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 1qvc_1_C DATA FIRST_RESID 401 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQGGGA PAGGNIGGGQ PQGGWGQPQQ PQGG 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 401 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.585 177.584 0.001 0.000 1.274 401 A CA 0.000 52.038 52.037 0.001 0.000 0.836 401 A CB 0.000 19.001 19.000 0.001 0.000 0.831 402 S N 0.807 116.508 115.700 0.001 0.000 2.496 402 S HA -0.041 4.428 4.470 -0.002 0.000 0.224 402 S C 1.906 176.507 174.600 0.002 0.000 0.996 402 S CA 0.853 59.054 58.200 0.002 0.000 0.927 402 S CB -0.088 63.113 63.200 0.002 0.000 0.774 402 S HN 0.760 nan 8.310 nan 0.000 0.524 403 R N 1.343 121.844 120.500 0.001 0.000 2.126 403 R HA 0.121 4.460 4.340 -0.002 0.000 0.224 403 R C 1.275 177.577 176.300 0.002 0.000 1.128 403 R CA 1.536 57.637 56.100 0.001 0.000 0.895 403 R CB -0.647 29.654 30.300 0.001 0.000 0.817 403 R HN 0.441 nan 8.270 nan 0.000 0.435 404 G N -1.244 107.557 108.800 0.002 0.000 2.627 404 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 404 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 404 G C -1.232 173.669 174.900 0.002 0.000 1.331 404 G CA -0.457 44.644 45.100 0.002 0.000 0.891 404 G HN 0.420 nan 8.290 nan 0.000 0.539 405 V N 1.172 121.087 119.914 0.001 0.000 2.638 405 V HA 0.698 4.816 4.120 -0.002 0.000 0.306 405 V C -0.364 175.730 176.094 -0.001 0.000 1.052 405 V CA -0.664 61.636 62.300 0.001 0.000 0.885 405 V CB 1.941 33.764 31.823 0.001 0.000 0.999 405 V HN 1.027 nan 8.190 nan 0.000 0.424 406 N N 4.070 122.769 118.700 -0.002 0.000 2.617 406 N HA 0.398 5.136 4.740 -0.002 0.000 0.263 406 N C -1.103 174.401 175.510 -0.010 0.000 1.074 406 N CA -0.397 52.650 53.050 -0.005 0.000 0.841 406 N CB 1.415 39.900 38.487 -0.002 0.000 1.221 406 N HN 0.773 nan 8.380 nan 0.000 0.529 407 K N 1.941 122.332 120.400 -0.015 0.000 2.422 407 K HA 0.627 4.945 4.320 -0.002 0.000 0.251 407 K C -1.571 175.004 176.600 -0.041 0.000 0.933 407 K CA -0.694 55.579 56.287 -0.024 0.000 0.798 407 K CB 1.791 34.283 32.500 -0.014 0.000 1.238 407 K HN 0.119 nan 8.250 nan 0.000 0.428 408 V N 5.168 125.043 119.914 -0.065 0.000 2.577 408 V HA 0.477 4.596 4.120 -0.002 0.000 0.303 408 V C -0.653 175.359 176.094 -0.136 0.000 1.042 408 V CA -0.776 61.465 62.300 -0.099 0.000 0.872 408 V CB 1.679 33.431 31.823 -0.119 0.000 0.998 408 V HN 0.684 nan 8.190 nan 0.000 0.423 409 I N 5.848 126.337 120.570 -0.136 0.000 2.406 409 I HA 0.575 4.744 4.170 -0.002 0.000 0.290 409 I C -0.834 175.167 176.117 -0.195 0.000 0.999 409 I CA -0.449 60.747 61.300 -0.174 0.000 1.124 409 I CB 1.697 39.665 38.000 -0.053 0.000 1.289 409 I HN 0.341 nan 8.210 nan 0.000 0.441 410 L N 6.639 127.694 121.223 -0.280 0.000 2.388 410 L HA 0.716 5.055 4.340 -0.002 0.000 0.264 410 L C -1.086 175.694 176.870 -0.151 0.000 0.998 410 L CA -0.985 53.730 54.840 -0.208 0.000 0.817 410 L CB 2.676 44.593 42.059 -0.236 0.000 1.338 410 L HN 0.213 nan 8.230 nan 0.000 0.414 411 V N 1.242 121.133 119.914 -0.037 0.000 2.567 411 V HA 0.894 5.013 4.120 -0.002 0.000 0.298 411 V C -0.029 176.078 176.094 0.022 0.000 1.047 411 V CA -0.197 62.125 62.300 0.036 0.000 0.880 411 V CB 1.630 33.511 31.823 0.096 0.000 1.009 411 V HN 1.001 nan 8.190 nan 0.000 0.429 412 G N 4.100 112.914 108.800 0.024 0.000 2.554 412 G HA2 0.528 4.487 3.960 -0.002 0.000 0.306 412 G HA3 0.528 4.487 3.960 -0.002 0.000 0.306 412 G C -1.860 173.051 174.900 0.018 0.000 1.320 412 G CA -0.816 44.292 45.100 0.012 0.000 0.800 412 G HN 0.590 nan 8.290 nan 0.000 0.481 413 N N -0.807 117.895 118.700 0.004 0.000 2.314 413 N HA 0.573 5.311 4.740 -0.002 0.000 0.304 413 N C -0.918 174.634 175.510 0.069 0.000 1.073 413 N CA -0.670 52.398 53.050 0.030 0.000 0.822 413 N CB 2.181 40.681 38.487 0.021 0.000 1.280 413 N HN 0.289 nan 8.380 nan 0.000 0.489 414 L N 1.653 122.930 121.223 0.090 0.000 2.530 414 L HA 0.204 4.543 4.340 -0.002 0.000 0.273 414 L C 1.735 178.716 176.870 0.185 0.000 1.141 414 L CA 0.406 55.323 54.840 0.129 0.000 0.905 414 L CB -0.183 41.928 42.059 0.088 0.000 1.202 414 L HN 0.900 nan 8.230 nan 0.000 0.473 415 G N 3.291 112.303 108.800 0.354 0.000 2.559 415 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.216 415 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.216 415 G C 0.460 175.475 174.900 0.192 0.000 1.126 415 G CA 0.374 45.757 45.100 0.472 0.000 0.778 415 G HN 0.678 nan 8.290 nan 0.000 0.543 416 Q N -1.020 118.853 119.800 0.122 0.000 2.707 416 Q HA 0.346 4.685 4.340 -0.002 0.000 0.307 416 Q C -1.938 174.084 176.000 0.038 0.000 0.934 416 Q CA -1.079 54.750 55.803 0.043 0.000 0.753 416 Q CB 0.634 29.361 28.738 -0.017 0.000 1.478 416 Q HN -0.088 nan 8.270 nan 0.000 0.458 417 D N 1.651 122.061 120.400 0.016 0.000 2.382 417 D HA 0.278 4.917 4.640 -0.002 0.000 0.240 417 D C -2.219 174.082 176.300 0.003 0.000 1.146 417 D CA -0.984 53.023 54.000 0.011 0.000 0.897 417 D CB 0.606 41.408 40.800 0.004 0.000 1.197 417 D HN 0.237 nan 8.370 nan 0.000 0.432 418 P HA 0.151 nan 4.420 nan 0.000 0.276 418 P C -0.724 176.557 177.300 -0.031 0.000 1.235 418 P CA -0.161 62.927 63.100 -0.020 0.000 0.772 418 P CB 0.528 32.212 31.700 -0.026 0.000 0.871 419 E N 3.781 123.957 120.200 -0.040 0.000 1.993 419 E HA 0.275 4.624 4.350 -0.002 0.000 0.271 419 E C -1.095 175.464 176.600 -0.069 0.000 1.008 419 E CA -0.546 55.828 56.400 -0.042 0.000 0.814 419 E CB -0.071 29.607 29.700 -0.037 0.000 1.098 419 E HN 0.050 nan 8.360 nan 0.000 0.407 420 V N 5.077 124.945 119.914 -0.077 0.000 2.539 420 V HA 0.525 4.644 4.120 -0.002 0.000 0.292 420 V C 0.120 176.145 176.094 -0.115 0.000 1.045 420 V CA -0.729 61.482 62.300 -0.149 0.000 0.945 420 V CB 1.446 33.139 31.823 -0.217 0.000 0.993 420 V HN 0.642 nan 8.190 nan 0.000 0.464 421 R N 3.134 123.536 120.500 -0.164 0.000 2.518 421 R HA 0.407 4.746 4.340 -0.002 0.000 0.296 421 R C -1.765 174.502 176.300 -0.054 0.000 1.080 421 R CA -0.536 55.541 56.100 -0.038 0.000 0.922 421 R CB 1.017 31.312 30.300 -0.009 0.000 1.184 421 R HN 0.646 nan 8.270 nan 0.000 0.445 422 Y N 3.832 124.133 120.300 0.001 0.000 2.326 422 Y HA 0.335 4.883 4.550 -0.002 0.000 0.333 422 Y C 0.774 176.681 175.900 0.011 0.000 1.240 422 Y CA -0.359 57.745 58.100 0.007 0.000 1.365 422 Y CB 1.105 39.566 38.460 0.001 0.000 1.289 422 Y HN 0.351 nan 8.280 nan 0.000 0.548 423 M N 3.789 123.492 119.600 0.172 0.000 1.962 423 M HA 0.252 4.731 4.480 -0.002 0.000 0.227 423 M C -2.710 173.641 176.300 0.084 0.000 0.890 423 M CA -1.586 53.775 55.300 0.102 0.000 0.843 423 M CB 1.492 34.134 32.600 0.070 0.000 1.894 423 M HN 0.266 nan 8.290 nan 0.000 0.359 424 P HA -0.026 nan 4.420 nan 0.000 0.232 424 P C -0.565 176.756 177.300 0.035 0.000 1.606 424 P CA 0.981 64.111 63.100 0.050 0.000 1.105 424 P CB -0.388 31.331 31.700 0.031 0.000 1.919 425 N N -1.311 117.410 118.700 0.035 0.000 2.482 425 N HA -0.030 4.709 4.740 -0.002 0.000 0.323 425 N C 1.203 176.723 175.510 0.017 0.000 0.737 425 N CA 0.377 53.440 53.050 0.022 0.000 0.805 425 N CB -0.660 37.839 38.487 0.019 0.000 2.448 425 N HN 0.111 nan 8.380 nan 0.000 1.180 426 G N -0.959 107.855 108.800 0.023 0.000 2.815 426 G HA2 0.626 4.585 3.960 -0.002 0.000 0.215 426 G HA3 0.626 4.585 3.960 -0.002 0.000 0.215 426 G C 0.577 175.491 174.900 0.023 0.000 1.054 426 G CA 0.351 45.457 45.100 0.011 0.000 0.832 426 G HN 0.892 nan 8.290 nan 0.000 0.557 427 G N -0.890 107.938 108.800 0.048 0.000 2.423 427 G HA2 0.485 4.444 3.960 -0.002 0.000 0.684 427 G HA3 0.485 4.444 3.960 -0.002 0.000 0.684 427 G C -0.143 174.798 174.900 0.068 0.000 1.309 427 G CA -0.273 44.864 45.100 0.062 0.000 0.950 427 G HN 1.212 nan 8.290 nan 0.000 0.587 428 A N -1.286 121.556 122.820 0.038 0.000 2.296 428 A HA 0.868 5.187 4.320 -0.002 0.000 0.264 428 A C 0.153 177.721 177.584 -0.028 0.000 1.097 428 A CA 0.200 52.194 52.037 -0.071 0.000 0.811 428 A CB 1.320 20.163 19.000 -0.260 0.000 1.072 428 A HN 2.043 nan 8.150 nan 0.000 0.495 429 V N 0.008 119.860 119.914 -0.105 0.000 2.737 429 V HA 0.558 4.677 4.120 -0.002 0.000 0.298 429 V C -0.091 175.897 176.094 -0.178 0.000 1.163 429 V CA -0.044 62.200 62.300 -0.094 0.000 0.925 429 V CB 1.430 33.260 31.823 0.013 0.000 1.037 429 V HN 1.423 nan 8.190 nan 0.000 0.433 430 A N 4.233 126.921 122.820 -0.221 0.000 2.325 430 A HA 0.931 5.250 4.320 -0.002 0.000 0.333 430 A C -0.529 176.940 177.584 -0.191 0.000 1.155 430 A CA -0.606 51.318 52.037 -0.188 0.000 0.814 430 A CB 0.993 19.893 19.000 -0.167 0.000 1.206 430 A HN 0.822 nan 8.150 nan 0.000 0.482 431 N N 0.698 119.320 118.700 -0.130 0.000 2.399 431 N HA 0.598 5.337 4.740 -0.002 0.000 0.280 431 N C -0.652 174.824 175.510 -0.058 0.000 1.008 431 N CA -0.356 52.631 53.050 -0.105 0.000 0.894 431 N CB 1.674 40.117 38.487 -0.074 0.000 1.273 431 N HN 0.733 nan 8.380 nan 0.000 0.486 432 I N -2.105 118.440 120.570 -0.041 0.000 3.067 432 I HA 0.756 4.925 4.170 -0.002 0.000 0.312 432 I C -0.886 175.263 176.117 0.053 0.000 1.073 432 I CA -0.704 60.599 61.300 0.004 0.000 1.016 432 I CB 2.501 40.503 38.000 0.003 0.000 1.227 432 I HN 0.150 nan 8.210 nan 0.000 0.456 433 T N 4.618 119.233 114.554 0.102 0.000 2.841 433 T HA 0.599 4.948 4.350 -0.002 0.000 0.285 433 T C -0.455 174.403 174.700 0.264 0.000 0.991 433 T CA -0.436 61.781 62.100 0.195 0.000 0.966 433 T CB 1.392 70.368 68.868 0.181 0.000 0.962 433 T HN 0.384 nan 8.240 nan 0.000 0.438 434 L N 2.470 123.850 121.223 0.261 0.000 2.341 434 L HA 0.812 5.151 4.340 -0.002 0.000 0.278 434 L C 0.133 177.029 176.870 0.043 0.000 1.005 434 L CA -1.171 53.776 54.840 0.177 0.000 0.818 434 L CB 1.646 43.796 42.059 0.152 0.000 1.259 434 L HN 0.704 nan 8.230 nan 0.000 0.418 435 A N 1.698 124.371 122.820 -0.245 0.000 2.324 435 A HA 0.822 5.141 4.320 -0.002 0.000 0.330 435 A C -0.128 177.240 177.584 -0.360 0.000 1.165 435 A CA -0.435 51.160 52.037 -0.736 0.000 0.813 435 A CB 1.301 19.402 19.000 -1.497 0.000 1.197 435 A HN 0.687 nan 8.150 nan 0.000 0.484 436 T N -0.715 113.644 114.554 -0.325 0.000 2.861 436 T HA 0.738 5.087 4.350 -0.002 0.000 0.287 436 T C -0.269 174.337 174.700 -0.158 0.000 1.003 436 T CA -0.512 61.519 62.100 -0.116 0.000 0.977 436 T CB 1.369 70.285 68.868 0.080 0.000 0.996 436 T HN 0.485 nan 8.240 nan 0.000 0.448 437 S N 1.622 117.265 115.700 -0.095 0.000 2.607 437 S HA 0.631 5.100 4.470 -0.002 0.000 0.303 437 S C -0.779 173.830 174.600 0.014 0.000 1.086 437 S CA -0.956 57.206 58.200 -0.062 0.000 0.995 437 S CB 1.516 64.670 63.200 -0.077 0.000 1.084 437 S HN 0.819 nan 8.310 nan 0.000 0.507 438 E N 0.924 121.167 120.200 0.072 0.000 2.241 438 E HA 0.460 4.809 4.350 -0.002 0.000 0.263 438 E C -1.490 175.242 176.600 0.219 0.000 0.882 438 E CA -0.368 56.132 56.400 0.167 0.000 0.769 438 E CB 1.907 31.741 29.700 0.223 0.000 1.185 438 E HN 0.415 nan 8.360 nan 0.000 0.415 439 S N 2.799 118.599 115.700 0.165 0.000 2.478 439 S HA 0.596 5.065 4.470 -0.002 0.000 0.312 439 S C -1.480 173.228 174.600 0.179 0.000 1.094 439 S CA -0.813 57.412 58.200 0.042 0.000 1.081 439 S CB 0.468 63.645 63.200 -0.039 0.000 1.007 439 S HN 0.496 nan 8.310 nan 0.000 0.475 440 W N 2.525 123.821 121.300 -0.005 0.000 3.042 440 W HA 0.599 5.257 4.660 -0.003 0.000 0.337 440 W C -1.006 175.512 176.519 -0.001 0.000 1.086 440 W CA -1.045 56.298 57.345 -0.003 0.000 1.236 440 W CB 0.636 30.095 29.460 -0.002 0.000 1.381 440 W HN 0.532 nan 8.180 nan 0.000 0.472 441 R N 4.158 124.676 120.500 0.030 0.000 2.210 441 R HA 0.403 4.742 4.340 -0.002 0.000 0.338 441 R C -0.983 175.367 176.300 0.084 0.000 1.062 441 R CA 0.460 56.538 56.100 -0.036 0.000 0.902 441 R CB 0.389 30.681 30.300 -0.014 0.000 1.050 441 R HN 0.726 nan 8.270 nan 0.000 0.461 442 D N 1.850 122.290 120.400 0.068 0.000 3.038 442 D HA 0.142 4.781 4.640 -0.002 0.000 0.351 442 D C -1.940 174.438 176.300 0.130 0.000 1.442 442 D CA -0.358 53.734 54.000 0.152 0.000 0.802 442 D CB 0.534 41.510 40.800 0.293 0.000 1.406 442 D HN 0.335 nan 8.370 nan 0.000 0.488 443 K N 0.283 120.770 120.400 0.145 0.000 7.265 443 K HA 0.244 4.563 4.320 -0.002 0.000 0.656 443 K C 0.112 176.750 176.600 0.063 0.000 2.578 443 K CA 1.915 58.272 56.287 0.117 0.000 1.945 443 K CB -1.330 31.271 32.500 0.169 0.000 2.193 443 K HN 1.634 nan 8.250 nan 0.000 0.248 444 A N 2.587 125.438 122.820 0.050 0.000 5.696 444 A HA -0.270 4.048 4.320 -0.002 0.000 0.491 444 A C 0.887 178.484 177.584 0.021 0.000 1.684 444 A CA 2.640 54.696 52.037 0.032 0.000 1.457 444 A CB -2.037 16.979 19.000 0.028 0.000 1.463 444 A HN 2.191 nan 8.150 nan 0.000 0.589 445 T N -1.618 112.944 114.554 0.013 0.000 3.419 445 T HA 0.549 4.898 4.350 -0.002 0.000 0.228 445 T C 0.264 174.961 174.700 -0.004 0.000 0.939 445 T CA 0.618 62.721 62.100 0.005 0.000 0.992 445 T CB -0.641 68.229 68.868 0.004 0.000 1.186 445 T HN 1.922 nan 8.240 nan 0.000 0.612 446 G N 0.251 109.046 108.800 -0.008 0.000 2.481 446 G HA2 0.560 4.518 3.960 -0.002 0.000 0.315 446 G HA3 0.560 4.518 3.960 -0.002 0.000 0.315 446 G C -1.060 173.814 174.900 -0.043 0.000 1.231 446 G CA -0.871 44.212 45.100 -0.028 0.000 0.968 446 G HN 0.425 nan 8.290 nan 0.000 0.482 447 E N 1.630 121.794 120.200 -0.059 0.000 2.014 447 E HA 0.284 4.633 4.350 -0.002 0.000 0.275 447 E C 0.197 176.726 176.600 -0.119 0.000 0.997 447 E CA -0.301 56.058 56.400 -0.069 0.000 0.804 447 E CB 1.055 30.724 29.700 -0.052 0.000 1.090 447 E HN 0.608 nan 8.360 nan 0.000 0.401 448 M N 2.779 122.287 119.600 -0.153 0.000 4.046 448 M HA -0.245 4.234 4.480 -0.002 0.000 0.157 448 M C -1.399 174.653 176.300 -0.413 0.000 1.532 448 M CA 0.943 56.082 55.300 -0.268 0.000 1.097 448 M CB 0.110 32.598 32.600 -0.186 0.000 1.346 448 M HN 0.393 nan 8.290 nan 0.000 0.191 449 K N 3.965 123.897 120.400 -0.781 0.000 2.098 449 K HA 0.516 4.835 4.320 -0.002 0.000 0.261 449 K C -0.367 175.570 176.600 -1.106 0.000 0.987 449 K CA -0.750 55.000 56.287 -0.896 0.000 0.916 449 K CB 1.550 33.460 32.500 -0.984 0.000 1.039 449 K HN 0.592 nan 8.250 nan 0.000 0.455 450 E N 1.369 121.190 120.200 -0.632 0.000 2.299 450 E HA 0.187 4.536 4.350 -0.002 0.000 0.265 450 E C -1.555 174.965 176.600 -0.133 0.000 0.911 450 E CA -0.645 55.531 56.400 -0.373 0.000 0.789 450 E CB 1.911 31.500 29.700 -0.185 0.000 1.246 450 E HN 0.438 nan 8.360 nan 0.000 0.427 451 Q N 2.011 121.848 119.800 0.062 0.000 2.296 451 Q HA 0.234 4.572 4.340 -0.002 0.000 0.254 451 Q C -1.709 174.327 176.000 0.059 0.000 0.936 451 Q CA -0.501 55.399 55.803 0.162 0.000 0.834 451 Q CB 1.831 30.799 28.738 0.384 0.000 1.340 451 Q HN 0.639 nan 8.270 nan 0.000 0.428 452 T N 0.613 115.153 114.554 -0.023 0.000 2.855 452 T HA 0.527 4.876 4.350 -0.002 0.000 0.281 452 T C -0.480 174.065 174.700 -0.258 0.000 1.007 452 T CA -0.653 61.329 62.100 -0.197 0.000 1.009 452 T CB 1.719 70.374 68.868 -0.355 0.000 0.983 452 T HN 0.386 nan 8.240 nan 0.000 0.455 453 E N 2.443 122.420 120.200 -0.372 0.000 2.179 453 E HA 0.322 4.671 4.350 -0.002 0.000 0.275 453 E C -1.299 174.861 176.600 -0.734 0.000 0.945 453 E CA -0.399 55.769 56.400 -0.386 0.000 0.792 453 E CB 1.289 30.817 29.700 -0.285 0.000 1.125 453 E HN 0.719 nan 8.360 nan 0.000 0.397 454 W N 1.468 122.550 121.300 -0.363 0.000 2.520 454 W HA 0.306 4.965 4.660 -0.002 0.000 0.323 454 W C 0.097 176.393 176.519 -0.372 0.000 1.062 454 W CA -0.442 56.718 57.345 -0.307 0.000 1.215 454 W CB 0.935 30.328 29.460 -0.111 0.000 1.340 454 W HN 0.442 nan 8.180 nan 0.000 0.516 455 H N 1.962 121.179 119.070 0.244 0.000 2.529 455 H HA 0.462 5.017 4.556 -0.002 0.000 0.348 455 H C -0.255 175.157 175.328 0.140 0.000 1.079 455 H CA -1.244 54.892 56.048 0.146 0.000 1.198 455 H CB 1.168 30.963 29.762 0.056 0.000 1.521 455 H HN -0.032 nan 8.280 nan 0.000 0.514 456 R N 2.546 123.187 120.500 0.234 0.000 2.234 456 R HA 0.315 4.654 4.340 -0.002 0.000 0.324 456 R C -0.904 175.417 176.300 0.036 0.000 1.054 456 R CA -0.621 55.561 56.100 0.136 0.000 0.912 456 R CB 0.853 31.239 30.300 0.144 0.000 1.030 456 R HN 0.312 nan 8.270 nan 0.000 0.455 457 V N 3.929 123.845 119.914 0.004 0.000 2.487 457 V HA 0.323 4.441 4.120 -0.002 0.000 0.298 457 V C -0.167 175.847 176.094 -0.134 0.000 1.028 457 V CA -0.856 61.406 62.300 -0.062 0.000 0.860 457 V CB 2.317 34.116 31.823 -0.040 0.000 0.991 457 V HN 0.394 nan 8.190 nan 0.000 0.427 458 V N 6.808 126.591 119.914 -0.218 0.000 2.384 458 V HA 0.493 4.612 4.120 -0.002 0.000 0.287 458 V C -0.165 175.597 176.094 -0.554 0.000 1.020 458 V CA -0.429 61.646 62.300 -0.376 0.000 0.850 458 V CB 1.595 33.157 31.823 -0.435 0.000 0.987 458 V HN 0.629 nan 8.190 nan 0.000 0.436 459 L N 5.090 126.003 121.223 -0.517 0.000 2.334 459 L HA 0.664 5.002 4.340 -0.002 0.000 0.275 459 L C -0.771 175.727 176.870 -0.621 0.000 1.036 459 L CA -0.236 54.330 54.840 -0.456 0.000 0.807 459 L CB 1.450 43.378 42.059 -0.217 0.000 1.231 459 L HN 0.426 nan 8.230 nan 0.000 0.438 460 F N -0.140 119.783 119.950 -0.045 0.000 2.598 460 F HA 0.755 5.281 4.527 -0.002 0.000 0.327 460 F C 1.024 176.801 175.800 -0.038 0.000 1.057 460 F CA -0.113 57.860 58.000 -0.044 0.000 0.957 460 F CB 1.234 40.213 39.000 -0.035 0.000 1.278 460 F HN 0.663 nan 8.300 nan 0.000 0.484 461 G N 1.389 110.307 108.800 0.195 0.000 2.614 461 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.303 461 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.303 461 G C 1.125 176.052 174.900 0.045 0.000 1.270 461 G CA 0.727 45.883 45.100 0.094 0.000 0.988 461 G HN 0.864 nan 8.290 nan 0.000 0.551 462 K N -0.028 120.399 120.400 0.044 0.000 2.209 462 K HA 0.099 4.418 4.320 -0.002 0.000 0.204 462 K C 2.732 179.346 176.600 0.024 0.000 1.048 462 K CA 1.582 57.889 56.287 0.033 0.000 0.940 462 K CB -0.283 32.242 32.500 0.042 0.000 0.729 462 K HN 0.471 nan 8.250 nan 0.000 0.451 463 L N 0.178 121.416 121.223 0.025 0.000 2.046 463 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 463 L C 2.533 179.389 176.870 -0.025 0.000 1.077 463 L CA 1.231 56.078 54.840 0.012 0.000 0.747 463 L CB -0.522 41.543 42.059 0.010 0.000 0.896 463 L HN 0.267 nan 8.230 nan 0.000 0.432 464 A N -0.175 122.613 122.820 -0.054 0.000 2.015 464 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 464 A C 2.091 179.603 177.584 -0.121 0.000 1.163 464 A CA 1.275 53.246 52.037 -0.110 0.000 0.646 464 A CB -0.266 18.648 19.000 -0.145 0.000 0.806 464 A HN 0.494 nan 8.150 nan 0.000 0.448 465 E N -0.380 119.768 120.200 -0.087 0.000 2.033 465 E HA -0.079 4.270 4.350 -0.002 0.000 0.189 465 E C 1.958 178.517 176.600 -0.069 0.000 0.979 465 E CA 1.038 57.388 56.400 -0.083 0.000 0.802 465 E CB -0.373 29.312 29.700 -0.024 0.000 0.763 465 E HN 0.315 nan 8.360 nan 0.000 0.449 466 V N 2.035 121.943 119.914 -0.011 0.000 2.252 466 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 466 V C 2.418 178.521 176.094 0.016 0.000 1.056 466 V CA 2.052 64.382 62.300 0.051 0.000 1.022 466 V CB -0.906 30.987 31.823 0.117 0.000 0.641 466 V HN 0.351 nan 8.190 nan 0.000 0.445 467 A N -0.576 122.244 122.820 -0.000 0.000 1.852 467 A HA -0.349 3.969 4.320 -0.002 0.000 0.217 467 A C 2.528 180.080 177.584 -0.053 0.000 1.215 467 A CA 2.871 54.903 52.037 -0.008 0.000 0.641 467 A CB -1.409 17.568 19.000 -0.038 0.000 0.838 467 A HN 0.505 nan 8.150 nan 0.000 0.450 468 S N -0.359 115.284 115.700 -0.095 0.000 2.399 468 S HA -0.294 4.175 4.470 -0.002 0.000 0.235 468 S C 1.819 176.334 174.600 -0.142 0.000 1.063 468 S CA 2.263 60.398 58.200 -0.107 0.000 1.070 468 S CB -0.488 62.638 63.200 -0.123 0.000 0.904 468 S HN 0.689 nan 8.310 nan 0.000 0.456 469 E N -1.799 118.233 120.200 -0.281 0.000 2.250 469 E HA -0.003 4.346 4.350 -0.002 0.000 0.192 469 E C 0.971 177.232 176.600 -0.565 0.000 0.986 469 E CA 0.783 56.879 56.400 -0.507 0.000 0.849 469 E CB 0.037 29.234 29.700 -0.838 0.000 0.797 469 E HN 0.697 nan 8.360 nan 0.000 0.482 470 Y N -0.180 120.128 120.300 0.014 0.000 2.453 470 Y HA 0.313 4.862 4.550 -0.001 0.000 0.247 470 Y C 0.480 176.387 175.900 0.013 0.000 1.124 470 Y CA -0.228 57.880 58.100 0.014 0.000 1.243 470 Y CB 0.729 39.197 38.460 0.014 0.000 1.213 470 Y HN -0.157 nan 8.280 nan 0.000 0.523 471 L N 3.111 124.395 121.223 0.101 0.000 2.317 471 L HA 0.626 4.965 4.340 -0.002 0.000 0.281 471 L C -0.090 176.806 176.870 0.044 0.000 1.024 471 L CA -0.729 54.155 54.840 0.073 0.000 0.810 471 L CB 1.771 43.861 42.059 0.051 0.000 1.240 471 L HN 0.087 nan 8.230 nan 0.000 0.427 472 R N 1.436 121.965 120.500 0.048 0.000 2.781 472 R HA 0.444 4.783 4.340 -0.002 0.000 0.269 472 R C -1.045 175.281 176.300 0.044 0.000 1.025 472 R CA -1.159 54.964 56.100 0.038 0.000 0.914 472 R CB 1.705 32.028 30.300 0.038 0.000 1.236 472 R HN 0.342 nan 8.270 nan 0.000 0.465 473 K N -0.053 120.373 120.400 0.042 0.000 2.561 473 K HA 0.011 4.330 4.320 -0.002 0.000 0.280 473 K C 0.716 177.349 176.600 0.055 0.000 0.975 473 K CA 2.178 58.497 56.287 0.054 0.000 1.024 473 K CB -0.057 32.471 32.500 0.047 0.000 0.883 473 K HN 0.851 nan 8.250 nan 0.000 0.496 474 G N 1.896 110.735 108.800 0.065 0.000 2.217 474 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 474 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 474 G C -0.029 174.900 174.900 0.048 0.000 0.990 474 G CA 0.272 45.405 45.100 0.055 0.000 0.627 474 G HN 0.640 nan 8.290 nan 0.000 0.522 475 S N 0.360 116.091 115.700 0.051 0.000 2.572 475 S HA 0.440 4.909 4.470 -0.002 0.000 0.279 475 S C 0.264 174.893 174.600 0.047 0.000 1.341 475 S CA 0.195 58.425 58.200 0.049 0.000 1.043 475 S CB 1.539 64.771 63.200 0.055 0.000 0.887 475 S HN 0.627 nan 8.310 nan 0.000 0.516 476 Q N 2.138 121.964 119.800 0.044 0.000 2.314 476 Q HA 0.568 4.906 4.340 -0.002 0.000 0.259 476 Q C -0.983 175.050 176.000 0.055 0.000 0.951 476 Q CA -0.673 55.156 55.803 0.044 0.000 0.909 476 Q CB 0.793 29.553 28.738 0.037 0.000 1.236 476 Q HN 0.592 nan 8.270 nan 0.000 0.444 477 V N 1.408 121.357 119.914 0.059 0.000 2.962 477 V HA 0.575 4.694 4.120 -0.002 0.000 0.313 477 V C -1.478 174.675 176.094 0.098 0.000 1.099 477 V CA -1.092 61.253 62.300 0.075 0.000 0.971 477 V CB 1.484 33.336 31.823 0.047 0.000 1.028 477 V HN 0.789 nan 8.190 nan 0.000 0.430 478 Y N 3.499 123.799 120.300 0.001 0.000 2.331 478 Y HA 0.828 5.377 4.550 -0.001 0.000 0.338 478 Y C -0.704 175.191 175.900 -0.009 0.000 0.992 478 Y CA -1.114 56.982 58.100 -0.006 0.000 1.121 478 Y CB 1.397 39.854 38.460 -0.006 0.000 1.184 478 Y HN 0.742 nan 8.280 nan 0.000 0.469 479 I N 5.884 126.048 120.570 -0.677 0.000 2.498 479 I HA 0.306 4.475 4.170 -0.002 0.000 0.290 479 I C -1.132 174.597 176.117 -0.646 0.000 1.032 479 I CA -0.802 60.186 61.300 -0.520 0.000 1.073 479 I CB 2.229 40.078 38.000 -0.251 0.000 1.251 479 I HN 0.642 nan 8.210 nan 0.000 0.426 480 E N 4.840 124.790 120.200 -0.416 0.000 2.267 480 E HA 0.625 4.974 4.350 -0.002 0.000 0.248 480 E C -0.765 175.763 176.600 -0.120 0.000 0.899 480 E CA -0.331 55.918 56.400 -0.252 0.000 0.764 480 E CB 1.450 31.075 29.700 -0.125 0.000 1.227 480 E HN 0.826 nan 8.360 nan 0.000 0.421 481 G N 2.848 111.582 108.800 -0.110 0.000 3.166 481 G HA2 0.463 4.421 3.960 -0.002 0.000 0.267 481 G HA3 0.463 4.421 3.960 -0.002 0.000 0.267 481 G C -1.257 173.615 174.900 -0.047 0.000 1.256 481 G CA -0.634 44.430 45.100 -0.061 0.000 0.859 481 G HN 0.493 nan 8.290 nan 0.000 0.590 482 Q N -0.819 118.963 119.800 -0.029 0.000 2.456 482 Q HA 0.642 4.981 4.340 -0.002 0.000 0.283 482 Q C -1.207 174.781 176.000 -0.021 0.000 1.084 482 Q CA -0.948 54.842 55.803 -0.021 0.000 0.801 482 Q CB 2.555 31.290 28.738 -0.005 0.000 1.434 482 Q HN 0.378 nan 8.270 nan 0.000 0.419 483 L N 1.411 122.623 121.223 -0.019 0.000 2.397 483 L HA 0.452 4.791 4.340 -0.002 0.000 0.271 483 L C 0.162 177.029 176.870 -0.005 0.000 1.148 483 L CA -0.251 54.580 54.840 -0.015 0.000 0.825 483 L CB 0.547 42.602 42.059 -0.007 0.000 1.117 483 L HN 0.486 nan 8.230 nan 0.000 0.456 484 R N 1.423 121.916 120.500 -0.012 0.000 2.515 484 R HA 0.382 4.721 4.340 -0.002 0.000 0.291 484 R C -1.530 174.767 176.300 -0.005 0.000 1.046 484 R CA -0.428 55.669 56.100 -0.005 0.000 0.914 484 R CB 2.104 32.399 30.300 -0.008 0.000 1.191 484 R HN 0.552 nan 8.270 nan 0.000 0.435 485 T N 5.131 119.702 114.554 0.027 0.000 2.779 485 T HA 0.459 4.808 4.350 -0.002 0.000 0.280 485 T C -0.372 174.380 174.700 0.087 0.000 0.987 485 T CA -0.652 61.485 62.100 0.063 0.000 0.966 485 T CB 0.845 69.758 68.868 0.074 0.000 0.933 485 T HN 0.513 nan 8.240 nan 0.000 0.442 486 R N 1.964 122.547 120.500 0.139 0.000 2.740 486 R HA 0.679 5.018 4.340 -0.002 0.000 0.282 486 R C -0.810 175.686 176.300 0.327 0.000 0.969 486 R CA -1.171 55.038 56.100 0.182 0.000 0.918 486 R CB 2.027 32.408 30.300 0.135 0.000 1.175 486 R HN 0.368 nan 8.270 nan 0.000 0.464 487 K N 2.477 123.042 120.400 0.274 0.000 2.095 487 K HA 0.464 4.783 4.320 -0.002 0.000 0.252 487 K C -1.281 175.575 176.600 0.425 0.000 0.977 487 K CA -0.641 55.801 56.287 0.259 0.000 0.900 487 K CB 1.063 33.630 32.500 0.112 0.000 1.060 487 K HN 0.735 nan 8.250 nan 0.000 0.449 488 W N -0.124 121.205 121.300 0.049 0.000 3.173 488 W HA 0.232 4.891 4.660 -0.002 0.000 0.313 488 W C -1.880 174.657 176.519 0.029 0.000 1.228 488 W CA -0.717 56.653 57.345 0.042 0.000 1.185 488 W CB -0.132 29.361 29.460 0.055 0.000 1.390 488 W HN 0.367 nan 8.180 nan 0.000 0.568 489 T N 1.903 116.540 114.554 0.139 0.000 2.771 489 T HA 0.192 4.541 4.350 -0.002 0.000 0.281 489 T C 0.761 175.513 174.700 0.086 0.000 0.982 489 T CA -0.106 61.983 62.100 -0.019 0.000 0.978 489 T CB 1.388 70.269 68.868 0.021 0.000 0.930 489 T HN 0.377 nan 8.240 nan 0.000 0.447 490 D N 2.020 122.373 120.400 -0.079 0.000 2.347 490 D HA -0.084 4.554 4.640 -0.002 0.000 0.215 490 D C 1.282 177.633 176.300 0.084 0.000 0.976 490 D CA 0.661 54.714 54.000 0.088 0.000 0.884 490 D CB 0.406 41.174 40.800 -0.052 0.000 0.915 490 D HN 0.612 nan 8.370 nan 0.000 0.526 491 Q N -1.968 117.852 119.800 0.033 0.000 2.789 491 Q HA -0.040 4.299 4.340 -0.002 0.000 0.179 491 Q C 0.074 176.078 176.000 0.006 0.000 0.673 491 Q CA 0.726 56.546 55.803 0.028 0.000 0.870 491 Q CB -0.758 27.992 28.738 0.020 0.000 1.028 491 Q HN 0.134 nan 8.270 nan 0.000 0.365 492 S N -0.183 115.506 115.700 -0.018 0.000 2.617 492 S HA 0.380 4.848 4.470 -0.002 0.000 0.278 492 S C 0.286 174.855 174.600 -0.051 0.000 1.082 492 S CA 0.280 58.465 58.200 -0.025 0.000 1.228 492 S CB 1.520 64.708 63.200 -0.019 0.000 1.130 492 S HN 0.541 nan 8.310 nan 0.000 0.621 493 G N 1.741 110.494 108.800 -0.079 0.000 2.325 493 G HA2 0.500 4.459 3.960 -0.002 0.000 0.298 493 G HA3 0.500 4.459 3.960 -0.002 0.000 0.298 493 G C -0.617 174.170 174.900 -0.189 0.000 1.134 493 G CA -0.257 44.772 45.100 -0.118 0.000 0.876 493 G HN 0.244 nan 8.290 nan 0.000 0.452 494 Q N 1.387 121.083 119.800 -0.174 0.000 2.296 494 Q HA 0.245 4.584 4.340 -0.002 0.000 0.262 494 Q C -0.855 174.942 176.000 -0.338 0.000 0.981 494 Q CA 0.057 55.728 55.803 -0.220 0.000 0.905 494 Q CB 1.082 29.743 28.738 -0.128 0.000 1.186 494 Q HN 0.482 nan 8.270 nan 0.000 0.399 495 D N 1.764 121.813 120.400 -0.585 0.000 2.527 495 D HA 0.469 5.107 4.640 -0.002 0.000 0.233 495 D C -0.739 175.241 176.300 -0.534 0.000 1.063 495 D CA -0.610 52.961 54.000 -0.714 0.000 0.880 495 D CB 1.479 41.501 40.800 -1.296 0.000 1.457 495 D HN 0.244 nan 8.370 nan 0.000 0.475 496 R N 0.585 120.992 120.500 -0.155 0.000 2.621 496 R HA 0.458 4.797 4.340 -0.002 0.000 0.292 496 R C -1.250 175.278 176.300 0.381 0.000 0.969 496 R CA -0.842 55.343 56.100 0.143 0.000 0.887 496 R CB 2.375 32.728 30.300 0.088 0.000 1.180 496 R HN 0.512 nan 8.270 nan 0.000 0.450 497 Y N 1.750 122.260 120.300 0.349 0.000 2.338 497 Y HA 0.342 4.890 4.550 -0.002 0.000 0.333 497 Y C -1.015 174.985 175.900 0.166 0.000 0.968 497 Y CA -0.845 57.430 58.100 0.291 0.000 1.123 497 Y CB 2.086 40.751 38.460 0.340 0.000 1.165 497 Y HN 0.460 nan 8.280 nan 0.000 0.452 498 T N 4.686 119.444 114.554 0.340 0.000 2.767 498 T HA 0.421 4.770 4.350 -0.002 0.000 0.284 498 T C -0.201 174.470 174.700 -0.049 0.000 0.973 498 T CA -0.316 61.841 62.100 0.094 0.000 0.996 498 T CB 1.153 70.097 68.868 0.126 0.000 0.927 498 T HN 0.763 nan 8.240 nan 0.000 0.456 499 T N 0.143 114.606 114.554 -0.151 0.000 2.841 499 T HA 0.586 4.935 4.350 -0.002 0.000 0.296 499 T C -1.226 173.419 174.700 -0.091 0.000 1.166 499 T CA -0.994 61.002 62.100 -0.173 0.000 1.007 499 T CB 2.142 70.787 68.868 -0.371 0.000 1.253 499 T HN 0.364 nan 8.240 nan 0.000 0.511 500 E N 1.576 121.730 120.200 -0.077 0.000 2.109 500 E HA 0.452 4.801 4.350 -0.002 0.000 0.278 500 E C -1.094 175.456 176.600 -0.083 0.000 0.954 500 E CA -0.592 55.765 56.400 -0.072 0.000 0.779 500 E CB 1.265 30.916 29.700 -0.082 0.000 1.093 500 E HN 0.579 nan 8.360 nan 0.000 0.401 501 V N 4.458 124.342 119.914 -0.049 0.000 2.481 501 V HA 0.257 4.375 4.120 -0.002 0.000 0.286 501 V C 0.185 176.282 176.094 0.005 0.000 1.042 501 V CA -0.837 61.456 62.300 -0.012 0.000 0.928 501 V CB 1.703 33.585 31.823 0.098 0.000 0.986 501 V HN 0.453 nan 8.190 nan 0.000 0.462 502 V N 6.025 125.934 119.914 -0.008 0.000 2.259 502 V HA 0.278 4.396 4.120 -0.002 0.000 0.267 502 V C 0.342 176.526 176.094 0.151 0.000 1.051 502 V CA -0.054 62.258 62.300 0.020 0.000 0.830 502 V CB 1.046 32.843 31.823 -0.042 0.000 1.080 502 V HN 0.666 nan 8.190 nan 0.000 0.467 503 V N 4.482 124.482 119.914 0.144 0.000 3.894 503 V HA 0.229 4.348 4.120 -0.002 0.000 0.268 503 V C 1.553 177.701 176.094 0.089 0.000 0.956 503 V CA 0.080 62.467 62.300 0.145 0.000 0.843 503 V CB 1.227 33.093 31.823 0.070 0.000 1.198 503 V HN 0.846 nan 8.190 nan 0.000 0.393 504 N N -0.027 118.704 118.700 0.051 0.000 2.331 504 N HA -0.101 4.637 4.740 -0.002 0.000 0.180 504 N C 1.359 176.889 175.510 0.032 0.000 1.019 504 N CA 1.599 54.671 53.050 0.037 0.000 0.881 504 N CB -0.227 38.270 38.487 0.017 0.000 0.972 504 N HN 0.652 nan 8.380 nan 0.000 0.435 505 V N -1.594 118.337 119.914 0.028 0.000 2.788 505 V HA 0.234 4.353 4.120 -0.002 0.000 0.251 505 V C 1.441 177.553 176.094 0.030 0.000 1.068 505 V CA 0.838 63.153 62.300 0.025 0.000 1.090 505 V CB -0.942 30.891 31.823 0.018 0.000 0.710 505 V HN 0.047 nan 8.190 nan 0.000 0.467 506 G N -0.302 108.515 108.800 0.029 0.000 2.516 506 G HA2 0.596 4.555 3.960 -0.002 0.000 0.276 506 G HA3 0.596 4.555 3.960 -0.002 0.000 0.276 506 G C 0.036 174.955 174.900 0.033 0.000 1.390 506 G CA -0.002 45.111 45.100 0.021 0.000 1.050 506 G HN 1.220 nan 8.290 nan 0.000 0.519 507 G N -2.921 105.891 108.800 0.019 0.000 2.441 507 G HA2 0.568 4.527 3.960 -0.002 0.000 0.294 507 G HA3 0.568 4.527 3.960 -0.002 0.000 0.294 507 G C -1.364 173.551 174.900 0.025 0.000 1.393 507 G CA 0.456 45.582 45.100 0.045 0.000 0.796 507 G HN 1.099 nan 8.290 nan 0.000 0.494 508 T N -0.832 113.762 114.554 0.066 0.000 2.982 508 T HA 0.667 5.016 4.350 -0.002 0.000 0.321 508 T C -1.241 173.534 174.700 0.125 0.000 1.229 508 T CA -0.395 61.747 62.100 0.070 0.000 1.044 508 T CB 1.454 70.333 68.868 0.019 0.000 1.184 508 T HN 0.733 nan 8.240 nan 0.000 0.477 509 M N 3.434 123.140 119.600 0.176 0.000 2.386 509 M HA 0.465 4.943 4.480 -0.002 0.000 0.293 509 M C -0.965 175.401 176.300 0.110 0.000 1.120 509 M CA -0.601 54.780 55.300 0.135 0.000 0.909 509 M CB 2.352 35.032 32.600 0.135 0.000 1.661 509 M HN 0.634 nan 8.290 nan 0.000 0.452 510 Q N 3.656 123.497 119.800 0.069 0.000 2.296 510 Q HA 0.244 4.582 4.340 -0.002 0.000 0.262 510 Q C -0.086 175.939 176.000 0.042 0.000 0.981 510 Q CA -0.006 55.830 55.803 0.056 0.000 0.905 510 Q CB 1.355 30.118 28.738 0.041 0.000 1.186 510 Q HN 0.641 nan 8.270 nan 0.000 0.399 511 M N 1.421 121.049 119.600 0.047 0.000 2.109 511 M HA 0.205 4.683 4.480 -0.002 0.000 0.187 511 M C 1.118 177.430 176.300 0.020 0.000 1.503 511 M CA 0.137 55.457 55.300 0.033 0.000 1.645 511 M CB -1.191 31.437 32.600 0.046 0.000 0.970 511 M HN 0.644 nan 8.290 nan 0.000 0.772 512 L N -1.126 120.110 121.223 0.021 0.000 5.531 512 L HA -0.243 4.096 4.340 -0.002 0.000 0.053 512 L C 0.676 177.550 176.870 0.007 0.000 2.831 512 L CA 1.915 56.764 54.840 0.016 0.000 1.552 512 L CB -2.397 39.673 42.059 0.019 0.000 2.889 512 L HN 0.750 nan 8.230 nan 0.000 0.964 513 G N -1.220 107.582 108.800 0.004 0.000 2.638 513 G HA2 0.702 4.660 3.960 -0.002 0.000 0.302 513 G HA3 0.702 4.660 3.960 -0.002 0.000 0.302 513 G C -0.242 174.653 174.900 -0.009 0.000 1.365 513 G CA 0.131 45.229 45.100 -0.003 0.000 0.987 513 G HN 1.746 nan 8.290 nan 0.000 0.495 514 G N 0.108 108.899 108.800 -0.015 0.000 2.767 514 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.686 514 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.686 514 G C 0.068 174.950 174.900 -0.031 0.000 1.213 514 G CA 0.094 45.180 45.100 -0.024 0.000 0.803 514 G HN 0.806 nan 8.290 nan 0.000 0.603 515 R N 0.475 120.952 120.500 -0.039 0.000 2.650 515 R HA 0.459 4.798 4.340 -0.002 0.000 0.232 515 R C 1.319 177.576 176.300 -0.073 0.000 1.247 515 R CA -0.276 55.797 56.100 -0.045 0.000 1.061 515 R CB 0.223 30.499 30.300 -0.040 0.000 1.279 515 R HN 0.637 nan 8.270 nan 0.000 0.549 516 Q N -1.272 118.479 119.800 -0.082 0.000 2.986 516 Q HA 0.283 4.622 4.340 -0.002 0.000 0.310 516 Q C 0.494 176.407 176.000 -0.144 0.000 1.148 516 Q CA 0.732 56.451 55.803 -0.140 0.000 0.373 516 Q CB 0.006 28.678 28.738 -0.110 0.000 5.539 516 Q HN 0.797 nan 8.270 nan 0.000 0.325 517 G N -1.371 107.356 108.800 -0.122 0.000 3.420 517 G HA2 0.368 4.327 3.960 -0.002 0.000 0.183 517 G HA3 0.368 4.327 3.960 -0.002 0.000 0.183 517 G C -0.587 174.286 174.900 -0.045 0.000 1.315 517 G CA 0.109 45.156 45.100 -0.090 0.000 0.958 517 G HN 0.498 nan 8.290 nan 0.000 0.745 518 G N 0.199 108.984 108.800 -0.026 0.000 2.519 518 G HA2 0.533 4.492 3.960 -0.002 0.000 0.306 518 G HA3 0.533 4.492 3.960 -0.002 0.000 0.306 518 G C 0.988 175.888 174.900 0.001 0.000 0.965 518 G CA 0.858 45.954 45.100 -0.007 0.000 1.291 518 G HN 1.846 nan 8.290 nan 0.000 0.450 519 G N 0.380 109.179 108.800 -0.003 0.000 2.333 519 G HA2 0.279 4.238 3.960 -0.002 0.000 0.296 519 G HA3 0.279 4.238 3.960 -0.002 0.000 0.296 519 G C 0.325 175.230 174.900 0.007 0.000 1.059 519 G CA 0.374 45.476 45.100 0.003 0.000 1.050 519 G HN 1.948 nan 8.290 nan 0.000 0.508 520 A N -0.258 122.560 122.820 -0.002 0.000 2.610 520 A HA 0.936 5.254 4.320 -0.002 0.000 0.291 520 A C -2.916 174.662 177.584 -0.010 0.000 1.086 520 A CA -1.207 50.832 52.037 0.003 0.000 0.677 520 A CB 1.266 20.270 19.000 0.007 0.000 1.278 520 A HN 0.181 nan 8.150 nan 0.000 0.414 521 P HA 0.521 nan 4.420 nan 0.000 0.268 521 P C 0.090 177.409 177.300 0.032 0.000 1.205 521 P CA 0.697 63.813 63.100 0.027 0.000 0.771 521 P CB 1.327 33.049 31.700 0.038 0.000 0.858 522 A N 1.827 124.672 122.820 0.042 0.000 4.834 522 A HA 0.919 5.238 4.320 -0.002 0.000 0.203 522 A C -0.561 177.049 177.584 0.044 0.000 0.816 522 A CA -0.073 51.987 52.037 0.038 0.000 0.730 522 A CB 0.697 19.716 19.000 0.032 0.000 1.852 522 A HN 0.647 nan 8.150 nan 0.000 0.922 523 G N -0.936 107.888 108.800 0.040 0.000 1.873 523 G HA2 0.556 4.514 3.960 -0.002 0.000 0.199 523 G HA3 0.556 4.514 3.960 -0.002 0.000 0.199 523 G C 0.149 175.070 174.900 0.036 0.000 1.821 523 G CA 0.271 45.395 45.100 0.041 0.000 0.955 523 G HN 1.745 nan 8.290 nan 0.000 0.616 524 G N 0.770 109.591 108.800 0.034 0.000 2.109 524 G HA2 0.349 4.308 3.960 -0.002 0.000 0.249 524 G HA3 0.349 4.308 3.960 -0.002 0.000 0.249 524 G C 0.595 175.510 174.900 0.026 0.000 1.126 524 G CA 1.088 46.205 45.100 0.028 0.000 0.923 524 G HN 1.159 nan 8.290 nan 0.000 0.439 525 N N 1.046 119.760 118.700 0.022 0.000 2.587 525 N HA -0.028 4.711 4.740 -0.002 0.000 0.341 525 N C -0.548 174.971 175.510 0.016 0.000 0.585 525 N CA -0.331 52.730 53.050 0.019 0.000 1.401 525 N CB 0.092 38.592 38.487 0.022 0.000 1.700 525 N HN 0.420 nan 8.380 nan 0.000 1.698 526 I N 1.101 121.680 120.570 0.016 0.000 2.465 526 I HA 0.692 4.861 4.170 -0.002 0.000 0.291 526 I C 0.197 176.323 176.117 0.014 0.000 1.014 526 I CA 0.394 61.702 61.300 0.013 0.000 1.093 526 I CB 0.781 38.788 38.000 0.013 0.000 1.267 526 I HN 0.636 nan 8.210 nan 0.000 0.431 527 G N 4.588 113.395 108.800 0.012 0.000 2.292 527 G HA2 0.489 4.448 3.960 -0.002 0.000 0.194 527 G HA3 0.489 4.448 3.960 -0.002 0.000 0.194 527 G C -0.305 174.602 174.900 0.011 0.000 1.329 527 G CA 0.301 45.408 45.100 0.011 0.000 1.100 527 G HN 1.720 nan 8.290 nan 0.000 0.470 528 G N -2.377 106.430 108.800 0.011 0.000 2.373 528 G HA2 0.519 4.478 3.960 -0.002 0.000 0.634 528 G HA3 0.519 4.478 3.960 -0.002 0.000 0.634 528 G C 0.709 175.615 174.900 0.010 0.000 1.267 528 G CA 0.964 46.071 45.100 0.011 0.000 1.008 528 G HN 2.228 nan 8.290 nan 0.000 0.497 529 G N -2.433 106.373 108.800 0.010 0.000 2.868 529 G HA2 0.470 4.429 3.960 -0.002 0.000 0.201 529 G HA3 0.470 4.429 3.960 -0.002 0.000 0.201 529 G C 0.564 175.470 174.900 0.010 0.000 1.130 529 G CA 1.281 46.387 45.100 0.010 0.000 0.777 529 G HN 1.600 nan 8.290 nan 0.000 0.680 530 Q N 0.520 120.327 119.800 0.011 0.000 2.460 530 Q HA -0.103 4.236 4.340 -0.002 0.000 0.311 530 Q C -2.439 173.568 176.000 0.012 0.000 1.396 530 Q CA 0.365 56.175 55.803 0.012 0.000 0.838 530 Q CB -1.862 26.882 28.738 0.011 0.000 1.140 530 Q HN 0.376 nan 8.270 nan 0.000 0.415 531 P HA -0.070 nan 4.420 nan 0.000 0.261 531 P C -0.520 176.789 177.300 0.015 0.000 1.183 531 P CA 0.329 63.436 63.100 0.012 0.000 0.761 531 P CB 0.586 32.293 31.700 0.013 0.000 0.785 532 Q N 2.663 122.470 119.800 0.012 0.000 2.563 532 Q HA 0.490 4.829 4.340 -0.002 0.000 0.232 532 Q C -0.086 175.921 176.000 0.012 0.000 1.106 532 Q CA -0.365 55.447 55.803 0.014 0.000 0.913 532 Q CB -0.100 28.645 28.738 0.011 0.000 1.175 532 Q HN 0.661 nan 8.270 nan 0.000 0.540 533 G N 1.835 110.646 108.800 0.018 0.000 5.102 533 G HA2 0.364 4.322 3.960 -0.002 0.000 0.212 533 G HA3 0.364 4.322 3.960 -0.002 0.000 0.212 533 G C -0.073 174.845 174.900 0.030 0.000 0.832 533 G CA 0.046 45.154 45.100 0.014 0.000 0.718 533 G HN 0.660 nan 8.290 nan 0.000 0.506 534 G N -0.420 108.410 108.800 0.050 0.000 3.227 534 G HA2 0.372 4.331 3.960 -0.002 0.000 0.171 534 G HA3 0.372 4.331 3.960 -0.002 0.000 0.171 534 G C 0.332 175.311 174.900 0.132 0.000 1.463 534 G CA -0.601 44.559 45.100 0.100 0.000 1.016 534 G HN 0.200 nan 8.290 nan 0.000 0.594 535 W N 0.562 121.862 121.300 0.001 0.000 3.278 535 W HA 0.465 5.124 4.660 -0.002 0.000 0.308 535 W C 1.047 177.567 176.519 0.001 0.000 1.253 535 W CA 0.633 57.979 57.345 0.001 0.000 1.759 535 W CB 0.716 30.176 29.460 0.001 0.000 1.093 535 W HN 0.771 nan 8.180 nan 0.000 0.648 536 G N -1.954 106.940 108.800 0.156 0.000 2.725 536 G HA2 0.034 3.993 3.960 -0.002 0.000 0.098 536 G HA3 0.034 3.993 3.960 -0.002 0.000 0.098 536 G C 0.050 174.988 174.900 0.062 0.000 1.188 536 G CA 0.003 45.157 45.100 0.090 0.000 1.237 536 G HN -0.110 nan 8.290 nan 0.000 0.596 537 Q N 0.159 119.997 119.800 0.064 0.000 2.502 537 Q HA -0.132 4.207 4.340 -0.002 0.000 0.273 537 Q C -1.197 174.818 176.000 0.025 0.000 1.127 537 Q CA 1.125 56.954 55.803 0.044 0.000 0.952 537 Q CB -1.020 27.744 28.738 0.044 0.000 1.333 537 Q HN 0.430 nan 8.270 nan 0.000 0.494 538 P HA -0.126 nan 4.420 nan 0.000 0.237 538 P C 0.535 177.839 177.300 0.008 0.000 1.178 538 P CA 0.744 63.848 63.100 0.007 0.000 0.766 538 P CB 0.245 31.944 31.700 -0.003 0.000 0.876 539 Q N 0.061 119.869 119.800 0.014 0.000 1.669 539 Q HA -0.015 4.324 4.340 -0.002 0.000 0.410 539 Q C 0.539 176.546 176.000 0.011 0.000 0.936 539 Q CA 0.173 55.983 55.803 0.012 0.000 0.895 539 Q CB -0.722 28.026 28.738 0.015 0.000 0.941 539 Q HN 0.076 nan 8.270 nan 0.000 0.409 540 Q N 1.621 121.429 119.800 0.013 0.000 2.380 540 Q HA -0.055 4.284 4.340 -0.002 0.000 0.338 540 Q C -2.261 173.745 176.000 0.010 0.000 1.193 540 Q CA 0.063 55.873 55.803 0.012 0.000 1.023 540 Q CB -0.615 28.131 28.738 0.013 0.000 1.252 540 Q HN 0.118 nan 8.270 nan 0.000 0.422 541 P HA -0.144 nan 4.420 nan 0.000 0.266 541 P C -0.185 177.120 177.300 0.008 0.000 1.186 541 P CA 0.414 63.518 63.100 0.007 0.000 0.767 541 P CB 0.451 32.155 31.700 0.007 0.000 0.820 542 Q N 1.569 121.373 119.800 0.007 0.000 2.488 542 Q HA 0.075 4.414 4.340 -0.002 0.000 0.211 542 Q C 1.055 177.060 176.000 0.008 0.000 0.967 542 Q CA 0.523 56.331 55.803 0.008 0.000 0.926 542 Q CB -0.270 28.471 28.738 0.006 0.000 0.992 542 Q HN 0.825 nan 8.270 nan 0.000 0.506 543 G N 0.027 108.831 108.800 0.008 0.000 2.901 543 G HA2 0.009 3.968 3.960 -0.002 0.000 0.654 543 G HA3 0.009 3.968 3.960 -0.002 0.000 0.654 543 G C 0.081 174.985 174.900 0.008 0.000 1.550 543 G CA -0.322 44.782 45.100 0.008 0.000 0.978 543 G HN 0.698 nan 8.290 nan 0.000 0.566 544 G N 0.000 108.805 108.800 0.008 0.000 5.446 544 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 544 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 544 G CA 0.000 45.105 45.100 0.008 0.000 0.502 544 G HN 0.000 nan 8.290 nan 0.000 0.925