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 2ckh_1_A DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQIPQQMN GSDCGMFACK YADCITKDRP DATA SEQUENCE INFTQQHMPY FRKRMVWEIL HRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.578 176.600 -0.036 0.000 1.382 419 E CA 0.000 56.296 56.400 -0.174 0.000 0.976 419 E CB 0.000 29.609 29.700 -0.151 0.000 0.812 420 F N 4.222 124.167 119.950 -0.008 0.000 2.471 420 F HA 0.425 4.952 4.527 -0.000 0.000 0.365 420 F C -1.521 174.277 175.800 -0.003 0.000 1.095 420 F CA -2.763 55.225 58.000 -0.019 0.000 1.174 420 F CB 0.080 38.954 39.000 -0.211 0.000 1.105 420 F HN -0.071 nan 8.300 nan 0.000 0.535 421 P HA -0.012 nan 4.420 nan 0.000 0.265 421 P C -0.197 177.169 177.300 0.110 0.000 1.193 421 P CA -0.111 63.083 63.100 0.158 0.000 0.765 421 P CB 0.679 32.467 31.700 0.146 0.000 0.823 422 E N 1.687 121.898 120.200 0.019 0.000 2.392 422 E HA 0.176 4.526 4.350 -0.000 0.000 0.259 422 E C -0.241 176.342 176.600 -0.029 0.000 1.108 422 E CA -0.338 56.046 56.400 -0.027 0.000 0.916 422 E CB 0.101 29.772 29.700 -0.047 0.000 0.989 422 E HN 0.345 nan 8.360 nan 0.000 0.432 423 I N 1.327 121.878 120.570 -0.032 0.000 2.318 423 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 423 I C 0.089 176.160 176.117 -0.076 0.000 1.127 423 I CA -0.763 60.512 61.300 -0.041 0.000 1.243 423 I CB -0.151 37.858 38.000 0.015 0.000 1.498 423 I HN 0.273 nan 8.210 nan 0.000 0.535 424 T N -0.237 114.246 114.554 -0.119 0.000 2.903 424 T HA 0.146 4.496 4.350 -0.000 0.000 0.314 424 T C 1.000 175.651 174.700 -0.081 0.000 1.078 424 T CA -0.319 61.719 62.100 -0.103 0.000 1.114 424 T CB 1.140 69.930 68.868 -0.130 0.000 0.987 424 T HN 0.611 nan 8.240 nan 0.000 0.548 425 E N 1.379 121.547 120.200 -0.053 0.000 2.065 425 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 425 E C 2.122 178.709 176.600 -0.022 0.000 1.016 425 E CA 2.048 58.430 56.400 -0.030 0.000 0.818 425 E CB -0.197 29.491 29.700 -0.020 0.000 0.749 425 E HN 0.839 nan 8.360 nan 0.000 0.453 426 E N 0.126 120.310 120.200 -0.026 0.000 2.169 426 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 426 E C 2.111 178.722 176.600 0.020 0.000 1.016 426 E CA 1.660 58.059 56.400 -0.001 0.000 0.817 426 E CB -0.194 29.501 29.700 -0.009 0.000 0.736 426 E HN 0.372 nan 8.360 nan 0.000 0.462 427 M N 0.237 119.814 119.600 -0.039 0.000 2.102 427 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 427 M C 2.223 178.542 176.300 0.032 0.000 1.083 427 M CA 1.073 56.362 55.300 -0.017 0.000 1.141 427 M CB -0.422 32.052 32.600 -0.211 0.000 1.318 427 M HN -0.033 nan 8.290 nan 0.000 0.421 428 E N 1.229 121.428 120.200 -0.002 0.000 2.136 428 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 428 E C 1.916 178.533 176.600 0.029 0.000 1.019 428 E CA 1.571 57.980 56.400 0.015 0.000 0.819 428 E CB -0.388 29.316 29.700 0.007 0.000 0.739 428 E HN 0.510 nan 8.360 nan 0.000 0.458 429 K N 0.303 120.720 120.400 0.029 0.000 2.103 429 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 429 K C 2.175 178.797 176.600 0.037 0.000 1.052 429 K CA 0.736 57.042 56.287 0.032 0.000 0.945 429 K CB -0.026 32.491 32.500 0.029 0.000 0.722 429 K HN 0.135 nan 8.250 nan 0.000 0.443 430 E N 0.903 121.137 120.200 0.056 0.000 2.158 430 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 430 E C 1.867 178.469 176.600 0.003 0.000 0.982 430 E CA 0.377 56.809 56.400 0.054 0.000 0.823 430 E CB 0.148 29.924 29.700 0.127 0.000 0.766 430 E HN 0.196 nan 8.360 nan 0.000 0.468 431 I N 1.034 121.603 120.570 -0.001 0.000 2.072 431 I HA -0.277 3.893 4.170 -0.000 0.000 0.235 431 I C 2.662 178.711 176.117 -0.113 0.000 1.058 431 I CA 1.226 62.459 61.300 -0.113 0.000 1.320 431 I CB -0.400 37.562 38.000 -0.062 0.000 1.047 431 I HN -0.004 nan 8.210 nan 0.000 0.397 432 K N 1.068 121.481 120.400 0.021 0.000 2.189 432 K HA -0.306 4.014 4.320 -0.000 0.000 0.207 432 K C 1.823 178.469 176.600 0.078 0.000 1.046 432 K CA 2.267 58.616 56.287 0.103 0.000 0.928 432 K CB -0.261 32.291 32.500 0.087 0.000 0.720 432 K HN 0.284 nan 8.250 nan 0.000 0.458 433 N N -0.213 118.500 118.700 0.023 0.000 2.084 433 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 433 N C 1.556 177.067 175.510 0.002 0.000 1.030 433 N CA 1.864 54.923 53.050 0.016 0.000 0.849 433 N CB 0.041 38.531 38.487 0.004 0.000 1.012 433 N HN 0.120 nan 8.380 nan 0.000 0.423 434 V N -2.401 117.470 119.914 -0.072 0.000 3.141 434 V HA 0.062 4.182 4.120 -0.000 0.000 0.265 434 V C 1.404 177.476 176.094 -0.037 0.000 1.126 434 V CA 1.014 63.251 62.300 -0.104 0.000 1.141 434 V CB -0.970 30.732 31.823 -0.201 0.000 0.743 434 V HN 0.115 nan 8.190 nan 0.000 0.492 435 F N 0.773 120.724 119.950 0.001 0.000 2.473 435 F HA 0.359 4.886 4.527 -0.000 0.000 0.294 435 F C 1.633 177.443 175.800 0.015 0.000 1.103 435 F CA -0.467 57.534 58.000 0.002 0.000 1.442 435 F CB -0.303 38.686 39.000 -0.018 0.000 1.097 435 F HN 0.088 nan 8.300 nan 0.000 0.547 436 R N 1.764 122.386 120.500 0.203 0.000 2.585 436 R HA -0.100 4.240 4.340 -0.000 0.000 0.275 436 R C 0.093 176.451 176.300 0.098 0.000 1.018 436 R CA -0.098 56.076 56.100 0.124 0.000 1.072 436 R CB 0.021 30.372 30.300 0.085 0.000 0.953 436 R HN 0.013 nan 8.270 nan 0.000 0.419 437 N N 2.013 120.760 118.700 0.078 0.000 2.394 437 N HA -0.011 4.729 4.740 -0.000 0.000 0.282 437 N C -0.493 175.044 175.510 0.044 0.000 1.351 437 N CA 0.760 53.846 53.050 0.059 0.000 0.936 437 N CB 0.475 38.989 38.487 0.045 0.000 1.274 437 N HN 0.645 nan 8.380 nan 0.000 0.489 438 G N 2.049 110.874 108.800 0.042 0.000 3.247 438 G HA2 0.138 4.098 3.960 -0.000 0.000 0.226 438 G HA3 0.138 4.098 3.960 -0.000 0.000 0.226 438 G C -0.748 174.165 174.900 0.022 0.000 1.220 438 G CA -0.652 44.465 45.100 0.028 0.000 0.875 438 G HN 0.568 nan 8.290 nan 0.000 0.606 439 N N 1.053 119.761 118.700 0.013 0.000 2.416 439 N HA 0.032 4.772 4.740 -0.000 0.000 0.271 439 N C 1.253 176.770 175.510 0.011 0.000 1.245 439 N CA -0.098 52.957 53.050 0.009 0.000 0.940 439 N CB 1.174 39.662 38.487 0.002 0.000 1.175 439 N HN 0.307 nan 8.380 nan 0.000 0.483 440 Q N 1.706 121.515 119.800 0.016 0.000 2.291 440 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 440 Q C 0.009 176.017 176.000 0.014 0.000 0.970 440 Q CA 1.038 56.854 55.803 0.021 0.000 0.876 440 Q CB 0.249 29.003 28.738 0.026 0.000 0.935 440 Q HN 0.588 nan 8.270 nan 0.000 0.455 441 D N 0.666 121.070 120.400 0.007 0.000 2.340 441 D HA 0.028 4.668 4.640 -0.000 0.000 0.217 441 D C -0.043 176.253 176.300 -0.007 0.000 1.081 441 D CA 0.008 54.009 54.000 0.002 0.000 0.842 441 D CB 0.126 40.928 40.800 0.003 0.000 0.934 441 D HN 0.281 nan 8.370 nan 0.000 0.511 442 E N 0.321 120.514 120.200 -0.011 0.000 2.414 442 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 442 E C 1.293 177.872 176.600 -0.034 0.000 1.000 442 E CA -0.285 56.102 56.400 -0.022 0.000 0.914 442 E CB 1.173 30.858 29.700 -0.024 0.000 0.948 442 E HN -0.153 nan 8.360 nan 0.000 0.444 443 V N 5.191 125.081 119.914 -0.040 0.000 2.427 443 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 443 V C 2.066 178.116 176.094 -0.074 0.000 1.051 443 V CA 1.423 63.694 62.300 -0.048 0.000 1.048 443 V CB -1.013 30.785 31.823 -0.043 0.000 0.666 443 V HN 0.937 nan 8.190 nan 0.000 0.456 444 L N -1.353 119.818 121.223 -0.087 0.000 3.415 444 L HA -0.350 3.990 4.340 -0.000 0.000 0.185 444 L C 0.840 177.616 176.870 -0.158 0.000 4.448 444 L CA 1.901 56.667 54.840 -0.123 0.000 0.483 444 L CB -1.398 40.583 42.059 -0.131 0.000 3.552 444 L HN 0.548 nan 8.230 nan 0.000 0.712 445 S N -1.604 113.996 115.700 -0.166 0.000 2.546 445 S HA 0.507 4.977 4.470 -0.000 0.000 0.272 445 S C -0.495 174.036 174.600 -0.115 0.000 1.140 445 S CA -0.225 57.866 58.200 -0.182 0.000 0.920 445 S CB 2.329 65.359 63.200 -0.284 0.000 1.083 445 S HN 0.333 nan 8.310 nan 0.000 0.476 446 E N 3.847 124.014 120.200 -0.055 0.000 3.055 446 E HA 0.872 5.222 4.350 -0.000 0.000 0.224 446 E C -0.039 176.602 176.600 0.068 0.000 0.662 446 E CA 0.460 56.865 56.400 0.007 0.000 1.557 446 E CB 0.348 30.030 29.700 -0.030 0.000 1.888 446 E HN 1.604 nan 8.360 nan 0.000 0.399 447 A N -1.218 121.587 122.820 -0.025 0.000 2.476 447 A HA -0.100 4.220 4.320 -0.000 0.000 0.685 447 A C 0.346 177.868 177.584 -0.103 0.000 0.352 447 A CA 1.087 53.028 52.037 -0.160 0.000 0.377 447 A CB -1.651 17.120 19.000 -0.381 0.000 3.923 447 A HN 1.315 nan 8.150 nan 0.000 0.549 448 F N -0.822 119.101 119.950 -0.044 0.000 2.482 448 F HA -0.245 4.282 4.527 -0.000 0.000 0.321 448 F C 1.431 177.221 175.800 -0.016 0.000 0.626 448 F CA 0.710 58.661 58.000 -0.082 0.000 1.642 448 F CB -0.874 38.008 39.000 -0.197 0.000 2.098 448 F HN 1.057 nan 8.300 nan 0.000 0.295 449 R N -1.630 118.965 120.500 0.158 0.000 3.946 449 R HA -0.202 4.138 4.340 -0.000 0.000 0.329 449 R C -0.467 175.915 176.300 0.137 0.000 1.209 449 R CA 1.004 57.167 56.100 0.105 0.000 0.909 449 R CB -1.922 28.417 30.300 0.065 0.000 1.355 449 R HN 0.267 nan 8.270 nan 0.000 0.539 450 L N 0.288 121.650 121.223 0.230 0.000 2.344 450 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 450 L C 0.586 177.572 176.870 0.194 0.000 1.035 450 L CA 0.116 55.114 54.840 0.264 0.000 0.807 450 L CB 1.861 44.207 42.059 0.478 0.000 1.237 450 L HN -0.023 nan 8.230 nan 0.000 0.442 451 T N 2.643 117.263 114.554 0.111 0.000 2.881 451 T HA 0.623 4.973 4.350 -0.000 0.000 0.291 451 T C -0.663 174.018 174.700 -0.032 0.000 0.990 451 T CA -0.190 61.926 62.100 0.026 0.000 0.976 451 T CB 1.109 69.990 68.868 0.021 0.000 0.970 451 T HN 0.099 nan 8.240 nan 0.000 0.438 452 I N 3.884 124.381 120.570 -0.122 0.000 2.382 452 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 452 I C 0.906 176.944 176.117 -0.131 0.000 1.007 452 I CA -0.308 60.883 61.300 -0.182 0.000 1.142 452 I CB 1.461 39.215 38.000 -0.409 0.000 1.289 452 I HN 0.776 nan 8.210 nan 0.000 0.453 453 T N 1.788 116.298 114.554 -0.074 0.000 2.936 453 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 453 T C 1.227 175.904 174.700 -0.038 0.000 1.003 453 T CA -0.739 61.332 62.100 -0.049 0.000 1.005 453 T CB 1.355 70.213 68.868 -0.017 0.000 1.097 453 T HN 0.572 nan 8.240 nan 0.000 0.532 454 R N 0.825 121.311 120.500 -0.024 0.000 2.139 454 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 454 R C 2.332 178.658 176.300 0.042 0.000 1.145 454 R CA 1.955 58.057 56.100 0.002 0.000 0.976 454 R CB -0.315 29.991 30.300 0.010 0.000 0.866 454 R HN 0.842 nan 8.270 nan 0.000 0.449 455 K N -0.220 120.202 120.400 0.036 0.000 2.057 455 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 455 K C 1.079 177.720 176.600 0.069 0.000 1.050 455 K CA 1.822 58.142 56.287 0.056 0.000 0.935 455 K CB -0.165 32.362 32.500 0.045 0.000 0.715 455 K HN 0.133 nan 8.250 nan 0.000 0.439 456 D N 1.368 121.795 120.400 0.045 0.000 2.097 456 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 456 D C 2.163 178.497 176.300 0.057 0.000 0.984 456 D CA 0.899 54.927 54.000 0.046 0.000 0.826 456 D CB -0.082 40.721 40.800 0.005 0.000 0.973 456 D HN 0.174 nan 8.370 nan 0.000 0.460 457 I N 1.205 121.793 120.570 0.030 0.000 2.194 457 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 457 I C 2.406 178.666 176.117 0.238 0.000 1.093 457 I CA 1.076 62.405 61.300 0.048 0.000 1.355 457 I CB -1.095 36.873 38.000 -0.055 0.000 1.046 457 I HN 0.008 nan 8.210 nan 0.000 0.413 458 Q N 0.799 120.743 119.800 0.239 0.000 2.248 458 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 458 Q C 2.104 178.233 176.000 0.215 0.000 0.984 458 Q CA 2.238 58.215 55.803 0.289 0.000 0.875 458 Q CB -0.545 28.295 28.738 0.169 0.000 0.910 458 Q HN 0.683 nan 8.270 nan 0.000 0.433 459 T N -2.933 111.733 114.554 0.188 0.000 3.098 459 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 459 T C 1.327 176.126 174.700 0.164 0.000 1.145 459 T CA 0.789 62.991 62.100 0.171 0.000 1.092 459 T CB -0.138 68.834 68.868 0.174 0.000 0.908 459 T HN 0.313 nan 8.240 nan 0.000 0.526 460 L N -0.056 121.298 121.223 0.218 0.000 2.585 460 L HA 0.352 4.692 4.340 -0.000 0.000 0.226 460 L C 1.085 178.029 176.870 0.123 0.000 1.113 460 L CA -0.456 54.511 54.840 0.212 0.000 0.876 460 L CB -0.396 41.824 42.059 0.269 0.000 1.072 460 L HN 0.152 nan 8.230 nan 0.000 0.468 461 N N 0.019 118.610 118.700 -0.181 0.000 2.482 461 N HA 0.018 4.757 4.740 -0.000 0.000 0.260 461 N C 0.699 176.032 175.510 -0.295 0.000 1.236 461 N CA 0.338 52.911 53.050 -0.794 0.000 0.938 461 N CB 0.366 38.141 38.487 -1.188 0.000 1.128 461 N HN 0.167 nan 8.380 nan 0.000 0.448 462 H N 0.642 119.564 119.070 -0.248 0.000 1.452 462 H HA -0.287 4.268 4.556 -0.000 0.000 0.090 462 H C -0.002 175.313 175.328 -0.021 0.000 0.726 462 H CA 2.420 58.405 56.048 -0.105 0.000 1.901 462 H CB -0.684 29.020 29.762 -0.098 0.000 2.257 462 H HN 0.460 nan 8.280 nan 0.000 0.961 463 L N 0.951 122.285 121.223 0.186 0.000 3.186 463 L HA 0.287 4.627 4.340 -0.000 0.000 0.317 463 L C -0.551 176.465 176.870 0.243 0.000 1.296 463 L CA -0.477 54.466 54.840 0.171 0.000 0.870 463 L CB 0.358 42.513 42.059 0.160 0.000 1.302 463 L HN 0.289 nan 8.230 nan 0.000 0.590 464 N N -0.140 118.691 118.700 0.218 0.000 2.503 464 N HA 0.152 4.891 4.740 -0.000 0.000 0.267 464 N C -0.702 175.070 175.510 0.436 0.000 1.214 464 N CA -0.019 53.203 53.050 0.287 0.000 0.959 464 N CB 0.578 39.170 38.487 0.177 0.000 1.142 464 N HN 0.015 nan 8.380 nan 0.000 0.455 465 W N 1.563 122.937 121.300 0.124 0.000 2.311 465 W HA 0.296 4.956 4.660 -0.000 0.000 0.310 465 W C 0.103 176.756 176.519 0.225 0.000 1.274 465 W CA -0.503 56.955 57.345 0.188 0.000 1.215 465 W CB -0.086 29.480 29.460 0.177 0.000 1.227 465 W HN 0.140 nan 8.180 nan 0.000 0.523 466 L N 6.127 127.602 121.223 0.420 0.000 2.418 466 L HA 0.061 4.401 4.340 -0.000 0.000 0.274 466 L C 1.034 178.165 176.870 0.435 0.000 1.135 466 L CA -0.246 54.761 54.840 0.278 0.000 0.870 466 L CB -0.244 41.820 42.059 0.008 0.000 1.154 466 L HN 0.487 nan 8.230 nan 0.000 0.462 467 N N 3.764 122.656 118.700 0.321 0.000 2.467 467 N HA -0.054 4.686 4.740 -0.000 0.000 0.262 467 N C 0.708 176.397 175.510 0.298 0.000 1.234 467 N CA -0.234 53.030 53.050 0.358 0.000 0.952 467 N CB 1.294 39.926 38.487 0.242 0.000 1.158 467 N HN 0.697 nan 8.380 nan 0.000 0.463 468 D N 1.026 121.646 120.400 0.367 0.000 2.133 468 D HA -0.315 4.325 4.640 -0.000 0.000 0.192 468 D C 1.089 177.447 176.300 0.095 0.000 1.001 468 D CA 1.760 55.903 54.000 0.238 0.000 0.844 468 D CB -0.372 40.529 40.800 0.169 0.000 0.944 468 D HN 0.725 nan 8.370 nan 0.000 0.447 469 E N 0.473 120.759 120.200 0.143 0.000 2.114 469 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 469 E C 2.277 178.940 176.600 0.105 0.000 1.008 469 E CA 1.249 57.727 56.400 0.131 0.000 0.810 469 E CB -0.174 29.595 29.700 0.114 0.000 0.739 469 E HN 0.354 nan 8.360 nan 0.000 0.456 470 I N 0.180 120.783 120.570 0.055 0.000 2.127 470 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 470 I C 2.291 178.439 176.117 0.051 0.000 1.075 470 I CA 1.098 62.422 61.300 0.039 0.000 1.334 470 I CB -1.167 36.826 38.000 -0.013 0.000 1.040 470 I HN 0.178 nan 8.210 nan 0.000 0.405 471 I N 1.360 121.869 120.570 -0.102 0.000 2.113 471 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 471 I C 2.379 178.471 176.117 -0.042 0.000 1.070 471 I CA 1.382 62.572 61.300 -0.183 0.000 1.332 471 I CB -0.783 36.911 38.000 -0.509 0.000 1.044 471 I HN 0.245 nan 8.210 nan 0.000 0.402 472 N N 0.115 118.798 118.700 -0.028 0.000 2.060 472 N HA -0.282 4.458 4.740 -0.000 0.000 0.195 472 N C 2.015 177.512 175.510 -0.021 0.000 1.028 472 N CA 1.737 54.780 53.050 -0.012 0.000 0.861 472 N CB -0.695 37.822 38.487 0.048 0.000 1.029 472 N HN 0.284 nan 8.380 nan 0.000 0.428 473 F N 0.657 120.579 119.950 -0.046 0.000 2.095 473 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 473 F C 2.435 178.202 175.800 -0.056 0.000 1.104 473 F CA 1.283 59.277 58.000 -0.010 0.000 1.232 473 F CB -0.519 38.539 39.000 0.097 0.000 0.987 473 F HN 0.031 nan 8.300 nan 0.000 0.475 474 Y N -0.151 120.180 120.300 0.052 0.000 2.181 474 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 474 Y C 2.247 178.043 175.900 -0.174 0.000 1.146 474 Y CA 1.605 59.675 58.100 -0.049 0.000 1.164 474 Y CB -0.214 38.201 38.460 -0.075 0.000 0.982 474 Y HN -0.047 nan 8.280 nan 0.000 0.515 475 M N 0.158 119.730 119.600 -0.046 0.000 2.549 475 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 475 M C 1.176 177.258 176.300 -0.364 0.000 1.076 475 M CA 0.974 56.178 55.300 -0.159 0.000 1.090 475 M CB -0.941 31.587 32.600 -0.119 0.000 1.418 475 M HN 0.385 nan 8.290 nan 0.000 0.486 476 N N 0.196 118.541 118.700 -0.592 0.000 2.305 476 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 476 N C 1.724 176.807 175.510 -0.712 0.000 1.019 476 N CA 0.950 53.418 53.050 -0.970 0.000 0.869 476 N CB -0.065 37.140 38.487 -2.136 0.000 1.000 476 N HN 0.379 nan 8.380 nan 0.000 0.431 477 M N 0.712 119.987 119.600 -0.540 0.000 2.159 477 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 477 M C 2.044 178.171 176.300 -0.288 0.000 1.063 477 M CA 0.993 56.131 55.300 -0.269 0.000 1.110 477 M CB -0.166 32.266 32.600 -0.280 0.000 1.374 477 M HN 0.078 nan 8.290 nan 0.000 0.411 478 L N 0.121 121.130 121.223 -0.356 0.000 2.042 478 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 478 L C 2.622 179.395 176.870 -0.163 0.000 1.076 478 L CA 1.821 56.515 54.840 -0.244 0.000 0.749 478 L CB -0.585 41.373 42.059 -0.168 0.000 0.893 478 L HN 0.487 nan 8.230 nan 0.000 0.432 479 M N -0.404 119.079 119.600 -0.196 0.000 2.098 479 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 479 M C 2.124 178.356 176.300 -0.112 0.000 1.072 479 M CA 1.785 56.989 55.300 -0.160 0.000 1.133 479 M CB -0.318 32.139 32.600 -0.240 0.000 1.344 479 M HN 0.097 nan 8.290 nan 0.000 0.414 480 E N 0.484 120.612 120.200 -0.119 0.000 2.070 480 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 480 E C 2.234 178.816 176.600 -0.030 0.000 1.004 480 E CA 1.818 58.197 56.400 -0.034 0.000 0.805 480 E CB -0.217 29.515 29.700 0.054 0.000 0.744 480 E HN 0.587 nan 8.360 nan 0.000 0.451 481 R N 0.737 121.208 120.500 -0.049 0.000 2.094 481 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 481 R C 1.376 177.663 176.300 -0.022 0.000 1.137 481 R CA 1.564 57.642 56.100 -0.036 0.000 0.943 481 R CB -0.499 29.769 30.300 -0.055 0.000 0.850 481 R HN 0.135 nan 8.270 nan 0.000 0.433 482 S N 0.131 115.815 115.700 -0.027 0.000 3.806 482 S HA 0.006 4.476 4.470 -0.000 0.000 0.218 482 S C 0.395 174.995 174.600 -0.000 0.000 1.146 482 S CA 0.637 58.833 58.200 -0.007 0.000 1.030 482 S CB 0.399 63.596 63.200 -0.005 0.000 1.617 482 S HN 0.510 nan 8.310 nan 0.000 0.487 483 K N 1.776 122.178 120.400 0.003 0.000 2.226 483 K HA 0.052 4.371 4.320 -0.000 0.000 0.140 483 K C -0.311 176.293 176.600 0.007 0.000 2.039 483 K CA 0.396 56.687 56.287 0.005 0.000 1.172 483 K CB -0.059 32.441 32.500 0.001 0.000 2.136 483 K HN 0.653 nan 8.250 nan 0.000 0.492 484 E N 2.108 122.312 120.200 0.006 0.000 2.349 484 E HA 0.238 4.588 4.350 -0.000 0.000 0.265 484 E C -0.919 175.689 176.600 0.013 0.000 1.064 484 E CA -0.808 55.597 56.400 0.009 0.000 0.886 484 E CB 0.867 30.571 29.700 0.007 0.000 1.036 484 E HN 0.039 nan 8.360 nan 0.000 0.413 485 K N 1.092 121.500 120.400 0.013 0.000 2.436 485 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 485 K C 0.687 177.298 176.600 0.018 0.000 0.999 485 K CA 0.483 56.779 56.287 0.015 0.000 0.980 485 K CB 0.223 32.731 32.500 0.014 0.000 0.919 485 K HN 0.923 nan 8.250 nan 0.000 0.484 486 G N 1.894 110.707 108.800 0.021 0.000 2.182 486 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 486 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 486 G C -0.331 174.585 174.900 0.027 0.000 1.042 486 G CA -0.345 44.769 45.100 0.023 0.000 0.775 486 G HN 0.463 nan 8.290 nan 0.000 0.501 487 L N 0.287 121.527 121.223 0.029 0.000 2.493 487 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 487 L C -2.159 174.734 176.870 0.038 0.000 0.954 487 L CA -2.112 52.747 54.840 0.032 0.000 0.844 487 L CB 2.952 45.026 42.059 0.024 0.000 1.302 487 L HN -0.053 nan 8.230 nan 0.000 0.405 488 P HA 0.045 nan 4.420 nan 0.000 0.266 488 P C -0.245 177.093 177.300 0.062 0.000 1.215 488 P CA -0.112 63.027 63.100 0.065 0.000 0.763 488 P CB 0.842 32.591 31.700 0.081 0.000 0.806 489 S N 2.552 118.290 115.700 0.064 0.000 2.568 489 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 489 S C 0.137 174.781 174.600 0.075 0.000 1.338 489 S CA -0.493 57.740 58.200 0.055 0.000 1.045 489 S CB 0.377 63.606 63.200 0.049 0.000 0.873 489 S HN 0.298 nan 8.310 nan 0.000 0.516 490 V N 2.718 122.663 119.914 0.052 0.000 2.760 490 V HA 0.395 4.515 4.120 -0.000 0.000 0.309 490 V C -0.830 175.287 176.094 0.039 0.000 1.077 490 V CA -0.816 61.519 62.300 0.057 0.000 0.910 490 V CB 1.745 33.579 31.823 0.018 0.000 1.008 490 V HN 1.070 nan 8.190 nan 0.000 0.424 491 H N 2.918 121.948 119.070 -0.067 0.000 2.459 491 H HA 0.802 5.358 4.556 -0.000 0.000 0.332 491 H C -0.180 174.998 175.328 -0.249 0.000 1.094 491 H CA 0.166 56.100 56.048 -0.190 0.000 1.224 491 H CB 1.627 31.231 29.762 -0.264 0.000 1.449 491 H HN 0.942 nan 8.280 nan 0.000 0.484 492 A N 5.420 127.735 122.820 -0.842 0.000 2.318 492 A HA 0.471 4.791 4.320 -0.000 0.000 0.324 492 A C -1.072 176.006 177.584 -0.844 0.000 1.170 492 A CA -0.632 51.039 52.037 -0.609 0.000 0.810 492 A CB 0.089 18.889 19.000 -0.333 0.000 1.198 492 A HN 0.617 nan 8.150 nan 0.000 0.484 493 F N 1.671 121.380 119.950 -0.403 0.000 2.410 493 F HA 0.251 4.778 4.527 -0.000 0.000 0.334 493 F C 1.326 177.067 175.800 -0.100 0.000 1.134 493 F CA -0.032 57.800 58.000 -0.281 0.000 1.227 493 F CB 0.822 39.526 39.000 -0.493 0.000 1.194 493 F HN 0.800 nan 8.300 nan 0.000 0.571 494 N N -1.033 117.803 118.700 0.227 0.000 2.263 494 N HA 0.036 4.776 4.740 -0.000 0.000 0.239 494 N C 0.895 176.572 175.510 0.278 0.000 1.317 494 N CA 0.279 53.453 53.050 0.206 0.000 0.909 494 N CB -0.256 38.381 38.487 0.249 0.000 1.171 494 N HN 0.701 nan 8.380 nan 0.000 0.492 495 T N -3.273 111.332 114.554 0.086 0.000 2.777 495 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 495 T C 1.451 176.212 174.700 0.103 0.000 1.040 495 T CA 0.918 63.034 62.100 0.028 0.000 1.141 495 T CB -0.901 67.865 68.868 -0.169 0.000 0.868 495 T HN 0.431 nan 8.240 nan 0.000 0.444 496 F N 0.862 121.042 119.950 0.384 0.000 2.333 496 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 496 F C 1.996 178.044 175.800 0.412 0.000 1.083 496 F CA 0.101 58.321 58.000 0.368 0.000 1.395 496 F CB -0.976 38.232 39.000 0.347 0.000 1.056 496 F HN 0.097 nan 8.300 nan 0.000 0.529 497 F N 1.008 121.291 119.950 0.555 0.000 2.024 497 F HA -0.369 4.158 4.527 -0.000 0.000 0.296 497 F C 2.420 178.193 175.800 -0.045 0.000 1.137 497 F CA 1.725 59.854 58.000 0.215 0.000 1.200 497 F CB -1.135 38.004 39.000 0.232 0.000 0.954 497 F HN 0.033 nan 8.300 nan 0.000 0.497 498 F N 1.574 121.415 119.950 -0.182 0.000 2.043 498 F HA -0.310 4.216 4.527 -0.000 0.000 0.297 498 F C 2.722 178.322 175.800 -0.333 0.000 1.118 498 F CA 3.214 60.984 58.000 -0.383 0.000 1.202 498 F CB -1.145 37.824 39.000 -0.053 0.000 0.965 498 F HN 0.203 nan 8.300 nan 0.000 0.482 499 T N -2.016 112.515 114.554 -0.038 0.000 2.904 499 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 499 T C 1.825 176.388 174.700 -0.229 0.000 1.059 499 T CA 1.270 63.307 62.100 -0.105 0.000 1.137 499 T CB -0.408 68.569 68.868 0.182 0.000 0.879 499 T HN 0.135 nan 8.240 nan 0.000 0.467 500 K N 0.996 121.276 120.400 -0.201 0.000 2.209 500 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 500 K C 1.944 178.284 176.600 -0.432 0.000 1.048 500 K CA 0.668 56.806 56.287 -0.248 0.000 0.940 500 K CB -0.796 31.586 32.500 -0.198 0.000 0.729 500 K HN 0.372 nan 8.250 nan 0.000 0.451 501 L N 0.848 121.672 121.223 -0.664 0.000 2.023 501 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 501 L C 2.182 178.737 176.870 -0.525 0.000 1.073 501 L CA 1.780 56.218 54.840 -0.671 0.000 0.745 501 L CB -0.675 40.804 42.059 -0.966 0.000 0.900 501 L HN 0.086 nan 8.230 nan 0.000 0.435 502 K N -0.789 119.205 120.400 -0.676 0.000 2.074 502 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 502 K C 1.920 178.348 176.600 -0.286 0.000 1.048 502 K CA 2.196 58.169 56.287 -0.522 0.000 0.926 502 K CB -0.278 31.829 32.500 -0.655 0.000 0.713 502 K HN 0.692 nan 8.250 nan 0.000 0.444 503 T N -2.455 111.954 114.554 -0.242 0.000 2.901 503 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 503 T C 2.002 176.625 174.700 -0.129 0.000 1.035 503 T CA 0.755 62.770 62.100 -0.141 0.000 1.142 503 T CB -0.069 68.746 68.868 -0.087 0.000 0.869 503 T HN 0.162 nan 8.240 nan 0.000 0.442 504 A N 1.057 123.781 122.820 -0.159 0.000 2.115 504 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 504 A C 1.495 179.003 177.584 -0.128 0.000 1.169 504 A CA 0.676 52.636 52.037 -0.128 0.000 0.787 504 A CB -0.740 18.183 19.000 -0.128 0.000 0.858 504 A HN 1.414 nan 8.150 nan 0.000 0.474 505 G N -1.947 106.754 108.800 -0.165 0.000 2.610 505 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.304 505 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.304 505 G C 0.288 175.127 174.900 -0.101 0.000 1.309 505 G CA 0.174 45.208 45.100 -0.110 0.000 0.906 505 G HN 0.824 nan 8.290 nan 0.000 0.521 506 Y N 0.511 120.739 120.300 -0.120 0.000 2.153 506 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 506 Y C 3.191 179.046 175.900 -0.075 0.000 1.127 506 Y CA 2.715 60.768 58.100 -0.078 0.000 1.131 506 Y CB -0.299 38.146 38.460 -0.026 0.000 0.995 506 Y HN 0.479 nan 8.280 nan 0.000 0.505 507 Q N 0.768 120.593 119.800 0.043 0.000 2.182 507 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 507 Q C 2.447 178.345 176.000 -0.169 0.000 1.000 507 Q CA 1.855 57.641 55.803 -0.028 0.000 0.889 507 Q CB -1.342 27.415 28.738 0.032 0.000 0.932 507 Q HN 0.669 nan 8.270 nan 0.000 0.415 508 A N 0.377 123.080 122.820 -0.194 0.000 1.908 508 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 508 A C 2.010 179.382 177.584 -0.354 0.000 1.181 508 A CA 2.074 53.985 52.037 -0.211 0.000 0.627 508 A CB -0.416 18.455 19.000 -0.214 0.000 0.818 508 A HN 0.333 nan 8.150 nan 0.000 0.445 509 V N -3.533 116.028 119.914 -0.589 0.000 3.271 509 V HA 0.253 4.373 4.120 -0.000 0.000 0.327 509 V C 1.349 177.141 176.094 -0.502 0.000 1.389 509 V CA 0.545 62.316 62.300 -0.881 0.000 1.156 509 V CB -0.616 30.570 31.823 -1.062 0.000 1.103 509 V HN 0.453 nan 8.190 nan 0.000 0.453 510 K N 1.096 121.205 120.400 -0.486 0.000 1.989 510 K HA -0.386 3.934 4.320 -0.000 0.000 0.230 510 K C 1.919 178.476 176.600 -0.072 0.000 0.983 510 K CA 3.720 59.761 56.287 -0.410 0.000 1.003 510 K CB -0.115 32.314 32.500 -0.119 0.000 0.756 510 K HN 0.588 nan 8.250 nan 0.000 0.465 511 R N -4.617 115.956 120.500 0.122 0.000 1.213 511 R HA -0.102 4.238 4.340 -0.000 0.000 0.058 511 R C 0.829 177.351 176.300 0.371 0.000 0.939 511 R CA 1.384 57.602 56.100 0.195 0.000 1.982 511 R CB -1.869 28.530 30.300 0.164 0.000 0.366 511 R HN 0.322 nan 8.270 nan 0.000 0.715 512 W N 2.237 123.605 121.300 0.114 0.000 2.611 512 W HA 0.176 4.836 4.660 -0.000 0.000 0.251 512 W C 1.291 177.896 176.519 0.144 0.000 1.265 512 W CA 1.907 59.345 57.345 0.154 0.000 1.295 512 W CB -0.397 29.213 29.460 0.250 0.000 1.129 512 W HN 0.494 nan 8.180 nan 0.000 0.630 513 T N -2.376 112.388 114.554 0.350 0.000 3.132 513 T HA 0.145 4.495 4.350 -0.000 0.000 0.274 513 T C 0.537 175.292 174.700 0.091 0.000 1.011 513 T CA -0.624 61.585 62.100 0.182 0.000 0.899 513 T CB -0.223 68.774 68.868 0.215 0.000 1.089 513 T HN 0.108 nan 8.240 nan 0.000 0.543 514 K N 2.151 122.620 120.400 0.114 0.000 2.489 514 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 514 K C -0.050 176.568 176.600 0.030 0.000 1.000 514 K CA 0.023 56.352 56.287 0.070 0.000 1.012 514 K CB 0.058 32.604 32.500 0.077 0.000 0.903 514 K HN 0.152 nan 8.250 nan 0.000 0.485 515 K N -0.531 119.874 120.400 0.009 0.000 3.230 515 K HA -0.144 4.176 4.320 -0.000 0.000 0.285 515 K C -1.209 175.354 176.600 -0.062 0.000 1.196 515 K CA 0.918 57.196 56.287 -0.015 0.000 0.838 515 K CB -1.920 30.577 32.500 -0.004 0.000 1.262 515 K HN 0.538 nan 8.250 nan 0.000 0.492 516 V N -1.601 118.254 119.914 -0.099 0.000 2.655 516 V HA 0.272 4.392 4.120 -0.000 0.000 0.301 516 V C -0.567 175.423 176.094 -0.174 0.000 1.082 516 V CA -1.020 61.162 62.300 -0.196 0.000 0.899 516 V CB 1.919 33.471 31.823 -0.453 0.000 1.014 516 V HN 0.110 nan 8.190 nan 0.000 0.429 517 D N 3.616 123.938 120.400 -0.129 0.000 2.416 517 D HA 0.262 4.902 4.640 -0.000 0.000 0.240 517 D C 1.265 177.435 176.300 -0.218 0.000 1.250 517 D CA 0.020 53.955 54.000 -0.109 0.000 0.967 517 D CB 1.265 42.065 40.800 0.000 0.000 1.059 517 D HN 0.426 nan 8.370 nan 0.000 0.512 518 V N 2.911 122.594 119.914 -0.386 0.000 2.527 518 V HA -0.295 3.824 4.120 -0.000 0.000 0.255 518 V C 1.812 177.713 176.094 -0.323 0.000 1.081 518 V CA 1.573 63.648 62.300 -0.374 0.000 1.092 518 V CB -1.160 30.414 31.823 -0.415 0.000 0.673 518 V HN 0.490 nan 8.190 nan 0.000 0.470 519 F N 1.347 121.223 119.950 -0.124 0.000 2.473 519 F HA 0.012 4.539 4.527 -0.000 0.000 0.294 519 F C 2.414 177.961 175.800 -0.422 0.000 1.103 519 F CA 0.768 58.458 58.000 -0.517 0.000 1.442 519 F CB -0.458 38.375 39.000 -0.279 0.000 1.097 519 F HN 0.213 nan 8.300 nan 0.000 0.547 520 S N -0.238 115.432 115.700 -0.049 0.000 2.881 520 S HA 0.160 4.630 4.470 -0.000 0.000 0.228 520 S C 0.141 174.723 174.600 -0.030 0.000 0.965 520 S CA -0.161 58.019 58.200 -0.032 0.000 0.998 520 S CB -0.873 62.321 63.200 -0.009 0.000 0.795 520 S HN 0.059 nan 8.310 nan 0.000 0.518 521 V N 0.282 120.172 119.914 -0.039 0.000 3.001 521 V HA 0.349 4.469 4.120 -0.000 0.000 0.314 521 V C -0.070 176.133 176.094 0.182 0.000 1.099 521 V CA -0.703 61.639 62.300 0.070 0.000 0.989 521 V CB 2.246 34.130 31.823 0.102 0.000 1.040 521 V HN 0.165 nan 8.190 nan 0.000 0.434 522 D N 1.862 122.385 120.400 0.204 0.000 2.162 522 D HA 0.225 4.865 4.640 -0.000 0.000 0.205 522 D C 0.202 176.714 176.300 0.353 0.000 0.964 522 D CA 1.487 55.644 54.000 0.260 0.000 0.847 522 D CB 0.402 41.301 40.800 0.164 0.000 0.988 522 D HN 0.402 nan 8.370 nan 0.000 0.480 523 I N 0.682 121.425 120.570 0.288 0.000 2.730 523 I HA 0.257 4.427 4.170 -0.000 0.000 0.298 523 I C -0.756 175.512 176.117 0.252 0.000 1.089 523 I CA -0.723 60.733 61.300 0.259 0.000 1.041 523 I CB 2.916 41.018 38.000 0.171 0.000 1.235 523 I HN -0.313 nan 8.210 nan 0.000 0.423 524 L N 5.736 127.106 121.223 0.244 0.000 2.329 524 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 524 L C -0.824 176.167 176.870 0.203 0.000 1.014 524 L CA -0.736 54.249 54.840 0.242 0.000 0.814 524 L CB 1.700 43.966 42.059 0.346 0.000 1.257 524 L HN 0.355 nan 8.230 nan 0.000 0.424 525 L N 4.294 125.608 121.223 0.152 0.000 2.280 525 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 525 L C -0.679 176.329 176.870 0.230 0.000 1.023 525 L CA -0.691 54.231 54.840 0.137 0.000 0.819 525 L CB 1.819 43.900 42.059 0.036 0.000 1.212 525 L HN 0.313 nan 8.230 nan 0.000 0.420 526 V N 4.699 124.746 119.914 0.221 0.000 2.313 526 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 526 V C -2.247 173.946 176.094 0.164 0.000 1.017 526 V CA -1.782 60.661 62.300 0.238 0.000 0.823 526 V CB 1.188 33.155 31.823 0.240 0.000 1.010 526 V HN 0.565 nan 8.190 nan 0.000 0.443 527 P HA 0.537 nan 4.420 nan 0.000 0.286 527 P C -0.814 176.599 177.300 0.188 0.000 1.269 527 P CA -0.306 62.876 63.100 0.136 0.000 0.787 527 P CB 1.320 33.075 31.700 0.091 0.000 0.920 528 I N 2.874 123.521 120.570 0.128 0.000 2.474 528 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 528 I C 0.485 176.689 176.117 0.145 0.000 1.005 528 I CA -0.546 60.757 61.300 0.005 0.000 1.113 528 I CB 1.327 39.083 38.000 -0.407 0.000 1.289 528 I HN 0.390 nan 8.210 nan 0.000 0.436 529 H N 7.309 126.374 119.070 -0.009 0.000 2.638 529 H HA 0.452 5.008 4.556 -0.000 0.000 0.303 529 H C -1.494 173.752 175.328 -0.137 0.000 1.034 529 H CA -0.569 55.335 56.048 -0.239 0.000 1.225 529 H CB 1.124 30.705 29.762 -0.302 0.000 1.394 529 H HN 0.494 nan 8.280 nan 0.000 0.477 530 L N 6.175 127.105 121.223 -0.488 0.000 2.297 530 L HA 0.194 4.534 4.340 -0.000 0.000 0.277 530 L C 1.379 178.041 176.870 -0.346 0.000 1.040 530 L CA 0.238 54.913 54.840 -0.274 0.000 0.867 530 L CB 1.043 43.015 42.059 -0.145 0.000 1.244 530 L HN 1.077 nan 8.230 nan 0.000 0.433 531 G N 3.267 111.895 108.800 -0.287 0.000 3.523 531 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.361 531 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.361 531 G C 0.536 175.277 174.900 -0.265 0.000 1.349 531 G CA 0.842 45.840 45.100 -0.169 0.000 1.173 531 G HN 0.725 nan 8.290 nan 0.000 0.709 532 V N -2.155 117.669 119.914 -0.149 0.000 2.592 532 V HA 0.742 4.862 4.120 -0.000 0.000 0.278 532 V C -0.298 175.720 176.094 -0.127 0.000 1.087 532 V CA 0.220 62.509 62.300 -0.019 0.000 1.282 532 V CB 0.514 32.449 31.823 0.187 0.000 1.543 532 V HN 1.329 nan 8.190 nan 0.000 0.606 533 H N -0.101 118.656 119.070 -0.522 0.000 3.153 533 H HA 0.444 4.999 4.556 -0.000 0.000 0.323 533 H C -2.301 172.742 175.328 -0.475 0.000 1.096 533 H CA -1.198 54.590 56.048 -0.433 0.000 1.385 533 H CB 0.902 30.508 29.762 -0.260 0.000 2.027 533 H HN 0.442 nan 8.280 nan 0.000 0.499 534 W N 4.060 125.228 121.300 -0.220 0.000 2.570 534 W HA 0.661 5.321 4.660 -0.000 0.000 0.337 534 W C -0.287 175.983 176.519 -0.414 0.000 1.067 534 W CA -0.291 56.901 57.345 -0.255 0.000 1.229 534 W CB 1.739 31.147 29.460 -0.087 0.000 1.355 534 W HN 0.617 nan 8.180 nan 0.000 0.555 535 C N 1.859 121.162 119.300 0.004 0.000 3.321 535 C HA 0.658 5.118 4.460 -0.000 0.000 0.329 535 C C -1.283 173.656 174.990 -0.086 0.000 1.394 535 C CA -0.819 58.105 59.018 -0.156 0.000 1.291 535 C CB 1.242 28.790 27.740 -0.321 0.000 1.606 535 C HN 0.522 nan 8.230 nan 0.000 0.463 536 L N 1.841 122.953 121.223 -0.185 0.000 2.422 536 L HA 0.915 5.255 4.340 -0.000 0.000 0.264 536 L C -0.451 176.404 176.870 -0.025 0.000 0.984 536 L CA -0.043 54.765 54.840 -0.052 0.000 0.819 536 L CB 1.678 43.750 42.059 0.022 0.000 1.330 536 L HN 0.955 nan 8.230 nan 0.000 0.410 537 A N 4.046 126.921 122.820 0.091 0.000 2.355 537 A HA 0.850 5.170 4.320 -0.000 0.000 0.317 537 A C -1.584 176.120 177.584 0.200 0.000 1.094 537 A CA -0.551 51.584 52.037 0.165 0.000 0.764 537 A CB 1.775 20.877 19.000 0.171 0.000 1.230 537 A HN 0.520 nan 8.150 nan 0.000 0.448 538 V N 2.829 122.883 119.914 0.234 0.000 2.443 538 V HA 0.300 4.420 4.120 -0.000 0.000 0.293 538 V C -0.414 175.809 176.094 0.214 0.000 1.021 538 V CA -0.556 61.888 62.300 0.239 0.000 0.848 538 V CB 1.599 33.612 31.823 0.317 0.000 0.998 538 V HN 0.644 nan 8.190 nan 0.000 0.424 539 V N 4.084 124.107 119.914 0.183 0.000 2.353 539 V HA 0.245 4.365 4.120 -0.000 0.000 0.264 539 V C 0.236 176.425 176.094 0.158 0.000 1.049 539 V CA -0.127 62.253 62.300 0.134 0.000 0.896 539 V CB 1.147 32.955 31.823 -0.024 0.000 1.025 539 V HN 0.847 nan 8.190 nan 0.000 0.475 540 D N 4.489 125.026 120.400 0.228 0.000 2.500 540 D HA 0.199 4.839 4.640 -0.000 0.000 0.219 540 D C 0.865 177.311 176.300 0.243 0.000 1.137 540 D CA -0.356 53.775 54.000 0.219 0.000 0.946 540 D CB 0.611 41.516 40.800 0.174 0.000 1.022 540 D HN 0.391 nan 8.370 nan 0.000 0.518 541 F N 2.189 122.370 119.950 0.386 0.000 2.236 541 F HA -0.205 4.322 4.527 -0.000 0.000 0.302 541 F C 2.390 178.281 175.800 0.151 0.000 1.073 541 F CA 1.244 59.510 58.000 0.444 0.000 1.336 541 F CB 0.049 39.304 39.000 0.426 0.000 1.040 541 F HN 0.442 nan 8.300 nan 0.000 0.507 542 R N -0.661 119.999 120.500 0.266 0.000 2.189 542 R HA 0.087 4.427 4.340 -0.000 0.000 0.203 542 R C 1.730 178.028 176.300 -0.003 0.000 1.012 542 R CA 0.640 56.812 56.100 0.118 0.000 1.015 542 R CB -0.404 29.971 30.300 0.124 0.000 0.938 542 R HN 0.097 nan 8.270 nan 0.000 0.472 543 K N 1.173 121.560 120.400 -0.022 0.000 2.400 543 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 543 K C -0.183 176.257 176.600 -0.266 0.000 1.033 543 K CA 0.132 56.371 56.287 -0.080 0.000 1.021 543 K CB 0.272 32.776 32.500 0.007 0.000 0.808 543 K HN 0.027 nan 8.250 nan 0.000 0.505 544 K N 1.612 121.684 120.400 -0.545 0.000 3.148 544 K HA -0.179 4.140 4.320 -0.000 0.000 0.267 544 K C -1.409 174.675 176.600 -0.860 0.000 0.996 544 K CA 0.745 56.165 56.287 -1.445 0.000 0.737 544 K CB -1.783 29.993 32.500 -1.205 0.000 1.308 544 K HN 0.416 nan 8.250 nan 0.000 0.470 545 N N -0.305 118.263 118.700 -0.221 0.000 2.572 545 N HA 0.287 5.026 4.740 -0.000 0.000 0.287 545 N C -0.632 175.123 175.510 0.408 0.000 1.136 545 N CA -0.746 52.456 53.050 0.253 0.000 0.900 545 N CB 0.618 39.185 38.487 0.133 0.000 1.484 545 N HN 0.089 nan 8.380 nan 0.000 0.526 546 I N 1.171 122.034 120.570 0.487 0.000 2.581 546 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 546 I C 0.378 176.647 176.117 0.253 0.000 1.129 546 I CA 0.474 61.955 61.300 0.301 0.000 1.397 546 I CB 0.565 38.682 38.000 0.195 0.000 1.399 546 I HN 0.598 nan 8.210 nan 0.000 0.537 547 T N 6.515 121.166 114.554 0.163 0.000 2.879 547 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 547 T C -1.139 173.402 174.700 -0.265 0.000 0.993 547 T CA -0.458 61.616 62.100 -0.043 0.000 0.975 547 T CB 0.659 69.501 68.868 -0.044 0.000 0.981 547 T HN 0.371 nan 8.240 nan 0.000 0.439 548 Y N 4.732 124.717 120.300 -0.525 0.000 2.387 548 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 548 Y C -1.829 173.671 175.900 -0.666 0.000 1.067 548 Y CA -0.964 56.874 58.100 -0.436 0.000 1.114 548 Y CB 1.145 39.461 38.460 -0.240 0.000 1.208 548 Y HN 0.685 nan 8.280 nan 0.000 0.458 549 Y N 4.594 124.357 120.300 -0.895 0.000 2.376 549 Y HA 0.297 4.847 4.550 -0.000 0.000 0.326 549 Y C -0.904 174.449 175.900 -0.912 0.000 0.970 549 Y CA -1.073 56.517 58.100 -0.850 0.000 1.248 549 Y CB 1.279 39.245 38.460 -0.822 0.000 1.117 549 Y HN 0.602 nan 8.280 nan 0.000 0.476 550 D N 0.711 120.800 120.400 -0.517 0.000 2.391 550 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 550 D C 0.730 177.004 176.300 -0.043 0.000 1.069 550 D CA -0.462 53.412 54.000 -0.211 0.000 0.831 550 D CB 1.709 42.490 40.800 -0.032 0.000 1.204 550 D HN 0.422 nan 8.370 nan 0.000 0.503 551 S N 3.202 118.925 115.700 0.038 0.000 2.368 551 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 551 S C 1.824 176.306 174.600 -0.198 0.000 1.029 551 S CA 0.709 58.802 58.200 -0.179 0.000 0.988 551 S CB -0.392 62.416 63.200 -0.652 0.000 0.838 551 S HN 0.620 nan 8.310 nan 0.000 0.462 552 M N 1.281 120.821 119.600 -0.100 0.000 2.630 552 M HA 0.213 4.693 4.480 -0.000 0.000 0.254 552 M C 1.737 178.006 176.300 -0.051 0.000 1.092 552 M CA 0.810 56.053 55.300 -0.094 0.000 1.087 552 M CB -0.425 32.105 32.600 -0.117 0.000 1.453 552 M HN 0.630 nan 8.290 nan 0.000 0.509 553 G N -0.072 108.713 108.800 -0.026 0.000 2.176 553 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 553 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 553 G C 0.375 175.290 174.900 0.025 0.000 0.979 553 G CA -0.274 44.819 45.100 -0.013 0.000 0.641 553 G HN 0.682 nan 8.290 nan 0.000 0.530 554 G N 0.002 108.840 108.800 0.064 0.000 2.398 554 G HA2 0.521 4.481 3.960 -0.000 0.000 0.246 554 G HA3 0.521 4.481 3.960 -0.000 0.000 0.246 554 G C 0.153 175.150 174.900 0.163 0.000 1.289 554 G CA -0.039 45.118 45.100 0.095 0.000 0.869 554 G HN 0.659 nan 8.290 nan 0.000 0.543 555 I N 1.648 122.263 120.570 0.075 0.000 2.440 555 I HA 0.220 4.390 4.170 -0.000 0.000 0.294 555 I C 0.366 176.392 176.117 -0.152 0.000 0.995 555 I CA -0.578 60.735 61.300 0.022 0.000 1.306 555 I CB 1.674 39.666 38.000 -0.015 0.000 1.407 555 I HN 0.374 nan 8.210 nan 0.000 0.501 556 N N 4.571 122.962 118.700 -0.516 0.000 2.752 556 N HA 0.192 4.931 4.740 -0.000 0.000 0.260 556 N C 0.104 175.296 175.510 -0.529 0.000 1.562 556 N CA -0.147 52.492 53.050 -0.685 0.000 0.788 556 N CB 0.161 37.977 38.487 -1.118 0.000 1.192 556 N HN 0.472 nan 8.380 nan 0.000 0.503 557 N N 0.892 119.443 118.700 -0.248 0.000 2.244 557 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 557 N C 1.352 176.804 175.510 -0.097 0.000 1.016 557 N CA 0.696 53.669 53.050 -0.129 0.000 0.866 557 N CB 0.258 38.714 38.487 -0.052 0.000 0.980 557 N HN 0.698 nan 8.380 nan 0.000 0.430 558 E N 1.416 121.555 120.200 -0.103 0.000 2.048 558 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 558 E C 1.899 178.488 176.600 -0.019 0.000 1.021 558 E CA 1.809 58.178 56.400 -0.053 0.000 0.825 558 E CB -0.226 29.449 29.700 -0.042 0.000 0.756 558 E HN 0.257 nan 8.360 nan 0.000 0.454 559 A N 0.494 123.299 122.820 -0.026 0.000 1.915 559 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 559 A C 2.604 180.252 177.584 0.107 0.000 1.198 559 A CA 1.979 54.097 52.037 0.134 0.000 0.647 559 A CB -1.351 17.606 19.000 -0.073 0.000 0.825 559 A HN 0.623 nan 8.150 nan 0.000 0.456 560 C N -1.425 117.886 119.300 0.019 0.000 2.436 560 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 560 C C 2.803 177.813 174.990 0.034 0.000 1.241 560 C CA 1.124 60.171 59.018 0.049 0.000 1.721 560 C CB -1.396 26.377 27.740 0.055 0.000 2.043 560 C HN 0.609 nan 8.230 nan 0.000 0.472 561 R N 0.456 120.965 120.500 0.015 0.000 2.127 561 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 561 R C 1.862 178.156 176.300 -0.010 0.000 1.134 561 R CA 1.360 57.462 56.100 0.002 0.000 0.975 561 R CB -0.347 29.949 30.300 -0.005 0.000 0.865 561 R HN 0.619 nan 8.270 nan 0.000 0.447 562 I N 0.317 120.883 120.570 -0.006 0.000 2.193 562 I HA -0.246 3.923 4.170 -0.000 0.000 0.240 562 I C 2.189 178.296 176.117 -0.017 0.000 1.084 562 I CA 1.082 62.358 61.300 -0.039 0.000 1.365 562 I CB -0.360 37.580 38.000 -0.100 0.000 1.064 562 I HN 0.074 nan 8.210 nan 0.000 0.410 563 L N 0.295 121.533 121.223 0.024 0.000 2.042 563 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 563 L C 2.647 179.529 176.870 0.020 0.000 1.076 563 L CA 1.105 55.978 54.840 0.055 0.000 0.749 563 L CB -0.567 41.542 42.059 0.083 0.000 0.893 563 L HN 0.274 nan 8.230 nan 0.000 0.432 564 L N -0.565 120.626 121.223 -0.053 0.000 2.042 564 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 564 L C 2.724 179.513 176.870 -0.136 0.000 1.076 564 L CA 1.754 56.501 54.840 -0.155 0.000 0.749 564 L CB -0.592 41.404 42.059 -0.105 0.000 0.893 564 L HN 0.260 nan 8.230 nan 0.000 0.432 565 Q N -1.482 118.281 119.800 -0.061 0.000 2.096 565 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 565 Q C 2.155 178.123 176.000 -0.053 0.000 0.982 565 Q CA 2.060 57.827 55.803 -0.060 0.000 0.850 565 Q CB -0.764 27.948 28.738 -0.043 0.000 0.901 565 Q HN 0.626 nan 8.270 nan 0.000 0.422 566 Y N 1.623 121.862 120.300 -0.103 0.000 2.030 566 Y HA -0.292 4.258 4.550 -0.000 0.000 0.274 566 Y C 2.216 178.076 175.900 -0.067 0.000 1.153 566 Y CA 1.750 59.836 58.100 -0.024 0.000 1.115 566 Y CB -0.672 37.811 38.460 0.039 0.000 0.969 566 Y HN 0.018 nan 8.280 nan 0.000 0.488 567 L N 0.148 121.277 121.223 -0.157 0.000 1.991 567 L HA -0.364 3.975 4.340 -0.000 0.000 0.221 567 L C 2.649 179.321 176.870 -0.331 0.000 1.079 567 L CA 2.104 56.725 54.840 -0.364 0.000 0.778 567 L CB -0.867 40.700 42.059 -0.821 0.000 0.893 567 L HN 0.236 nan 8.230 nan 0.000 0.437 568 K N -0.064 120.163 120.400 -0.288 0.000 2.034 568 K HA -0.269 4.050 4.320 -0.000 0.000 0.214 568 K C 2.152 178.659 176.600 -0.156 0.000 1.051 568 K CA 2.069 58.289 56.287 -0.112 0.000 0.931 568 K CB -0.276 32.178 32.500 -0.077 0.000 0.715 568 K HN 0.456 nan 8.250 nan 0.000 0.446 569 Q N 0.177 119.794 119.800 -0.305 0.000 2.046 569 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 569 Q C 2.114 177.806 176.000 -0.513 0.000 0.975 569 Q CA 1.572 57.058 55.803 -0.528 0.000 0.836 569 Q CB -0.109 28.066 28.738 -0.938 0.000 0.896 569 Q HN 0.261 nan 8.270 nan 0.000 0.428 570 E N 0.487 120.410 120.200 -0.461 0.000 2.070 570 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 570 E C 2.016 178.672 176.600 0.094 0.000 1.004 570 E CA 1.654 57.947 56.400 -0.177 0.000 0.805 570 E CB -0.400 29.055 29.700 -0.408 0.000 0.744 570 E HN 0.162 nan 8.360 nan 0.000 0.451 571 S N -0.746 115.082 115.700 0.214 0.000 2.365 571 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 571 S C 1.887 176.539 174.600 0.086 0.000 1.039 571 S CA 1.649 59.984 58.200 0.225 0.000 1.033 571 S CB -0.455 62.812 63.200 0.111 0.000 0.887 571 S HN 0.401 nan 8.310 nan 0.000 0.447 572 I N 0.855 121.430 120.570 0.009 0.000 2.315 572 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 572 I C 2.206 178.332 176.117 0.015 0.000 1.117 572 I CA 1.539 62.832 61.300 -0.011 0.000 1.404 572 I CB -0.329 37.635 38.000 -0.061 0.000 1.071 572 I HN 0.290 nan 8.210 nan 0.000 0.419 573 D N 0.265 120.682 120.400 0.028 0.000 2.271 573 D HA -0.079 4.561 4.640 -0.000 0.000 0.206 573 D C 2.107 178.471 176.300 0.108 0.000 0.967 573 D CA 0.960 55.008 54.000 0.080 0.000 0.867 573 D CB 0.349 41.241 40.800 0.154 0.000 0.960 573 D HN 0.057 nan 8.370 nan 0.000 0.509 574 K N 0.021 120.502 120.400 0.135 0.000 2.214 574 K HA 0.176 4.496 4.320 -0.000 0.000 0.210 574 K C 1.078 177.758 176.600 0.133 0.000 1.036 574 K CA 0.367 56.742 56.287 0.147 0.000 0.958 574 K CB 0.028 32.643 32.500 0.192 0.000 0.973 574 K HN -0.005 nan 8.250 nan 0.000 0.466 575 K N 1.830 122.325 120.400 0.158 0.000 2.577 575 K HA 0.199 4.518 4.320 -0.000 0.000 0.210 575 K C -0.473 176.151 176.600 0.040 0.000 1.048 575 K CA -0.167 56.175 56.287 0.092 0.000 1.188 575 K CB 0.356 32.901 32.500 0.075 0.000 0.910 575 K HN 0.132 nan 8.250 nan 0.000 0.483 576 R N 1.500 122.026 120.500 0.043 0.000 3.121 576 R HA -0.223 4.117 4.340 -0.000 0.000 0.233 576 R C -0.266 176.036 176.300 0.003 0.000 0.884 576 R CA 1.000 57.113 56.100 0.022 0.000 0.600 576 R CB -1.250 29.062 30.300 0.021 0.000 1.023 576 R HN 0.263 nan 8.270 nan 0.000 0.482 577 K N 0.278 120.674 120.400 -0.005 0.000 2.562 577 K HA 0.132 4.452 4.320 -0.000 0.000 0.267 577 K C -0.930 175.658 176.600 -0.021 0.000 0.938 577 K CA -0.727 55.547 56.287 -0.021 0.000 0.840 577 K CB 1.925 34.403 32.500 -0.037 0.000 1.390 577 K HN 0.163 nan 8.250 nan 0.000 0.428 578 E N 2.176 122.366 120.200 -0.017 0.000 2.413 578 E HA -0.033 4.316 4.350 -0.000 0.000 0.263 578 E C -0.971 175.639 176.600 0.016 0.000 1.015 578 E CA -0.210 56.192 56.400 0.005 0.000 0.916 578 E CB 0.429 30.127 29.700 -0.003 0.000 0.947 578 E HN 0.331 nan 8.360 nan 0.000 0.440 579 F N 3.679 123.570 119.950 -0.100 0.000 2.484 579 F HA 0.065 4.592 4.527 -0.000 0.000 0.360 579 F C 0.339 176.104 175.800 -0.057 0.000 1.101 579 F CA -0.279 57.656 58.000 -0.108 0.000 1.251 579 F CB 0.815 39.754 39.000 -0.102 0.000 1.132 579 F HN 0.378 nan 8.300 nan 0.000 0.570 580 D N 4.161 124.113 120.400 -0.746 0.000 2.470 580 D HA -0.009 4.630 4.640 -0.000 0.000 0.226 580 D C 1.406 177.434 176.300 -0.453 0.000 1.196 580 D CA 0.275 53.997 54.000 -0.463 0.000 0.979 580 D CB 0.485 41.090 40.800 -0.326 0.000 1.059 580 D HN 0.741 nan 8.370 nan 0.000 0.515 581 T N 1.728 116.204 114.554 -0.130 0.000 3.025 581 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 581 T C 0.888 175.731 174.700 0.238 0.000 1.126 581 T CA 0.036 62.199 62.100 0.104 0.000 1.105 581 T CB -0.272 68.679 68.868 0.139 0.000 0.884 581 T HN 0.335 nan 8.240 nan 0.000 0.522 582 N N 0.659 119.443 118.700 0.140 0.000 2.357 582 N HA 0.089 4.829 4.740 -0.000 0.000 0.257 582 N C 1.300 176.922 175.510 0.187 0.000 1.250 582 N CA 1.411 54.538 53.050 0.129 0.000 0.862 582 N CB 0.064 38.579 38.487 0.047 0.000 1.066 582 N HN 0.617 nan 8.380 nan 0.000 0.468 583 G N 2.881 111.759 108.800 0.129 0.000 2.205 583 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 583 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 583 G C -0.225 174.695 174.900 0.033 0.000 0.980 583 G CA 0.052 45.178 45.100 0.043 0.000 0.632 583 G HN 0.641 nan 8.290 nan 0.000 0.533 584 W N 1.383 122.709 121.300 0.043 0.000 2.218 584 W HA 0.605 5.265 4.660 -0.000 0.000 0.326 584 W C 0.784 177.321 176.519 0.030 0.000 1.276 584 W CA 0.020 57.407 57.345 0.069 0.000 1.210 584 W CB 0.682 30.228 29.460 0.143 0.000 1.143 584 W HN 0.256 nan 8.180 nan 0.000 0.563 585 Q N 3.361 123.298 119.800 0.228 0.000 2.274 585 Q HA 0.622 4.961 4.340 -0.000 0.000 0.260 585 Q C -1.342 174.785 176.000 0.212 0.000 0.974 585 Q CA -0.603 55.259 55.803 0.098 0.000 0.876 585 Q CB 1.058 29.725 28.738 -0.117 0.000 1.297 585 Q HN 0.526 nan 8.270 nan 0.000 0.446 586 L N 5.751 127.071 121.223 0.162 0.000 2.385 586 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 586 L C -0.513 176.546 176.870 0.314 0.000 0.990 586 L CA -0.742 54.238 54.840 0.234 0.000 0.821 586 L CB 1.046 43.201 42.059 0.160 0.000 1.279 586 L HN 0.780 nan 8.230 nan 0.000 0.412 587 F N -0.106 119.854 119.950 0.016 0.000 3.052 587 F HA 0.755 5.282 4.527 -0.000 0.000 0.323 587 F C -1.300 174.477 175.800 -0.039 0.000 1.178 587 F CA -0.915 57.076 58.000 -0.015 0.000 0.892 587 F CB 1.853 40.844 39.000 -0.014 0.000 1.416 587 F HN 0.292 nan 8.300 nan 0.000 0.488 588 S N 0.529 116.078 115.700 -0.251 0.000 2.548 588 S HA 0.521 4.991 4.470 -0.000 0.000 0.286 588 S C -1.252 173.052 174.600 -0.493 0.000 1.098 588 S CA -0.865 57.143 58.200 -0.319 0.000 0.930 588 S CB 2.026 65.221 63.200 -0.009 0.000 1.070 588 S HN 0.584 nan 8.310 nan 0.000 0.480 589 K N 1.304 121.401 120.400 -0.504 0.000 2.118 589 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 589 K C 0.289 176.783 176.600 -0.176 0.000 1.000 589 K CA -0.124 55.932 56.287 -0.385 0.000 0.929 589 K CB 0.641 32.912 32.500 -0.381 0.000 1.021 589 K HN 0.546 nan 8.250 nan 0.000 0.463 590 K N -0.182 120.155 120.400 -0.105 0.000 4.563 590 K HA 0.258 4.578 4.320 -0.000 0.000 0.275 590 K C 0.529 177.112 176.600 -0.030 0.000 1.045 590 K CA -0.461 55.797 56.287 -0.048 0.000 1.901 590 K CB 0.159 32.645 32.500 -0.023 0.000 3.095 590 K HN 0.323 nan 8.250 nan 0.000 0.770 591 S N 2.009 117.701 115.700 -0.014 0.000 2.660 591 S HA 0.041 4.510 4.470 -0.000 0.000 0.227 591 S C 0.865 175.467 174.600 0.002 0.000 0.948 591 S CA 0.085 58.282 58.200 -0.005 0.000 0.948 591 S CB -0.028 63.172 63.200 -0.001 0.000 0.779 591 S HN 0.282 nan 8.310 nan 0.000 0.487 592 Q N 0.904 120.703 119.800 -0.001 0.000 2.408 592 Q HA 0.299 4.638 4.340 -0.000 0.000 0.205 592 Q C 0.855 176.865 176.000 0.016 0.000 0.919 592 Q CA 0.374 56.182 55.803 0.009 0.000 0.932 592 Q CB 0.026 28.768 28.738 0.008 0.000 1.058 592 Q HN 0.725 nan 8.270 nan 0.000 0.517 593 I N -3.952 116.632 120.570 0.023 0.000 3.580 593 I HA 0.601 4.770 4.170 -0.000 0.000 0.296 593 I C -2.516 173.641 176.117 0.067 0.000 1.146 593 I CA -3.177 58.154 61.300 0.050 0.000 1.051 593 I CB 0.713 38.770 38.000 0.094 0.000 1.364 593 I HN -0.312 nan 8.210 nan 0.000 0.482 594 P HA 0.233 nan 4.420 nan 0.000 0.280 594 P C -1.475 175.899 177.300 0.124 0.000 1.244 594 P CA -0.063 63.131 63.100 0.156 0.000 0.784 594 P CB 0.952 32.768 31.700 0.193 0.000 0.913 595 Q N 1.429 121.237 119.800 0.015 0.000 2.226 595 Q HA 0.126 4.466 4.340 -0.000 0.000 0.256 595 Q C 1.175 176.962 176.000 -0.356 0.000 0.962 595 Q CA -0.567 55.135 55.803 -0.169 0.000 0.887 595 Q CB 1.710 30.405 28.738 -0.073 0.000 1.282 595 Q HN 0.473 nan 8.270 nan 0.000 0.449 596 Q N 2.305 121.787 119.800 -0.530 0.000 2.029 596 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 596 Q C 0.528 176.501 176.000 -0.044 0.000 0.999 596 Q CA 2.478 57.982 55.803 -0.499 0.000 0.857 596 Q CB 0.068 28.636 28.738 -0.284 0.000 0.926 596 Q HN 0.699 nan 8.270 nan 0.000 0.415 597 M N -0.473 119.117 119.600 -0.016 0.000 2.907 597 M HA -0.292 4.188 4.480 -0.000 0.000 0.186 597 M C -0.546 175.794 176.300 0.067 0.000 0.631 597 M CA 1.445 56.776 55.300 0.053 0.000 0.700 597 M CB -2.364 30.303 32.600 0.112 0.000 2.523 597 M HN 0.740 nan 8.290 nan 0.000 0.323 598 N N -1.811 116.923 118.700 0.057 0.000 3.667 598 N HA 0.607 5.347 4.740 -0.000 0.000 0.347 598 N C 0.654 176.186 175.510 0.036 0.000 1.550 598 N CA -0.024 53.061 53.050 0.059 0.000 0.731 598 N CB -0.082 38.458 38.487 0.088 0.000 2.741 598 N HN -0.097 nan 8.380 nan 0.000 0.555 599 G N -2.036 106.797 108.800 0.055 0.000 2.944 599 G HA2 0.208 4.168 3.960 -0.000 0.000 0.223 599 G HA3 0.208 4.168 3.960 -0.000 0.000 0.223 599 G C 0.225 175.120 174.900 -0.007 0.000 1.071 599 G CA 0.562 45.691 45.100 0.048 0.000 0.806 599 G HN 0.685 nan 8.290 nan 0.000 0.538 600 S N -0.689 115.011 115.700 0.000 0.000 2.744 600 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 600 S C 0.411 174.984 174.600 -0.045 0.000 1.065 600 S CA -0.153 57.977 58.200 -0.116 0.000 1.191 600 S CB 0.387 63.662 63.200 0.124 0.000 1.150 600 S HN -0.026 nan 8.310 nan 0.000 0.646 601 D N 2.609 123.048 120.400 0.065 0.000 2.344 601 D HA 0.147 4.787 4.640 -0.000 0.000 0.242 601 D C 1.812 178.255 176.300 0.240 0.000 1.159 601 D CA 0.184 54.273 54.000 0.148 0.000 0.859 601 D CB -0.368 40.566 40.800 0.224 0.000 0.925 601 D HN 0.631 nan 8.370 nan 0.000 0.510 602 C N -1.466 117.917 119.300 0.139 0.000 2.548 602 C HA 0.023 4.483 4.460 -0.000 0.000 0.284 602 C C 2.779 177.877 174.990 0.181 0.000 1.252 602 C CA 0.850 59.984 59.018 0.193 0.000 1.725 602 C CB -1.113 26.741 27.740 0.190 0.000 2.098 602 C HN 0.306 nan 8.230 nan 0.000 0.471 603 G N 0.261 109.141 108.800 0.132 0.000 2.499 603 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 603 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 603 G C 1.449 176.191 174.900 -0.263 0.000 1.109 603 G CA 1.496 46.427 45.100 -0.281 0.000 0.749 603 G HN 0.531 nan 8.290 nan 0.000 0.568 604 M N -0.468 119.059 119.600 -0.121 0.000 2.115 604 M HA 0.280 4.760 4.480 -0.000 0.000 0.261 604 M C 2.115 178.270 176.300 -0.241 0.000 1.079 604 M CA 0.798 55.977 55.300 -0.202 0.000 1.143 604 M CB -0.750 31.775 32.600 -0.125 0.000 1.332 604 M HN 0.180 nan 8.290 nan 0.000 0.421 605 F N 0.125 119.945 119.950 -0.217 0.000 2.063 605 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 605 F C 2.340 177.927 175.800 -0.354 0.000 1.109 605 F CA 2.039 59.812 58.000 -0.379 0.000 1.212 605 F CB -1.076 37.709 39.000 -0.357 0.000 0.973 605 F HN 0.273 nan 8.300 nan 0.000 0.480 606 A N -0.651 122.267 122.820 0.162 0.000 1.896 606 A HA -0.324 3.995 4.320 -0.000 0.000 0.220 606 A C 2.362 179.950 177.584 0.008 0.000 1.206 606 A CA 2.231 54.383 52.037 0.191 0.000 0.647 606 A CB -1.619 17.404 19.000 0.039 0.000 0.828 606 A HN 0.542 nan 8.150 nan 0.000 0.455 607 C N -0.862 118.303 119.300 -0.225 0.000 2.442 607 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 607 C C 2.722 177.520 174.990 -0.320 0.000 1.237 607 C CA 1.328 60.118 59.018 -0.380 0.000 1.722 607 C CB -0.834 26.399 27.740 -0.845 0.000 2.056 607 C HN 0.536 nan 8.230 nan 0.000 0.469 608 K N -0.074 120.040 120.400 -0.478 0.000 2.283 608 K HA -0.046 4.273 4.320 -0.000 0.000 0.202 608 K C 1.577 178.138 176.600 -0.064 0.000 1.048 608 K CA 1.139 57.090 56.287 -0.560 0.000 0.948 608 K CB -0.677 31.096 32.500 -1.211 0.000 0.742 608 K HN 0.701 nan 8.250 nan 0.000 0.458 609 Y N 1.202 121.570 120.300 0.115 0.000 2.053 609 Y HA -0.337 4.212 4.550 -0.000 0.000 0.277 609 Y C 2.499 178.367 175.900 -0.053 0.000 1.159 609 Y CA 1.177 59.341 58.100 0.106 0.000 1.125 609 Y CB -0.231 38.195 38.460 -0.056 0.000 0.969 609 Y HN 0.115 nan 8.280 nan 0.000 0.492 610 A N -0.360 122.520 122.820 0.098 0.000 1.978 610 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 610 A C 1.942 179.557 177.584 0.053 0.000 1.170 610 A CA 1.908 53.964 52.037 0.032 0.000 0.636 610 A CB -0.728 18.297 19.000 0.042 0.000 0.810 610 A HN 0.493 nan 8.150 nan 0.000 0.448 611 D N -0.236 120.204 120.400 0.066 0.000 2.097 611 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 611 D C 1.990 178.331 176.300 0.068 0.000 0.989 611 D CA 1.717 55.748 54.000 0.052 0.000 0.827 611 D CB -0.267 40.519 40.800 -0.023 0.000 0.966 611 D HN 0.445 nan 8.370 nan 0.000 0.456 612 C N 0.296 119.673 119.300 0.128 0.000 2.446 612 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 612 C C 2.883 177.926 174.990 0.089 0.000 1.275 612 C CA -0.131 58.975 59.018 0.147 0.000 1.727 612 C CB -1.067 26.815 27.740 0.236 0.000 2.010 612 C HN 0.385 nan 8.230 nan 0.000 0.486 613 I N 2.141 122.745 120.570 0.057 0.000 2.151 613 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 613 I C 2.677 178.825 176.117 0.052 0.000 1.080 613 I CA 2.354 63.675 61.300 0.035 0.000 1.339 613 I CB -0.910 37.081 38.000 -0.015 0.000 1.039 613 I HN 0.480 nan 8.210 nan 0.000 0.409 614 T N -1.767 112.813 114.554 0.044 0.000 2.962 614 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 614 T C 1.576 176.300 174.700 0.039 0.000 1.088 614 T CA 0.885 63.008 62.100 0.038 0.000 1.127 614 T CB -0.262 68.615 68.868 0.015 0.000 0.883 614 T HN 0.226 nan 8.240 nan 0.000 0.493 615 K N 0.735 121.162 120.400 0.046 0.000 2.469 615 K HA 0.138 4.458 4.320 -0.000 0.000 0.201 615 K C 0.435 177.068 176.600 0.054 0.000 1.028 615 K CA -0.005 56.310 56.287 0.047 0.000 1.170 615 K CB 0.090 32.622 32.500 0.053 0.000 0.874 615 K HN 0.087 nan 8.250 nan 0.000 0.507 616 D N 0.512 120.946 120.400 0.058 0.000 2.990 616 D HA -0.276 4.364 4.640 -0.000 0.000 0.209 616 D C -0.089 176.248 176.300 0.061 0.000 1.136 616 D CA 1.200 55.237 54.000 0.061 0.000 0.973 616 D CB -0.219 40.614 40.800 0.055 0.000 1.100 616 D HN 0.341 nan 8.370 nan 0.000 0.386 617 R N 0.892 121.431 120.500 0.065 0.000 2.756 617 R HA 0.123 4.462 4.340 -0.000 0.000 0.264 617 R C -1.844 174.502 176.300 0.076 0.000 1.026 617 R CA -0.534 55.608 56.100 0.071 0.000 1.121 617 R CB 0.075 30.426 30.300 0.086 0.000 0.999 617 R HN 0.157 nan 8.270 nan 0.000 0.449 618 P HA 0.043 nan 4.420 nan 0.000 0.273 618 P C 0.008 177.356 177.300 0.080 0.000 1.250 618 P CA -0.066 63.072 63.100 0.064 0.000 0.793 618 P CB 0.508 32.237 31.700 0.048 0.000 1.011 619 I N 1.180 121.778 120.570 0.046 0.000 2.882 619 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 619 I C 1.700 177.788 176.117 -0.048 0.000 1.139 619 I CA 0.498 61.788 61.300 -0.017 0.000 1.379 619 I CB 0.191 38.130 38.000 -0.102 0.000 1.410 619 I HN 0.547 nan 8.210 nan 0.000 0.594 620 N N 2.685 121.318 118.700 -0.113 0.000 1.944 620 N HA 0.003 4.743 4.740 -0.000 0.000 0.255 620 N C -0.098 175.362 175.510 -0.083 0.000 1.272 620 N CA -0.249 52.784 53.050 -0.029 0.000 0.783 620 N CB 0.192 38.741 38.487 0.104 0.000 1.379 620 N HN 0.373 nan 8.380 nan 0.000 0.517 621 F N 3.167 123.114 119.950 -0.005 0.000 2.380 621 F HA 0.757 5.284 4.527 -0.000 0.000 0.325 621 F C -0.330 175.272 175.800 -0.330 0.000 1.136 621 F CA -0.233 57.615 58.000 -0.254 0.000 1.171 621 F CB 0.861 39.906 39.000 0.075 0.000 1.230 621 F HN -0.162 nan 8.300 nan 0.000 0.554 622 T N 0.411 114.726 114.554 -0.399 0.000 3.237 622 T HA 0.295 4.645 4.350 -0.000 0.000 0.319 622 T C -0.206 174.479 174.700 -0.024 0.000 1.037 622 T CA -0.624 61.403 62.100 -0.122 0.000 1.048 622 T CB 1.491 70.307 68.868 -0.087 0.000 1.081 622 T HN 0.805 nan 8.240 nan 0.000 0.455 623 Q N 2.181 122.034 119.800 0.088 0.000 2.091 623 Q HA -0.417 3.923 4.340 -0.000 0.000 0.304 623 Q C 1.745 177.800 176.000 0.092 0.000 2.420 623 Q CA 3.081 58.951 55.803 0.112 0.000 0.668 623 Q CB -1.415 27.408 28.738 0.140 0.000 1.119 623 Q HN 0.885 nan 8.270 nan 0.000 0.696 624 Q N -0.631 119.250 119.800 0.134 0.000 2.268 624 Q HA -0.146 4.193 4.340 -0.000 0.000 0.210 624 Q C 1.833 177.869 176.000 0.059 0.000 0.988 624 Q CA 2.031 57.897 55.803 0.106 0.000 0.883 624 Q CB -0.461 28.342 28.738 0.108 0.000 0.911 624 Q HN 0.752 nan 8.270 nan 0.000 0.430 625 H N -1.023 117.958 119.070 -0.148 0.000 2.545 625 H HA 0.019 4.575 4.556 -0.000 0.000 0.282 625 H C 1.364 176.422 175.328 -0.451 0.000 1.020 625 H CA 0.528 56.352 56.048 -0.374 0.000 1.243 625 H CB 0.189 29.753 29.762 -0.329 0.000 1.377 625 H HN 0.256 nan 8.280 nan 0.000 0.581 626 M N 0.722 120.272 119.600 -0.084 0.000 2.115 626 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 626 M C -0.624 175.655 176.300 -0.034 0.000 1.079 626 M CA 0.722 55.983 55.300 -0.064 0.000 1.143 626 M CB -1.792 30.768 32.600 -0.067 0.000 1.332 626 M HN 0.137 nan 8.290 nan 0.000 0.421 627 P HA -0.225 nan 4.420 nan 0.000 0.216 627 P C 1.591 178.891 177.300 0.001 0.000 1.150 627 P CA 1.635 64.734 63.100 -0.001 0.000 0.843 627 P CB -0.519 31.183 31.700 0.004 0.000 0.787 628 Y N 0.314 120.501 120.300 -0.188 0.000 2.089 628 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 628 Y C 2.216 178.045 175.900 -0.118 0.000 1.139 628 Y CA 1.455 59.406 58.100 -0.249 0.000 1.123 628 Y CB -1.362 36.791 38.460 -0.510 0.000 0.980 628 Y HN -0.267 nan 8.280 nan 0.000 0.493 629 F N 1.003 120.675 119.950 -0.464 0.000 2.202 629 F HA -0.154 4.372 4.527 -0.000 0.000 0.301 629 F C 2.485 178.074 175.800 -0.352 0.000 1.082 629 F CA 1.396 59.065 58.000 -0.552 0.000 1.313 629 F CB -0.890 37.843 39.000 -0.445 0.000 1.024 629 F HN 0.105 nan 8.300 nan 0.000 0.495 630 R N 0.310 120.792 120.500 -0.029 0.000 2.075 630 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 630 R C 2.226 178.542 176.300 0.027 0.000 1.140 630 R CA 1.623 57.721 56.100 -0.004 0.000 0.928 630 R CB -0.360 29.954 30.300 0.024 0.000 0.834 630 R HN 0.191 nan 8.270 nan 0.000 0.429 631 K N 0.246 120.664 120.400 0.030 0.000 2.001 631 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 631 K C 2.191 178.785 176.600 -0.011 0.000 1.050 631 K CA 1.857 58.174 56.287 0.050 0.000 0.934 631 K CB -0.280 32.250 32.500 0.050 0.000 0.718 631 K HN 0.037 nan 8.250 nan 0.000 0.443 632 R N 1.340 121.766 120.500 -0.123 0.000 2.103 632 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 632 R C 2.276 178.577 176.300 0.001 0.000 1.142 632 R CA 1.852 57.868 56.100 -0.141 0.000 0.960 632 R CB -0.352 29.689 30.300 -0.432 0.000 0.858 632 R HN 0.208 nan 8.270 nan 0.000 0.439 633 M N 0.066 119.655 119.600 -0.018 0.000 2.106 633 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 633 M C 1.801 178.160 176.300 0.100 0.000 1.068 633 M CA 2.022 57.356 55.300 0.057 0.000 1.100 633 M CB 0.011 32.597 32.600 -0.025 0.000 1.351 633 M HN 0.190 nan 8.290 nan 0.000 0.404 634 V N -0.888 119.057 119.914 0.053 0.000 2.252 634 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 634 V C 1.900 178.034 176.094 0.067 0.000 1.056 634 V CA 2.462 64.763 62.300 0.000 0.000 1.022 634 V CB -1.440 30.305 31.823 -0.131 0.000 0.641 634 V HN 0.781 nan 8.190 nan 0.000 0.445 635 W N 1.052 122.330 121.300 -0.037 0.000 2.355 635 W HA -0.151 4.509 4.660 -0.000 0.000 0.309 635 W C 2.527 179.089 176.519 0.073 0.000 1.206 635 W CA 2.027 59.386 57.345 0.023 0.000 1.284 635 W CB -0.130 29.295 29.460 -0.058 0.000 1.145 635 W HN 0.264 nan 8.180 nan 0.000 0.502 636 E N -0.142 120.316 120.200 0.429 0.000 2.114 636 E HA -0.314 4.035 4.350 -0.000 0.000 0.199 636 E C 1.984 178.677 176.600 0.155 0.000 1.008 636 E CA 1.998 58.581 56.400 0.305 0.000 0.810 636 E CB -0.470 29.376 29.700 0.243 0.000 0.739 636 E HN 0.314 nan 8.360 nan 0.000 0.456 637 I N 0.612 121.261 120.570 0.132 0.000 2.133 637 I HA -0.234 3.936 4.170 -0.000 0.000 0.238 637 I C 2.576 178.680 176.117 -0.022 0.000 1.074 637 I CA 1.150 62.524 61.300 0.123 0.000 1.342 637 I CB -1.098 36.867 38.000 -0.060 0.000 1.053 637 I HN 0.149 nan 8.210 nan 0.000 0.404 638 L N 0.176 121.293 121.223 -0.177 0.000 2.042 638 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 638 L C 2.540 179.161 176.870 -0.415 0.000 1.076 638 L CA 1.455 56.106 54.840 -0.314 0.000 0.749 638 L CB -0.688 41.161 42.059 -0.350 0.000 0.893 638 L HN 0.356 nan 8.230 nan 0.000 0.432 639 H N 0.455 119.200 119.070 -0.542 0.000 2.539 639 H HA 0.109 4.665 4.556 -0.000 0.000 0.269 639 H C 0.050 175.191 175.328 -0.311 0.000 0.980 639 H CA -0.229 55.462 56.048 -0.594 0.000 1.152 639 H CB 0.160 29.140 29.762 -1.304 0.000 1.407 639 H HN 0.316 nan 8.280 nan 0.000 0.564 640 R N 1.317 121.786 120.500 -0.052 0.000 2.039 640 R HA -0.222 4.118 4.340 -0.000 0.000 0.308 640 R C -0.939 175.364 176.300 0.004 0.000 1.157 640 R CA 0.507 56.614 56.100 0.011 0.000 1.130 640 R CB -1.082 29.173 30.300 -0.074 0.000 3.108 640 R HN 0.164 nan 8.270 nan 0.000 0.505 641 K N 2.983 123.418 120.400 0.057 0.000 2.721 641 K HA 0.274 4.594 4.320 -0.000 0.000 0.285 641 K C -2.208 174.488 176.600 0.160 0.000 1.124 641 K CA -0.531 55.831 56.287 0.124 0.000 1.021 641 K CB 0.747 33.391 32.500 0.241 0.000 1.387 641 K HN 0.419 nan 8.250 nan 0.000 0.418 642 L N 5.462 126.735 121.223 0.083 0.000 2.388 642 L HA 0.541 4.880 4.340 -0.000 0.000 0.267 642 L C 0.052 176.956 176.870 0.056 0.000 0.995 642 L CA -0.688 54.178 54.840 0.043 0.000 0.864 642 L CB 0.800 42.807 42.059 -0.087 0.000 1.216 642 L HN 0.439 nan 8.230 nan 0.000 0.430 643 L N 0.000 121.272 121.223 0.081 0.000 2.949 643 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 643 L CA 0.000 54.883 54.840 0.071 0.000 0.813 643 L CB 0.000 42.080 42.059 0.035 0.000 0.961 643 L HN 0.000 nan 8.230 nan 0.000 0.502