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 3kn5_1_B DATA FIRST_RESID 415 DATA SEQUENCE KDSPFYQHYD LDLKDKPLGE GSFSICRKCV HKKSNQAFAV KIISKRMEAN DATA SEQUENCE TQKEITALKL CEGHPNIVKL HEVFHDQLHT FLVMELLNGG ELFERIKKKK DATA SEQUENCE HFSETEASYI MRKLVSAVSH MHDVGVVHRD LKPENLLFTD XXXXLEIKII DATA SEQUENCE DFGFARLKPP XXXXXXXXXX XXXXXXXXXX XXNGYDESCD LWSLGVILYT DATA SEQUENCE MLSGQVPFQS HDRSLTcTSA VEIMKKIKKG DFSFEGEAWK NVSQEAKDLI DATA SEQUENCE QGLLTVDPNK RLKMSGLRYN EWLQDGSQLS SNPLMTPDIL GSSGAAVHTc DATA SEQUENCE VKATFHAFNK YKREG 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.618 176.600 0.031 0.000 0.988 415 K CA 0.000 56.300 56.287 0.021 0.000 0.838 415 K CB 0.000 32.509 32.500 0.015 0.000 1.064 416 D N 2.706 123.119 120.400 0.022 0.000 2.341 416 D HA 0.095 4.735 4.640 0.000 0.000 0.245 416 D C 0.342 176.688 176.300 0.077 0.000 1.106 416 D CA 0.143 54.168 54.000 0.043 0.000 0.905 416 D CB 1.065 41.873 40.800 0.014 0.000 1.202 416 D HN 0.059 nan 8.370 nan 0.000 0.426 417 S N 1.676 117.468 115.700 0.154 0.000 2.552 417 S HA 0.041 4.512 4.470 0.000 0.000 0.289 417 S C -1.760 172.864 174.600 0.040 0.000 1.304 417 S CA -0.930 57.363 58.200 0.154 0.000 1.063 417 S CB 0.925 64.273 63.200 0.246 0.000 0.848 417 S HN 0.201 nan 8.310 nan 0.000 0.499 418 P HA -0.177 nan 4.420 nan 0.000 0.216 418 P C 1.183 178.278 177.300 -0.341 0.000 1.154 418 P CA 1.006 64.105 63.100 -0.002 0.000 0.865 418 P CB -0.096 31.808 31.700 0.340 0.000 0.789 419 F N -0.585 118.875 119.950 -0.817 0.000 2.091 419 F HA -0.270 4.257 4.527 0.001 0.000 0.299 419 F C 1.955 177.289 175.800 -0.778 0.000 1.103 419 F CA 1.682 58.856 58.000 -1.376 0.000 1.228 419 F CB -1.094 36.776 39.000 -1.883 0.000 0.984 419 F HN -0.104 nan 8.300 nan 0.000 0.477 420 Y N 0.461 120.478 120.300 -0.471 0.000 2.509 420 Y HA -0.112 4.439 4.550 0.000 0.000 0.293 420 Y C 2.439 178.104 175.900 -0.392 0.000 1.133 420 Y CA 1.180 59.043 58.100 -0.394 0.000 1.283 420 Y CB -1.012 37.359 38.460 -0.148 0.000 1.001 420 Y HN 0.255 nan 8.280 nan 0.000 0.555 421 Q N -1.148 118.452 119.800 -0.333 0.000 2.291 421 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 421 Q C 1.250 176.878 176.000 -0.621 0.000 0.970 421 Q CA 1.189 56.711 55.803 -0.468 0.000 0.876 421 Q CB 0.022 28.403 28.738 -0.594 0.000 0.935 421 Q HN 0.626 nan 8.270 nan 0.000 0.455 422 H N -2.453 116.382 119.070 -0.392 0.000 2.695 422 H HA 0.157 4.713 4.556 0.000 0.000 0.267 422 H C -0.193 174.687 175.328 -0.746 0.000 0.973 422 H CA 0.456 56.203 56.048 -0.502 0.000 1.223 422 H CB 0.623 30.171 29.762 -0.358 0.000 1.442 422 H HN 0.087 nan 8.280 nan 0.000 0.478 423 Y N 0.892 120.825 120.300 -0.613 0.000 2.485 423 Y HA 0.315 4.865 4.550 0.001 0.000 0.345 423 Y C -0.065 175.575 175.900 -0.432 0.000 0.998 423 Y CA -1.139 56.626 58.100 -0.557 0.000 1.059 423 Y CB 1.638 39.582 38.460 -0.859 0.000 1.234 423 Y HN -0.126 nan 8.280 nan 0.000 0.461 424 D N 1.750 122.140 120.400 -0.016 0.000 2.193 424 D HA 0.372 5.012 4.640 0.000 0.000 0.249 424 D C -1.281 175.119 176.300 0.167 0.000 1.034 424 D CA -0.340 53.698 54.000 0.062 0.000 0.902 424 D CB 2.264 43.093 40.800 0.048 0.000 1.182 424 D HN 0.223 nan 8.370 nan 0.000 0.436 425 L N 1.789 123.146 121.223 0.224 0.000 2.341 425 L HA 0.266 4.606 4.340 0.000 0.000 0.278 425 L C -0.604 176.376 176.870 0.182 0.000 1.005 425 L CA -0.427 54.575 54.840 0.270 0.000 0.818 425 L CB 1.671 43.972 42.059 0.404 0.000 1.259 425 L HN 0.160 nan 8.230 nan 0.000 0.418 426 D N 4.103 124.597 120.400 0.155 0.000 2.467 426 D HA 0.142 4.782 4.640 0.000 0.000 0.220 426 D C 0.690 177.050 176.300 0.101 0.000 1.103 426 D CA -0.277 53.789 54.000 0.111 0.000 0.886 426 D CB 1.042 41.898 40.800 0.093 0.000 1.025 426 D HN 0.380 nan 8.370 nan 0.000 0.514 427 L N 3.450 124.730 121.223 0.094 0.000 2.552 427 L HA -0.009 4.332 4.340 0.000 0.000 0.227 427 L C 2.094 179.000 176.870 0.061 0.000 1.146 427 L CA 0.977 55.867 54.840 0.082 0.000 0.858 427 L CB -0.243 41.864 42.059 0.081 0.000 0.969 427 L HN 0.271 nan 8.230 nan 0.000 0.451 428 K N -0.820 119.613 120.400 0.054 0.000 2.025 428 K HA -0.044 4.277 4.320 0.000 0.000 0.207 428 K C 0.292 176.917 176.600 0.042 0.000 1.049 428 K CA 0.556 56.868 56.287 0.042 0.000 0.933 428 K CB -0.261 32.261 32.500 0.037 0.000 0.714 428 K HN 0.178 nan 8.250 nan 0.000 0.438 429 D N 2.697 123.125 120.400 0.048 0.000 2.414 429 D HA -0.011 4.629 4.640 0.000 0.000 0.242 429 D C -0.106 176.222 176.300 0.045 0.000 1.129 429 D CA 0.134 54.161 54.000 0.045 0.000 0.885 429 D CB 0.716 41.547 40.800 0.051 0.000 1.198 429 D HN 0.138 nan 8.370 nan 0.000 0.437 430 K N 1.568 121.990 120.400 0.037 0.000 2.295 430 K HA 0.350 4.670 4.320 0.000 0.000 0.270 430 K C -2.489 174.133 176.600 0.036 0.000 1.011 430 K CA -1.385 54.922 56.287 0.034 0.000 0.953 430 K CB -0.056 32.460 32.500 0.026 0.000 0.956 430 K HN 0.014 nan 8.250 nan 0.000 0.477 431 P HA -0.070 nan 4.420 nan 0.000 0.263 431 P C 0.481 177.800 177.300 0.031 0.000 1.175 431 P CA 0.089 63.208 63.100 0.031 0.000 0.761 431 P CB 0.372 32.084 31.700 0.019 0.000 0.794 432 L N 0.937 122.181 121.223 0.036 0.000 2.191 432 L HA 0.053 4.393 4.340 0.000 0.000 0.212 432 L C 1.343 178.232 176.870 0.032 0.000 1.103 432 L CA 1.368 56.230 54.840 0.037 0.000 0.769 432 L CB -0.697 41.389 42.059 0.045 0.000 0.908 432 L HN 0.597 nan 8.230 nan 0.000 0.438 433 G N -1.393 107.421 108.800 0.023 0.000 2.523 433 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 433 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 433 G C -1.340 173.562 174.900 0.004 0.000 1.450 433 G CA -0.587 44.524 45.100 0.019 0.000 0.790 433 G HN -0.070 nan 8.290 nan 0.000 0.496 434 E N -1.458 118.743 120.200 0.001 0.000 2.475 434 E HA 0.788 5.139 4.350 0.000 0.000 0.221 434 E C 0.199 176.785 176.600 -0.023 0.000 0.793 434 E CA -0.346 56.044 56.400 -0.016 0.000 0.922 434 E CB 2.386 32.077 29.700 -0.016 0.000 1.778 434 E HN 1.526 nan 8.360 nan 0.000 0.392 435 G N 0.208 108.981 108.800 -0.044 0.000 2.320 435 G HA2 -0.068 3.892 3.960 0.000 0.000 0.274 435 G HA3 -0.068 3.892 3.960 0.000 0.000 0.274 435 G C -1.193 173.630 174.900 -0.129 0.000 1.324 435 G CA -0.682 44.384 45.100 -0.057 0.000 0.957 435 G HN 0.259 nan 8.290 nan 0.000 0.481 436 S N 0.742 116.357 115.700 -0.142 0.000 2.465 436 S HA 0.408 4.878 4.470 0.000 0.000 0.307 436 S C 0.399 174.890 174.600 -0.181 0.000 1.187 436 S CA 0.648 58.660 58.200 -0.313 0.000 1.141 436 S CB -0.830 62.283 63.200 -0.145 0.000 1.108 436 S HN 1.277 nan 8.310 nan 0.000 0.525 437 F N 0.928 120.864 119.950 -0.024 0.000 3.084 437 F HA -0.252 4.275 4.527 0.000 0.000 0.286 437 F C 0.882 176.633 175.800 -0.082 0.000 0.855 437 F CA 0.762 58.741 58.000 -0.036 0.000 1.091 437 F CB -2.604 36.381 39.000 -0.025 0.000 1.177 437 F HN 0.550 nan 8.300 nan 0.000 0.542 438 S N -0.963 114.738 115.700 0.002 0.000 2.607 438 S HA 0.899 5.369 4.470 0.000 0.000 0.273 438 S C -0.915 173.633 174.600 -0.087 0.000 1.148 438 S CA -0.704 57.454 58.200 -0.071 0.000 0.833 438 S CB 3.232 66.390 63.200 -0.070 0.000 1.130 438 S HN 0.527 nan 8.310 nan 0.000 0.470 439 I N 0.285 120.786 120.570 -0.115 0.000 2.787 439 I HA 0.600 4.771 4.170 0.000 0.000 0.294 439 I C -1.653 174.418 176.117 -0.076 0.000 1.365 439 I CA -0.470 60.782 61.300 -0.081 0.000 1.029 439 I CB 1.904 39.858 38.000 -0.077 0.000 1.313 439 I HN 1.081 nan 8.210 nan 0.000 0.431 440 C N 7.026 126.306 119.300 -0.033 0.000 2.351 440 C HA 0.753 5.214 4.460 0.000 0.000 0.326 440 C C -0.403 174.597 174.990 0.016 0.000 1.272 440 C CA -0.226 58.784 59.018 -0.012 0.000 1.650 440 C CB 0.778 28.522 27.740 0.007 0.000 2.257 440 C HN 0.853 nan 8.230 nan 0.000 0.505 441 R N 2.744 123.266 120.500 0.036 0.000 2.808 441 R HA 0.418 4.759 4.340 0.000 0.000 0.272 441 R C -1.345 175.017 176.300 0.104 0.000 0.995 441 R CA -0.883 55.259 56.100 0.071 0.000 0.917 441 R CB 1.979 32.332 30.300 0.088 0.000 1.217 441 R HN 0.753 nan 8.270 nan 0.000 0.471 442 K N 1.471 121.938 120.400 0.112 0.000 2.322 442 K HA 0.287 4.607 4.320 0.000 0.000 0.283 442 K C -0.412 176.299 176.600 0.185 0.000 1.042 442 K CA -0.328 56.041 56.287 0.137 0.000 0.958 442 K CB 0.477 33.040 32.500 0.106 0.000 0.984 442 K HN 0.719 nan 8.250 nan 0.000 0.473 443 C N 0.547 119.994 119.300 0.245 0.000 3.108 443 C HA 0.861 5.321 4.460 0.000 0.000 0.321 443 C C -0.805 174.398 174.990 0.355 0.000 1.357 443 C CA -0.957 58.245 59.018 0.308 0.000 1.562 443 C CB 0.815 28.792 27.740 0.396 0.000 2.003 443 C HN 0.521 nan 8.230 nan 0.000 0.460 444 V N 0.949 121.084 119.914 0.369 0.000 2.686 444 V HA 0.401 4.521 4.120 0.000 0.000 0.306 444 V C -0.367 175.944 176.094 0.361 0.000 1.065 444 V CA -0.160 62.350 62.300 0.350 0.000 0.894 444 V CB 1.314 33.242 31.823 0.175 0.000 1.004 444 V HN 1.057 nan 8.190 nan 0.000 0.424 445 H N 4.329 123.564 119.070 0.276 0.000 3.017 445 H HA 0.196 4.752 4.556 0.000 0.000 0.276 445 H C 0.950 176.206 175.328 -0.120 0.000 1.062 445 H CA 0.146 56.092 56.048 -0.170 0.000 1.486 445 H CB 0.839 30.584 29.762 -0.029 0.000 1.507 445 H HN 0.705 nan 8.280 nan 0.000 0.508 446 K N 3.466 123.557 120.400 -0.516 0.000 2.015 446 K HA -0.250 4.070 4.320 0.000 0.000 0.220 446 K C 1.939 178.362 176.600 -0.296 0.000 1.055 446 K CA 1.774 57.857 56.287 -0.339 0.000 0.951 446 K CB 0.089 32.390 32.500 -0.331 0.000 0.725 446 K HN 0.384 nan 8.250 nan 0.000 0.449 447 K N 0.748 120.869 120.400 -0.465 0.000 1.987 447 K HA -0.143 4.177 4.320 0.000 0.000 0.216 447 K C 2.313 178.909 176.600 -0.006 0.000 1.051 447 K CA 2.246 58.416 56.287 -0.195 0.000 0.942 447 K CB -0.885 31.535 32.500 -0.133 0.000 0.722 447 K HN 0.320 nan 8.250 nan 0.000 0.444 448 S N 0.049 115.870 115.700 0.202 0.000 2.453 448 S HA -0.089 4.381 4.470 0.000 0.000 0.231 448 S C 0.775 175.453 174.600 0.129 0.000 1.005 448 S CA 0.910 59.243 58.200 0.221 0.000 0.949 448 S CB -0.417 62.974 63.200 0.318 0.000 0.774 448 S HN 0.441 nan 8.310 nan 0.000 0.510 449 N N 0.818 119.583 118.700 0.108 0.000 2.741 449 N HA -0.214 4.526 4.740 0.000 0.000 0.250 449 N C -0.352 175.208 175.510 0.084 0.000 1.115 449 N CA 0.914 54.008 53.050 0.073 0.000 0.724 449 N CB -1.617 36.891 38.487 0.034 0.000 1.090 449 N HN 0.837 nan 8.380 nan 0.000 0.558 450 Q N -0.162 119.724 119.800 0.143 0.000 2.230 450 Q HA 0.666 5.006 4.340 0.000 0.000 0.253 450 Q C -0.609 175.370 176.000 -0.036 0.000 0.919 450 Q CA -0.280 55.522 55.803 -0.001 0.000 0.908 450 Q CB 1.158 29.851 28.738 -0.075 0.000 1.245 450 Q HN 0.385 nan 8.270 nan 0.000 0.437 451 A N 3.587 126.283 122.820 -0.206 0.000 2.289 451 A HA 0.612 4.932 4.320 0.000 0.000 0.298 451 A C -1.258 176.100 177.584 -0.377 0.000 1.208 451 A CA -0.255 51.714 52.037 -0.113 0.000 0.845 451 A CB 0.087 19.059 19.000 -0.047 0.000 1.125 451 A HN 0.658 nan 8.150 nan 0.000 0.517 452 F N 0.710 120.743 119.950 0.138 0.000 2.654 452 F HA 0.728 5.255 4.527 0.000 0.000 0.334 452 F C 0.645 176.504 175.800 0.098 0.000 1.078 452 F CA -0.444 57.621 58.000 0.109 0.000 0.986 452 F CB 1.921 41.004 39.000 0.138 0.000 1.362 452 F HN 0.666 nan 8.300 nan 0.000 0.498 453 A N 0.632 123.624 122.820 0.286 0.000 2.325 453 A HA 0.760 5.080 4.320 0.000 0.000 0.333 453 A C -1.518 176.157 177.584 0.152 0.000 1.155 453 A CA -0.770 51.375 52.037 0.181 0.000 0.814 453 A CB 1.598 20.673 19.000 0.124 0.000 1.206 453 A HN 0.630 nan 8.150 nan 0.000 0.482 454 V N 1.866 121.838 119.914 0.097 0.000 2.656 454 V HA 0.562 4.682 4.120 0.000 0.000 0.307 454 V C -0.494 175.578 176.094 -0.037 0.000 1.051 454 V CA -0.761 61.547 62.300 0.015 0.000 0.893 454 V CB 1.750 33.551 31.823 -0.036 0.000 0.999 454 V HN 0.915 nan 8.190 nan 0.000 0.426 455 K N 6.584 126.939 120.400 -0.075 0.000 2.263 455 K HA 0.591 4.911 4.320 0.000 0.000 0.272 455 K C -1.129 175.332 176.600 -0.233 0.000 1.033 455 K CA -0.524 55.694 56.287 -0.115 0.000 0.884 455 K CB 0.965 33.418 32.500 -0.079 0.000 1.107 455 K HN 0.707 nan 8.250 nan 0.000 0.460 456 I N 6.392 126.776 120.570 -0.310 0.000 2.354 456 I HA 0.360 4.530 4.170 0.000 0.000 0.292 456 I C -0.469 175.354 176.117 -0.489 0.000 0.989 456 I CA -0.752 60.208 61.300 -0.566 0.000 1.188 456 I CB 1.281 38.904 38.000 -0.628 0.000 1.342 456 I HN 0.453 nan 8.210 nan 0.000 0.457 457 I N 4.601 124.883 120.570 -0.480 0.000 2.533 457 I HA 0.237 4.407 4.170 0.000 0.000 0.290 457 I C 0.203 176.252 176.117 -0.113 0.000 1.056 457 I CA -0.595 60.559 61.300 -0.243 0.000 1.057 457 I CB 2.137 40.039 38.000 -0.163 0.000 1.240 457 I HN 0.508 nan 8.210 nan 0.000 0.423 458 S N 4.456 120.173 115.700 0.030 0.000 2.560 458 S HA 0.093 4.563 4.470 0.000 0.000 0.284 458 S C 1.228 175.835 174.600 0.011 0.000 1.327 458 S CA -0.159 58.126 58.200 0.142 0.000 1.055 458 S CB 0.632 63.898 63.200 0.111 0.000 0.868 458 S HN 0.555 nan 8.310 nan 0.000 0.506 459 K N 3.348 123.750 120.400 0.003 0.000 2.442 459 K HA -0.039 4.281 4.320 0.000 0.000 0.198 459 K C 1.853 178.405 176.600 -0.080 0.000 1.044 459 K CA 0.814 57.085 56.287 -0.027 0.000 0.948 459 K CB -0.179 32.313 32.500 -0.014 0.000 0.762 459 K HN 0.662 nan 8.250 nan 0.000 0.472 460 R N -0.261 120.145 120.500 -0.156 0.000 2.237 460 R HA 0.062 4.402 4.340 0.000 0.000 0.219 460 R C 1.441 177.601 176.300 -0.233 0.000 1.080 460 R CA 0.573 56.523 56.100 -0.249 0.000 0.995 460 R CB -0.035 29.988 30.300 -0.460 0.000 0.875 460 R HN 0.100 nan 8.270 nan 0.000 0.462 461 M N 0.444 119.943 119.600 -0.169 0.000 2.419 461 M HA 0.065 4.545 4.480 0.000 0.000 0.252 461 M C 1.016 177.285 176.300 -0.052 0.000 1.143 461 M CA 0.314 55.558 55.300 -0.092 0.000 0.985 461 M CB 0.597 33.178 32.600 -0.032 0.000 1.489 461 M HN -0.086 nan 8.290 nan 0.000 0.484 462 E N 1.832 122.004 120.200 -0.046 0.000 2.130 462 E HA -0.129 4.222 4.350 0.000 0.000 0.196 462 E C 1.881 178.478 176.600 -0.005 0.000 0.998 462 E CA 1.915 58.308 56.400 -0.012 0.000 0.806 462 E CB 0.058 29.759 29.700 0.002 0.000 0.738 462 E HN 0.464 nan 8.360 nan 0.000 0.459 463 A N 0.210 123.021 122.820 -0.014 0.000 1.898 463 A HA -0.183 4.137 4.320 0.000 0.000 0.216 463 A C 2.173 179.753 177.584 -0.007 0.000 1.181 463 A CA 1.737 53.769 52.037 -0.008 0.000 0.620 463 A CB -0.786 18.208 19.000 -0.010 0.000 0.819 463 A HN 0.373 nan 8.150 nan 0.000 0.442 464 N N -0.541 118.151 118.700 -0.014 0.000 2.188 464 N HA -0.152 4.588 4.740 0.000 0.000 0.184 464 N C 1.866 177.358 175.510 -0.030 0.000 1.018 464 N CA 2.337 55.375 53.050 -0.020 0.000 0.858 464 N CB -0.292 38.177 38.487 -0.029 0.000 0.989 464 N HN 0.508 nan 8.380 nan 0.000 0.426 465 T N -1.803 112.733 114.554 -0.031 0.000 2.951 465 T HA -0.063 4.287 4.350 0.000 0.000 0.268 465 T C 1.689 176.379 174.700 -0.017 0.000 1.073 465 T CA 0.957 63.034 62.100 -0.037 0.000 1.134 465 T CB -0.272 68.564 68.868 -0.054 0.000 0.884 465 T HN 0.255 nan 8.240 nan 0.000 0.479 466 Q N 0.476 120.278 119.800 0.002 0.000 2.084 466 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 466 Q C 2.472 178.472 176.000 0.001 0.000 0.978 466 Q CA 1.453 57.263 55.803 0.011 0.000 0.844 466 Q CB -0.193 28.553 28.738 0.014 0.000 0.898 466 Q HN 0.412 nan 8.270 nan 0.000 0.426 467 K N 1.592 121.992 120.400 0.001 0.000 2.009 467 K HA -0.248 4.072 4.320 0.000 0.000 0.210 467 K C 1.778 178.385 176.600 0.011 0.000 1.049 467 K CA 1.858 58.151 56.287 0.009 0.000 0.929 467 K CB -0.194 32.316 32.500 0.016 0.000 0.714 467 K HN 0.260 nan 8.250 nan 0.000 0.440 468 E N 0.294 120.495 120.200 0.001 0.000 2.085 468 E HA -0.169 4.181 4.350 0.000 0.000 0.194 468 E C 2.236 178.819 176.600 -0.027 0.000 0.994 468 E CA 1.340 57.744 56.400 0.007 0.000 0.801 468 E CB -0.117 29.572 29.700 -0.017 0.000 0.743 468 E HN 0.407 nan 8.360 nan 0.000 0.453 469 I N 0.677 121.226 120.570 -0.035 0.000 2.252 469 I HA -0.231 3.939 4.170 0.000 0.000 0.245 469 I C 2.396 178.479 176.117 -0.057 0.000 1.102 469 I CA 1.352 62.621 61.300 -0.052 0.000 1.385 469 I CB -0.334 37.647 38.000 -0.033 0.000 1.064 469 I HN 0.166 nan 8.210 nan 0.000 0.414 470 T N 0.798 115.332 114.554 -0.034 0.000 2.777 470 T HA -0.117 4.233 4.350 0.000 0.000 0.266 470 T C 2.115 176.790 174.700 -0.042 0.000 1.040 470 T CA 1.347 63.428 62.100 -0.031 0.000 1.141 470 T CB -0.326 68.534 68.868 -0.013 0.000 0.868 470 T HN 0.459 nan 8.240 nan 0.000 0.444 471 A N 1.334 124.135 122.820 -0.032 0.000 1.883 471 A HA -0.045 4.275 4.320 0.000 0.000 0.217 471 A C 2.304 179.769 177.584 -0.198 0.000 1.186 471 A CA 1.378 53.395 52.037 -0.033 0.000 0.624 471 A CB -0.972 18.078 19.000 0.083 0.000 0.822 471 A HN 0.466 nan 8.150 nan 0.000 0.444 472 L N -0.957 120.088 121.223 -0.296 0.000 2.083 472 L HA -0.177 4.164 4.340 0.000 0.000 0.209 472 L C 2.526 179.270 176.870 -0.211 0.000 1.083 472 L CA 1.589 56.182 54.840 -0.410 0.000 0.752 472 L CB -0.243 41.626 42.059 -0.316 0.000 0.899 472 L HN 0.358 nan 8.230 nan 0.000 0.433 473 K N -0.378 119.948 120.400 -0.123 0.000 2.243 473 K HA -0.006 4.314 4.320 0.000 0.000 0.201 473 K C 2.058 178.637 176.600 -0.035 0.000 1.051 473 K CA 0.618 56.865 56.287 -0.066 0.000 0.970 473 K CB 0.028 32.497 32.500 -0.052 0.000 0.755 473 K HN 0.237 nan 8.250 nan 0.000 0.465 474 L N 0.550 121.748 121.223 -0.042 0.000 2.079 474 L HA -0.240 4.100 4.340 0.000 0.000 0.210 474 L C 2.027 178.899 176.870 0.003 0.000 1.081 474 L CA 0.979 55.807 54.840 -0.020 0.000 0.752 474 L CB -0.374 41.672 42.059 -0.022 0.000 0.896 474 L HN 0.276 nan 8.230 nan 0.000 0.433 475 C N -1.281 118.018 119.300 -0.001 0.000 2.697 475 C HA 0.102 4.562 4.460 0.000 0.000 0.267 475 C C 1.178 176.281 174.990 0.189 0.000 1.278 475 C CA -1.008 58.083 59.018 0.122 0.000 1.708 475 C CB -0.982 26.785 27.740 0.044 0.000 1.860 475 C HN 0.324 nan 8.230 nan 0.000 0.589 476 E N 0.574 120.820 120.200 0.078 0.000 2.829 476 E HA 0.284 4.634 4.350 0.000 0.000 0.264 476 E C 1.303 177.959 176.600 0.093 0.000 0.922 476 E CA 1.873 58.309 56.400 0.061 0.000 0.960 476 E CB -0.093 29.624 29.700 0.029 0.000 0.918 476 E HN 0.560 nan 8.360 nan 0.000 0.497 477 G N 3.256 112.090 108.800 0.057 0.000 2.436 477 G HA2 -0.291 3.670 3.960 0.000 0.000 0.204 477 G HA3 -0.291 3.670 3.960 0.000 0.000 0.204 477 G C -0.091 174.783 174.900 -0.043 0.000 1.026 477 G CA 0.036 45.141 45.100 0.008 0.000 0.658 477 G HN 0.773 nan 8.290 nan 0.000 0.499 478 H N 3.922 122.907 119.070 -0.142 0.000 2.886 478 H HA 0.405 4.961 4.556 0.000 0.000 0.329 478 H C -0.659 174.632 175.328 -0.062 0.000 1.044 478 H CA -0.149 55.795 56.048 -0.173 0.000 1.456 478 H CB 1.508 31.154 29.762 -0.192 0.000 1.464 478 H HN 0.135 nan 8.280 nan 0.000 0.573 479 P HA -0.049 nan 4.420 nan 0.000 0.237 479 P C -0.383 176.979 177.300 0.104 0.000 1.178 479 P CA 0.878 63.949 63.100 -0.048 0.000 0.766 479 P CB 0.359 31.972 31.700 -0.144 0.000 0.876 480 N N -0.429 118.499 118.700 0.380 0.000 2.275 480 N HA 0.251 4.991 4.740 0.000 0.000 0.236 480 N C -0.102 175.505 175.510 0.163 0.000 1.154 480 N CA -0.110 53.082 53.050 0.237 0.000 0.866 480 N CB 0.312 38.926 38.487 0.213 0.000 1.093 480 N HN 0.143 nan 8.380 nan 0.000 0.515 481 I N 0.420 121.106 120.570 0.193 0.000 2.498 481 I HA 0.224 4.394 4.170 0.000 0.000 0.290 481 I C -0.061 176.138 176.117 0.137 0.000 1.032 481 I CA -1.221 60.181 61.300 0.171 0.000 1.073 481 I CB 2.213 40.317 38.000 0.174 0.000 1.251 481 I HN -0.188 nan 8.210 nan 0.000 0.426 482 V N 5.829 125.837 119.914 0.156 0.000 2.720 482 V HA -0.079 4.041 4.120 0.000 0.000 0.307 482 V C 0.257 176.395 176.094 0.072 0.000 1.071 482 V CA 0.486 62.857 62.300 0.119 0.000 1.199 482 V CB 0.864 32.776 31.823 0.149 0.000 0.900 482 V HN 0.771 nan 8.190 nan 0.000 0.494 483 K N 5.959 126.406 120.400 0.078 0.000 2.201 483 K HA 0.456 4.777 4.320 0.000 0.000 0.278 483 K C -0.889 175.757 176.600 0.077 0.000 1.027 483 K CA -0.462 55.865 56.287 0.067 0.000 0.909 483 K CB 1.349 33.901 32.500 0.087 0.000 1.062 483 K HN 0.603 nan 8.250 nan 0.000 0.465 484 L N 5.841 127.086 121.223 0.036 0.000 2.268 484 L HA 0.210 4.551 4.340 0.000 0.000 0.289 484 L C 0.939 177.848 176.870 0.064 0.000 1.064 484 L CA 0.389 55.248 54.840 0.033 0.000 0.824 484 L CB 0.204 42.243 42.059 -0.034 0.000 1.202 484 L HN 0.945 nan 8.230 nan 0.000 0.433 485 H N 4.580 123.643 119.070 -0.011 0.000 2.260 485 H HA 0.038 4.594 4.556 0.000 0.000 0.304 485 H C -0.192 175.079 175.328 -0.094 0.000 1.059 485 H CA 1.484 57.508 56.048 -0.040 0.000 1.305 485 H CB 0.716 30.433 29.762 -0.075 0.000 1.388 485 H HN 0.793 nan 8.280 nan 0.000 0.496 486 E N -0.304 119.764 120.200 -0.220 0.000 2.460 486 E HA 0.511 4.861 4.350 0.000 0.000 0.277 486 E C -1.577 174.858 176.600 -0.274 0.000 1.010 486 E CA -1.005 55.196 56.400 -0.332 0.000 0.838 486 E CB 2.512 31.909 29.700 -0.505 0.000 1.448 486 E HN -0.006 nan 8.360 nan 0.000 0.462 487 V N 1.046 120.694 119.914 -0.443 0.000 2.588 487 V HA 0.516 4.636 4.120 0.000 0.000 0.304 487 V C -1.364 174.425 176.094 -0.509 0.000 1.042 487 V CA -0.616 61.492 62.300 -0.320 0.000 0.877 487 V CB 1.017 32.735 31.823 -0.176 0.000 0.996 487 V HN 0.545 nan 8.190 nan 0.000 0.425 488 F N 2.202 122.169 119.950 0.029 0.000 2.563 488 F HA 0.691 5.218 4.527 0.000 0.000 0.316 488 F C -0.043 175.808 175.800 0.084 0.000 1.076 488 F CA -0.631 57.442 58.000 0.122 0.000 0.921 488 F CB 1.952 41.012 39.000 0.100 0.000 1.209 488 F HN 0.469 nan 8.300 nan 0.000 0.462 489 H N -0.059 119.251 119.070 0.401 0.000 2.600 489 H HA 0.482 5.038 4.556 0.000 0.000 0.357 489 H C -1.227 174.293 175.328 0.320 0.000 1.106 489 H CA -0.909 55.325 56.048 0.311 0.000 1.193 489 H CB 1.587 31.447 29.762 0.163 0.000 1.594 489 H HN 0.592 nan 8.280 nan 0.000 0.526 490 D N 0.213 120.874 120.400 0.434 0.000 2.533 490 D HA 0.124 4.764 4.640 0.000 0.000 0.247 490 D C 0.612 177.027 176.300 0.192 0.000 1.056 490 D CA -0.850 53.330 54.000 0.301 0.000 1.054 490 D CB 0.955 41.948 40.800 0.322 0.000 1.400 490 D HN 0.467 nan 8.370 nan 0.000 0.533 491 Q N -0.701 119.170 119.800 0.118 0.000 2.297 491 Q HA -0.037 4.303 4.340 0.000 0.000 0.208 491 Q C 1.560 177.560 176.000 -0.001 0.000 0.981 491 Q CA 1.069 56.906 55.803 0.057 0.000 0.876 491 Q CB 0.001 28.760 28.738 0.035 0.000 0.921 491 Q HN 0.474 nan 8.270 nan 0.000 0.446 492 L N -1.112 120.079 121.223 -0.053 0.000 2.221 492 L HA 0.053 4.393 4.340 0.000 0.000 0.202 492 L C 0.492 177.163 176.870 -0.331 0.000 1.074 492 L CA 0.555 55.233 54.840 -0.271 0.000 0.795 492 L CB 0.297 42.074 42.059 -0.470 0.000 0.960 492 L HN 0.256 nan 8.230 nan 0.000 0.458 493 H N -1.396 117.651 119.070 -0.038 0.000 2.928 493 H HA 0.378 4.934 4.556 0.000 0.000 0.371 493 H C -0.868 174.272 175.328 -0.314 0.000 1.186 493 H CA -0.737 55.142 56.048 -0.281 0.000 1.134 493 H CB 1.846 31.220 29.762 -0.647 0.000 1.824 493 H HN -0.226 nan 8.280 nan 0.000 0.554 494 T N 2.542 116.919 114.554 -0.296 0.000 2.794 494 T HA 0.441 4.791 4.350 0.000 0.000 0.280 494 T C -0.265 174.105 174.700 -0.550 0.000 0.987 494 T CA -0.515 61.366 62.100 -0.366 0.000 0.993 494 T CB 0.066 68.748 68.868 -0.311 0.000 0.939 494 T HN 0.193 nan 8.240 nan 0.000 0.449 495 F N 2.878 122.675 119.950 -0.255 0.000 2.411 495 F HA 0.505 5.033 4.527 0.001 0.000 0.352 495 F C -0.314 175.364 175.800 -0.203 0.000 1.123 495 F CA -1.197 56.612 58.000 -0.319 0.000 1.044 495 F CB 0.904 39.577 39.000 -0.546 0.000 1.135 495 F HN 0.169 nan 8.300 nan 0.000 0.461 496 L N 4.894 126.078 121.223 -0.065 0.000 2.277 496 L HA 0.387 4.727 4.340 0.000 0.000 0.284 496 L C -0.382 176.479 176.870 -0.015 0.000 1.028 496 L CA -0.561 54.252 54.840 -0.045 0.000 0.835 496 L CB 1.223 43.243 42.059 -0.064 0.000 1.215 496 L HN 0.334 nan 8.230 nan 0.000 0.425 497 V N 4.908 124.828 119.914 0.011 0.000 2.387 497 V HA 0.326 4.446 4.120 0.000 0.000 0.260 497 V C 0.534 176.677 176.094 0.082 0.000 1.054 497 V CA -0.329 61.975 62.300 0.007 0.000 0.967 497 V CB 0.383 32.154 31.823 -0.087 0.000 1.036 497 V HN 0.580 nan 8.190 nan 0.000 0.481 498 M N 3.502 123.181 119.600 0.131 0.000 2.528 498 M HA 0.448 4.928 4.480 0.000 0.000 0.318 498 M C 0.356 176.829 176.300 0.288 0.000 1.195 498 M CA -0.812 54.591 55.300 0.172 0.000 1.000 498 M CB 1.265 33.938 32.600 0.122 0.000 1.615 498 M HN 0.822 nan 8.290 nan 0.000 0.469 499 E N 1.179 121.530 120.200 0.250 0.000 2.413 499 E HA 0.239 4.589 4.350 0.000 0.000 0.263 499 E C -1.039 175.635 176.600 0.125 0.000 1.015 499 E CA -0.279 56.243 56.400 0.203 0.000 0.916 499 E CB 0.840 30.614 29.700 0.124 0.000 0.947 499 E HN 0.596 nan 8.360 nan 0.000 0.440 500 L N 4.484 125.739 121.223 0.054 0.000 2.313 500 L HA 0.215 4.556 4.340 0.000 0.000 0.282 500 L C -0.717 176.172 176.870 0.031 0.000 1.092 500 L CA -0.535 54.330 54.840 0.042 0.000 0.831 500 L CB 0.328 42.385 42.059 -0.002 0.000 1.159 500 L HN 0.588 nan 8.230 nan 0.000 0.442 501 L N 5.145 126.400 121.223 0.053 0.000 2.276 501 L HA 0.356 4.696 4.340 0.000 0.000 0.286 501 L C 0.398 177.306 176.870 0.062 0.000 1.024 501 L CA -0.136 54.739 54.840 0.059 0.000 0.826 501 L CB 1.058 43.157 42.059 0.066 0.000 1.211 501 L HN 0.592 nan 8.230 nan 0.000 0.422 502 N N 1.668 120.404 118.700 0.059 0.000 2.214 502 N HA 0.071 4.811 4.740 0.000 0.000 0.214 502 N C 1.577 177.131 175.510 0.073 0.000 1.132 502 N CA 0.005 53.089 53.050 0.055 0.000 0.856 502 N CB 0.800 39.307 38.487 0.033 0.000 1.020 502 N HN 0.841 nan 8.380 nan 0.000 0.509 503 G N 0.195 109.066 108.800 0.118 0.000 2.813 503 G HA2 0.363 4.323 3.960 0.000 0.000 0.209 503 G HA3 0.363 4.323 3.960 0.000 0.000 0.209 503 G C 0.734 175.743 174.900 0.182 0.000 1.150 503 G CA 0.339 45.533 45.100 0.157 0.000 0.785 503 G HN 0.407 nan 8.290 nan 0.000 0.535 504 G N -0.418 108.476 108.800 0.157 0.000 2.712 504 G HA2 -0.132 3.828 3.960 0.000 0.000 0.683 504 G HA3 -0.132 3.828 3.960 0.000 0.000 0.683 504 G C -0.445 174.564 174.900 0.182 0.000 1.320 504 G CA -0.614 44.574 45.100 0.146 0.000 0.847 504 G HN 0.391 nan 8.290 nan 0.000 0.553 505 E N -0.327 119.953 120.200 0.133 0.000 2.374 505 E HA 0.333 4.683 4.350 0.000 0.000 0.260 505 E C 1.594 178.267 176.600 0.122 0.000 1.101 505 E CA -0.346 56.113 56.400 0.098 0.000 0.907 505 E CB 1.272 31.037 29.700 0.110 0.000 1.014 505 E HN 0.602 nan 8.360 nan 0.000 0.427 506 L N 1.852 123.056 121.223 -0.032 0.000 1.997 506 L HA -0.248 4.092 4.340 0.000 0.000 0.216 506 L C 1.621 178.440 176.870 -0.085 0.000 1.074 506 L CA 1.964 56.732 54.840 -0.120 0.000 0.763 506 L CB -0.444 41.353 42.059 -0.435 0.000 0.890 506 L HN 0.576 nan 8.230 nan 0.000 0.434 507 F N -0.263 119.723 119.950 0.060 0.000 2.558 507 F HA -0.011 4.516 4.527 0.001 0.000 0.298 507 F C 2.385 178.188 175.800 0.005 0.000 1.119 507 F CA 0.587 58.595 58.000 0.013 0.000 1.451 507 F CB -0.415 38.601 39.000 0.027 0.000 1.091 507 F HN 0.178 nan 8.300 nan 0.000 0.563 508 E N -0.051 120.258 120.200 0.181 0.000 2.152 508 E HA -0.082 4.268 4.350 0.000 0.000 0.192 508 E C 2.356 178.988 176.600 0.054 0.000 0.983 508 E CA 0.515 56.978 56.400 0.106 0.000 0.818 508 E CB -0.162 29.595 29.700 0.095 0.000 0.758 508 E HN 0.282 nan 8.360 nan 0.000 0.467 509 R N 0.440 120.974 120.500 0.056 0.000 2.090 509 R HA 0.047 4.387 4.340 0.000 0.000 0.228 509 R C 2.468 178.713 176.300 -0.091 0.000 1.110 509 R CA 0.486 56.560 56.100 -0.044 0.000 0.973 509 R CB -0.439 29.780 30.300 -0.134 0.000 0.869 509 R HN 0.240 nan 8.270 nan 0.000 0.440 510 I N 0.838 121.342 120.570 -0.110 0.000 2.202 510 I HA -0.278 3.893 4.170 0.000 0.000 0.242 510 I C 2.578 178.607 176.117 -0.146 0.000 1.091 510 I CA 1.209 62.344 61.300 -0.274 0.000 1.368 510 I CB -0.321 37.438 38.000 -0.401 0.000 1.058 510 I HN 0.101 nan 8.210 nan 0.000 0.410 511 K N 1.557 121.936 120.400 -0.036 0.000 2.160 511 K HA -0.226 4.094 4.320 0.000 0.000 0.206 511 K C 1.557 178.144 176.600 -0.022 0.000 1.047 511 K CA 1.652 57.930 56.287 -0.014 0.000 0.930 511 K CB 0.026 32.536 32.500 0.017 0.000 0.720 511 K HN -0.012 nan 8.250 nan 0.000 0.450 512 K N 1.007 121.389 120.400 -0.029 0.000 2.577 512 K HA 0.067 4.388 4.320 0.000 0.000 0.210 512 K C -1.061 175.524 176.600 -0.026 0.000 1.048 512 K CA -0.247 56.026 56.287 -0.024 0.000 1.188 512 K CB 0.429 32.915 32.500 -0.024 0.000 0.910 512 K HN 0.215 nan 8.250 nan 0.000 0.483 513 K N -1.977 118.410 120.400 -0.023 0.000 2.477 513 K HA 0.341 4.661 4.320 0.000 0.000 0.255 513 K C 0.010 176.634 176.600 0.040 0.000 0.952 513 K CA -0.954 55.337 56.287 0.007 0.000 0.826 513 K CB 1.579 34.086 32.500 0.012 0.000 1.331 513 K HN -0.339 nan 8.250 nan 0.000 0.437 514 K N 0.514 120.954 120.400 0.067 0.000 2.242 514 K HA 0.060 4.380 4.320 0.000 0.000 0.200 514 K C -0.452 176.227 176.600 0.132 0.000 1.050 514 K CA 1.034 57.368 56.287 0.078 0.000 0.981 514 K CB -0.087 32.451 32.500 0.063 0.000 0.795 514 K HN 0.749 nan 8.250 nan 0.000 0.477 515 H N -0.669 118.440 119.070 0.066 0.000 2.638 515 H HA 0.375 4.931 4.556 0.000 0.000 0.317 515 H C -1.849 173.580 175.328 0.168 0.000 1.006 515 H CA -0.856 55.240 56.048 0.080 0.000 1.222 515 H CB 0.280 30.062 29.762 0.034 0.000 1.419 515 H HN -0.066 nan 8.280 nan 0.000 0.489 516 F N 5.557 125.328 119.950 -0.298 0.000 2.577 516 F HA 0.388 4.915 4.527 0.000 0.000 0.344 516 F C -0.854 174.785 175.800 -0.269 0.000 1.145 516 F CA -0.541 57.352 58.000 -0.179 0.000 0.996 516 F CB 0.884 39.847 39.000 -0.061 0.000 1.248 516 F HN 0.552 nan 8.300 nan 0.000 0.447 517 S N 3.135 118.449 115.700 -0.643 0.000 2.747 517 S HA 0.410 4.881 4.470 0.000 0.000 0.300 517 S C 0.820 175.132 174.600 -0.481 0.000 1.121 517 S CA -0.655 57.255 58.200 -0.482 0.000 0.995 517 S CB 1.487 64.553 63.200 -0.223 0.000 1.113 517 S HN 0.672 nan 8.310 nan 0.000 0.547 518 E N 0.420 120.494 120.200 -0.210 0.000 2.219 518 E HA -0.163 4.187 4.350 0.000 0.000 0.198 518 E C 1.955 178.475 176.600 -0.133 0.000 0.998 518 E CA 1.726 58.120 56.400 -0.010 0.000 0.818 518 E CB -0.450 29.373 29.700 0.205 0.000 0.741 518 E HN 0.892 nan 8.360 nan 0.000 0.477 519 T N -1.495 112.954 114.554 -0.174 0.000 2.896 519 T HA -0.085 4.265 4.350 0.000 0.000 0.263 519 T C 1.688 176.298 174.700 -0.150 0.000 1.050 519 T CA 0.918 62.904 62.100 -0.189 0.000 1.140 519 T CB 0.021 68.814 68.868 -0.125 0.000 0.877 519 T HN 0.048 nan 8.240 nan 0.000 0.457 520 E N 1.633 121.736 120.200 -0.162 0.000 2.017 520 E HA 0.114 4.464 4.350 0.000 0.000 0.193 520 E C 2.671 179.286 176.600 0.023 0.000 0.997 520 E CA 1.230 57.596 56.400 -0.056 0.000 0.804 520 E CB -0.567 29.097 29.700 -0.061 0.000 0.757 520 E HN 0.628 nan 8.360 nan 0.000 0.448 521 A N 0.567 123.272 122.820 -0.192 0.000 1.948 521 A HA -0.276 4.045 4.320 0.000 0.000 0.220 521 A C 2.274 179.953 177.584 0.159 0.000 1.177 521 A CA 2.078 54.176 52.037 0.102 0.000 0.636 521 A CB -0.808 18.238 19.000 0.077 0.000 0.815 521 A HN 0.244 nan 8.150 nan 0.000 0.449 522 S N -2.431 113.202 115.700 -0.112 0.000 2.406 522 S HA -0.137 4.333 4.470 0.000 0.000 0.228 522 S C 1.839 176.358 174.600 -0.136 0.000 1.020 522 S CA 1.263 59.198 58.200 -0.442 0.000 0.965 522 S CB -0.495 62.029 63.200 -1.128 0.000 0.798 522 S HN 0.655 nan 8.310 nan 0.000 0.488 523 Y N 1.891 122.103 120.300 -0.147 0.000 2.200 523 Y HA 0.002 4.553 4.550 0.000 0.000 0.290 523 Y C 1.810 177.715 175.900 0.008 0.000 1.137 523 Y CA 1.591 59.652 58.100 -0.065 0.000 1.163 523 Y CB -0.334 38.104 38.460 -0.036 0.000 0.988 523 Y HN 0.284 nan 8.280 nan 0.000 0.518 524 I N -0.776 119.859 120.570 0.108 0.000 2.202 524 I HA -0.325 3.845 4.170 0.000 0.000 0.242 524 I C 2.384 178.498 176.117 -0.005 0.000 1.091 524 I CA 1.662 62.998 61.300 0.060 0.000 1.368 524 I CB -0.375 37.733 38.000 0.180 0.000 1.058 524 I HN 0.296 nan 8.210 nan 0.000 0.410 525 M N 0.760 120.396 119.600 0.061 0.000 2.202 525 M HA -0.174 4.306 4.480 0.000 0.000 0.262 525 M C 2.231 178.541 176.300 0.017 0.000 1.063 525 M CA 1.737 57.084 55.300 0.079 0.000 1.097 525 M CB -0.469 32.271 32.600 0.233 0.000 1.382 525 M HN -0.007 nan 8.290 nan 0.000 0.413 526 R N -0.281 120.192 120.500 -0.044 0.000 2.073 526 R HA -0.141 4.199 4.340 0.000 0.000 0.234 526 R C 2.166 178.414 176.300 -0.087 0.000 1.134 526 R CA 1.787 57.841 56.100 -0.077 0.000 0.952 526 R CB -0.322 29.895 30.300 -0.138 0.000 0.850 526 R HN 0.443 nan 8.270 nan 0.000 0.433 527 K N 0.608 120.924 120.400 -0.140 0.000 2.032 527 K HA -0.142 4.178 4.320 0.000 0.000 0.209 527 K C 2.189 178.767 176.600 -0.037 0.000 1.048 527 K CA 1.343 57.576 56.287 -0.090 0.000 0.927 527 K CB -0.270 32.149 32.500 -0.134 0.000 0.712 527 K HN 0.152 nan 8.250 nan 0.000 0.441 528 L N 0.786 121.971 121.223 -0.063 0.000 2.046 528 L HA -0.187 4.153 4.340 0.000 0.000 0.208 528 L C 2.465 179.287 176.870 -0.079 0.000 1.077 528 L CA 0.921 55.713 54.840 -0.079 0.000 0.747 528 L CB -0.606 41.410 42.059 -0.072 0.000 0.896 528 L HN -0.004 nan 8.230 nan 0.000 0.432 529 V N -0.828 119.058 119.914 -0.047 0.000 2.358 529 V HA -0.282 3.838 4.120 0.000 0.000 0.246 529 V C 2.750 178.814 176.094 -0.049 0.000 1.047 529 V CA 1.992 64.266 62.300 -0.043 0.000 1.035 529 V CB -0.216 31.602 31.823 -0.010 0.000 0.658 529 V HN 0.493 nan 8.190 nan 0.000 0.452 530 S N -0.027 115.665 115.700 -0.014 0.000 2.368 530 S HA -0.186 4.284 4.470 0.000 0.000 0.225 530 S C 2.138 176.726 174.600 -0.019 0.000 1.030 530 S CA 1.728 59.961 58.200 0.054 0.000 0.999 530 S CB -0.315 62.970 63.200 0.141 0.000 0.844 530 S HN 0.600 nan 8.310 nan 0.000 0.459 531 A N 0.835 123.516 122.820 -0.232 0.000 1.877 531 A HA 0.008 4.328 4.320 0.000 0.000 0.216 531 A C 2.383 179.791 177.584 -0.293 0.000 1.186 531 A CA 1.825 53.478 52.037 -0.639 0.000 0.620 531 A CB -1.124 17.608 19.000 -0.445 0.000 0.822 531 A HN 0.468 nan 8.150 nan 0.000 0.443 532 V N -0.514 119.265 119.914 -0.224 0.000 2.343 532 V HA -0.210 3.911 4.120 0.000 0.000 0.247 532 V C 2.798 178.655 176.094 -0.395 0.000 1.051 532 V CA 2.274 64.396 62.300 -0.296 0.000 1.036 532 V CB -0.750 30.914 31.823 -0.265 0.000 0.654 532 V HN 0.647 nan 8.190 nan 0.000 0.451 533 S N -0.781 114.792 115.700 -0.213 0.000 2.370 533 S HA -0.308 4.163 4.470 0.000 0.000 0.226 533 S C 2.093 176.682 174.600 -0.017 0.000 1.033 533 S CA 2.203 60.338 58.200 -0.109 0.000 1.011 533 S CB -0.410 62.776 63.200 -0.024 0.000 0.852 533 S HN 0.841 nan 8.310 nan 0.000 0.457 534 H N 0.773 119.797 119.070 -0.078 0.000 2.387 534 H HA 0.050 4.606 4.556 0.000 0.000 0.299 534 H C 2.037 177.375 175.328 0.017 0.000 1.090 534 H CA 2.230 58.276 56.048 -0.003 0.000 1.332 534 H CB -0.326 29.458 29.762 0.037 0.000 1.386 534 H HN 0.401 nan 8.280 nan 0.000 0.516 535 M N -0.767 118.762 119.600 -0.119 0.000 2.065 535 M HA -0.200 4.280 4.480 0.000 0.000 0.259 535 M C 2.149 178.504 176.300 0.092 0.000 1.069 535 M CA 2.151 57.428 55.300 -0.037 0.000 1.110 535 M CB -0.518 32.136 32.600 0.089 0.000 1.328 535 M HN 0.533 nan 8.290 nan 0.000 0.405 536 H N -1.036 118.046 119.070 0.019 0.000 2.421 536 H HA -0.157 4.399 4.556 0.000 0.000 0.298 536 H C 1.723 177.078 175.328 0.045 0.000 1.087 536 H CA 0.988 57.070 56.048 0.058 0.000 1.330 536 H CB -0.115 29.674 29.762 0.045 0.000 1.388 536 H HN 0.396 nan 8.280 nan 0.000 0.526 537 D N 0.901 121.369 120.400 0.112 0.000 2.218 537 D HA -0.120 4.520 4.640 0.000 0.000 0.204 537 D C 1.910 178.215 176.300 0.008 0.000 0.976 537 D CA 1.035 55.069 54.000 0.056 0.000 0.853 537 D CB 0.145 40.974 40.800 0.048 0.000 0.939 537 D HN 0.315 nan 8.370 nan 0.000 0.481 538 V N -3.824 116.054 119.914 -0.059 0.000 3.542 538 V HA 0.519 4.639 4.120 0.000 0.000 0.296 538 V C 1.175 177.276 176.094 0.011 0.000 1.364 538 V CA 0.348 62.614 62.300 -0.057 0.000 1.118 538 V CB -0.156 31.573 31.823 -0.156 0.000 0.972 538 V HN 0.222 nan 8.190 nan 0.000 0.430 539 G N 0.080 108.931 108.800 0.084 0.000 2.203 539 G HA2 -0.132 3.829 3.960 0.000 0.000 0.231 539 G HA3 -0.132 3.829 3.960 0.000 0.000 0.231 539 G C -0.305 174.719 174.900 0.206 0.000 1.058 539 G CA 0.003 45.177 45.100 0.123 0.000 0.781 539 G HN 1.007 nan 8.290 nan 0.000 0.496 540 V N 0.232 120.315 119.914 0.283 0.000 2.577 540 V HA 0.741 4.862 4.120 0.000 0.000 0.303 540 V C 0.478 176.800 176.094 0.381 0.000 1.042 540 V CA -0.433 62.061 62.300 0.323 0.000 0.872 540 V CB 2.044 34.012 31.823 0.242 0.000 0.998 540 V HN 1.152 nan 8.190 nan 0.000 0.423 541 V N 1.167 121.265 119.914 0.306 0.000 2.513 541 V HA 0.536 4.656 4.120 0.000 0.000 0.299 541 V C 0.927 177.148 176.094 0.212 0.000 1.035 541 V CA -0.313 62.098 62.300 0.186 0.000 0.889 541 V CB 1.520 33.242 31.823 -0.169 0.000 0.988 541 V HN 0.909 nan 8.190 nan 0.000 0.440 542 H N 4.249 123.380 119.070 0.102 0.000 2.355 542 H HA 0.121 4.678 4.556 0.000 0.000 0.303 542 H C 1.453 176.797 175.328 0.026 0.000 1.061 542 H CA 1.988 58.019 56.048 -0.030 0.000 1.368 542 H CB 0.359 30.005 29.762 -0.193 0.000 1.412 542 H HN 0.882 nan 8.280 nan 0.000 0.523 543 R N -0.468 120.183 120.500 0.252 0.000 3.922 543 R HA -0.188 4.152 4.340 0.000 0.000 0.447 543 R C -0.543 175.888 176.300 0.220 0.000 1.035 543 R CA 1.195 57.412 56.100 0.195 0.000 1.289 543 R CB -1.568 28.803 30.300 0.118 0.000 1.906 543 R HN 0.354 nan 8.270 nan 0.000 0.540 544 D N -0.006 120.632 120.400 0.396 0.000 3.216 544 D HA 0.185 4.825 4.640 0.000 0.000 0.348 544 D C -0.525 175.891 176.300 0.193 0.000 1.407 544 D CA -0.225 53.927 54.000 0.254 0.000 0.744 544 D CB 0.316 41.264 40.800 0.247 0.000 1.264 544 D HN 0.144 nan 8.370 nan 0.000 0.543 545 L N 1.413 122.631 121.223 -0.008 0.000 2.727 545 L HA 0.272 4.612 4.340 0.000 0.000 0.237 545 L C 0.870 177.544 176.870 -0.328 0.000 1.370 545 L CA -0.017 54.653 54.840 -0.285 0.000 1.248 545 L CB -0.350 41.547 42.059 -0.271 0.000 1.556 545 L HN -0.152 nan 8.230 nan 0.000 0.420 546 K N 0.779 120.905 120.400 -0.457 0.000 2.180 546 K HA 0.116 4.436 4.320 0.000 0.000 0.251 546 K C -1.343 175.086 176.600 -0.286 0.000 1.014 546 K CA -1.475 54.404 56.287 -0.681 0.000 0.913 546 K CB 0.365 32.537 32.500 -0.547 0.000 1.008 546 K HN -0.109 nan 8.250 nan 0.000 0.490 547 P HA -0.234 nan 4.420 nan 0.000 0.218 547 P C 0.724 178.037 177.300 0.021 0.000 1.148 547 P CA 1.355 64.487 63.100 0.054 0.000 0.822 547 P CB 0.082 31.995 31.700 0.354 0.000 0.784 548 E N -0.655 119.556 120.200 0.018 0.000 2.482 548 E HA -0.090 4.260 4.350 0.000 0.000 0.196 548 E C 0.681 177.286 176.600 0.008 0.000 1.047 548 E CA 0.713 57.145 56.400 0.054 0.000 0.869 548 E CB -1.012 28.750 29.700 0.103 0.000 0.836 548 E HN 0.385 nan 8.360 nan 0.000 0.520 549 N N 0.645 119.319 118.700 -0.043 0.000 2.276 549 N HA 0.188 4.928 4.740 0.000 0.000 0.212 549 N C -0.730 174.726 175.510 -0.091 0.000 1.127 549 N CA -0.175 52.850 53.050 -0.042 0.000 0.834 549 N CB 0.373 38.836 38.487 -0.041 0.000 1.014 549 N HN 0.069 nan 8.380 nan 0.000 0.491 550 L N 1.559 122.714 121.223 -0.113 0.000 2.342 550 L HA 0.512 4.852 4.340 0.000 0.000 0.276 550 L C -1.148 175.598 176.870 -0.206 0.000 0.997 550 L CA -0.664 54.064 54.840 -0.186 0.000 0.838 550 L CB 1.168 43.082 42.059 -0.241 0.000 1.224 550 L HN -0.106 nan 8.230 nan 0.000 0.416 551 L N 2.592 123.693 121.223 -0.205 0.000 2.370 551 L HA 0.599 4.939 4.340 0.000 0.000 0.266 551 L C -0.507 176.221 176.870 -0.237 0.000 1.002 551 L CA -0.068 54.681 54.840 -0.152 0.000 0.818 551 L CB 2.098 44.147 42.059 -0.017 0.000 1.325 551 L HN 0.169 nan 8.230 nan 0.000 0.418 552 F N -0.595 119.361 119.950 0.009 0.000 2.377 552 F HA 0.307 4.834 4.527 0.000 0.000 0.328 552 F C 1.678 177.491 175.800 0.020 0.000 1.094 552 F CA -0.053 57.957 58.000 0.015 0.000 1.093 552 F CB 1.421 40.428 39.000 0.011 0.000 1.214 552 F HN 0.695 nan 8.300 nan 0.000 0.518 553 T N -2.411 112.278 114.554 0.224 0.000 2.904 553 T HA 0.023 4.373 4.350 0.000 0.000 0.267 553 T C -0.105 174.655 174.700 0.100 0.000 1.059 553 T CA 1.268 63.443 62.100 0.125 0.000 1.137 553 T CB -0.543 68.384 68.868 0.098 0.000 0.879 553 T HN 0.622 nan 8.240 nan 0.000 0.467 560 E N 1.721 122.087 120.200 0.276 0.000 2.180 560 E HA 0.335 4.685 4.350 0.000 0.000 0.283 560 E C -0.235 176.481 176.600 0.194 0.000 1.061 560 E CA 0.056 56.574 56.400 0.197 0.000 0.861 560 E CB 2.430 32.200 29.700 0.117 0.000 1.056 560 E HN 0.347 nan 8.360 nan 0.000 0.407 561 I N 2.516 123.107 120.570 0.035 0.000 2.664 561 I HA 0.229 4.399 4.170 0.000 0.000 0.308 561 I C -0.316 175.715 176.117 -0.144 0.000 0.984 561 I CA -0.498 60.637 61.300 -0.275 0.000 1.213 561 I CB 0.770 38.463 38.000 -0.511 0.000 1.379 561 I HN 0.067 nan 8.210 nan 0.000 0.501 562 K N 7.133 127.429 120.400 -0.175 0.000 2.501 562 K HA 0.485 4.805 4.320 0.000 0.000 0.252 562 K C -1.283 175.284 176.600 -0.055 0.000 0.934 562 K CA -0.558 55.698 56.287 -0.052 0.000 0.797 562 K CB 2.285 34.788 32.500 0.004 0.000 1.270 562 K HN 0.524 nan 8.250 nan 0.000 0.431 563 I N 4.839 125.413 120.570 0.007 0.000 2.365 563 I HA 0.363 4.534 4.170 0.000 0.000 0.291 563 I C 0.758 176.982 176.117 0.179 0.000 1.004 563 I CA -0.619 60.685 61.300 0.007 0.000 1.311 563 I CB 0.652 38.626 38.000 -0.045 0.000 1.401 563 I HN 0.516 nan 8.210 nan 0.000 0.491 564 I N 1.529 122.182 120.570 0.138 0.000 3.294 564 I HA 0.622 4.792 4.170 0.000 0.000 0.311 564 I C -0.723 175.541 176.117 0.245 0.000 1.111 564 I CA -0.785 60.666 61.300 0.252 0.000 0.976 564 I CB 1.914 40.002 38.000 0.146 0.000 1.260 564 I HN 0.498 nan 8.210 nan 0.000 0.474 565 D N 1.220 121.775 120.400 0.259 0.000 3.729 565 D HA -0.210 4.430 4.640 0.000 0.000 0.242 565 D C -0.728 175.539 176.300 -0.055 0.000 1.091 565 D CA 0.643 54.720 54.000 0.130 0.000 1.096 565 D CB -0.732 40.119 40.800 0.085 0.000 0.901 565 D HN 0.556 nan 8.370 nan 0.000 0.416 566 F N 0.237 120.117 119.950 -0.118 0.000 2.660 566 F HA 0.346 4.873 4.527 0.001 0.000 0.297 566 F C 2.259 177.919 175.800 -0.232 0.000 1.132 566 F CA 0.251 58.110 58.000 -0.235 0.000 1.372 566 F CB 0.458 39.394 39.000 -0.105 0.000 1.003 566 F HN 0.348 nan 8.300 nan 0.000 0.524 567 G N -0.589 108.094 108.800 -0.194 0.000 2.471 567 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 567 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 567 G C 1.145 175.740 174.900 -0.510 0.000 1.125 567 G CA 0.658 45.526 45.100 -0.387 0.000 0.775 567 G HN 0.341 nan 8.290 nan 0.000 0.548 568 F N 0.990 120.884 119.950 -0.093 0.000 2.678 568 F HA 0.568 5.095 4.527 0.000 0.000 0.305 568 F C 1.702 177.466 175.800 -0.060 0.000 1.090 568 F CA -1.031 56.929 58.000 -0.065 0.000 1.272 568 F CB -0.058 38.905 39.000 -0.062 0.000 1.060 568 F HN 0.130 nan 8.300 nan 0.000 0.576 569 A N 1.391 124.236 122.820 0.042 0.000 2.577 569 A HA 0.319 4.640 4.320 0.000 0.000 0.233 569 A C 0.603 178.269 177.584 0.137 0.000 1.076 569 A CA 0.162 52.252 52.037 0.088 0.000 0.767 569 A CB 0.283 19.385 19.000 0.170 0.000 1.017 569 A HN 0.203 nan 8.150 nan 0.000 0.511 570 R N 0.139 120.749 120.500 0.184 0.000 2.750 570 R HA 0.577 4.918 4.340 0.000 0.000 0.281 570 R C -1.099 175.382 176.300 0.301 0.000 0.972 570 R CA -0.596 55.639 56.100 0.226 0.000 0.912 570 R CB 1.439 31.901 30.300 0.270 0.000 1.187 570 R HN 0.702 nan 8.270 nan 0.000 0.464 571 L N 1.444 122.768 121.223 0.167 0.000 2.344 571 L HA 0.474 4.814 4.340 0.000 0.000 0.272 571 L C 0.635 177.357 176.870 -0.246 0.000 1.035 571 L CA -0.828 54.044 54.840 0.053 0.000 0.807 571 L CB 1.266 43.329 42.059 0.007 0.000 1.237 571 L HN 0.300 nan 8.230 nan 0.000 0.442 572 K N 2.791 122.913 120.400 -0.463 0.000 2.349 572 K HA 0.285 4.605 4.320 0.000 0.000 0.288 572 K C -2.266 174.070 176.600 -0.439 0.000 1.058 572 K CA -1.396 54.342 56.287 -0.916 0.000 0.953 572 K CB 0.796 32.910 32.500 -0.643 0.000 0.997 572 K HN 0.253 nan 8.250 nan 0.000 0.477 573 P HA 0.193 nan 4.420 nan 0.000 0.271 573 P C -2.291 174.921 177.300 -0.148 0.000 1.216 573 P CA -0.916 62.066 63.100 -0.197 0.000 0.776 573 P CB -0.064 31.546 31.700 -0.150 0.000 0.881 598 G N 0.092 108.924 108.800 0.053 0.000 3.284 598 G HA2 -0.045 3.915 3.960 0.000 0.000 0.236 598 G HA3 -0.045 3.915 3.960 0.000 0.000 0.236 598 G C -0.122 174.810 174.900 0.054 0.000 1.158 598 G CA -0.114 45.001 45.100 0.025 0.000 0.774 598 G HN 0.421 nan 8.290 nan 0.000 0.545 599 Y N 2.068 122.354 120.300 -0.022 0.000 2.683 599 Y HA 0.301 4.851 4.550 0.000 0.000 0.355 599 Y C -0.617 175.260 175.900 -0.038 0.000 1.199 599 Y CA -0.852 57.235 58.100 -0.022 0.000 1.654 599 Y CB 0.137 38.584 38.460 -0.022 0.000 1.361 599 Y HN 0.033 nan 8.280 nan 0.000 0.493 600 D N 4.224 124.424 120.400 -0.334 0.000 2.542 600 D HA 0.166 4.807 4.640 0.000 0.000 0.252 600 D C 0.249 176.358 176.300 -0.318 0.000 1.222 600 D CA -0.373 53.469 54.000 -0.264 0.000 0.895 600 D CB 1.055 41.781 40.800 -0.124 0.000 1.207 600 D HN 0.655 nan 8.370 nan 0.000 0.558 601 E N 0.915 120.879 120.200 -0.395 0.000 2.427 601 E HA -0.075 4.275 4.350 0.000 0.000 0.196 601 E C 1.463 178.011 176.600 -0.088 0.000 1.028 601 E CA 0.467 56.605 56.400 -0.437 0.000 0.864 601 E CB 0.303 29.657 29.700 -0.576 0.000 0.813 601 E HN 0.466 nan 8.360 nan 0.000 0.514 602 S N -0.242 115.453 115.700 -0.009 0.000 2.470 602 S HA -0.076 4.394 4.470 0.000 0.000 0.225 602 S C 2.120 176.841 174.600 0.203 0.000 1.006 602 S CA 0.150 58.415 58.200 0.109 0.000 0.934 602 S CB -0.317 62.948 63.200 0.109 0.000 0.778 602 S HN 0.267 nan 8.310 nan 0.000 0.517 603 C N 2.381 121.795 119.300 0.190 0.000 2.413 603 C HA -0.075 4.385 4.460 0.000 0.000 0.276 603 C C 2.495 177.643 174.990 0.264 0.000 1.248 603 C CA 1.109 60.310 59.018 0.305 0.000 1.742 603 C CB -1.216 26.675 27.740 0.252 0.000 2.017 603 C HN 0.579 nan 8.230 nan 0.000 0.481 604 D N 0.358 120.890 120.400 0.220 0.000 2.149 604 D HA -0.034 4.606 4.640 0.000 0.000 0.201 604 D C 1.947 178.342 176.300 0.158 0.000 0.972 604 D CA 0.815 54.934 54.000 0.198 0.000 0.835 604 D CB -0.369 40.576 40.800 0.241 0.000 0.966 604 D HN 0.266 nan 8.370 nan 0.000 0.476 605 L N -0.574 120.756 121.223 0.180 0.000 2.056 605 L HA -0.069 4.271 4.340 0.000 0.000 0.207 605 L C 2.124 179.058 176.870 0.105 0.000 1.078 605 L CA 1.063 55.979 54.840 0.128 0.000 0.749 605 L CB -0.607 41.534 42.059 0.137 0.000 0.901 605 L HN 0.178 nan 8.230 nan 0.000 0.433 606 W N 0.005 121.270 121.300 -0.058 0.000 2.358 606 W HA -0.220 4.440 4.660 0.000 0.000 0.303 606 W C 2.641 179.020 176.519 -0.232 0.000 1.208 606 W CA 1.838 59.073 57.345 -0.183 0.000 1.274 606 W CB -0.106 29.147 29.460 -0.345 0.000 1.138 606 W HN 0.029 nan 8.180 nan 0.000 0.515 607 S N 0.888 116.634 115.700 0.076 0.000 2.368 607 S HA -0.215 4.255 4.470 0.000 0.000 0.225 607 S C 1.854 176.433 174.600 -0.035 0.000 1.030 607 S CA 1.604 59.852 58.200 0.079 0.000 0.999 607 S CB -0.748 62.643 63.200 0.318 0.000 0.844 607 S HN 0.291 nan 8.310 nan 0.000 0.459 608 L N 1.156 122.359 121.223 -0.032 0.000 2.017 608 L HA -0.090 4.251 4.340 0.000 0.000 0.208 608 L C 2.842 179.661 176.870 -0.086 0.000 1.073 608 L CA 1.315 56.133 54.840 -0.035 0.000 0.745 608 L CB -1.293 40.758 42.059 -0.014 0.000 0.894 608 L HN 0.430 nan 8.230 nan 0.000 0.432 609 G N -0.301 108.385 108.800 -0.190 0.000 2.440 609 G HA2 -0.207 3.754 3.960 0.000 0.000 0.218 609 G HA3 -0.207 3.754 3.960 0.000 0.000 0.218 609 G C 1.596 176.321 174.900 -0.292 0.000 1.154 609 G CA 0.988 45.934 45.100 -0.255 0.000 0.767 609 G HN 0.197 nan 8.290 nan 0.000 0.552 610 V N 0.988 120.604 119.914 -0.496 0.000 2.343 610 V HA -0.146 3.974 4.120 0.000 0.000 0.247 610 V C 2.776 178.842 176.094 -0.047 0.000 1.051 610 V CA 1.607 63.633 62.300 -0.457 0.000 1.036 610 V CB -0.353 30.978 31.823 -0.820 0.000 0.654 610 V HN 0.387 nan 8.190 nan 0.000 0.451 611 I N -0.786 119.815 120.570 0.052 0.000 2.315 611 I HA -0.227 3.944 4.170 0.000 0.000 0.248 611 I C 2.341 178.593 176.117 0.224 0.000 1.117 611 I CA 1.307 62.730 61.300 0.204 0.000 1.404 611 I CB -0.238 37.843 38.000 0.136 0.000 1.071 611 I HN 0.257 nan 8.210 nan 0.000 0.419 612 L N -0.379 120.927 121.223 0.138 0.000 2.017 612 L HA -0.284 4.057 4.340 0.000 0.000 0.208 612 L C 2.703 179.708 176.870 0.226 0.000 1.073 612 L CA 1.764 56.694 54.840 0.150 0.000 0.745 612 L CB -0.481 41.609 42.059 0.051 0.000 0.894 612 L HN 0.241 nan 8.230 nan 0.000 0.432 613 Y N 0.955 121.319 120.300 0.105 0.000 2.040 613 Y HA -0.374 4.176 4.550 0.000 0.000 0.275 613 Y C 2.624 178.679 175.900 0.259 0.000 1.171 613 Y CA 2.684 60.939 58.100 0.258 0.000 1.123 613 Y CB -0.712 37.789 38.460 0.068 0.000 0.963 613 Y HN 0.172 nan 8.280 nan 0.000 0.493 614 T N 0.786 115.626 114.554 0.477 0.000 2.821 614 T HA -0.197 4.154 4.350 0.000 0.000 0.267 614 T C 2.055 176.930 174.700 0.291 0.000 1.046 614 T CA 1.457 63.736 62.100 0.299 0.000 1.139 614 T CB -0.332 68.619 68.868 0.139 0.000 0.871 614 T HN 0.357 nan 8.240 nan 0.000 0.454 615 M N 0.555 120.430 119.600 0.458 0.000 2.144 615 M HA -0.051 4.430 4.480 0.000 0.000 0.260 615 M C 1.870 178.381 176.300 0.352 0.000 1.067 615 M CA 1.602 57.191 55.300 0.483 0.000 1.095 615 M CB -0.382 32.444 32.600 0.377 0.000 1.365 615 M HN 0.269 nan 8.290 nan 0.000 0.406 616 L N -1.350 119.949 121.223 0.126 0.000 2.446 616 L HA -0.043 4.297 4.340 0.000 0.000 0.219 616 L C 2.129 178.727 176.870 -0.453 0.000 1.116 616 L CA 0.812 55.593 54.840 -0.099 0.000 0.844 616 L CB -0.156 41.821 42.059 -0.136 0.000 0.970 616 L HN 0.373 nan 8.230 nan 0.000 0.457 617 S N -2.433 112.959 115.700 -0.514 0.000 2.727 617 S HA 0.228 4.698 4.470 0.000 0.000 0.249 617 S C 1.443 175.852 174.600 -0.318 0.000 1.079 617 S CA 0.512 58.265 58.200 -0.745 0.000 0.912 617 S CB 1.085 63.513 63.200 -1.286 0.000 0.861 617 S HN 0.304 nan 8.310 nan 0.000 0.484 618 G N 1.285 109.998 108.800 -0.145 0.000 2.136 618 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 618 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 618 G C -0.289 174.569 174.900 -0.069 0.000 0.989 618 G CA 0.280 45.319 45.100 -0.100 0.000 0.682 618 G HN 0.651 nan 8.290 nan 0.000 0.522 619 Q N -0.851 118.957 119.800 0.014 0.000 2.387 619 Q HA 0.660 5.001 4.340 0.000 0.000 0.273 619 Q C -0.314 175.861 176.000 0.291 0.000 1.089 619 Q CA -1.050 54.842 55.803 0.148 0.000 0.824 619 Q CB 2.992 31.869 28.738 0.231 0.000 1.367 619 Q HN 0.159 nan 8.270 nan 0.000 0.443 620 V N 2.994 123.004 119.914 0.160 0.000 2.465 620 V HA 0.339 4.459 4.120 0.000 0.000 0.279 620 V C -2.001 174.014 176.094 -0.131 0.000 1.045 620 V CA -1.521 60.800 62.300 0.036 0.000 0.938 620 V CB 0.901 32.735 31.823 0.019 0.000 0.986 620 V HN 0.677 nan 8.190 nan 0.000 0.467 621 P HA 0.404 nan 4.420 nan 0.000 0.276 621 P C -0.266 176.841 177.300 -0.322 0.000 1.252 621 P CA -0.230 62.279 63.100 -0.986 0.000 0.802 621 P CB 0.411 31.070 31.700 -1.734 0.000 1.035 622 F N -3.647 116.207 119.950 -0.160 0.000 2.884 622 F HA -0.194 4.333 4.527 0.000 0.000 0.294 622 F C 0.815 176.623 175.800 0.013 0.000 0.723 622 F CA 0.863 58.849 58.000 -0.025 0.000 1.294 622 F CB -2.002 36.986 39.000 -0.019 0.000 1.551 622 F HN 0.248 nan 8.300 nan 0.000 0.363 623 Q N 0.091 119.969 119.800 0.131 0.000 2.293 623 Q HA 0.566 4.906 4.340 0.000 0.000 0.216 623 Q C 0.614 176.701 176.000 0.145 0.000 1.003 623 Q CA 0.032 55.908 55.803 0.122 0.000 0.995 623 Q CB 0.876 29.664 28.738 0.084 0.000 1.172 623 Q HN 0.267 nan 8.270 nan 0.000 0.518 624 S N 0.431 116.198 115.700 0.111 0.000 2.737 624 S HA -0.078 4.393 4.470 0.000 0.000 0.315 624 S C 0.895 175.585 174.600 0.149 0.000 1.236 624 S CA 0.137 58.405 58.200 0.113 0.000 1.093 624 S CB -0.181 63.065 63.200 0.076 0.000 0.832 624 S HN 0.501 nan 8.310 nan 0.000 0.507 625 H N 2.160 121.239 119.070 0.016 0.000 2.421 625 H HA -0.103 4.453 4.556 0.000 0.000 0.298 625 H C 0.828 176.168 175.328 0.019 0.000 1.087 625 H CA 1.419 57.473 56.048 0.009 0.000 1.330 625 H CB 0.113 29.869 29.762 -0.009 0.000 1.388 625 H HN 0.831 nan 8.280 nan 0.000 0.526 626 D N 1.023 121.495 120.400 0.120 0.000 2.352 626 D HA 0.028 4.668 4.640 0.000 0.000 0.245 626 D C -0.142 176.189 176.300 0.050 0.000 1.224 626 D CA -0.309 53.730 54.000 0.066 0.000 0.879 626 D CB 0.501 41.335 40.800 0.056 0.000 1.057 626 D HN 0.029 nan 8.370 nan 0.000 0.491 627 R N 1.627 122.149 120.500 0.037 0.000 2.734 627 R HA 0.314 4.654 4.340 0.000 0.000 0.266 627 R C 0.372 176.692 176.300 0.033 0.000 1.044 627 R CA 0.245 56.367 56.100 0.037 0.000 1.128 627 R CB 0.409 30.729 30.300 0.035 0.000 1.010 627 R HN 0.706 nan 8.270 nan 0.000 0.461 628 S N 0.298 116.017 115.700 0.033 0.000 4.085 628 S HA -0.146 4.324 4.470 0.000 0.000 0.642 628 S C 0.079 174.696 174.600 0.027 0.000 1.331 628 S CA 0.150 58.366 58.200 0.026 0.000 1.495 628 S CB -0.785 62.428 63.200 0.021 0.000 0.324 628 S HN 0.956 nan 8.310 nan 0.000 1.780 629 L N -0.408 120.829 121.223 0.022 0.000 3.542 629 L HA -0.185 4.155 4.340 0.000 0.000 0.060 629 L C 0.353 177.237 176.870 0.023 0.000 4.389 629 L CA 3.707 58.560 54.840 0.021 0.000 0.557 629 L CB -2.092 39.980 42.059 0.022 0.000 3.528 629 L HN 1.615 nan 8.230 nan 0.000 0.847 630 T N -1.124 113.446 114.554 0.027 0.000 2.894 630 T HA 0.472 4.823 4.350 0.000 0.000 0.309 630 T C -0.700 174.021 174.700 0.035 0.000 1.208 630 T CA -0.013 62.104 62.100 0.028 0.000 1.016 630 T CB 1.771 70.654 68.868 0.025 0.000 1.192 630 T HN 0.648 nan 8.240 nan 0.000 0.491 631 c N 2.269 120.890 118.600 0.035 0.000 2.662 631 c HA 0.532 5.102 4.570 0.000 0.000 0.420 631 c C 1.519 175.633 174.090 0.040 0.000 1.314 631 c CA 0.491 56.845 56.329 0.042 0.000 1.963 631 c CB -0.232 42.302 42.510 0.040 0.000 2.686 631 c HN 0.998 nan 8.230 nan 0.000 0.609 632 T N 2.444 117.027 114.554 0.049 0.000 2.833 632 T HA 0.462 4.813 4.350 0.000 0.000 0.292 632 T C 0.354 175.078 174.700 0.040 0.000 1.031 632 T CA 0.141 62.267 62.100 0.044 0.000 0.937 632 T CB 0.581 69.480 68.868 0.051 0.000 1.256 632 T HN 1.022 nan 8.240 nan 0.000 0.551 633 S N 0.313 116.034 115.700 0.035 0.000 2.632 633 S HA 0.552 5.023 4.470 0.000 0.000 0.267 633 S C 1.560 176.186 174.600 0.044 0.000 1.276 633 S CA -0.275 57.945 58.200 0.033 0.000 0.998 633 S CB 0.843 64.057 63.200 0.024 0.000 0.953 633 S HN 0.875 nan 8.310 nan 0.000 0.547 634 A N 1.395 124.250 122.820 0.057 0.000 1.908 634 A HA -0.008 4.313 4.320 0.000 0.000 0.218 634 A C 2.098 179.706 177.584 0.040 0.000 1.181 634 A CA 1.743 53.831 52.037 0.085 0.000 0.627 634 A CB -1.305 17.785 19.000 0.150 0.000 0.818 634 A HN 0.821 nan 8.150 nan 0.000 0.445 635 V N -0.287 119.643 119.914 0.026 0.000 2.453 635 V HA -0.174 3.947 4.120 0.000 0.000 0.247 635 V C 2.546 178.637 176.094 -0.005 0.000 1.048 635 V CA 2.095 64.397 62.300 0.003 0.000 1.049 635 V CB -0.710 31.115 31.823 0.004 0.000 0.672 635 V HN 0.482 nan 8.190 nan 0.000 0.457 636 E N 0.651 120.856 120.200 0.008 0.000 2.021 636 E HA -0.202 4.148 4.350 0.000 0.000 0.200 636 E C 2.037 178.643 176.600 0.009 0.000 1.015 636 E CA 1.809 58.215 56.400 0.010 0.000 0.824 636 E CB -0.520 29.195 29.700 0.025 0.000 0.762 636 E HN 0.555 nan 8.360 nan 0.000 0.454 637 I N 0.117 120.700 120.570 0.021 0.000 2.163 637 I HA -0.312 3.858 4.170 0.000 0.000 0.243 637 I C 2.661 178.728 176.117 -0.083 0.000 1.085 637 I CA 1.282 62.591 61.300 0.014 0.000 1.347 637 I CB -0.344 37.678 38.000 0.035 0.000 1.044 637 I HN 0.174 nan 8.210 nan 0.000 0.408 638 M N 0.580 120.126 119.600 -0.089 0.000 2.202 638 M HA -0.268 4.212 4.480 0.000 0.000 0.262 638 M C 2.253 178.427 176.300 -0.210 0.000 1.063 638 M CA 1.834 57.038 55.300 -0.160 0.000 1.097 638 M CB -0.046 32.505 32.600 -0.082 0.000 1.382 638 M HN 0.057 nan 8.290 nan 0.000 0.413 639 K N -0.160 120.167 120.400 -0.122 0.000 2.076 639 K HA -0.080 4.240 4.320 0.000 0.000 0.204 639 K C 1.818 178.358 176.600 -0.100 0.000 1.051 639 K CA 1.045 57.268 56.287 -0.106 0.000 0.949 639 K CB 0.134 32.599 32.500 -0.057 0.000 0.726 639 K HN 0.234 nan 8.250 nan 0.000 0.443 640 K N 0.521 120.896 120.400 -0.041 0.000 2.057 640 K HA -0.130 4.191 4.320 0.000 0.000 0.207 640 K C 2.065 178.707 176.600 0.070 0.000 1.049 640 K CA 1.453 57.788 56.287 0.080 0.000 0.931 640 K CB -0.194 32.447 32.500 0.235 0.000 0.714 640 K HN 0.201 nan 8.250 nan 0.000 0.440 641 I N 2.085 122.489 120.570 -0.275 0.000 2.127 641 I HA -0.333 3.837 4.170 0.000 0.000 0.241 641 I C 2.394 178.270 176.117 -0.401 0.000 1.075 641 I CA 1.597 62.566 61.300 -0.553 0.000 1.334 641 I CB -0.395 37.122 38.000 -0.806 0.000 1.040 641 I HN 0.225 nan 8.210 nan 0.000 0.405 642 K N 0.524 120.587 120.400 -0.562 0.000 2.283 642 K HA -0.148 4.172 4.320 0.000 0.000 0.202 642 K C 1.981 178.501 176.600 -0.132 0.000 1.048 642 K CA 1.120 57.133 56.287 -0.456 0.000 0.948 642 K CB -0.113 32.158 32.500 -0.382 0.000 0.742 642 K HN 0.091 nan 8.250 nan 0.000 0.458 643 K N 0.742 121.100 120.400 -0.070 0.000 2.374 643 K HA 0.044 4.365 4.320 0.000 0.000 0.196 643 K C 0.285 176.922 176.600 0.061 0.000 1.023 643 K CA 0.633 56.917 56.287 -0.005 0.000 1.103 643 K CB 0.266 32.751 32.500 -0.024 0.000 0.848 643 K HN 0.477 nan 8.250 nan 0.000 0.528 644 G N 2.791 111.700 108.800 0.181 0.000 2.338 644 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 644 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 644 G C -0.319 174.674 174.900 0.154 0.000 1.040 644 G CA 0.585 45.897 45.100 0.354 0.000 1.004 644 G HN 0.351 nan 8.290 nan 0.000 0.509 645 D N 0.266 120.806 120.400 0.234 0.000 2.638 645 D HA 0.484 5.124 4.640 0.000 0.000 0.245 645 D C 0.473 176.767 176.300 -0.009 0.000 1.176 645 D CA -0.537 53.462 54.000 -0.001 0.000 0.996 645 D CB -0.570 40.238 40.800 0.013 0.000 1.012 645 D HN 0.374 nan 8.370 nan 0.000 0.515 646 F N -0.843 118.945 119.950 -0.269 0.000 2.579 646 F HA 0.789 5.316 4.527 0.000 0.000 0.324 646 F C -0.180 175.306 175.800 -0.523 0.000 1.058 646 F CA -1.117 56.566 58.000 -0.527 0.000 0.944 646 F CB 1.236 39.663 39.000 -0.955 0.000 1.245 646 F HN -0.210 nan 8.300 nan 0.000 0.477 647 S N 0.377 115.803 115.700 -0.457 0.000 2.627 647 S HA 0.659 5.129 4.470 0.000 0.000 0.283 647 S C -1.384 172.697 174.600 -0.864 0.000 1.127 647 S CA -0.538 57.275 58.200 -0.645 0.000 0.863 647 S CB 1.455 64.371 63.200 -0.473 0.000 1.121 647 S HN 0.499 nan 8.310 nan 0.000 0.479 648 F N 1.473 121.140 119.950 -0.472 0.000 2.627 648 F HA 0.439 4.966 4.527 0.000 0.000 0.329 648 F C 0.458 176.104 175.800 -0.257 0.000 1.378 648 F CA -0.637 56.864 58.000 -0.831 0.000 1.134 648 F CB 0.135 38.683 39.000 -0.753 0.000 1.229 648 F HN 0.412 nan 8.300 nan 0.000 0.537 649 E N -0.290 119.945 120.200 0.058 0.000 2.299 649 E HA 0.833 5.183 4.350 0.000 0.000 0.260 649 E C 0.033 176.774 176.600 0.236 0.000 0.944 649 E CA -1.220 55.257 56.400 0.129 0.000 0.815 649 E CB 2.081 31.779 29.700 -0.003 0.000 1.252 649 E HN 0.342 nan 8.360 nan 0.000 0.418 650 G N 1.052 109.936 108.800 0.140 0.000 2.663 650 G HA2 -0.222 3.739 3.960 0.000 0.000 0.686 650 G HA3 -0.222 3.739 3.960 0.000 0.000 0.686 650 G C 0.443 175.395 174.900 0.086 0.000 1.246 650 G CA -0.108 45.054 45.100 0.105 0.000 0.795 650 G HN 0.749 nan 8.290 nan 0.000 0.627 651 E N 0.182 120.403 120.200 0.035 0.000 2.396 651 E HA -0.009 4.341 4.350 0.000 0.000 0.200 651 E C 2.115 178.701 176.600 -0.025 0.000 1.023 651 E CA 1.779 58.185 56.400 0.011 0.000 0.857 651 E CB -0.065 29.633 29.700 -0.002 0.000 0.775 651 E HN 1.275 nan 8.360 nan 0.000 0.525 652 A N 0.668 123.449 122.820 -0.064 0.000 1.970 652 A HA -0.029 4.291 4.320 0.000 0.000 0.216 652 A C 1.384 178.761 177.584 -0.345 0.000 1.170 652 A CA 0.530 52.429 52.037 -0.229 0.000 0.645 652 A CB -0.792 18.014 19.000 -0.322 0.000 0.816 652 A HN 0.453 nan 8.150 nan 0.000 0.447 653 W N -0.173 121.102 121.300 -0.043 0.000 3.290 653 W HA 0.197 4.857 4.660 0.000 0.000 0.287 653 W C 1.907 178.391 176.519 -0.059 0.000 1.288 653 W CA 0.265 57.573 57.345 -0.061 0.000 1.725 653 W CB 0.393 29.850 29.460 -0.005 0.000 1.103 653 W HN 0.305 nan 8.180 nan 0.000 0.670 654 K N 1.529 121.999 120.400 0.117 0.000 2.032 654 K HA -0.262 4.059 4.320 0.000 0.000 0.218 654 K C 0.953 177.579 176.600 0.043 0.000 1.054 654 K CA 2.431 58.758 56.287 0.068 0.000 0.941 654 K CB -0.574 31.943 32.500 0.028 0.000 0.720 654 K HN 0.193 nan 8.250 nan 0.000 0.449 655 N N -0.775 117.934 118.700 0.014 0.000 2.254 655 N HA 0.107 4.847 4.740 0.000 0.000 0.190 655 N C -0.970 174.540 175.510 -0.000 0.000 1.107 655 N CA -0.173 52.878 53.050 0.002 0.000 0.869 655 N CB 0.812 39.292 38.487 -0.012 0.000 0.983 655 N HN -0.107 nan 8.380 nan 0.000 0.487 656 V N 2.579 122.498 119.914 0.008 0.000 2.617 656 V HA -0.068 4.052 4.120 0.000 0.000 0.304 656 V C 0.900 176.981 176.094 -0.022 0.000 1.040 656 V CA -0.335 61.966 62.300 0.002 0.000 1.149 656 V CB 0.359 32.226 31.823 0.074 0.000 0.914 656 V HN 0.319 nan 8.190 nan 0.000 0.487 657 S N 3.660 119.347 115.700 -0.021 0.000 2.566 657 S HA -0.033 4.438 4.470 0.000 0.000 0.280 657 S C 0.860 175.392 174.600 -0.113 0.000 1.343 657 S CA 0.130 58.315 58.200 -0.026 0.000 1.036 657 S CB 0.799 64.032 63.200 0.056 0.000 0.866 657 S HN 0.761 nan 8.310 nan 0.000 0.526 658 Q N 0.937 120.683 119.800 -0.091 0.000 2.297 658 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 658 Q C 1.525 177.431 176.000 -0.156 0.000 0.962 658 Q CA 1.751 57.473 55.803 -0.136 0.000 0.879 658 Q CB -0.326 28.367 28.738 -0.076 0.000 0.947 658 Q HN 0.887 nan 8.270 nan 0.000 0.462 659 E N -0.270 119.868 120.200 -0.103 0.000 2.072 659 E HA -0.033 4.317 4.350 0.000 0.000 0.190 659 E C 1.825 178.240 176.600 -0.308 0.000 0.982 659 E CA 1.241 57.593 56.400 -0.080 0.000 0.803 659 E CB -0.489 29.279 29.700 0.114 0.000 0.755 659 E HN 0.444 nan 8.360 nan 0.000 0.453 660 A N 1.369 123.828 122.820 -0.601 0.000 1.883 660 A HA -0.277 4.043 4.320 0.000 0.000 0.217 660 A C 1.912 179.127 177.584 -0.615 0.000 1.186 660 A CA 1.899 53.334 52.037 -1.004 0.000 0.624 660 A CB -0.432 18.004 19.000 -0.940 0.000 0.822 660 A HN 0.112 nan 8.150 nan 0.000 0.444 661 K N -0.539 119.524 120.400 -0.563 0.000 2.147 661 K HA -0.124 4.196 4.320 0.000 0.000 0.205 661 K C 1.275 177.649 176.600 -0.377 0.000 1.049 661 K CA 1.347 57.161 56.287 -0.789 0.000 0.936 661 K CB -0.174 31.671 32.500 -1.092 0.000 0.722 661 K HN 0.423 nan 8.250 nan 0.000 0.446 662 D N 0.768 121.025 120.400 -0.238 0.000 2.194 662 D HA -0.098 4.542 4.640 0.000 0.000 0.204 662 D C 1.809 178.078 176.300 -0.051 0.000 0.964 662 D CA 0.554 54.505 54.000 -0.081 0.000 0.846 662 D CB -0.062 40.706 40.800 -0.053 0.000 0.962 662 D HN 0.018 nan 8.370 nan 0.000 0.490 663 L N 1.112 122.261 121.223 -0.123 0.000 1.988 663 L HA -0.076 4.264 4.340 0.000 0.000 0.207 663 L C 2.162 178.989 176.870 -0.071 0.000 1.071 663 L CA 1.370 56.160 54.840 -0.082 0.000 0.744 663 L CB -0.692 41.289 42.059 -0.131 0.000 0.893 663 L HN -0.060 nan 8.230 nan 0.000 0.433 664 I N -0.522 119.972 120.570 -0.126 0.000 2.181 664 I HA -0.413 3.757 4.170 0.000 0.000 0.247 664 I C 2.640 178.738 176.117 -0.032 0.000 1.081 664 I CA 1.906 63.159 61.300 -0.078 0.000 1.340 664 I CB -0.517 37.479 38.000 -0.007 0.000 1.036 664 I HN 0.530 nan 8.210 nan 0.000 0.417 665 Q N 0.578 120.452 119.800 0.123 0.000 2.170 665 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 665 Q C 2.211 178.317 176.000 0.176 0.000 0.976 665 Q CA 1.560 57.531 55.803 0.280 0.000 0.858 665 Q CB -0.166 28.767 28.738 0.326 0.000 0.907 665 Q HN 0.633 nan 8.270 nan 0.000 0.433 666 G N 0.080 108.935 108.800 0.092 0.000 2.484 666 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 666 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 666 G C 1.260 176.201 174.900 0.069 0.000 1.130 666 G CA 0.192 45.343 45.100 0.085 0.000 0.784 666 G HN 0.237 nan 8.290 nan 0.000 0.543 667 L N -0.541 120.688 121.223 0.010 0.000 2.202 667 L HA 0.273 4.614 4.340 0.000 0.000 0.205 667 L C 2.396 179.245 176.870 -0.036 0.000 1.083 667 L CA 0.320 55.149 54.840 -0.019 0.000 0.790 667 L CB -0.082 41.923 42.059 -0.089 0.000 0.942 667 L HN 0.133 nan 8.230 nan 0.000 0.452 668 L N -1.339 119.790 121.223 -0.156 0.000 2.554 668 L HA 0.090 4.430 4.340 0.000 0.000 0.225 668 L C 1.128 178.136 176.870 0.231 0.000 1.104 668 L CA -0.037 54.691 54.840 -0.187 0.000 0.866 668 L CB -0.054 41.424 42.059 -0.969 0.000 1.047 668 L HN 0.065 nan 8.230 nan 0.000 0.468 669 T N 1.722 116.447 114.554 0.286 0.000 2.870 669 T HA 0.304 4.654 4.350 0.000 0.000 0.300 669 T C -0.210 174.653 174.700 0.272 0.000 0.989 669 T CA -0.190 62.128 62.100 0.365 0.000 1.139 669 T CB 0.450 69.481 68.868 0.272 0.000 0.920 669 T HN 0.076 nan 8.240 nan 0.000 0.537 670 V N 3.159 123.222 119.914 0.249 0.000 2.516 670 V HA 0.533 4.653 4.120 0.000 0.000 0.271 670 V C -0.517 175.647 176.094 0.117 0.000 0.992 670 V CA -0.862 61.545 62.300 0.178 0.000 0.857 670 V CB 1.080 33.010 31.823 0.178 0.000 1.047 670 V HN 0.669 nan 8.190 nan 0.000 0.455 671 D N 4.461 124.917 120.400 0.093 0.000 3.519 671 D HA 0.522 5.162 4.640 0.000 0.000 0.203 671 D C -1.550 174.803 176.300 0.088 0.000 1.117 671 D CA 0.296 54.357 54.000 0.102 0.000 1.295 671 D CB 0.639 41.490 40.800 0.085 0.000 0.943 671 D HN 0.404 nan 8.370 nan 0.000 0.220 672 P HA 0.216 nan 4.420 nan 0.000 0.212 672 P C -0.933 176.405 177.300 0.063 0.000 1.146 672 P CA 0.738 63.873 63.100 0.058 0.000 0.891 672 P CB 0.296 32.021 31.700 0.043 0.000 0.773 673 N N -1.497 117.241 118.700 0.063 0.000 4.650 673 N HA 0.004 4.745 4.740 0.000 0.000 0.147 673 N C -0.116 175.428 175.510 0.057 0.000 1.331 673 N CA -0.108 52.980 53.050 0.063 0.000 0.997 673 N CB -0.358 38.163 38.487 0.056 0.000 1.701 673 N HN -0.024 nan 8.380 nan 0.000 0.857 674 K N 0.010 120.447 120.400 0.062 0.000 10.760 674 K HA -0.333 3.988 4.320 0.000 0.000 0.502 674 K C 0.288 176.941 176.600 0.088 0.000 0.464 674 K CA 2.020 58.353 56.287 0.076 0.000 1.813 674 K CB -0.997 31.551 32.500 0.080 0.000 0.791 674 K HN 0.798 nan 8.250 nan 0.000 1.215 675 R N 3.070 123.627 120.500 0.095 0.000 2.446 675 R HA 0.177 4.518 4.340 0.000 0.000 0.314 675 R C -0.314 176.044 176.300 0.096 0.000 1.003 675 R CA -0.248 55.917 56.100 0.107 0.000 1.018 675 R CB 0.214 30.587 30.300 0.122 0.000 0.945 675 R HN 0.165 nan 8.270 nan 0.000 0.419 676 L N 4.012 125.291 121.223 0.093 0.000 2.426 676 L HA 0.217 4.558 4.340 0.000 0.000 0.271 676 L C 0.385 177.307 176.870 0.086 0.000 1.169 676 L CA 0.641 55.532 54.840 0.085 0.000 0.836 676 L CB 0.857 42.962 42.059 0.076 0.000 1.112 676 L HN 0.748 nan 8.230 nan 0.000 0.465 677 K N 1.252 121.701 120.400 0.081 0.000 2.303 677 K HA 0.304 4.624 4.320 0.000 0.000 0.233 677 K C 0.799 177.439 176.600 0.067 0.000 1.046 677 K CA -0.839 55.496 56.287 0.079 0.000 0.895 677 K CB 1.400 33.945 32.500 0.076 0.000 1.220 677 K HN 0.430 nan 8.250 nan 0.000 0.470 678 M N 0.902 120.545 119.600 0.070 0.000 2.132 678 M HA -0.145 4.335 4.480 0.000 0.000 0.263 678 M C 1.651 177.942 176.300 -0.014 0.000 1.065 678 M CA 1.979 57.304 55.300 0.043 0.000 1.122 678 M CB -0.355 32.296 32.600 0.084 0.000 1.365 678 M HN 0.670 nan 8.290 nan 0.000 0.411 679 S N -1.126 114.580 115.700 0.010 0.000 2.419 679 S HA -0.049 4.421 4.470 0.000 0.000 0.235 679 S C 2.032 176.604 174.600 -0.048 0.000 1.019 679 S CA 1.171 59.361 58.200 -0.017 0.000 0.982 679 S CB -1.452 61.788 63.200 0.068 0.000 0.789 679 S HN 0.611 nan 8.310 nan 0.000 0.490 680 G N 0.920 109.744 108.800 0.039 0.000 2.510 680 G HA2 0.214 4.175 3.960 0.000 0.000 0.212 680 G HA3 0.214 4.175 3.960 0.000 0.000 0.212 680 G C 1.226 176.157 174.900 0.052 0.000 1.151 680 G CA 0.176 45.350 45.100 0.123 0.000 0.817 680 G HN 0.404 nan 8.290 nan 0.000 0.534 681 L N 1.450 122.680 121.223 0.012 0.000 2.043 681 L HA -0.156 4.184 4.340 0.000 0.000 0.212 681 L C 3.132 179.984 176.870 -0.030 0.000 1.075 681 L CA 2.113 56.962 54.840 0.015 0.000 0.752 681 L CB -0.167 41.902 42.059 0.016 0.000 0.891 681 L HN 0.371 nan 8.230 nan 0.000 0.432 682 R N -1.644 118.759 120.500 -0.162 0.000 2.285 682 R HA -0.192 4.148 4.340 0.000 0.000 0.213 682 R C 1.069 177.236 176.300 -0.221 0.000 1.068 682 R CA 1.211 57.174 56.100 -0.229 0.000 1.004 682 R CB -0.497 29.589 30.300 -0.357 0.000 0.873 682 R HN 0.382 nan 8.270 nan 0.000 0.467 683 Y N 0.735 121.069 120.300 0.057 0.000 2.458 683 Y HA 0.207 4.758 4.550 0.000 0.000 0.256 683 Y C 0.138 176.074 175.900 0.062 0.000 1.159 683 Y CA -1.577 56.555 58.100 0.053 0.000 1.261 683 Y CB -0.420 38.068 38.460 0.048 0.000 1.119 683 Y HN 0.142 nan 8.280 nan 0.000 0.524 684 N N 1.982 120.790 118.700 0.180 0.000 2.468 684 N HA -0.048 4.692 4.740 0.000 0.000 0.265 684 N C 1.296 176.908 175.510 0.170 0.000 1.199 684 N CA 0.233 53.384 53.050 0.168 0.000 0.928 684 N CB 0.623 39.204 38.487 0.156 0.000 1.059 684 N HN 0.447 nan 8.380 nan 0.000 0.467 685 E N 2.659 122.956 120.200 0.162 0.000 2.097 685 E HA -0.277 4.073 4.350 0.000 0.000 0.196 685 E C 1.197 177.895 176.600 0.164 0.000 1.000 685 E CA 1.032 57.516 56.400 0.140 0.000 0.804 685 E CB -0.448 29.322 29.700 0.118 0.000 0.740 685 E HN 0.803 nan 8.360 nan 0.000 0.454 686 W N 0.854 122.168 121.300 0.024 0.000 2.387 686 W HA -0.081 4.580 4.660 0.001 0.000 0.272 686 W C 1.493 178.024 176.519 0.019 0.000 1.224 686 W CA 0.873 58.227 57.345 0.014 0.000 1.210 686 W CB 0.140 29.603 29.460 0.004 0.000 1.125 686 W HN 0.111 nan 8.180 nan 0.000 0.572 687 L N 0.259 121.565 121.223 0.139 0.000 2.477 687 L HA 0.085 4.426 4.340 0.000 0.000 0.220 687 L C 1.022 177.873 176.870 -0.031 0.000 1.106 687 L CA 0.905 55.758 54.840 0.020 0.000 0.851 687 L CB -1.284 40.839 42.059 0.106 0.000 0.994 687 L HN -0.204 nan 8.230 nan 0.000 0.462 688 Q N -0.069 119.730 119.800 -0.001 0.000 2.364 688 Q HA -0.058 4.282 4.340 0.000 0.000 0.267 688 Q C 0.710 176.689 176.000 -0.035 0.000 0.999 688 Q CA 0.274 56.080 55.803 0.005 0.000 0.886 688 Q CB 0.729 29.488 28.738 0.035 0.000 1.243 688 Q HN 0.123 nan 8.270 nan 0.000 0.415 689 D N 1.707 122.098 120.400 -0.016 0.000 2.144 689 D HA -0.086 4.554 4.640 0.000 0.000 0.199 689 D C 1.428 177.715 176.300 -0.021 0.000 0.984 689 D CA 1.412 55.403 54.000 -0.015 0.000 0.834 689 D CB 0.093 40.898 40.800 0.009 0.000 0.955 689 D HN 0.779 nan 8.370 nan 0.000 0.465 690 G N -0.929 107.864 108.800 -0.012 0.000 2.920 690 G HA2 0.016 3.976 3.960 0.000 0.000 0.208 690 G HA3 0.016 3.976 3.960 0.000 0.000 0.208 690 G C 0.247 175.135 174.900 -0.019 0.000 1.159 690 G CA -0.114 44.979 45.100 -0.012 0.000 0.784 690 G HN 0.095 nan 8.290 nan 0.000 0.535 691 S N 0.565 116.246 115.700 -0.032 0.000 2.528 691 S HA 0.346 4.816 4.470 0.000 0.000 0.277 691 S C -0.117 174.445 174.600 -0.063 0.000 1.297 691 S CA -0.267 57.910 58.200 -0.039 0.000 1.052 691 S CB 1.423 64.595 63.200 -0.046 0.000 0.917 691 S HN 0.331 nan 8.310 nan 0.000 0.492 692 Q N 2.306 122.080 119.800 -0.043 0.000 2.279 692 Q HA 0.541 4.881 4.340 0.000 0.000 0.256 692 Q C -0.516 175.455 176.000 -0.049 0.000 0.937 692 Q CA 0.112 55.886 55.803 -0.049 0.000 0.933 692 Q CB 0.746 29.466 28.738 -0.029 0.000 1.189 692 Q HN 0.554 nan 8.270 nan 0.000 0.417 693 L N 0.208 121.387 121.223 -0.073 0.000 2.304 693 L HA 0.572 4.912 4.340 0.000 0.000 0.268 693 L C 0.235 177.094 176.870 -0.019 0.000 1.010 693 L CA -1.213 53.595 54.840 -0.053 0.000 0.813 693 L CB 1.763 43.731 42.059 -0.150 0.000 1.315 693 L HN 0.534 nan 8.230 nan 0.000 0.445 694 S N -0.274 115.437 115.700 0.019 0.000 2.568 694 S HA 0.033 4.503 4.470 0.000 0.000 0.282 694 S C 0.688 175.293 174.600 0.008 0.000 1.338 694 S CA -0.256 57.955 58.200 0.019 0.000 1.045 694 S CB 0.697 63.917 63.200 0.032 0.000 0.873 694 S HN 0.579 nan 8.310 nan 0.000 0.516 695 S N 3.079 118.796 115.700 0.028 0.000 2.575 695 S HA 0.238 4.708 4.470 0.000 0.000 0.237 695 S C 0.090 174.761 174.600 0.119 0.000 0.975 695 S CA -0.485 57.766 58.200 0.085 0.000 0.960 695 S CB -0.462 62.791 63.200 0.089 0.000 0.822 695 S HN 0.778 nan 8.310 nan 0.000 0.472 696 N N 3.836 122.553 118.700 0.029 0.000 2.411 696 N HA 0.113 4.854 4.740 0.000 0.000 0.265 696 N C -2.876 172.548 175.510 -0.143 0.000 1.266 696 N CA -1.044 52.000 53.050 -0.009 0.000 0.889 696 N CB 0.365 38.841 38.487 -0.018 0.000 1.069 696 N HN 0.067 nan 8.380 nan 0.000 0.476 697 P HA -0.028 nan 4.420 nan 0.000 0.258 697 P C -0.166 177.041 177.300 -0.156 0.000 1.187 697 P CA 0.286 63.196 63.100 -0.316 0.000 0.767 697 P CB 0.355 31.974 31.700 -0.136 0.000 0.770 698 L N 2.983 124.120 121.223 -0.143 0.000 2.476 698 L HA 0.215 4.555 4.340 0.000 0.000 0.255 698 L C 1.942 178.791 176.870 -0.035 0.000 1.218 698 L CA -0.120 54.676 54.840 -0.074 0.000 0.819 698 L CB 0.099 42.140 42.059 -0.030 0.000 1.119 698 L HN 0.371 nan 8.230 nan 0.000 0.485 699 M N -0.219 119.340 119.600 -0.068 0.000 2.561 699 M HA -0.062 4.418 4.480 0.000 0.000 0.238 699 M C 1.831 178.105 176.300 -0.043 0.000 1.131 699 M CA 0.316 55.578 55.300 -0.063 0.000 1.046 699 M CB -0.022 32.517 32.600 -0.101 0.000 1.532 699 M HN 0.915 nan 8.290 nan 0.000 0.497 700 T N 0.752 115.305 114.554 -0.001 0.000 2.812 700 T HA 0.024 4.374 4.350 0.000 0.000 0.264 700 T C -1.085 173.613 174.700 -0.004 0.000 1.042 700 T CA 0.767 62.869 62.100 0.002 0.000 1.140 700 T CB -0.760 68.148 68.868 0.065 0.000 0.870 700 T HN 0.119 nan 8.240 nan 0.000 0.445 701 P HA 0.035 nan 4.420 nan 0.000 0.223 701 P C 0.668 177.962 177.300 -0.010 0.000 1.144 701 P CA 1.026 64.117 63.100 -0.016 0.000 0.783 701 P CB -0.140 31.563 31.700 0.004 0.000 0.771 702 D N -0.951 119.443 120.400 -0.009 0.000 2.085 702 D HA -0.066 4.575 4.640 0.000 0.000 0.199 702 D C 1.824 178.111 176.300 -0.021 0.000 0.981 702 D CA 0.989 54.980 54.000 -0.014 0.000 0.834 702 D CB -0.424 40.364 40.800 -0.020 0.000 0.992 702 D HN 0.061 nan 8.370 nan 0.000 0.457 703 I N -0.009 120.542 120.570 -0.031 0.000 2.233 703 I HA -0.169 4.001 4.170 0.000 0.000 0.243 703 I C 1.838 177.933 176.117 -0.035 0.000 1.093 703 I CA 0.288 61.567 61.300 -0.036 0.000 1.380 703 I CB -0.086 37.883 38.000 -0.053 0.000 1.067 703 I HN 0.064 nan 8.210 nan 0.000 0.413 704 L N 1.128 122.326 121.223 -0.041 0.000 2.081 704 L HA -0.169 4.171 4.340 0.000 0.000 0.212 704 L C 2.509 179.367 176.870 -0.021 0.000 1.080 704 L CA 2.022 56.838 54.840 -0.040 0.000 0.754 704 L CB -1.783 40.259 42.059 -0.028 0.000 0.893 704 L HN 0.273 nan 8.230 nan 0.000 0.433 705 G N -2.208 106.583 108.800 -0.016 0.000 2.559 705 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 705 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 705 G C 1.483 176.378 174.900 -0.009 0.000 1.126 705 G CA 1.024 46.118 45.100 -0.010 0.000 0.778 705 G HN 0.537 nan 8.290 nan 0.000 0.543 706 S N -1.391 114.302 115.700 -0.012 0.000 2.687 706 S HA 0.226 4.697 4.470 0.000 0.000 0.247 706 S C 0.978 175.573 174.600 -0.008 0.000 1.050 706 S CA 0.817 59.012 58.200 -0.009 0.000 1.063 706 S CB 0.448 63.643 63.200 -0.009 0.000 1.039 706 S HN 0.574 nan 8.310 nan 0.000 0.580 707 S N -0.530 115.163 115.700 -0.011 0.000 2.885 707 S HA 0.361 4.831 4.470 0.000 0.000 0.238 707 S C 1.090 175.684 174.600 -0.012 0.000 0.766 707 S CA -0.087 58.108 58.200 -0.008 0.000 1.089 707 S CB -0.304 62.892 63.200 -0.006 0.000 1.396 707 S HN 0.443 nan 8.310 nan 0.000 0.509 708 G N 1.031 109.823 108.800 -0.015 0.000 2.744 708 G HA2 0.323 4.283 3.960 0.000 0.000 0.211 708 G HA3 0.323 4.283 3.960 0.000 0.000 0.211 708 G C 1.174 176.081 174.900 0.011 0.000 1.143 708 G CA 0.574 45.663 45.100 -0.019 0.000 0.788 708 G HN 0.768 nan 8.290 nan 0.000 0.534 709 A N 0.963 123.790 122.820 0.012 0.000 1.903 709 A HA 0.503 4.823 4.320 0.000 0.000 0.213 709 A C 2.721 180.342 177.584 0.063 0.000 1.185 709 A CA 1.576 53.629 52.037 0.026 0.000 0.628 709 A CB -0.552 18.446 19.000 -0.002 0.000 0.830 709 A HN 0.539 nan 8.150 nan 0.000 0.446 710 A N -0.391 122.450 122.820 0.036 0.000 1.933 710 A HA 0.006 4.327 4.320 0.000 0.000 0.218 710 A C 2.191 179.799 177.584 0.039 0.000 1.175 710 A CA 1.767 53.826 52.037 0.037 0.000 0.628 710 A CB -0.817 18.196 19.000 0.021 0.000 0.814 710 A HN 0.334 nan 8.150 nan 0.000 0.444 711 V N -0.625 119.302 119.914 0.021 0.000 2.307 711 V HA -0.272 3.848 4.120 0.000 0.000 0.245 711 V C 2.444 178.544 176.094 0.009 0.000 1.045 711 V CA 2.425 64.718 62.300 -0.012 0.000 1.024 711 V CB -0.940 30.831 31.823 -0.086 0.000 0.651 711 V HN 0.874 nan 8.190 nan 0.000 0.449 712 H N 0.140 119.184 119.070 -0.045 0.000 2.390 712 H HA -0.172 4.384 4.556 0.000 0.000 0.298 712 H C 2.251 177.592 175.328 0.021 0.000 1.106 712 H CA 2.322 58.364 56.048 -0.011 0.000 1.297 712 H CB -0.039 29.724 29.762 0.001 0.000 1.375 712 H HN 0.401 nan 8.280 nan 0.000 0.509 713 T N -1.198 113.419 114.554 0.105 0.000 2.809 713 T HA -0.161 4.189 4.350 0.000 0.000 0.260 713 T C 2.279 176.994 174.700 0.024 0.000 1.039 713 T CA 1.122 63.259 62.100 0.062 0.000 1.141 713 T CB -0.880 68.037 68.868 0.081 0.000 0.869 713 T HN 0.528 nan 8.240 nan 0.000 0.437 714 c N 1.396 120.016 118.600 0.033 0.000 2.422 714 c HA 0.004 4.574 4.570 0.000 0.000 0.279 714 c C 2.775 176.902 174.090 0.061 0.000 1.305 714 c CA 0.383 56.738 56.329 0.043 0.000 1.757 714 c CB -1.239 41.294 42.510 0.039 0.000 1.962 714 c HN 0.348 nan 8.230 nan 0.000 0.499 715 V N 0.637 120.579 119.914 0.047 0.000 2.358 715 V HA -0.188 3.932 4.120 0.000 0.000 0.246 715 V C 2.508 178.743 176.094 0.235 0.000 1.047 715 V CA 1.934 64.309 62.300 0.125 0.000 1.035 715 V CB -0.614 31.260 31.823 0.084 0.000 0.658 715 V HN 0.538 nan 8.190 nan 0.000 0.452 716 K N 0.257 120.704 120.400 0.079 0.000 2.057 716 K HA -0.152 4.168 4.320 0.000 0.000 0.207 716 K C 2.315 179.021 176.600 0.177 0.000 1.049 716 K CA 1.510 57.852 56.287 0.093 0.000 0.931 716 K CB -0.433 32.041 32.500 -0.043 0.000 0.714 716 K HN 0.470 nan 8.250 nan 0.000 0.440 717 A N 0.908 123.799 122.820 0.119 0.000 1.933 717 A HA -0.168 4.152 4.320 0.000 0.000 0.218 717 A C 2.196 179.900 177.584 0.200 0.000 1.175 717 A CA 2.098 54.211 52.037 0.126 0.000 0.628 717 A CB -0.910 18.133 19.000 0.071 0.000 0.814 717 A HN 0.279 nan 8.150 nan 0.000 0.444 718 T N -0.624 114.041 114.554 0.184 0.000 2.737 718 T HA -0.094 4.257 4.350 0.000 0.000 0.265 718 T C 1.552 176.354 174.700 0.171 0.000 1.038 718 T CA 1.576 63.764 62.100 0.147 0.000 1.144 718 T CB -0.461 68.463 68.868 0.093 0.000 0.866 718 T HN 0.411 nan 8.240 nan 0.000 0.434 719 F N 0.769 120.855 119.950 0.228 0.000 2.171 719 F HA -0.076 4.451 4.527 0.000 0.000 0.300 719 F C 2.457 178.364 175.800 0.179 0.000 1.090 719 F CA 1.497 59.643 58.000 0.243 0.000 1.293 719 F CB -0.610 38.493 39.000 0.172 0.000 1.013 719 F HN 0.294 nan 8.300 nan 0.000 0.486 720 H N -0.060 119.149 119.070 0.232 0.000 2.319 720 H HA -0.163 4.393 4.556 0.000 0.000 0.299 720 H C 2.171 177.533 175.328 0.056 0.000 1.092 720 H CA 1.811 57.921 56.048 0.104 0.000 1.302 720 H CB -0.286 29.516 29.762 0.067 0.000 1.373 720 H HN 0.135 nan 8.280 nan 0.000 0.497 721 A N 0.009 122.874 122.820 0.076 0.000 1.933 721 A HA -0.134 4.186 4.320 0.000 0.000 0.218 721 A C 2.357 179.882 177.584 -0.099 0.000 1.175 721 A CA 1.337 53.353 52.037 -0.034 0.000 0.628 721 A CB -1.238 17.779 19.000 0.028 0.000 0.814 721 A HN 0.603 nan 8.150 nan 0.000 0.444 722 F N 1.526 121.322 119.950 -0.256 0.000 2.126 722 F HA -0.219 4.308 4.527 0.000 0.000 0.299 722 F C 1.887 177.520 175.800 -0.278 0.000 1.096 722 F CA 2.105 59.858 58.000 -0.413 0.000 1.255 722 F CB -0.572 37.921 39.000 -0.845 0.000 0.997 722 F HN 0.349 nan 8.300 nan 0.000 0.479 723 N N 0.056 118.615 118.700 -0.234 0.000 2.058 723 N HA -0.206 4.535 4.740 0.000 0.000 0.191 723 N C 1.898 177.183 175.510 -0.375 0.000 1.037 723 N CA 1.306 54.160 53.050 -0.326 0.000 0.848 723 N CB -0.291 38.075 38.487 -0.200 0.000 1.021 723 N HN 0.216 nan 8.380 nan 0.000 0.422 724 K N 0.475 120.662 120.400 -0.355 0.000 2.020 724 K HA -0.264 4.056 4.320 0.000 0.000 0.212 724 K C 2.129 178.575 176.600 -0.256 0.000 1.050 724 K CA 1.550 57.661 56.287 -0.293 0.000 0.929 724 K CB -0.308 32.026 32.500 -0.276 0.000 0.714 724 K HN 0.258 nan 8.250 nan 0.000 0.443 725 Y N 1.455 121.531 120.300 -0.374 0.000 2.256 725 Y HA -0.222 4.329 4.550 0.000 0.000 0.288 725 Y C 1.614 177.245 175.900 -0.449 0.000 1.155 725 Y CA 1.575 59.444 58.100 -0.385 0.000 1.203 725 Y CB 0.047 38.252 38.460 -0.425 0.000 0.980 725 Y HN -0.051 nan 8.280 nan 0.000 0.530 726 K N 0.595 120.469 120.400 -0.877 0.000 2.228 726 K HA 0.004 4.324 4.320 0.000 0.000 0.202 726 K C 2.163 178.430 176.600 -0.554 0.000 1.051 726 K CA 0.990 56.737 56.287 -0.900 0.000 0.960 726 K CB -0.248 31.738 32.500 -0.857 0.000 0.743 726 K HN 0.435 nan 8.250 nan 0.000 0.458 727 R N 0.826 121.078 120.500 -0.413 0.000 2.062 727 R HA 0.005 4.345 4.340 0.000 0.000 0.226 727 R C 0.200 176.346 176.300 -0.257 0.000 1.125 727 R CA 0.765 56.697 56.100 -0.279 0.000 0.966 727 R CB 0.113 30.287 30.300 -0.210 0.000 0.861 727 R HN 0.234 nan 8.270 nan 0.000 0.433 728 E N 0.681 120.722 120.200 -0.264 0.000 1.986 728 E HA 0.291 4.642 4.350 0.000 0.000 0.264 728 E C -0.287 176.148 176.600 -0.274 0.000 1.023 728 E CA -0.470 55.806 56.400 -0.206 0.000 0.834 728 E CB 1.433 31.054 29.700 -0.131 0.000 1.111 728 E HN 0.268 nan 8.360 nan 0.000 0.417 729 G N 0.000 108.628 108.800 -0.287 0.000 5.446 729 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 729 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 729 G CA 0.000 44.967 45.100 -0.222 0.000 0.502 729 G HN 0.000 nan 8.290 nan 0.000 0.925