.632 55.733 56.400 -0.058 0.000 0.823 450 E CB 1.194 30.874 29.700 -0.034 0.000 1.081 450 E HN 0.016 nan 8.360 nan 0.000 0.396 451 A N 5.776 128.562 122.820 -0.057 0.000 2.526 451 A HA -0.013 4.307 4.320 -0.000 0.000 0.267 451 A C 0.507 178.071 177.584 -0.033 0.000 1.095 451 A CA 0.370 52.374 52.037 -0.054 0.000 0.775 451 A CB -0.209 18.781 19.000 -0.016 0.000 1.036 451 A HN 0.572 nan 8.150 nan 0.000 0.510 452 R N 3.370 123.852 120.500 -0.029 0.000 2.265 452 R HA 0.490 4.830 4.340 -0.000 0.000 0.328 452 R C 0.877 177.213 176.300 0.060 0.000 0.969 452 R CA 0.102 56.193 56.100 -0.016 0.000 0.832 452 R CB 0.945 31.212 30.300 -0.055 0.000 1.139 452 R HN 0.707 nan 8.270 nan 0.000 0.457 453 A N 3.290 126.144 122.820 0.057 0.000 2.186 453 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 453 A C 1.221 178.831 177.584 0.044 0.000 1.159 453 A CA 1.726 53.828 52.037 0.109 0.000 0.680 453 A CB -0.332 18.707 19.000 0.065 0.000 0.787 453 A HN 0.904 nan 8.150 nan 0.000 0.467 454 D N -0.972 119.430 120.400 0.003 0.000 2.336 454 D HA -0.041 4.599 4.640 -0.000 0.000 0.228 454 D C 1.594 177.873 176.300 -0.036 0.000 1.120 454 D CA 0.269 54.253 54.000 -0.027 0.000 0.839 454 D CB -0.239 40.532 40.800 -0.049 0.000 0.932 454 D HN 0.707 nan 8.370 nan 0.000 0.509 455 H N -1.230 117.805 119.070 -0.058 0.000 2.541 455 H HA -0.086 4.470 4.556 -0.000 0.000 0.289 455 H C 1.511 176.787 175.328 -0.088 0.000 1.054 455 H CA 1.150 57.142 56.048 -0.094 0.000 1.250 455 H CB -0.165 29.489 29.762 -0.180 0.000 1.369 455 H HN 0.252 nan 8.280 nan 0.000 0.578 456 A N 1.769 124.325 122.820 -0.440 0.000 1.843 456 A HA -0.123 4.197 4.320 -0.000 0.000 0.213 456 A C 1.997 179.482 177.584 -0.165 0.000 1.202 456 A CA 1.177 53.039 52.037 -0.291 0.000 0.607 456 A CB -0.799 18.027 19.000 -0.290 0.000 0.847 456 A HN 0.507 nan 8.150 nan 0.000 0.445 457 H N -0.659 118.353 119.070 -0.096 0.000 2.423 457 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 457 H C 2.175 177.480 175.328 -0.038 0.000 1.075 457 H CA 1.283 57.300 56.048 -0.050 0.000 1.342 457 H CB -0.807 28.984 29.762 0.048 0.000 1.395 457 H HN 0.511 nan 8.280 nan 0.000 0.530 458 C N -0.179 119.195 119.300 0.123 0.000 2.367 458 C HA -0.253 4.207 4.460 -0.000 0.000 0.276 458 C C 3.005 178.008 174.990 0.020 0.000 1.195 458 C CA 1.113 60.187 59.018 0.093 0.000 1.756 458 C CB -1.049 26.760 27.740 0.116 0.000 2.046 458 C HN 0.689 nan 8.230 nan 0.000 0.453 459 C N 0.292 119.590 119.300 -0.003 0.000 2.425 459 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 459 C C 2.737 177.687 174.990 -0.067 0.000 1.280 459 C CA 1.043 60.045 59.018 -0.026 0.000 1.744 459 C CB -1.325 26.411 27.740 -0.006 0.000 1.989 459 C HN 0.569 nan 8.230 nan 0.000 0.491 460 V N 0.945 120.787 119.914 -0.120 0.000 2.343 460 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 460 V C 2.546 178.557 176.094 -0.139 0.000 1.051 460 V CA 1.866 64.038 62.300 -0.213 0.000 1.036 460 V CB -0.645 30.884 31.823 -0.491 0.000 0.654 460 V HN 0.500 nan 8.190 nan 0.000 0.451 461 E N -0.526 119.633 120.200 -0.068 0.000 2.028 461 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 461 E C 2.091 178.656 176.600 -0.058 0.000 0.988 461 E CA 1.426 57.816 56.400 -0.016 0.000 0.799 461 E CB -0.520 29.197 29.700 0.028 0.000 0.755 461 E HN 0.482 nan 8.360 nan 0.000 0.447 462 M N 0.774 120.329 119.600 -0.074 0.000 2.089 462 M HA -0.123 4.357 4.480 -0.000 0.000 0.257 462 M C 2.090 178.290 176.300 -0.166 0.000 1.071 462 M CA 2.198 57.423 55.300 -0.126 0.000 1.096 462 M CB -1.041 31.496 32.600 -0.105 0.000 1.330 462 M HN 0.143 nan 8.290 nan 0.000 0.403 463 G N -0.313 108.417 108.800 -0.118 0.000 2.442 463 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 463 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 463 G C 1.423 176.265 174.900 -0.096 0.000 1.141 463 G CA 1.254 46.292 45.100 -0.104 0.000 0.763 463 G HN 0.420 nan 8.290 nan 0.000 0.554 464 M N 1.154 120.712 119.600 -0.071 0.000 2.065 464 M HA -0.041 4.439 4.480 -0.000 0.000 0.259 464 M C 2.123 178.387 176.300 -0.060 0.000 1.069 464 M CA 1.130 56.408 55.300 -0.036 0.000 1.110 464 M CB -1.170 31.433 32.600 0.004 0.000 1.328 464 M HN 0.170 nan 8.290 nan 0.000 0.405 465 D N 0.009 120.351 120.400 -0.096 0.000 2.104 465 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 465 D C 2.060 178.254 176.300 -0.177 0.000 0.994 465 D CA 1.352 55.282 54.000 -0.116 0.000 0.830 465 D CB -0.225 40.493 40.800 -0.136 0.000 0.959 465 D HN 0.393 nan 8.370 nan 0.000 0.452 466 M N 0.232 119.627 119.600 -0.342 0.000 2.267 466 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 466 M C 2.007 178.225 176.300 -0.138 0.000 1.063 466 M CA 0.717 55.703 55.300 -0.524 0.000 1.090 466 M CB 0.031 32.187 32.600 -0.739 0.000 1.392 466 M HN 0.028 nan 8.290 nan 0.000 0.422 467 I N 0.105 120.629 120.570 -0.077 0.000 2.193 467 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 467 I C 2.380 178.513 176.117 0.027 0.000 1.084 467 I CA 1.627 62.927 61.300 0.000 0.000 1.365 467 I CB -1.259 36.742 38.000 0.002 0.000 1.064 467 I HN 0.403 nan 8.210 nan 0.000 0.410 468 E N 0.929 121.138 120.200 0.014 0.000 2.072 468 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 468 E C 2.287 178.918 176.600 0.050 0.000 0.985 468 E CA 1.220 57.637 56.400 0.028 0.000 0.801 468 E CB 0.121 29.832 29.700 0.017 0.000 0.750 468 E HN 0.382 nan 8.360 nan 0.000 0.452 469 A N 2.268 125.128 122.820 0.066 0.000 1.869 469 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 469 A C 2.275 179.951 177.584 0.154 0.000 1.203 469 A CA 1.679 53.798 52.037 0.137 0.000 0.638 469 A CB -0.943 18.207 19.000 0.250 0.000 0.831 469 A HN 0.501 nan 8.150 nan 0.000 0.450 470 I N 0.055 120.749 120.570 0.205 0.000 2.423 470 I HA -0.174 3.995 4.170 -0.000 0.000 0.254 470 I C 2.109 178.269 176.117 0.073 0.000 1.151 470 I CA 2.137 63.525 61.300 0.146 0.000 1.421 470 I CB -0.759 37.354 38.000 0.187 0.000 1.079 470 I HN 0.291 nan 8.210 nan 0.000 0.431 471 S N 0.965 116.704 115.700 0.064 0.000 2.387 471 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 471 S C 1.957 176.574 174.600 0.028 0.000 1.026 471 S CA 0.898 59.122 58.200 0.040 0.000 0.972 471 S CB -0.084 63.138 63.200 0.036 0.000 0.814 471 S HN 0.446 nan 8.310 nan 0.000 0.477 472 L N 0.931 122.173 121.223 0.031 0.000 1.994 472 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 472 L C 2.186 179.060 176.870 0.007 0.000 1.071 472 L CA 1.044 55.896 54.840 0.019 0.000 0.745 472 L CB -0.731 41.342 42.059 0.024 0.000 0.892 472 L HN 0.196 nan 8.230 nan 0.000 0.431 473 V N -0.257 119.659 119.914 0.003 0.000 2.970 473 V HA -0.176 3.944 4.120 -0.000 0.000 0.260 473 V C 2.502 178.584 176.094 -0.020 0.000 1.100 473 V CA 1.131 63.418 62.300 -0.021 0.000 1.122 473 V CB -0.821 30.971 31.823 -0.053 0.000 0.721 473 V HN 0.447 nan 8.190 nan 0.000 0.483 474 R N 0.565 121.062 120.500 -0.004 0.000 2.241 474 R HA -0.174 4.166 4.340 -0.000 0.000 0.224 474 R C 1.987 178.282 176.300 -0.008 0.000 1.101 474 R CA 1.531 57.629 56.100 -0.003 0.000 0.995 474 R CB 0.044 30.352 30.300 0.012 0.000 0.870 474 R HN 0.681 nan 8.270 nan 0.000 0.463 475 E N -0.003 120.193 120.200 -0.007 0.000 2.021 475 E HA -0.135 4.215 4.350 -0.000 0.000 0.189 475 E C 1.871 178.462 176.600 -0.015 0.000 0.980 475 E CA 1.119 57.514 56.400 -0.008 0.000 0.803 475 E CB -0.119 29.578 29.700 -0.004 0.000 0.766 475 E HN 0.191 nan 8.360 nan 0.000 0.449 476 M N 1.199 120.788 119.600 -0.018 0.000 2.267 476 M HA -0.119 4.360 4.480 -0.000 0.000 0.263 476 M C 2.370 178.653 176.300 -0.029 0.000 1.063 476 M CA 1.708 56.994 55.300 -0.023 0.000 1.090 476 M CB -0.926 31.658 32.600 -0.026 0.000 1.392 476 M HN 0.211 nan 8.290 nan 0.000 0.422 477 T N -3.151 111.383 114.554 -0.033 0.000 3.035 477 T HA 0.184 4.534 4.350 -0.000 0.000 0.268 477 T C 1.651 176.328 174.700 -0.038 0.000 1.109 477 T CA 0.638 62.713 62.100 -0.042 0.000 1.119 477 T CB -0.925 67.915 68.868 -0.047 0.000 0.900 477 T HN 0.588 nan 8.240 nan 0.000 0.503 478 G N 0.527 109.310 108.800 -0.028 0.000 2.283 478 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.280 478 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.280 478 G C 0.042 174.926 174.900 -0.028 0.000 1.029 478 G CA 0.429 45.514 45.100 -0.025 0.000 0.840 478 G HN 1.184 nan 8.290 nan 0.000 0.505 479 V N -0.358 119.539 119.914 -0.029 0.000 3.120 479 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 479 V C -0.552 175.530 176.094 -0.020 0.000 1.238 479 V CA -0.797 61.485 62.300 -0.031 0.000 1.008 479 V CB 1.853 33.645 31.823 -0.050 0.000 1.064 479 V HN 0.603 nan 8.190 nan 0.000 0.434 480 N N 4.724 123.415 118.700 -0.015 0.000 2.427 480 N HA 0.280 5.020 4.740 -0.000 0.000 0.269 480 N C -0.519 174.994 175.510 0.005 0.000 1.235 480 N CA 0.278 53.327 53.050 -0.002 0.000 0.934 480 N CB 1.023 39.510 38.487 -0.000 0.000 1.121 480 N HN 0.954 nan 8.380 nan 0.000 0.480 481 V N -0.812 119.113 119.914 0.017 0.000 3.159 481 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 481 V C -0.730 175.394 176.094 0.051 0.000 1.190 481 V CA -1.075 61.248 62.300 0.038 0.000 1.037 481 V CB 2.204 34.050 31.823 0.038 0.000 1.060 481 V HN 0.794 nan 8.190 nan 0.000 0.437 482 N N 0.974 119.718 118.700 0.073 0.000 2.935 482 N HA 0.481 5.221 4.740 -0.000 0.000 0.248 482 N C -1.675 173.897 175.510 0.105 0.000 1.276 482 N CA -0.515 52.582 53.050 0.078 0.000 0.906 482 N CB 2.122 40.644 38.487 0.059 0.000 1.564 482 N HN 0.750 nan 8.380 nan 0.000 0.500 483 M N 1.264 120.931 119.600 0.111 0.000 2.314 483 M HA 0.395 4.875 4.480 -0.000 0.000 0.342 483 M C 0.155 176.517 176.300 0.103 0.000 1.171 483 M CA -0.291 55.090 55.300 0.134 0.000 1.098 483 M CB 0.592 33.283 32.600 0.151 0.000 1.559 483 M HN 0.409 nan 8.290 nan 0.000 0.459 484 R N 1.681 122.249 120.500 0.114 0.000 2.358 484 R HA 0.579 4.919 4.340 -0.000 0.000 0.309 484 R C -1.537 174.833 176.300 0.116 0.000 1.026 484 R CA -0.316 55.842 56.100 0.095 0.000 0.909 484 R CB 0.824 31.176 30.300 0.087 0.000 1.153 484 R HN 0.536 nan 8.270 nan 0.000 0.515 485 V N 2.350 122.327 119.914 0.106 0.000 2.644 485 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 485 V C 0.677 176.865 176.094 0.157 0.000 1.053 485 V CA -0.655 61.719 62.300 0.123 0.000 0.987 485 V CB 1.742 33.612 31.823 0.079 0.000 1.006 485 V HN 0.855 nan 8.190 nan 0.000 0.472 486 G N 3.388 112.297 108.800 0.180 0.000 2.662 486 G HA2 0.777 4.737 3.960 -0.000 0.000 0.302 486 G HA3 0.777 4.737 3.960 -0.000 0.000 0.302 486 G C -1.389 173.619 174.900 0.180 0.000 1.389 486 G CA -0.472 44.736 45.100 0.179 0.000 0.998 486 G HN 0.584 nan 8.290 nan 0.000 0.502 487 I N 1.361 122.016 120.570 0.141 0.000 2.569 487 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 487 I C -0.980 175.246 176.117 0.181 0.000 1.088 487 I CA -0.895 60.495 61.300 0.150 0.000 1.047 487 I CB 2.763 40.816 38.000 0.088 0.000 1.237 487 I HN 0.637 nan 8.210 nan 0.000 0.421 488 H N 3.703 122.823 119.070 0.084 0.000 2.865 488 H HA 0.684 5.240 4.556 -0.000 0.000 0.372 488 H C -1.514 173.879 175.328 0.108 0.000 1.173 488 H CA -0.692 55.405 56.048 0.081 0.000 1.147 488 H CB 2.205 32.002 29.762 0.059 0.000 1.805 488 H HN 0.473 nan 8.280 nan 0.000 0.553 489 S N 1.945 117.308 115.700 -0.562 0.000 2.605 489 S HA 0.738 5.208 4.470 -0.000 0.000 0.308 489 S C -0.167 174.162 174.600 -0.452 0.000 1.113 489 S CA -0.031 57.982 58.200 -0.312 0.000 1.049 489 S CB 1.462 64.722 63.200 0.100 0.000 1.001 489 S HN 1.032 nan 8.310 nan 0.000 0.480 490 G N 2.336 110.963 108.800 -0.288 0.000 2.604 490 G HA2 0.614 4.574 3.960 -0.000 0.000 0.242 490 G HA3 0.614 4.574 3.960 -0.000 0.000 0.242 490 G C -1.671 173.179 174.900 -0.083 0.000 1.208 490 G CA -0.888 44.141 45.100 -0.119 0.000 0.912 490 G HN 0.709 nan 8.290 nan 0.000 0.502 491 R N -0.857 119.628 120.500 -0.026 0.000 2.832 491 R HA 0.858 5.198 4.340 -0.000 0.000 0.271 491 R C -0.085 176.207 176.300 -0.013 0.000 0.996 491 R CA -0.309 55.767 56.100 -0.039 0.000 0.977 491 R CB 1.738 32.012 30.300 -0.043 0.000 1.168 491 R HN 1.316 nan 8.270 nan 0.000 0.482 492 V N -2.751 117.153 119.914 -0.016 0.000 3.105 492 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 492 V C -1.073 175.027 176.094 0.010 0.000 1.282 492 V CA -0.788 61.536 62.300 0.041 0.000 1.065 492 V CB 2.268 34.129 31.823 0.064 0.000 1.136 492 V HN 0.872 nan 8.190 nan 0.000 0.469 493 H N 0.763 119.933 119.070 0.166 0.000 3.240 493 H HA 0.609 5.165 4.556 -0.000 0.000 0.326 493 H C -0.719 174.806 175.328 0.328 0.000 1.015 493 H CA 0.025 56.199 56.048 0.210 0.000 1.504 493 H CB 1.188 31.076 29.762 0.211 0.000 1.754 493 H HN 1.260 nan 8.280 nan 0.000 0.505 494 C N 1.518 121.055 119.300 0.396 0.000 2.486 494 C HA 1.055 5.515 4.460 -0.000 0.000 0.348 494 C C 0.940 176.174 174.990 0.408 0.000 1.203 494 C CA 0.211 59.373 59.018 0.240 0.000 1.911 494 C CB 1.170 28.942 27.740 0.054 0.000 2.340 494 C HN 0.955 nan 8.230 nan 0.000 0.511 495 G N 0.042 109.032 108.800 0.316 0.000 2.470 495 G HA2 0.546 4.506 3.960 -0.000 0.000 0.145 495 G HA3 0.546 4.506 3.960 -0.000 0.000 0.145 495 G C -1.005 174.088 174.900 0.321 0.000 1.223 495 G CA 0.487 45.834 45.100 0.411 0.000 1.058 495 G HN 2.270 nan 8.290 nan 0.000 0.469 496 V N -1.635 118.329 119.914 0.084 0.000 3.049 496 V HA 0.891 5.011 4.120 -0.000 0.000 0.309 496 V C -0.333 175.603 176.094 -0.264 0.000 1.148 496 V CA -1.000 61.197 62.300 -0.172 0.000 0.990 496 V CB 1.618 32.916 31.823 -0.875 0.000 1.039 496 V HN 0.919 nan 8.190 nan 0.000 0.430 497 L N 2.103 123.243 121.223 -0.138 0.000 2.304 497 L HA 0.896 5.236 4.340 -0.000 0.000 0.268 497 L C 1.300 178.215 176.870 0.076 0.000 1.010 497 L CA 0.223 55.015 54.840 -0.080 0.000 0.813 497 L CB 1.752 43.775 42.059 -0.060 0.000 1.315 497 L HN 1.346 nan 8.230 nan 0.000 0.445 498 G N 0.987 109.861 108.800 0.123 0.000 2.566 498 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.280 498 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.280 498 G C -0.019 175.086 174.900 0.341 0.000 1.225 498 G CA 0.663 45.882 45.100 0.198 0.000 0.966 498 G HN 0.810 nan 8.290 nan 0.000 0.560 499 L N -3.184 118.221 121.223 0.303 0.000 3.699 499 L HA 0.615 4.955 4.340 -0.000 0.000 0.344 499 L C 0.655 177.447 176.870 -0.129 0.000 1.196 499 L CA -0.130 54.830 54.840 0.200 0.000 1.202 499 L CB 0.163 42.212 42.059 -0.017 0.000 1.592 499 L HN 0.474 nan 8.230 nan 0.000 0.631 500 R N 1.122 121.635 120.500 0.021 0.000 2.803 500 R HA 0.485 4.824 4.340 -0.000 0.000 0.276 500 R C -0.232 176.099 176.300 0.052 0.000 0.978 500 R CA -0.731 55.331 56.100 -0.063 0.000 0.939 500 R CB 1.373 31.657 30.300 -0.026 0.000 1.179 500 R HN -0.019 nan 8.270 nan 0.000 0.472 501 K N 1.014 121.409 120.400 -0.008 0.000 3.003 501 K HA -0.181 4.139 4.320 -0.000 0.000 0.257 501 K C -0.473 176.249 176.600 0.203 0.000 0.958 501 K CA 0.665 56.991 56.287 0.065 0.000 0.707 501 K CB -0.736 31.800 32.500 0.061 0.000 1.279 501 K HN 0.476 nan 8.250 nan 0.000 0.479 502 W N 1.243 122.540 121.300 -0.005 0.000 2.579 502 W HA -0.077 4.583 4.660 -0.000 0.000 0.335 502 W C 1.047 177.588 176.519 0.037 0.000 1.143 502 W CA 0.561 57.915 57.345 0.015 0.000 1.323 502 W CB 0.028 29.479 29.460 -0.016 0.000 1.161 502 W HN 0.161 nan 8.180 nan 0.000 0.567 503 Q N 2.883 122.824 119.800 0.236 0.000 2.296 503 Q HA 0.110 4.450 4.340 -0.000 0.000 0.254 503 Q C -0.941 175.129 176.000 0.116 0.000 0.936 503 Q CA -1.085 54.806 55.803 0.146 0.000 0.834 503 Q CB 1.976 30.766 28.738 0.087 0.000 1.340 503 Q HN 0.214 nan 8.270 nan 0.000 0.428 504 F N 2.917 122.833 119.950 -0.057 0.000 2.607 504 F HA 0.061 4.588 4.527 -0.000 0.000 0.374 504 F C 0.125 175.804 175.800 -0.201 0.000 1.104 504 F CA 1.115 59.050 58.000 -0.107 0.000 1.296 504 F CB 0.360 39.291 39.000 -0.115 0.000 1.085 504 F HN 0.538 nan 8.300 nan 0.000 0.584 505 D N 2.761 122.607 120.400 -0.923 0.000 2.752 505 D HA 0.605 5.245 4.640 -0.000 0.000 0.313 505 D C -1.606 173.734 176.300 -1.599 0.000 1.225 505 D CA -0.074 53.271 54.000 -1.091 0.000 0.976 505 D CB 2.275 42.557 40.800 -0.862 0.000 1.443 505 D HN 0.390 nan 8.370 nan 0.000 0.515 506 V N -2.452 116.565 119.914 -1.496 0.000 3.007 506 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 506 V C -1.406 174.103 176.094 -0.975 0.000 1.120 506 V CA -0.756 60.925 62.300 -1.033 0.000 0.980 506 V CB 2.709 34.276 31.823 -0.428 0.000 1.033 506 V HN 0.523 nan 8.190 nan 0.000 0.429 507 W N 1.914 123.231 121.300 0.029 0.000 3.259 507 W HA 0.779 5.439 4.660 0.000 0.000 0.331 507 W C -0.239 176.341 176.519 0.102 0.000 1.144 507 W CA 0.061 57.439 57.345 0.054 0.000 1.227 507 W CB 2.100 31.575 29.460 0.025 0.000 1.371 507 W HN 1.215 nan 8.180 nan 0.000 0.491 508 S N 0.411 116.279 115.700 0.280 0.000 2.710 508 S HA 0.105 4.575 4.470 -0.000 0.000 0.274 508 S C -0.131 174.555 174.600 0.144 0.000 1.029 508 S CA -0.728 57.597 58.200 0.207 0.000 0.864 508 S CB 1.033 64.332 63.200 0.164 0.000 1.103 508 S HN 0.355 nan 8.310 nan 0.000 0.460 509 N N 1.292 120.064 118.700 0.121 0.000 2.188 509 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 509 N C 0.959 176.525 175.510 0.094 0.000 1.018 509 N CA 1.666 54.770 53.050 0.091 0.000 0.858 509 N CB -0.646 37.883 38.487 0.070 0.000 0.989 509 N HN 0.664 nan 8.380 nan 0.000 0.426 510 D N 0.658 121.148 120.400 0.150 0.000 2.149 510 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 510 D C 1.952 178.396 176.300 0.240 0.000 0.990 510 D CA 0.780 54.948 54.000 0.280 0.000 0.839 510 D CB 0.004 40.955 40.800 0.251 0.000 0.948 510 D HN 0.089 nan 8.370 nan 0.000 0.460 511 V N 1.238 121.234 119.914 0.137 0.000 2.427 511 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 511 V C 2.550 178.613 176.094 -0.052 0.000 1.051 511 V CA 1.667 64.026 62.300 0.098 0.000 1.048 511 V CB -0.902 30.968 31.823 0.078 0.000 0.666 511 V HN 0.176 nan 8.190 nan 0.000 0.456 512 T N 0.849 115.362 114.554 -0.069 0.000 2.737 512 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 512 T C 1.934 176.468 174.700 -0.277 0.000 1.038 512 T CA 1.740 63.722 62.100 -0.197 0.000 1.144 512 T CB -0.352 68.437 68.868 -0.131 0.000 0.866 512 T HN 0.327 nan 8.240 nan 0.000 0.434 513 L N 1.819 122.941 121.223 -0.167 0.000 2.042 513 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 513 L C 2.595 179.358 176.870 -0.178 0.000 1.076 513 L CA 1.998 56.740 54.840 -0.163 0.000 0.749 513 L CB -1.216 40.683 42.059 -0.267 0.000 0.893 513 L HN 0.225 nan 8.230 nan 0.000 0.432 514 A N -0.381 122.372 122.820 -0.111 0.000 1.908 514 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 514 A C 2.302 179.634 177.584 -0.420 0.000 1.181 514 A CA 2.083 54.085 52.037 -0.059 0.000 0.627 514 A CB -1.154 17.949 19.000 0.173 0.000 0.818 514 A HN 0.760 nan 8.150 nan 0.000 0.445 515 N N -1.607 116.520 118.700 -0.955 0.000 2.058 515 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 515 N C 1.795 176.910 175.510 -0.658 0.000 1.037 515 N CA 1.275 53.495 53.050 -1.383 0.000 0.848 515 N CB -0.365 37.300 38.487 -1.371 0.000 1.021 515 N HN 0.619 nan 8.380 nan 0.000 0.422 516 H N -0.051 118.728 119.070 -0.485 0.000 2.422 516 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 516 H C 2.096 177.342 175.328 -0.137 0.000 1.098 516 H CA 1.066 56.929 56.048 -0.308 0.000 1.315 516 H CB 0.094 29.609 29.762 -0.412 0.000 1.382 516 H HN 0.375 nan 8.280 nan 0.000 0.523 517 M N 0.411 119.995 119.600 -0.027 0.000 2.077 517 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 517 M C 2.373 178.747 176.300 0.123 0.000 1.070 517 M CA 1.155 56.480 55.300 0.042 0.000 1.125 517 M CB -0.887 31.698 32.600 -0.026 0.000 1.339 517 M HN 0.309 nan 8.290 nan 0.000 0.409 518 E N 0.702 120.920 120.200 0.030 0.000 2.049 518 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 518 E C 1.853 178.484 176.600 0.052 0.000 1.007 518 E CA 1.954 58.399 56.400 0.075 0.000 0.809 518 E CB -0.151 29.595 29.700 0.078 0.000 0.749 518 E HN 0.383 nan 8.360 nan 0.000 0.450 519 A N 0.742 123.547 122.820 -0.026 0.000 1.917 519 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 519 A C 2.113 179.724 177.584 0.044 0.000 1.182 519 A CA 1.828 53.855 52.037 -0.017 0.000 0.633 519 A CB -0.859 18.087 19.000 -0.089 0.000 0.819 519 A HN 0.376 nan 8.150 nan 0.000 0.448 520 G N -0.689 108.169 108.800 0.096 0.000 4.084 520 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 520 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 520 G C 0.330 175.267 174.900 0.061 0.000 1.303 520 G CA 0.438 45.600 45.100 0.103 0.000 1.289 520 G HN 0.706 nan 8.290 nan 0.000 0.609 521 G N -0.087 108.717 108.800 0.007 0.000 2.938 521 G HA2 0.684 4.644 3.960 -0.000 0.000 0.258 521 G HA3 0.684 4.644 3.960 -0.000 0.000 0.258 521 G C -0.736 174.091 174.900 -0.121 0.000 1.356 521 G CA -0.850 44.170 45.100 -0.132 0.000 1.052 521 G HN 0.245 nan 8.290 nan 0.000 0.550 522 K N -0.484 119.854 120.400 -0.104 0.000 2.375 522 K HA 0.612 4.932 4.320 -0.000 0.000 0.249 522 K C -0.194 176.403 176.600 -0.004 0.000 0.942 522 K CA -0.640 55.614 56.287 -0.054 0.000 0.806 522 K CB 2.450 34.908 32.500 -0.071 0.000 1.227 522 K HN 0.652 nan 8.250 nan 0.000 0.430 523 A N 0.803 123.629 122.820 0.010 0.000 2.565 523 A HA 0.343 4.663 4.320 -0.000 0.000 0.237 523 A C 1.284 178.885 177.584 0.029 0.000 1.053 523 A CA 1.273 53.327 52.037 0.029 0.000 0.755 523 A CB -0.831 18.186 19.000 0.029 0.000 0.980 523 A HN 0.983 nan 8.150 nan 0.000 0.506 524 G N 1.665 110.489 108.800 0.040 0.000 2.322 524 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 524 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 524 G C 0.561 175.483 174.900 0.037 0.000 0.992 524 G CA 0.935 46.058 45.100 0.038 0.000 0.624 524 G HN 0.872 nan 8.290 nan 0.000 0.543 525 R N -0.364 120.157 120.500 0.035 0.000 2.643 525 R HA 0.686 5.026 4.340 -0.000 0.000 0.272 525 R C -0.351 175.984 176.300 0.059 0.000 0.995 525 R CA -1.102 55.023 56.100 0.043 0.000 1.032 525 R CB 0.750 31.069 30.300 0.031 0.000 1.126 525 R HN 0.161 nan 8.270 nan 0.000 0.505 526 I N 1.534 122.148 120.570 0.074 0.000 2.330 526 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 526 I C 0.651 176.868 176.117 0.166 0.000 1.025 526 I CA -0.113 61.242 61.300 0.091 0.000 1.197 526 I CB 0.330 38.353 38.000 0.039 0.000 1.358 526 I HN 0.265 nan 8.210 nan 0.000 0.467 527 H N 6.931 126.037 119.070 0.060 0.000 2.646 527 H HA 0.505 5.061 4.556 -0.000 0.000 0.325 527 H C -0.351 175.035 175.328 0.095 0.000 1.075 527 H CA -0.511 55.581 56.048 0.074 0.000 1.421 527 H CB 1.063 30.860 29.762 0.058 0.000 1.461 527 H HN 0.571 nan 8.280 nan 0.000 0.525 528 I N 1.678 122.283 120.570 0.058 0.000 3.264 528 I HA 0.407 4.577 4.170 -0.000 0.000 0.315 528 I C -0.671 175.475 176.117 0.048 0.000 1.154 528 I CA -0.695 60.636 61.300 0.052 0.000 0.962 528 I CB 1.698 39.761 38.000 0.106 0.000 1.265 528 I HN 0.451 nan 8.210 nan 0.000 0.463 529 T N 2.332 116.977 114.554 0.153 0.000 2.912 529 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 529 T C 0.990 175.913 174.700 0.371 0.000 0.989 529 T CA -0.384 61.842 62.100 0.209 0.000 0.995 529 T CB 1.173 70.226 68.868 0.309 0.000 1.077 529 T HN 0.723 nan 8.240 nan 0.000 0.531 530 K N 0.829 121.491 120.400 0.437 0.000 2.283 530 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 530 K C 1.939 178.639 176.600 0.166 0.000 1.048 530 K CA 1.236 57.783 56.287 0.434 0.000 0.948 530 K CB -1.021 31.722 32.500 0.404 0.000 0.742 530 K HN 0.479 nan 8.250 nan 0.000 0.458 531 A N 0.812 123.753 122.820 0.201 0.000 1.929 531 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 531 A C 2.193 179.880 177.584 0.172 0.000 1.176 531 A CA 1.807 53.938 52.037 0.156 0.000 0.628 531 A CB -1.077 18.085 19.000 0.270 0.000 0.816 531 A HN 0.369 nan 8.150 nan 0.000 0.444 532 T N -0.132 114.544 114.554 0.203 0.000 2.951 532 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 532 T C 1.689 176.435 174.700 0.077 0.000 1.073 532 T CA 1.294 63.498 62.100 0.173 0.000 1.134 532 T CB -0.181 68.761 68.868 0.124 0.000 0.884 532 T HN 0.282 nan 8.240 nan 0.000 0.479 533 L N 1.895 123.122 121.223 0.007 0.000 2.240 533 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 533 L C 2.234 179.035 176.870 -0.116 0.000 1.106 533 L CA 1.272 56.043 54.840 -0.114 0.000 0.793 533 L CB -0.549 41.325 42.059 -0.309 0.000 0.927 533 L HN 0.209 nan 8.230 nan 0.000 0.446 534 S N -2.379 113.245 115.700 -0.126 0.000 2.607 534 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 534 S C 1.126 175.564 174.600 -0.269 0.000 0.969 534 S CA 0.260 58.335 58.200 -0.208 0.000 0.927 534 S CB -0.544 62.496 63.200 -0.266 0.000 0.772 534 S HN 0.476 nan 8.310 nan 0.000 0.533 535 Y N -0.316 119.937 120.300 -0.079 0.000 2.453 535 Y HA 0.516 5.066 4.550 -0.000 0.000 0.247 535 Y C 1.186 176.993 175.900 -0.155 0.000 1.124 535 Y CA -0.645 57.386 58.100 -0.115 0.000 1.243 535 Y CB 0.339 38.696 38.460 -0.172 0.000 1.213 535 Y HN 0.247 nan 8.280 nan 0.000 0.523 536 L N 0.397 121.596 121.223 -0.041 0.000 2.567 536 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 536 L C 0.215 177.094 176.870 0.014 0.000 1.119 536 L CA 0.405 55.139 54.840 -0.177 0.000 0.871 536 L CB -0.491 41.465 42.059 -0.172 0.000 1.036 536 L HN 0.172 nan 8.230 nan 0.000 0.459 537 N N 0.297 119.018 118.700 0.035 0.000 2.725 537 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 537 N C 1.025 176.563 175.510 0.047 0.000 1.031 537 N CA 0.909 53.991 53.050 0.053 0.000 0.720 537 N CB -1.908 36.644 38.487 0.109 0.000 0.930 537 N HN 0.442 nan 8.380 nan 0.000 0.543 538 G N -0.148 108.661 108.800 0.014 0.000 2.356 538 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.296 538 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.296 538 G C 0.316 175.232 174.900 0.027 0.000 1.022 538 G CA 0.609 45.713 45.100 0.007 0.000 0.961 538 G HN 0.604 nan 8.290 nan 0.000 0.510 539 D N -1.447 119.003 120.400 0.082 0.000 2.369 539 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 539 D C -0.058 176.125 176.300 -0.196 0.000 1.077 539 D CA 0.443 54.456 54.000 0.023 0.000 0.842 539 D CB 0.448 41.370 40.800 0.203 0.000 0.947 539 D HN 0.491 nan 8.370 nan 0.000 0.509 540 Y N 0.534 120.819 120.300 -0.025 0.000 2.457 540 Y HA 0.262 4.812 4.550 -0.000 0.000 0.343 540 Y C -0.020 175.866 175.900 -0.024 0.000 0.994 540 Y CA -1.117 56.970 58.100 -0.021 0.000 1.031 540 Y CB 1.657 40.096 38.460 -0.036 0.000 1.246 540 Y HN -0.340 nan 8.280 nan 0.000 0.449 541 E N 2.435 122.693 120.200 0.097 0.000 2.257 541 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 541 E C -0.960 175.701 176.600 0.101 0.000 1.049 541 E CA -0.186 56.254 56.400 0.066 0.000 0.876 541 E CB 0.531 30.257 29.700 0.042 0.000 1.035 541 E HN 0.456 nan 8.360 nan 0.000 0.419 542 V N 0.976 120.935 119.914 0.077 0.000 3.126 542 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 542 V C -0.636 175.536 176.094 0.129 0.000 1.138 542 V CA -0.958 61.406 62.300 0.106 0.000 1.034 542 V CB 1.879 33.745 31.823 0.071 0.000 1.075 542 V HN 0.753 nan 8.190 nan 0.000 0.442 543 E N 0.514 120.827 120.200 0.189 0.000 2.429 543 E HA 0.674 5.024 4.350 -0.000 0.000 0.276 543 E C -3.262 173.487 176.600 0.248 0.000 0.953 543 E CA -2.466 54.044 56.400 0.183 0.000 0.787 543 E CB 2.043 31.813 29.700 0.117 0.000 1.307 543 E HN 0.454 nan 8.360 nan 0.000 0.458 544 P HA 0.061 nan 4.420 nan 0.000 0.262 544 P C 0.381 177.712 177.300 0.052 0.000 1.199 544 P CA 0.412 63.566 63.100 0.090 0.000 0.763 544 P CB 0.860 32.590 31.700 0.051 0.000 0.790 545 G N 2.126 110.943 108.800 0.028 0.000 2.494 545 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.216 545 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.216 545 G C 0.284 175.213 174.900 0.048 0.000 1.140 545 G CA 0.194 45.368 45.100 0.124 0.000 0.801 545 G HN 0.606 nan 8.290 nan 0.000 0.536 546 C N 0.383 119.680 119.300 -0.005 0.000 4.235 546 C HA -0.175 4.285 4.460 -0.000 0.000 0.301 546 C C 2.353 177.355 174.990 0.020 0.000 1.409 546 C CA -0.291 58.717 59.018 -0.017 0.000 2.024 546 C CB -2.260 25.469 27.740 -0.019 0.000 1.286 546 C HN 0.590 nan 8.230 nan 0.000 0.746 547 G N 0.731 109.593 108.800 0.103 0.000 2.470 547 G HA2 0.131 4.091 3.960 -0.000 0.000 0.220 547 G HA3 0.131 4.091 3.960 -0.000 0.000 0.220 547 G C 1.489 176.434 174.900 0.076 0.000 1.121 547 G CA 1.010 46.217 45.100 0.178 0.000 0.766 547 G HN 0.964 nan 8.290 nan 0.000 0.553 548 G N 1.221 110.034 108.800 0.021 0.000 2.462 548 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 548 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 548 G C 1.544 176.445 174.900 0.002 0.000 1.121 548 G CA 1.196 46.295 45.100 -0.001 0.000 0.758 548 G HN 0.693 nan 8.290 nan 0.000 0.559 549 E N -0.777 119.426 120.200 0.004 0.000 2.447 549 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 549 E C 2.245 178.849 176.600 0.008 0.000 1.028 549 E CA -0.182 56.218 56.400 0.001 0.000 0.876 549 E CB 0.022 29.719 29.700 -0.006 0.000 0.885 549 E HN 0.361 nan 8.360 nan 0.000 0.500 550 R N 0.258 120.769 120.500 0.018 0.000 2.167 550 R HA 0.159 4.499 4.340 -0.000 0.000 0.201 550 R C 0.316 176.643 176.300 0.045 0.000 1.024 550 R CA 0.279 56.391 56.100 0.020 0.000 1.053 550 R CB 0.458 30.758 30.300 -0.000 0.000 0.987 550 R HN 0.035 nan 8.270 nan 0.000 0.493 551 N N -0.432 118.310 118.700 0.070 0.000 2.314 551 N HA 0.147 4.887 4.740 -0.000 0.000 0.294 551 N C 0.018 175.579 175.510 0.085 0.000 1.029 551 N CA 0.186 53.296 53.050 0.101 0.000 0.845 551 N CB 2.103 40.684 38.487 0.157 0.000 1.321 551 N HN 0.083 nan 8.380 nan 0.000 0.481 552 A N 3.782 126.651 122.820 0.081 0.000 1.883 552 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 552 A C 1.756 179.355 177.584 0.025 0.000 1.186 552 A CA 1.323 53.385 52.037 0.041 0.000 0.624 552 A CB -1.104 17.921 19.000 0.042 0.000 0.822 552 A HN 0.842 nan 8.150 nan 0.000 0.444 553 Y N 0.649 120.879 120.300 -0.117 0.000 2.193 553 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 553 Y C 1.981 177.837 175.900 -0.074 0.000 1.166 553 Y CA 2.038 60.007 58.100 -0.218 0.000 1.181 553 Y CB -0.226 37.743 38.460 -0.818 0.000 0.976 553 Y HN 0.253 nan 8.280 nan 0.000 0.520 554 L N -0.347 120.939 121.223 0.105 0.000 2.056 554 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 554 L C 2.466 179.313 176.870 -0.038 0.000 1.078 554 L CA 1.589 56.457 54.840 0.046 0.000 0.749 554 L CB -0.624 41.480 42.059 0.074 0.000 0.901 554 L HN 0.081 nan 8.230 nan 0.000 0.433 555 K N 1.033 121.408 120.400 -0.041 0.000 1.991 555 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 555 K C 1.884 178.402 176.600 -0.137 0.000 1.049 555 K CA 1.733 57.978 56.287 -0.070 0.000 0.932 555 K CB -0.222 32.246 32.500 -0.052 0.000 0.717 555 K HN 0.277 nan 8.250 nan 0.000 0.441 556 E N -0.783 119.291 120.200 -0.210 0.000 2.086 556 E HA -0.242 4.107 4.350 -0.000 0.000 0.200 556 E C 1.489 177.798 176.600 -0.484 0.000 1.012 556 E CA 1.953 58.129 56.400 -0.373 0.000 0.812 556 E CB -0.341 29.045 29.700 -0.523 0.000 0.743 556 E HN 0.578 nan 8.360 nan 0.000 0.453 557 H N -0.401 118.480 119.070 -0.315 0.000 2.519 557 H HA 0.251 4.807 4.556 -0.000 0.000 0.289 557 H C -0.310 174.912 175.328 -0.176 0.000 1.040 557 H CA 0.011 55.894 56.048 -0.275 0.000 1.165 557 H CB 0.458 29.983 29.762 -0.395 0.000 1.462 557 H HN -0.096 nan 8.280 nan 0.000 0.555 558 S N 0.998 116.651 115.700 -0.078 0.000 3.292 558 S HA -0.188 4.282 4.470 -0.000 0.000 0.360 558 S C -0.002 174.570 174.600 -0.045 0.000 0.930 558 S CA 0.232 58.397 58.200 -0.059 0.000 1.317 558 S CB -1.580 61.589 63.200 -0.052 0.000 0.920 558 S HN 0.394 nan 8.310 nan 0.000 0.540 559 I N 1.639 122.176 120.570 -0.054 0.000 2.307 559 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 559 I C 0.706 176.758 176.117 -0.109 0.000 1.021 559 I CA -0.332 60.929 61.300 -0.065 0.000 1.224 559 I CB 0.955 38.913 38.000 -0.071 0.000 1.376 559 I HN 0.265 nan 8.210 nan 0.000 0.470 560 E N 5.200 125.331 120.200 -0.115 0.000 2.351 560 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 560 E C -0.086 176.227 176.600 -0.478 0.000 1.031 560 E CA 0.027 56.270 56.400 -0.262 0.000 0.911 560 E CB 0.634 30.254 29.700 -0.134 0.000 0.986 560 E HN 0.636 nan 8.360 nan 0.000 0.446 561 T N 0.262 114.420 114.554 -0.661 0.000 2.912 561 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 561 T C -0.568 173.615 174.700 -0.861 0.000 1.030 561 T CA -0.814 60.908 62.100 -0.629 0.000 1.020 561 T CB 0.788 69.446 68.868 -0.350 0.000 1.056 561 T HN 0.211 nan 8.240 nan 0.000 0.480 562 F N -0.268 119.721 119.950 0.064 0.000 2.629 562 F HA 0.730 5.257 4.527 -0.000 0.000 0.316 562 F C -0.803 175.131 175.800 0.224 0.000 1.081 562 F CA -1.525 56.555 58.000 0.133 0.000 0.954 562 F CB 1.770 40.812 39.000 0.070 0.000 1.337 562 F HN 0.454 nan 8.300 nan 0.000 0.474 563 L N 3.082 124.519 121.223 0.357 0.000 2.356 563 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 563 L C -0.694 176.283 176.870 0.179 0.000 0.996 563 L CA -0.908 54.078 54.840 0.244 0.000 0.822 563 L CB 1.560 43.709 42.059 0.149 0.000 1.256 563 L HN 0.362 nan 8.230 nan 0.000 0.413 564 I N 3.545 124.200 120.570 0.140 0.000 2.754 564 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 564 I C 0.447 176.634 176.117 0.117 0.000 1.166 564 I CA 0.205 61.578 61.300 0.122 0.000 1.417 564 I CB 0.315 38.361 38.000 0.077 0.000 1.382 564 I HN 0.488 nan 8.210 nan 0.000 0.588 565 L N 0.000 121.299 121.223 0.126 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.897 54.840 0.095 0.000 0.813 565 L CB 0.000 42.106 42.059 0.079 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502