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 1f90_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQMTQTPLT LSVTIGQPAS IScESSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFTGSGSGTD FTLRISRVEA EDLGVYYcVQ GTHFPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 V N 2.787 122.687 119.914 -0.023 0.000 2.439 2 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 2 V C 0.573 176.669 176.094 0.005 0.000 1.040 2 V CA -0.055 62.229 62.300 -0.027 0.000 1.002 2 V CB 0.406 32.209 31.823 -0.032 0.000 1.000 2 V HN 0.456 nan 8.190 nan 0.000 0.477 3 Q N 5.272 125.079 119.800 0.011 0.000 2.259 3 Q HA 0.679 5.019 4.340 -0.000 0.000 0.246 3 Q C -0.937 175.086 176.000 0.039 0.000 0.920 3 Q CA -0.727 55.093 55.803 0.029 0.000 0.895 3 Q CB 1.423 30.178 28.738 0.029 0.000 1.220 3 Q HN 0.478 nan 8.270 nan 0.000 0.439 4 M N 2.240 121.868 119.600 0.048 0.000 2.253 4 M HA 0.375 4.854 4.480 -0.000 0.000 0.314 4 M C -1.129 175.211 176.300 0.066 0.000 1.019 4 M CA -0.409 54.922 55.300 0.051 0.000 0.932 4 M CB 1.753 34.367 32.600 0.024 0.000 1.606 4 M HN 0.742 nan 8.290 nan 0.000 0.430 5 T N 3.576 118.173 114.554 0.073 0.000 2.797 5 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 5 T C -0.170 174.589 174.700 0.098 0.000 0.991 5 T CA -0.718 61.428 62.100 0.077 0.000 0.979 5 T CB 1.694 70.599 68.868 0.063 0.000 0.943 5 T HN 0.500 nan 8.240 nan 0.000 0.444 6 Q N 1.494 121.357 119.800 0.106 0.000 2.345 6 Q HA 0.746 5.085 4.340 -0.000 0.000 0.268 6 Q C -0.598 175.467 176.000 0.108 0.000 1.054 6 Q CA -1.108 54.778 55.803 0.138 0.000 0.835 6 Q CB 2.244 31.082 28.738 0.166 0.000 1.339 6 Q HN 0.798 nan 8.270 nan 0.000 0.447 7 T N -1.597 113.024 114.554 0.111 0.000 2.982 7 T HA 0.553 4.902 4.350 -0.000 0.000 0.321 7 T C -2.819 171.919 174.700 0.063 0.000 1.229 7 T CA -1.654 60.490 62.100 0.073 0.000 1.044 7 T CB 1.815 70.718 68.868 0.057 0.000 1.184 7 T HN 0.297 nan 8.240 nan 0.000 0.477 8 P HA 0.307 nan 4.420 nan 0.000 0.279 8 P C 0.649 177.973 177.300 0.041 0.000 1.282 8 P CA -0.723 62.397 63.100 0.033 0.000 0.788 8 P CB 0.801 32.512 31.700 0.019 0.000 1.139 9 L N -1.100 120.143 121.223 0.033 0.000 2.131 9 L HA 0.066 4.405 4.340 -0.000 0.000 0.206 9 L C 1.556 178.444 176.870 0.030 0.000 1.087 9 L CA 1.733 56.593 54.840 0.033 0.000 0.767 9 L CB -2.167 39.907 42.059 0.025 0.000 0.917 9 L HN 0.530 nan 8.230 nan 0.000 0.441 10 T N -2.082 112.487 114.554 0.026 0.000 2.906 10 T HA 0.652 5.002 4.350 -0.000 0.000 0.295 10 T C -0.962 173.754 174.700 0.025 0.000 1.075 10 T CA -0.655 61.462 62.100 0.029 0.000 1.005 10 T CB 2.773 71.656 68.868 0.024 0.000 1.136 10 T HN -0.094 nan 8.240 nan 0.000 0.498 11 L N 1.316 122.557 121.223 0.030 0.000 2.476 11 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 11 L C -0.672 176.218 176.870 0.033 0.000 0.965 11 L CA -0.260 54.589 54.840 0.016 0.000 0.845 11 L CB 2.330 44.379 42.059 -0.016 0.000 1.259 11 L HN 0.895 nan 8.230 nan 0.000 0.403 12 S N 3.948 119.670 115.700 0.037 0.000 2.520 12 S HA 0.813 5.283 4.470 -0.000 0.000 0.324 12 S C -0.896 173.726 174.600 0.036 0.000 1.069 12 S CA -0.402 57.836 58.200 0.062 0.000 1.121 12 S CB 0.486 63.740 63.200 0.090 0.000 0.971 12 S HN 0.408 nan 8.310 nan 0.000 0.463 13 V N 3.823 123.751 119.914 0.024 0.000 2.715 13 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 13 V C 0.676 176.766 176.094 -0.007 0.000 1.054 13 V CA -0.835 61.462 62.300 -0.005 0.000 0.928 13 V CB 2.039 33.841 31.823 -0.034 0.000 1.007 13 V HN 0.715 nan 8.190 nan 0.000 0.437 14 T N 3.680 118.222 114.554 -0.020 0.000 2.909 14 T HA 0.522 4.872 4.350 -0.000 0.000 0.289 14 T C 0.144 174.820 174.700 -0.041 0.000 1.005 14 T CA -0.158 61.923 62.100 -0.032 0.000 1.084 14 T CB 0.373 69.223 68.868 -0.031 0.000 0.975 14 T HN 0.399 nan 8.240 nan 0.000 0.509 15 I N 2.940 123.483 120.570 -0.046 0.000 2.710 15 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 15 I C 1.624 177.714 176.117 -0.045 0.000 1.181 15 I CA 1.014 62.287 61.300 -0.044 0.000 1.430 15 I CB 0.392 38.367 38.000 -0.042 0.000 1.367 15 I HN 1.010 nan 8.210 nan 0.000 0.577 16 G N 4.047 112.817 108.800 -0.050 0.000 2.284 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.230 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.230 16 G C 0.369 175.234 174.900 -0.059 0.000 1.021 16 G CA -0.507 44.563 45.100 -0.051 0.000 0.619 16 G HN 0.523 nan 8.290 nan 0.000 0.510 17 Q N 1.653 121.418 119.800 -0.058 0.000 2.368 17 Q HA 0.436 4.776 4.340 -0.000 0.000 0.237 17 Q C -2.118 173.832 176.000 -0.084 0.000 0.987 17 Q CA -1.092 54.674 55.803 -0.061 0.000 0.896 17 Q CB 1.268 29.975 28.738 -0.050 0.000 1.241 17 Q HN 0.417 nan 8.270 nan 0.000 0.485 18 P HA 0.448 nan 4.420 nan 0.000 0.282 18 P C -1.593 175.636 177.300 -0.118 0.000 1.259 18 P CA -0.399 62.633 63.100 -0.113 0.000 0.826 18 P CB 1.415 33.056 31.700 -0.097 0.000 1.064 19 A N 1.360 124.085 122.820 -0.157 0.000 2.539 19 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 19 A C -0.798 176.673 177.584 -0.188 0.000 1.073 19 A CA -0.493 51.448 52.037 -0.161 0.000 0.700 19 A CB 1.327 20.216 19.000 -0.184 0.000 1.296 19 A HN 0.602 nan 8.150 nan 0.000 0.405 20 S N 0.388 115.991 115.700 -0.162 0.000 2.536 20 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 20 S C -0.964 173.550 174.600 -0.143 0.000 1.134 20 S CA -0.516 57.586 58.200 -0.162 0.000 0.897 20 S CB 0.975 64.111 63.200 -0.106 0.000 1.094 20 S HN 0.678 nan 8.310 nan 0.000 0.473 21 I N 1.799 122.266 120.570 -0.172 0.000 2.569 21 I HA 0.535 4.705 4.170 -0.000 0.000 0.296 21 I C -0.293 175.865 176.117 0.069 0.000 1.028 21 I CA -0.697 60.557 61.300 -0.077 0.000 1.082 21 I CB 2.472 40.386 38.000 -0.142 0.000 1.264 21 I HN 0.648 nan 8.210 nan 0.000 0.429 22 S N 3.164 118.965 115.700 0.168 0.000 2.537 22 S HA 0.530 4.999 4.470 -0.000 0.000 0.301 22 S C -1.114 173.683 174.600 0.327 0.000 1.092 22 S CA -0.560 57.781 58.200 0.236 0.000 1.048 22 S CB 1.965 65.241 63.200 0.127 0.000 1.053 22 S HN 0.680 nan 8.310 nan 0.000 0.501 23 c N 2.646 121.461 118.600 0.358 0.000 2.481 23 c HA 0.680 5.250 4.570 -0.000 0.000 0.324 23 c C -1.336 172.889 174.090 0.225 0.000 1.170 23 c CA -0.507 55.987 56.329 0.275 0.000 1.361 23 c CB 0.501 43.129 42.510 0.196 0.000 1.977 23 c HN 0.940 nan 8.230 nan 0.000 0.459 24 E N 2.349 122.637 120.200 0.146 0.000 2.199 24 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 24 E C -0.521 176.144 176.600 0.109 0.000 0.899 24 E CA -0.078 56.381 56.400 0.099 0.000 0.772 24 E CB 1.879 31.612 29.700 0.055 0.000 1.155 24 E HN 0.746 nan 8.360 nan 0.000 0.408 25 S N 0.258 116.031 115.700 0.122 0.000 2.593 25 S HA 0.338 4.808 4.470 -0.000 0.000 0.297 25 S C 0.910 175.551 174.600 0.068 0.000 1.112 25 S CA -0.256 58.014 58.200 0.116 0.000 1.043 25 S CB 1.587 64.902 63.200 0.192 0.000 1.054 25 S HN 0.432 nan 8.310 nan 0.000 0.516 26 S N 1.369 117.095 115.700 0.043 0.000 2.423 26 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 26 S C 1.332 175.937 174.600 0.008 0.000 1.014 26 S CA 1.066 59.275 58.200 0.016 0.000 0.965 26 S CB -0.708 62.490 63.200 -0.002 0.000 0.785 26 S HN 1.278 nan 8.310 nan 0.000 0.495 27 S N 1.106 116.820 115.700 0.023 0.000 2.699 27 S HA 0.083 4.553 4.470 -0.000 0.000 0.277 27 S C 1.049 175.661 174.600 0.019 0.000 1.062 27 S CA 0.102 58.315 58.200 0.022 0.000 1.116 27 S CB -0.847 62.368 63.200 0.026 0.000 0.977 27 S HN 0.558 nan 8.310 nan 0.000 0.498 28 N N 2.425 121.143 118.700 0.029 0.000 2.434 28 N HA 0.255 4.994 4.740 -0.000 0.000 0.196 28 N C 1.368 176.877 175.510 -0.002 0.000 1.183 28 N CA 1.056 54.122 53.050 0.027 0.000 0.849 28 N CB -0.350 38.174 38.487 0.061 0.000 0.992 28 N HN 0.818 nan 8.380 nan 0.000 0.460 29 G N -0.098 108.691 108.800 -0.019 0.000 2.320 29 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.242 29 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.242 29 G C 0.012 174.860 174.900 -0.087 0.000 1.033 29 G CA 0.471 45.549 45.100 -0.038 0.000 0.620 29 G HN 0.526 nan 8.290 nan 0.000 0.517 30 K N 0.904 121.210 120.400 -0.156 0.000 2.107 30 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 30 K C 0.166 176.496 176.600 -0.450 0.000 1.012 30 K CA 0.473 56.570 56.287 -0.317 0.000 0.920 30 K CB 1.083 33.308 32.500 -0.459 0.000 1.033 30 K HN 0.418 nan 8.250 nan 0.000 0.478 31 T N -0.522 113.742 114.554 -0.484 0.000 2.906 31 T HA 0.292 4.642 4.350 -0.000 0.000 0.302 31 T C -1.075 173.347 174.700 -0.463 0.000 1.002 31 T CA -0.815 61.059 62.100 -0.378 0.000 0.988 31 T CB 0.059 68.872 68.868 -0.092 0.000 0.972 31 T HN 0.348 nan 8.240 nan 0.000 0.447 32 Y N 4.353 124.596 120.300 -0.095 0.000 2.594 32 Y HA 0.550 5.099 4.550 -0.000 0.000 0.344 32 Y C 0.077 175.850 175.900 -0.211 0.000 1.185 32 Y CA -1.125 56.904 58.100 -0.118 0.000 1.565 32 Y CB 0.062 38.465 38.460 -0.095 0.000 1.415 32 Y HN 0.632 nan 8.280 nan 0.000 0.488 33 L N 3.957 125.057 121.223 -0.205 0.000 2.410 33 L HA 0.617 4.957 4.340 -0.000 0.000 0.270 33 L C -1.313 175.383 176.870 -0.289 0.000 0.983 33 L CA -0.398 54.200 54.840 -0.403 0.000 0.822 33 L CB 1.262 42.795 42.059 -0.877 0.000 1.285 33 L HN 0.411 nan 8.230 nan 0.000 0.409 34 N N 3.196 121.709 118.700 -0.312 0.000 2.312 34 N HA 0.465 5.205 4.740 -0.000 0.000 0.296 34 N C -1.876 173.471 175.510 -0.271 0.000 1.193 34 N CA -0.328 52.631 53.050 -0.153 0.000 0.773 34 N CB 1.713 40.173 38.487 -0.045 0.000 1.435 34 N HN 0.517 nan 8.380 nan 0.000 0.484 35 W N 0.985 122.313 121.300 0.047 0.000 2.587 35 W HA 0.612 5.272 4.660 -0.000 0.000 0.324 35 W C -0.389 176.179 176.519 0.082 0.000 1.040 35 W CA -0.552 56.847 57.345 0.090 0.000 1.222 35 W CB 1.238 30.768 29.460 0.116 0.000 1.381 35 W HN 0.087 nan 8.180 nan 0.000 0.483 36 L N 4.419 125.872 121.223 0.384 0.000 2.354 36 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 36 L C -1.004 175.952 176.870 0.145 0.000 1.005 36 L CA -1.439 53.542 54.840 0.236 0.000 0.819 36 L CB 1.625 43.836 42.059 0.253 0.000 1.311 36 L HN 0.188 nan 8.230 nan 0.000 0.423 37 L N 2.335 123.530 121.223 -0.047 0.000 2.362 37 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 37 L C -0.759 176.043 176.870 -0.114 0.000 0.998 37 L CA 0.003 54.654 54.840 -0.314 0.000 0.820 37 L CB 1.852 43.619 42.059 -0.486 0.000 1.270 37 L HN 0.688 nan 8.230 nan 0.000 0.415 38 Q N 4.935 124.692 119.800 -0.071 0.000 2.363 38 Q HA 0.483 4.823 4.340 -0.000 0.000 0.265 38 Q C -1.049 174.939 176.000 -0.019 0.000 1.032 38 Q CA -0.606 55.215 55.803 0.029 0.000 0.746 38 Q CB 0.994 29.854 28.738 0.204 0.000 1.237 38 Q HN 0.689 nan 8.270 nan 0.000 0.475 39 R N 3.849 124.332 120.500 -0.028 0.000 2.459 39 R HA 0.345 4.685 4.340 -0.000 0.000 0.281 39 R C -2.361 173.941 176.300 0.004 0.000 1.050 39 R CA -1.874 54.216 56.100 -0.017 0.000 1.055 39 R CB 0.399 30.688 30.300 -0.019 0.000 1.045 39 R HN 0.487 nan 8.270 nan 0.000 0.495 40 P HA -0.098 nan 4.420 nan 0.000 0.258 40 P C 0.527 177.833 177.300 0.010 0.000 1.172 40 P CA 1.236 64.347 63.100 0.018 0.000 0.762 40 P CB 0.324 32.034 31.700 0.016 0.000 0.764 41 G N 1.856 110.664 108.800 0.013 0.000 2.179 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 41 G C 0.044 174.943 174.900 -0.000 0.000 0.977 41 G CA -0.192 44.911 45.100 0.006 0.000 0.641 41 G HN 0.564 nan 8.290 nan 0.000 0.533 42 Q N -0.357 119.442 119.800 -0.000 0.000 2.552 42 Q HA 0.686 5.026 4.340 -0.000 0.000 0.289 42 Q C 0.082 176.077 176.000 -0.008 0.000 1.097 42 Q CA -0.280 55.519 55.803 -0.007 0.000 0.812 42 Q CB 1.815 30.547 28.738 -0.010 0.000 1.460 42 Q HN 0.508 nan 8.270 nan 0.000 0.452 43 S N -0.128 115.562 115.700 -0.016 0.000 2.654 43 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 43 S C -2.510 172.078 174.600 -0.019 0.000 1.180 43 S CA -1.381 56.804 58.200 -0.026 0.000 1.021 43 S CB 0.648 63.828 63.200 -0.033 0.000 1.018 43 S HN 0.272 nan 8.310 nan 0.000 0.532 44 P HA 0.124 nan 4.420 nan 0.000 0.266 44 P C -0.759 176.540 177.300 -0.001 0.000 1.186 44 P CA 0.096 63.198 63.100 0.003 0.000 0.767 44 P CB 0.309 31.994 31.700 -0.024 0.000 0.820 45 K N 2.400 122.800 120.400 0.001 0.000 2.443 45 K HA 0.326 4.646 4.320 -0.000 0.000 0.252 45 K C -0.441 176.161 176.600 0.004 0.000 0.933 45 K CA -0.887 55.392 56.287 -0.013 0.000 0.792 45 K CB 1.456 33.933 32.500 -0.038 0.000 1.185 45 K HN 0.295 nan 8.250 nan 0.000 0.425 46 R N 4.428 124.936 120.500 0.015 0.000 2.438 46 R HA 0.179 4.519 4.340 -0.000 0.000 0.287 46 R C 0.357 176.682 176.300 0.041 0.000 1.077 46 R CA 0.121 56.250 56.100 0.049 0.000 1.034 46 R CB 0.512 30.836 30.300 0.039 0.000 0.993 46 R HN 0.704 nan 8.270 nan 0.000 0.459 47 L N 4.227 125.495 121.223 0.075 0.000 2.526 47 L HA 0.330 4.670 4.340 -0.000 0.000 0.210 47 L C 0.273 177.220 176.870 0.128 0.000 1.048 47 L CA 0.258 55.108 54.840 0.016 0.000 0.852 47 L CB 0.442 42.417 42.059 -0.141 0.000 1.128 47 L HN 0.544 nan 8.230 nan 0.000 0.482 48 I N -0.659 120.053 120.570 0.237 0.000 2.647 48 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 48 I C -1.297 175.013 176.117 0.321 0.000 1.078 48 I CA -0.917 60.545 61.300 0.270 0.000 1.048 48 I CB 2.372 40.550 38.000 0.297 0.000 1.239 48 I HN -0.080 nan 8.210 nan 0.000 0.421 49 Y N 3.065 123.418 120.300 0.089 0.000 2.605 49 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 49 Y C -0.039 175.880 175.900 0.032 0.000 1.036 49 Y CA -2.025 56.102 58.100 0.045 0.000 1.065 49 Y CB 0.897 39.378 38.460 0.035 0.000 1.288 49 Y HN 0.442 nan 8.280 nan 0.000 0.481 50 L N 2.162 123.423 121.223 0.063 0.000 3.677 50 L HA -0.374 3.966 4.340 -0.000 0.000 0.464 50 L C 0.727 177.533 176.870 -0.107 0.000 1.278 50 L CA 0.673 55.472 54.840 -0.068 0.000 0.806 50 L CB -1.640 40.362 42.059 -0.096 0.000 1.610 50 L HN 0.916 nan 8.230 nan 0.000 0.867 51 V N -2.207 117.654 119.914 -0.088 0.000 0.465 51 V HA -0.494 3.626 4.120 -0.000 0.000 0.092 51 V C 1.482 177.623 176.094 0.080 0.000 2.474 51 V CA 2.750 65.038 62.300 -0.020 0.000 3.680 51 V CB -1.128 30.712 31.823 0.028 0.000 0.959 51 V HN 0.960 nan 8.190 nan 0.000 1.006 52 S N -2.593 113.102 115.700 -0.008 0.000 2.787 52 S HA 0.307 4.777 4.470 -0.000 0.000 0.255 52 S C 0.099 174.643 174.600 -0.094 0.000 1.051 52 S CA -0.255 57.943 58.200 -0.004 0.000 1.124 52 S CB 0.361 63.568 63.200 0.012 0.000 1.104 52 S HN 0.672 nan 8.310 nan 0.000 0.623 53 K N 1.759 121.994 120.400 -0.274 0.000 2.312 53 K HA 0.378 4.698 4.320 -0.000 0.000 0.287 53 K C -1.093 175.325 176.600 -0.302 0.000 1.062 53 K CA -0.507 55.516 56.287 -0.440 0.000 0.934 53 K CB 0.691 32.606 32.500 -0.974 0.000 1.027 53 K HN 0.139 nan 8.250 nan 0.000 0.478 54 L N 3.580 124.761 121.223 -0.070 0.000 2.367 54 L HA 0.038 4.377 4.340 -0.000 0.000 0.275 54 L C 0.663 177.651 176.870 0.195 0.000 1.129 54 L CA 0.558 55.442 54.840 0.073 0.000 0.839 54 L CB 0.273 42.376 42.059 0.074 0.000 1.133 54 L HN 0.540 nan 8.230 nan 0.000 0.453 55 D N 1.128 121.677 120.400 0.248 0.000 2.360 55 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 55 D C -0.044 176.334 176.300 0.129 0.000 1.184 55 D CA -0.099 54.046 54.000 0.242 0.000 0.930 55 D CB 0.875 41.758 40.800 0.139 0.000 1.161 55 D HN 0.483 nan 8.370 nan 0.000 0.447 56 S N -0.703 115.051 115.700 0.091 0.000 2.572 56 S HA 0.367 4.837 4.470 -0.000 0.000 0.279 56 S C 1.350 175.973 174.600 0.039 0.000 1.341 56 S CA 0.252 58.487 58.200 0.059 0.000 1.043 56 S CB 1.087 64.311 63.200 0.040 0.000 0.887 56 S HN 0.715 nan 8.310 nan 0.000 0.516 57 G N 0.574 109.396 108.800 0.037 0.000 2.184 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 57 G C 0.046 174.966 174.900 0.033 0.000 0.975 57 G CA 0.149 45.267 45.100 0.029 0.000 0.642 57 G HN 0.729 nan 8.290 nan 0.000 0.536 58 V N 1.895 121.834 119.914 0.042 0.000 2.439 58 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 58 V C -1.261 174.895 176.094 0.103 0.000 1.039 58 V CA -1.533 60.795 62.300 0.046 0.000 0.913 58 V CB 1.401 33.233 31.823 0.015 0.000 0.983 58 V HN 0.153 nan 8.190 nan 0.000 0.460 59 P HA 0.156 nan 4.420 nan 0.000 0.269 59 P C 0.573 177.983 177.300 0.184 0.000 1.215 59 P CA -0.286 62.920 63.100 0.176 0.000 0.780 59 P CB 0.553 32.380 31.700 0.212 0.000 0.898 60 D N 1.810 122.269 120.400 0.099 0.000 2.190 60 D HA -0.187 4.452 4.640 -0.000 0.000 0.200 60 D C 1.648 177.972 176.300 0.040 0.000 0.992 60 D CA 1.203 55.240 54.000 0.062 0.000 0.854 60 D CB -0.025 40.791 40.800 0.027 0.000 0.936 60 D HN 0.430 nan 8.370 nan 0.000 0.462 61 R N -0.090 120.414 120.500 0.007 0.000 2.154 61 R HA -0.125 4.215 4.340 -0.000 0.000 0.248 61 R C 0.549 176.685 176.300 -0.273 0.000 1.155 61 R CA 0.577 56.584 56.100 -0.156 0.000 0.979 61 R CB -0.332 29.816 30.300 -0.254 0.000 0.869 61 R HN 0.174 nan 8.270 nan 0.000 0.452 62 F N 0.591 120.523 119.950 -0.029 0.000 2.411 62 F HA 0.202 4.728 4.527 -0.000 0.000 0.350 62 F C 0.411 176.175 175.800 -0.059 0.000 1.114 62 F CA -0.002 57.966 58.000 -0.053 0.000 1.135 62 F CB 1.640 40.627 39.000 -0.021 0.000 1.120 62 F HN -0.267 nan 8.300 nan 0.000 0.495 63 T N 2.041 116.622 114.554 0.045 0.000 2.893 63 T HA 0.693 5.043 4.350 -0.000 0.000 0.293 63 T C -0.119 174.570 174.700 -0.019 0.000 1.027 63 T CA -0.951 61.158 62.100 0.014 0.000 0.988 63 T CB 1.791 70.647 68.868 -0.019 0.000 1.043 63 T HN 0.785 nan 8.240 nan 0.000 0.461 64 G N 1.070 109.885 108.800 0.025 0.000 2.482 64 G HA2 0.737 4.697 3.960 -0.000 0.000 0.317 64 G HA3 0.737 4.697 3.960 -0.000 0.000 0.317 64 G C -0.772 174.203 174.900 0.126 0.000 1.241 64 G CA -0.671 44.472 45.100 0.072 0.000 0.967 64 G HN 0.973 nan 8.290 nan 0.000 0.482 65 S N -0.577 115.244 115.700 0.201 0.000 2.672 65 S HA 0.956 5.426 4.470 -0.000 0.000 0.271 65 S C 0.006 174.778 174.600 0.287 0.000 1.171 65 S CA 0.113 58.426 58.200 0.188 0.000 0.817 65 S CB 1.528 64.785 63.200 0.095 0.000 1.150 65 S HN 2.620 nan 8.310 nan 0.000 0.478 66 G N -0.108 108.807 108.800 0.192 0.000 2.343 66 G HA2 0.481 4.441 3.960 -0.000 0.000 0.562 66 G HA3 0.481 4.441 3.960 -0.000 0.000 0.562 66 G C -0.552 174.395 174.900 0.077 0.000 1.269 66 G CA 0.337 45.486 45.100 0.082 0.000 1.011 66 G HN 2.593 nan 8.290 nan 0.000 0.498 67 S N -2.004 113.559 115.700 -0.228 0.000 2.622 67 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 67 S C 1.191 175.641 174.600 -0.251 0.000 1.112 67 S CA 0.749 58.918 58.200 -0.052 0.000 0.837 67 S CB 1.080 64.286 63.200 0.010 0.000 1.082 67 S HN 3.168 nan 8.310 nan 0.000 0.456 68 G N 1.860 110.650 108.800 -0.017 0.000 3.729 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.327 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.327 68 G C 0.874 175.742 174.900 -0.054 0.000 1.293 68 G CA 1.346 46.435 45.100 -0.017 0.000 1.011 68 G HN 1.768 nan 8.290 nan 0.000 0.673 69 T N 1.107 115.520 114.554 -0.234 0.000 2.955 69 T HA 0.292 4.642 4.350 -0.000 0.000 0.251 69 T C -0.095 174.369 174.700 -0.394 0.000 1.002 69 T CA 0.662 62.653 62.100 -0.182 0.000 0.970 69 T CB 0.369 69.194 68.868 -0.071 0.000 1.091 69 T HN 0.522 nan 8.240 nan 0.000 0.495 70 D N 1.095 121.110 120.400 -0.642 0.000 2.308 70 D HA 0.505 5.144 4.640 -0.000 0.000 0.242 70 D C -1.196 174.595 176.300 -0.849 0.000 1.059 70 D CA -0.191 53.493 54.000 -0.527 0.000 0.830 70 D CB 1.583 42.239 40.800 -0.240 0.000 1.161 70 D HN 0.125 nan 8.370 nan 0.000 0.494 71 F N 0.056 120.078 119.950 0.120 0.000 2.577 71 F HA 0.435 4.962 4.527 -0.000 0.000 0.318 71 F C 0.456 176.423 175.800 0.278 0.000 1.065 71 F CA -0.623 57.495 58.000 0.197 0.000 0.929 71 F CB 2.314 41.442 39.000 0.213 0.000 1.237 71 F HN -0.073 nan 8.300 nan 0.000 0.468 72 T N 2.975 117.798 114.554 0.449 0.000 2.928 72 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 72 T C -1.548 173.199 174.700 0.077 0.000 1.000 72 T CA -0.422 61.826 62.100 0.248 0.000 0.989 72 T CB 1.612 70.540 68.868 0.100 0.000 1.005 72 T HN 0.451 nan 8.240 nan 0.000 0.442 73 L N 3.296 124.365 121.223 -0.256 0.000 2.309 73 L HA 0.767 5.107 4.340 -0.000 0.000 0.282 73 L C -0.201 176.448 176.870 -0.369 0.000 1.036 73 L CA -0.327 54.113 54.840 -0.667 0.000 0.806 73 L CB 0.861 41.967 42.059 -1.589 0.000 1.220 73 L HN 0.485 nan 8.230 nan 0.000 0.429 74 R N 5.561 125.901 120.500 -0.267 0.000 2.686 74 R HA 0.584 4.924 4.340 -0.000 0.000 0.283 74 R C -1.802 174.331 176.300 -0.278 0.000 0.978 74 R CA -0.634 55.330 56.100 -0.226 0.000 0.897 74 R CB 1.533 31.746 30.300 -0.145 0.000 1.192 74 R HN 0.769 nan 8.270 nan 0.000 0.457 75 I N 3.158 123.522 120.570 -0.343 0.000 2.389 75 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 75 I C 1.503 177.431 176.117 -0.314 0.000 0.999 75 I CA -0.416 60.589 61.300 -0.493 0.000 1.129 75 I CB 2.319 39.945 38.000 -0.624 0.000 1.288 75 I HN 0.744 nan 8.210 nan 0.000 0.444 76 S N 5.194 120.730 115.700 -0.273 0.000 2.355 76 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 76 S C 1.068 175.571 174.600 -0.160 0.000 1.031 76 S CA 0.681 58.776 58.200 -0.176 0.000 0.993 76 S CB 0.060 63.179 63.200 -0.135 0.000 0.859 76 S HN 0.673 nan 8.310 nan 0.000 0.453 77 R N 1.009 121.400 120.500 -0.182 0.000 2.500 77 R HA 0.486 4.826 4.340 -0.000 0.000 0.299 77 R C -1.638 174.567 176.300 -0.157 0.000 1.038 77 R CA -0.367 55.651 56.100 -0.138 0.000 0.903 77 R CB 1.828 32.069 30.300 -0.097 0.000 1.177 77 R HN 0.184 nan 8.270 nan 0.000 0.455 78 V N 4.371 124.202 119.914 -0.138 0.000 2.740 78 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 78 V C 0.550 176.607 176.094 -0.063 0.000 1.054 78 V CA 0.421 62.652 62.300 -0.115 0.000 1.106 78 V CB 1.129 32.899 31.823 -0.089 0.000 0.957 78 V HN 0.676 nan 8.190 nan 0.000 0.486 79 E N 2.277 122.460 120.200 -0.027 0.000 2.320 79 E HA 0.542 4.892 4.350 -0.000 0.000 0.264 79 E C 0.837 177.449 176.600 0.020 0.000 0.923 79 E CA -0.364 56.035 56.400 -0.000 0.000 0.796 79 E CB 2.131 31.844 29.700 0.021 0.000 1.262 79 E HN 0.566 nan 8.360 nan 0.000 0.428 80 A N 1.499 124.325 122.820 0.010 0.000 1.908 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 80 A C 1.757 179.359 177.584 0.030 0.000 1.181 80 A CA 2.154 54.196 52.037 0.007 0.000 0.627 80 A CB -0.749 18.246 19.000 -0.009 0.000 0.818 80 A HN 0.739 nan 8.150 nan 0.000 0.445 81 E N -0.414 119.811 120.200 0.043 0.000 2.515 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.201 81 E C 0.026 176.689 176.600 0.105 0.000 1.071 81 E CA 0.992 57.427 56.400 0.058 0.000 0.880 81 E CB -0.249 29.485 29.700 0.058 0.000 0.828 81 E HN 0.475 nan 8.360 nan 0.000 0.540 82 D N 1.418 121.904 120.400 0.142 0.000 2.340 82 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 82 D C 0.907 177.363 176.300 0.259 0.000 1.039 82 D CA -0.004 54.153 54.000 0.260 0.000 0.866 82 D CB 0.015 40.979 40.800 0.274 0.000 0.913 82 D HN 0.392 nan 8.370 nan 0.000 0.523 83 L N -0.943 120.368 121.223 0.147 0.000 2.452 83 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 83 L C 0.549 177.486 176.870 0.112 0.000 1.188 83 L CA 0.072 54.992 54.840 0.133 0.000 0.821 83 L CB 0.891 42.986 42.059 0.061 0.000 1.102 83 L HN 0.134 nan 8.230 nan 0.000 0.470 84 G N 1.662 110.532 108.800 0.116 0.000 2.325 84 G HA2 0.178 4.138 3.960 -0.000 0.000 0.285 84 G HA3 0.178 4.138 3.960 -0.000 0.000 0.285 84 G C -1.598 173.332 174.900 0.051 0.000 1.303 84 G CA -0.376 44.748 45.100 0.040 0.000 0.970 84 G HN 0.695 nan 8.290 nan 0.000 0.490 85 V N 0.541 120.425 119.914 -0.049 0.000 2.435 85 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 85 V C -0.889 175.043 176.094 -0.271 0.000 1.030 85 V CA -0.662 61.581 62.300 -0.095 0.000 0.881 85 V CB 1.313 33.036 31.823 -0.165 0.000 0.983 85 V HN 0.587 nan 8.190 nan 0.000 0.445 86 Y N 3.972 124.184 120.300 -0.147 0.000 2.328 86 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 86 Y C -0.278 175.562 175.900 -0.099 0.000 1.008 86 Y CA -0.564 57.543 58.100 0.012 0.000 1.129 86 Y CB 1.002 39.549 38.460 0.146 0.000 1.185 86 Y HN 0.517 nan 8.280 nan 0.000 0.476 87 Y N 1.327 121.834 120.300 0.344 0.000 2.487 87 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 87 Y C -0.131 175.863 175.900 0.157 0.000 1.076 87 Y CA -1.057 57.196 58.100 0.255 0.000 1.115 87 Y CB 1.661 40.251 38.460 0.218 0.000 1.235 87 Y HN 0.636 nan 8.280 nan 0.000 0.468 88 c N 3.674 122.311 118.600 0.062 0.000 2.379 88 c HA 0.895 5.465 4.570 -0.000 0.000 0.323 88 c C -1.052 172.863 174.090 -0.291 0.000 1.262 88 c CA -0.589 55.443 56.329 -0.496 0.000 1.581 88 c CB 0.001 42.149 42.510 -0.604 0.000 2.221 88 c HN 0.739 nan 8.230 nan 0.000 0.497 89 V N 7.008 126.667 119.914 -0.425 0.000 2.808 89 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 89 V C -1.022 174.829 176.094 -0.404 0.000 1.099 89 V CA -0.129 61.897 62.300 -0.457 0.000 0.920 89 V CB 2.220 33.633 31.823 -0.683 0.000 1.014 89 V HN 1.086 nan 8.190 nan 0.000 0.425 90 Q N 4.613 124.213 119.800 -0.333 0.000 2.266 90 Q HA 0.808 5.147 4.340 -0.000 0.000 0.261 90 Q C 0.029 175.925 176.000 -0.173 0.000 0.985 90 Q CA 0.060 55.736 55.803 -0.212 0.000 0.873 90 Q CB 1.950 30.626 28.738 -0.102 0.000 1.306 90 Q HN 0.893 nan 8.270 nan 0.000 0.447 91 G N 0.325 109.077 108.800 -0.079 0.000 4.424 91 G HA2 0.131 4.091 3.960 -0.000 0.000 0.287 91 G HA3 0.131 4.091 3.960 -0.000 0.000 0.287 91 G C 0.372 175.244 174.900 -0.047 0.000 1.023 91 G CA 0.220 45.269 45.100 -0.085 0.000 0.790 91 G HN 0.782 nan 8.290 nan 0.000 0.468 92 T N -3.481 111.084 114.554 0.020 0.000 3.023 92 T HA 0.225 4.575 4.350 -0.000 0.000 0.249 92 T C 0.531 175.104 174.700 -0.212 0.000 1.050 92 T CA 0.156 62.246 62.100 -0.016 0.000 1.088 92 T CB 0.182 69.038 68.868 -0.020 0.000 0.946 92 T HN 0.140 nan 8.240 nan 0.000 0.480 93 H N -0.048 119.063 119.070 0.069 0.000 2.492 93 H HA 0.509 5.065 4.556 -0.000 0.000 0.345 93 H C -1.593 173.793 175.328 0.097 0.000 1.136 93 H CA -1.274 54.825 56.048 0.085 0.000 1.202 93 H CB 1.529 31.328 29.762 0.062 0.000 1.524 93 H HN 0.250 nan 8.280 nan 0.000 0.506 94 F N 4.994 125.014 119.950 0.116 0.000 2.420 94 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 94 F C -1.829 174.003 175.800 0.052 0.000 1.113 94 F CA -1.612 56.417 58.000 0.049 0.000 1.059 94 F CB 0.919 39.934 39.000 0.024 0.000 1.128 94 F HN 0.388 nan 8.300 nan 0.000 0.475 95 P HA 0.231 nan 4.420 nan 0.000 0.276 95 P C -1.252 175.867 177.300 -0.303 0.000 1.261 95 P CA -0.756 61.899 63.100 -0.742 0.000 0.800 95 P CB 0.935 32.276 31.700 -0.598 0.000 1.066 96 R N 0.314 120.632 120.500 -0.302 0.000 2.543 96 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 96 R C -0.390 175.804 176.300 -0.177 0.000 1.074 96 R CA -0.152 55.822 56.100 -0.210 0.000 1.076 96 R CB -0.034 30.121 30.300 -0.242 0.000 0.993 96 R HN 0.628 nan 8.270 nan 0.000 0.459 97 T N 0.346 114.781 114.554 -0.198 0.000 2.907 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 97 T C -0.560 173.993 174.700 -0.246 0.000 1.043 97 T CA -0.815 61.227 62.100 -0.096 0.000 1.003 97 T CB 1.114 69.975 68.868 -0.010 0.000 1.084 97 T HN 0.410 nan 8.240 nan 0.000 0.483 98 F N 0.159 120.083 119.950 -0.044 0.000 2.497 98 F HA 0.743 5.270 4.527 -0.000 0.000 0.331 98 F C 1.177 176.996 175.800 0.033 0.000 1.060 98 F CA -0.685 57.304 58.000 -0.019 0.000 0.989 98 F CB 1.298 40.276 39.000 -0.037 0.000 1.245 98 F HN 0.996 nan 8.300 nan 0.000 0.486 99 G N -0.439 108.525 108.800 0.273 0.000 2.528 99 G HA2 0.419 4.379 3.960 -0.000 0.000 0.289 99 G HA3 0.419 4.379 3.960 -0.000 0.000 0.289 99 G C 0.838 175.908 174.900 0.283 0.000 1.192 99 G CA -0.389 44.834 45.100 0.204 0.000 0.921 99 G HN 0.928 nan 8.290 nan 0.000 0.512 100 G N -1.185 107.727 108.800 0.185 0.000 2.776 100 G HA2 0.460 4.420 3.960 -0.000 0.000 0.209 100 G HA3 0.460 4.420 3.960 -0.000 0.000 0.209 100 G C 1.033 176.014 174.900 0.135 0.000 1.145 100 G CA 0.968 46.169 45.100 0.168 0.000 0.791 100 G HN 1.940 nan 8.290 nan 0.000 0.530 101 G N -1.772 107.069 108.800 0.069 0.000 2.712 101 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 101 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 101 G C -0.545 174.317 174.900 -0.063 0.000 1.321 101 G CA -0.337 44.627 45.100 -0.227 0.000 0.813 101 G HN 0.732 nan 8.290 nan 0.000 0.599 102 T N 1.357 115.884 114.554 -0.044 0.000 2.949 102 T HA 0.482 4.832 4.350 -0.000 0.000 0.300 102 T C 0.045 174.797 174.700 0.087 0.000 0.988 102 T CA -0.635 61.499 62.100 0.057 0.000 0.993 102 T CB 1.616 70.551 68.868 0.112 0.000 0.984 102 T HN 0.727 nan 8.240 nan 0.000 0.442 103 K N 3.087 123.525 120.400 0.062 0.000 2.234 103 K HA 0.511 4.830 4.320 -0.000 0.000 0.282 103 K C -0.864 175.803 176.600 0.111 0.000 1.039 103 K CA -0.764 55.577 56.287 0.089 0.000 0.928 103 K CB 0.515 33.052 32.500 0.062 0.000 1.039 103 K HN 0.340 nan 8.250 nan 0.000 0.470 104 L N 4.115 125.437 121.223 0.164 0.000 2.298 104 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 104 L C -1.292 175.652 176.870 0.123 0.000 1.013 104 L CA -0.185 54.732 54.840 0.128 0.000 0.824 104 L CB 1.359 43.508 42.059 0.149 0.000 1.221 104 L HN 0.557 nan 8.230 nan 0.000 0.418 105 E N 4.539 124.803 120.200 0.107 0.000 2.183 105 E HA 0.466 4.815 4.350 -0.000 0.000 0.271 105 E C -0.742 175.922 176.600 0.107 0.000 0.919 105 E CA -0.607 55.870 56.400 0.127 0.000 0.781 105 E CB 1.654 31.470 29.700 0.194 0.000 1.140 105 E HN 0.418 nan 8.360 nan 0.000 0.402 106 I N 2.674 123.290 120.570 0.077 0.000 2.471 106 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 106 I C 0.735 176.871 176.117 0.031 0.000 1.079 106 I CA -0.132 61.185 61.300 0.028 0.000 1.398 106 I CB 0.162 38.152 38.000 -0.018 0.000 1.403 106 I HN 0.345 nan 8.210 nan 0.000 0.530 107 K N 7.469 127.873 120.400 0.006 0.000 2.205 107 K HA 0.526 4.846 4.320 -0.000 0.000 0.279 107 K C -0.301 176.164 176.600 -0.225 0.000 1.027 107 K CA -0.451 55.816 56.287 -0.032 0.000 0.932 107 K CB 1.008 33.535 32.500 0.044 0.000 1.032 107 K HN 0.747 nan 8.250 nan 0.000 0.466 108 R N 1.886 122.065 120.500 -0.536 0.000 2.810 108 R HA 0.586 4.926 4.340 -0.000 0.000 0.266 108 R C -1.386 174.663 176.300 -0.419 0.000 1.061 108 R CA -0.825 55.008 56.100 -0.446 0.000 0.943 108 R CB 0.197 30.225 30.300 -0.452 0.000 1.237 108 R HN 0.500 nan 8.270 nan 0.000 0.459 109 A N 0.807 123.499 122.820 -0.213 0.000 2.520 109 A HA 0.193 4.513 4.320 -0.000 0.000 0.235 109 A C -0.593 176.984 177.584 -0.010 0.000 1.065 109 A CA 0.124 52.112 52.037 -0.082 0.000 0.764 109 A CB -0.356 18.621 19.000 -0.039 0.000 1.002 109 A HN 0.637 nan 8.150 nan 0.000 0.502 110 D N 0.216 120.679 120.400 0.104 0.000 2.423 110 D HA 0.469 5.109 4.640 -0.000 0.000 0.238 110 D C 0.188 176.594 176.300 0.177 0.000 1.142 110 D CA 1.486 55.617 54.000 0.217 0.000 0.884 110 D CB 0.919 41.783 40.800 0.107 0.000 1.199 110 D HN 0.792 nan 8.370 nan 0.000 0.438 111 A N 0.697 123.680 122.820 0.271 0.000 2.449 111 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 111 A C -0.759 177.017 177.584 0.319 0.000 1.048 111 A CA -0.696 51.491 52.037 0.251 0.000 0.708 111 A CB 1.583 20.748 19.000 0.275 0.000 1.274 111 A HN 0.539 nan 8.150 nan 0.000 0.410 112 A N 3.172 126.134 122.820 0.238 0.000 2.327 112 A HA 0.794 5.114 4.320 -0.000 0.000 0.283 112 A C -2.331 175.435 177.584 0.302 0.000 1.127 112 A CA -1.508 50.688 52.037 0.265 0.000 0.810 112 A CB -0.069 19.018 19.000 0.145 0.000 1.066 112 A HN 0.611 nan 8.150 nan 0.000 0.492 113 P HA 0.253 nan 4.420 nan 0.000 0.276 113 P C -0.567 176.823 177.300 0.151 0.000 1.244 113 P CA -0.057 63.188 63.100 0.241 0.000 0.801 113 P CB 0.865 32.558 31.700 -0.012 0.000 1.006 114 T N 1.412 116.064 114.554 0.164 0.000 2.781 114 T HA 0.282 4.632 4.350 -0.000 0.000 0.305 114 T C 0.150 174.924 174.700 0.123 0.000 1.001 114 T CA -0.328 61.847 62.100 0.124 0.000 0.950 114 T CB 0.169 69.113 68.868 0.127 0.000 0.955 114 T HN 0.077 nan 8.240 nan 0.000 0.471 115 V N 3.642 123.604 119.914 0.081 0.000 2.546 115 V HA 0.517 4.637 4.120 -0.000 0.000 0.284 115 V C 0.307 176.457 176.094 0.094 0.000 1.050 115 V CA -0.425 61.917 62.300 0.070 0.000 0.981 115 V CB 1.499 33.320 31.823 -0.003 0.000 0.990 115 V HN 0.892 nan 8.190 nan 0.000 0.474 116 S N 4.807 120.602 115.700 0.158 0.000 2.614 116 S HA 0.617 5.086 4.470 -0.000 0.000 0.288 116 S C -0.663 174.012 174.600 0.124 0.000 1.137 116 S CA -0.360 57.929 58.200 0.148 0.000 0.992 116 S CB 1.621 65.055 63.200 0.390 0.000 1.026 116 S HN 0.675 nan 8.310 nan 0.000 0.486 117 I N 2.994 123.512 120.570 -0.088 0.000 2.562 117 I HA 0.688 4.857 4.170 -0.000 0.000 0.301 117 I C -1.845 174.100 176.117 -0.286 0.000 1.003 117 I CA -1.014 60.306 61.300 0.032 0.000 1.127 117 I CB 0.912 39.013 38.000 0.168 0.000 1.304 117 I HN 0.535 nan 8.210 nan 0.000 0.446 118 F N 6.730 126.680 119.950 0.000 0.000 2.579 118 F HA 0.521 5.048 4.527 -0.000 0.000 0.325 118 F C -2.362 173.328 175.800 -0.183 0.000 1.162 118 F CA -2.168 55.752 58.000 -0.134 0.000 0.946 118 F CB 1.308 40.204 39.000 -0.174 0.000 1.211 118 F HN 0.251 nan 8.300 nan 0.000 0.447 119 P HA 0.271 nan 4.420 nan 0.000 0.274 119 P C -2.529 174.634 177.300 -0.228 0.000 1.256 119 P CA -1.190 61.651 63.100 -0.431 0.000 0.795 119 P CB 0.180 31.353 31.700 -0.877 0.000 1.038 120 P HA 0.045 nan 4.420 nan 0.000 0.270 120 P C -0.362 176.830 177.300 -0.181 0.000 1.227 120 P CA 0.129 63.051 63.100 -0.296 0.000 0.788 120 P CB 0.186 31.578 31.700 -0.513 0.000 0.926 121 S N -0.917 114.701 115.700 -0.137 0.000 2.525 121 S HA 0.245 4.715 4.470 -0.000 0.000 0.290 121 S C 1.344 175.899 174.600 -0.075 0.000 1.152 121 S CA 0.085 58.235 58.200 -0.084 0.000 1.072 121 S CB 1.016 64.178 63.200 -0.063 0.000 1.027 121 S HN 0.464 nan 8.310 nan 0.000 0.500 122 S N 1.752 117.424 115.700 -0.047 0.000 2.374 122 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 122 S C 1.389 175.968 174.600 -0.034 0.000 1.037 122 S CA 1.529 59.710 58.200 -0.031 0.000 1.024 122 S CB -0.999 62.192 63.200 -0.015 0.000 0.861 122 S HN 0.846 nan 8.310 nan 0.000 0.456 123 E N 0.942 121.121 120.200 -0.035 0.000 2.070 123 E HA -0.266 4.083 4.350 -0.000 0.000 0.197 123 E C 2.408 178.982 176.600 -0.043 0.000 1.004 123 E CA 1.641 58.020 56.400 -0.034 0.000 0.805 123 E CB -0.248 29.433 29.700 -0.032 0.000 0.744 123 E HN 0.771 nan 8.360 nan 0.000 0.451 124 Q N 0.548 120.312 119.800 -0.061 0.000 2.096 124 Q HA -0.117 4.223 4.340 -0.000 0.000 0.197 124 Q C 2.368 178.324 176.000 -0.072 0.000 0.964 124 Q CA 0.526 56.285 55.803 -0.073 0.000 0.838 124 Q CB 0.057 28.734 28.738 -0.102 0.000 0.906 124 Q HN 0.272 nan 8.270 nan 0.000 0.444 125 L N 0.699 121.875 121.223 -0.078 0.000 2.013 125 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 125 L C 2.846 179.701 176.870 -0.027 0.000 1.073 125 L CA 2.000 56.805 54.840 -0.058 0.000 0.753 125 L CB -1.000 41.036 42.059 -0.038 0.000 0.890 125 L HN 0.466 nan 8.230 nan 0.000 0.432 126 T N -3.150 111.391 114.554 -0.021 0.000 2.759 126 T HA -0.208 4.141 4.350 -0.000 0.000 0.269 126 T C 1.930 176.621 174.700 -0.015 0.000 1.042 126 T CA 1.390 63.483 62.100 -0.012 0.000 1.140 126 T CB -0.617 68.244 68.868 -0.011 0.000 0.864 126 T HN 0.452 nan 8.240 nan 0.000 0.455 127 S N 0.815 116.500 115.700 -0.024 0.000 2.584 127 S HA 0.260 4.729 4.470 -0.000 0.000 0.240 127 S C 1.913 176.500 174.600 -0.022 0.000 0.975 127 S CA 0.818 59.003 58.200 -0.024 0.000 0.949 127 S CB -1.292 61.889 63.200 -0.032 0.000 0.761 127 S HN 1.605 nan 8.310 nan 0.000 0.536 128 G N -0.737 108.052 108.800 -0.019 0.000 2.143 128 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.249 128 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.249 128 G C 0.310 175.199 174.900 -0.018 0.000 0.981 128 G CA -0.088 45.006 45.100 -0.010 0.000 0.665 128 G HN 1.287 nan 8.290 nan 0.000 0.528 129 G N -1.370 107.405 108.800 -0.042 0.000 2.730 129 G HA2 1.013 4.973 3.960 -0.000 0.000 0.289 129 G HA3 1.013 4.973 3.960 -0.000 0.000 0.289 129 G C -0.683 174.144 174.900 -0.122 0.000 1.341 129 G CA 0.088 45.150 45.100 -0.064 0.000 0.932 129 G HN 1.751 nan 8.290 nan 0.000 0.481 130 A N -0.191 122.525 122.820 -0.173 0.000 2.488 130 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 130 A C -0.672 176.721 177.584 -0.317 0.000 1.045 130 A CA -0.432 51.408 52.037 -0.329 0.000 0.703 130 A CB 1.577 20.223 19.000 -0.589 0.000 1.271 130 A HN 0.969 nan 8.150 nan 0.000 0.400 131 S N 0.623 116.137 115.700 -0.312 0.000 2.532 131 S HA 0.619 5.089 4.470 -0.000 0.000 0.299 131 S C -0.468 173.969 174.600 -0.272 0.000 1.105 131 S CA -0.485 57.551 58.200 -0.272 0.000 1.018 131 S CB 1.622 64.703 63.200 -0.198 0.000 1.021 131 S HN 0.804 nan 8.310 nan 0.000 0.483 132 V N 3.626 123.365 119.914 -0.290 0.000 2.394 132 V HA 0.493 4.613 4.120 -0.000 0.000 0.282 132 V C -0.277 175.787 176.094 -0.050 0.000 1.031 132 V CA -0.635 61.586 62.300 -0.131 0.000 0.881 132 V CB 1.244 32.994 31.823 -0.123 0.000 0.982 132 V HN 0.646 nan 8.190 nan 0.000 0.451 133 V N 3.980 123.951 119.914 0.094 0.000 2.459 133 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 133 V C -0.193 175.993 176.094 0.154 0.000 1.029 133 V CA -0.447 61.870 62.300 0.030 0.000 0.874 133 V CB 1.744 33.384 31.823 -0.305 0.000 0.985 133 V HN 1.005 nan 8.190 nan 0.000 0.438 134 c N 6.521 125.227 118.600 0.176 0.000 2.340 134 c HA 0.726 5.296 4.570 -0.000 0.000 0.323 134 c C -0.732 173.394 174.090 0.061 0.000 1.260 134 c CA -0.616 55.773 56.329 0.100 0.000 1.464 134 c CB -0.135 42.356 42.510 -0.031 0.000 2.156 134 c HN 0.673 nan 8.230 nan 0.000 0.476 135 F N 5.898 125.961 119.950 0.188 0.000 2.420 135 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 135 F C -0.044 175.806 175.800 0.084 0.000 1.113 135 F CA -1.036 57.037 58.000 0.122 0.000 1.059 135 F CB 1.340 40.434 39.000 0.157 0.000 1.128 135 F HN 0.280 nan 8.300 nan 0.000 0.475 136 L N 5.025 126.412 121.223 0.273 0.000 2.366 136 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 136 L C -0.419 176.644 176.870 0.321 0.000 1.010 136 L CA -0.315 54.629 54.840 0.173 0.000 0.879 136 L CB 0.447 42.483 42.059 -0.039 0.000 1.228 136 L HN 0.402 nan 8.230 nan 0.000 0.439 137 N N 1.903 120.768 118.700 0.275 0.000 2.456 137 N HA 0.313 5.053 4.740 -0.000 0.000 0.296 137 N C -0.167 175.505 175.510 0.271 0.000 1.102 137 N CA -0.742 52.449 53.050 0.235 0.000 0.924 137 N CB 1.109 39.661 38.487 0.109 0.000 1.186 137 N HN 0.398 nan 8.380 nan 0.000 0.492 138 N N -0.179 118.620 118.700 0.165 0.000 2.667 138 N HA -0.223 4.517 4.740 -0.000 0.000 0.263 138 N C -1.239 174.413 175.510 0.237 0.000 1.038 138 N CA 0.649 53.771 53.050 0.120 0.000 0.749 138 N CB -1.512 37.033 38.487 0.097 0.000 0.892 138 N HN 0.467 nan 8.380 nan 0.000 0.546 139 F N -1.876 118.203 119.950 0.216 0.000 2.575 139 F HA 0.858 5.385 4.527 -0.000 0.000 0.330 139 F C -0.371 175.687 175.800 0.430 0.000 1.056 139 F CA -1.484 56.691 58.000 0.291 0.000 0.964 139 F CB 1.365 40.478 39.000 0.187 0.000 1.258 139 F HN 0.019 nan 8.300 nan 0.000 0.484 140 Y N 2.240 122.879 120.300 0.564 0.000 2.480 140 Y HA 0.479 5.029 4.550 -0.000 0.000 0.329 140 Y C -2.975 173.186 175.900 0.434 0.000 1.127 140 Y CA -2.467 55.895 58.100 0.437 0.000 1.037 140 Y CB 2.255 40.867 38.460 0.254 0.000 1.320 140 Y HN 0.539 nan 8.280 nan 0.000 0.446 141 P HA 0.084 nan 4.420 nan 0.000 0.275 141 P C -0.064 177.141 177.300 -0.159 0.000 1.270 141 P CA -0.039 62.634 63.100 -0.711 0.000 0.791 141 P CB 1.216 32.658 31.700 -0.430 0.000 1.089 142 K N -0.470 119.609 120.400 -0.535 0.000 2.211 142 K HA -0.076 4.243 4.320 -0.000 0.000 0.203 142 K C 0.007 176.584 176.600 -0.039 0.000 1.050 142 K CA 0.785 56.726 56.287 -0.576 0.000 0.945 142 K CB -0.355 31.410 32.500 -1.225 0.000 0.732 142 K HN 0.350 nan 8.250 nan 0.000 0.451 143 D N 1.423 121.791 120.400 -0.053 0.000 2.472 143 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 143 D C -0.251 176.085 176.300 0.060 0.000 1.174 143 D CA 0.796 54.806 54.000 0.015 0.000 0.883 143 D CB 0.709 41.521 40.800 0.020 0.000 1.149 143 D HN 0.260 nan 8.370 nan 0.000 0.488 144 I N 1.897 122.495 120.570 0.047 0.000 2.785 144 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 144 I C -1.655 174.471 176.117 0.016 0.000 1.446 144 I CA -0.689 60.543 61.300 -0.113 0.000 1.028 144 I CB 2.216 39.903 38.000 -0.521 0.000 1.349 144 I HN 0.087 nan 8.210 nan 0.000 0.438 145 N N 4.917 123.592 118.700 -0.041 0.000 2.314 145 N HA 0.716 5.456 4.740 -0.000 0.000 0.294 145 N C -1.856 173.609 175.510 -0.074 0.000 1.029 145 N CA -0.325 52.723 53.050 -0.003 0.000 0.845 145 N CB 2.234 40.727 38.487 0.010 0.000 1.321 145 N HN 0.270 nan 8.380 nan 0.000 0.481 146 V N 2.826 122.699 119.914 -0.069 0.000 2.628 146 V HA 0.544 4.663 4.120 -0.000 0.000 0.306 146 V C -0.379 175.645 176.094 -0.116 0.000 1.045 146 V CA -0.693 61.514 62.300 -0.155 0.000 0.905 146 V CB 1.777 33.476 31.823 -0.206 0.000 0.997 146 V HN 0.612 nan 8.190 nan 0.000 0.436 147 K N 2.782 123.067 120.400 -0.192 0.000 2.422 147 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 147 K C -1.777 174.698 176.600 -0.209 0.000 0.933 147 K CA -0.502 55.724 56.287 -0.101 0.000 0.798 147 K CB 2.521 34.986 32.500 -0.058 0.000 1.238 147 K HN 0.566 nan 8.250 nan 0.000 0.428 148 W N 1.845 123.133 121.300 -0.020 0.000 2.551 148 W HA 0.421 5.081 4.660 -0.000 0.000 0.330 148 W C -0.285 176.210 176.519 -0.041 0.000 1.063 148 W CA -0.504 56.831 57.345 -0.017 0.000 1.222 148 W CB 1.529 30.991 29.460 0.004 0.000 1.349 148 W HN 0.151 nan 8.180 nan 0.000 0.536 149 K N 3.795 124.305 120.400 0.182 0.000 2.578 149 K HA 0.445 4.765 4.320 -0.000 0.000 0.250 149 K C -1.371 175.196 176.600 -0.054 0.000 0.955 149 K CA -0.907 55.399 56.287 0.031 0.000 0.825 149 K CB 1.857 34.338 32.500 -0.032 0.000 1.151 149 K HN 0.218 nan 8.250 nan 0.000 0.432 150 I N 2.788 123.265 120.570 -0.156 0.000 2.336 150 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 150 I C -0.275 175.634 176.117 -0.346 0.000 0.991 150 I CA -0.175 60.888 61.300 -0.395 0.000 1.227 150 I CB 1.169 38.850 38.000 -0.533 0.000 1.366 150 I HN 0.561 nan 8.210 nan 0.000 0.466 151 D N 5.850 126.042 120.400 -0.347 0.000 3.003 151 D HA -0.109 4.531 4.640 -0.000 0.000 0.223 151 D C 0.540 176.760 176.300 -0.133 0.000 1.204 151 D CA 1.810 55.693 54.000 -0.195 0.000 0.828 151 D CB -0.723 40.019 40.800 -0.097 0.000 0.918 151 D HN 1.150 nan 8.370 nan 0.000 0.401 152 G N 0.253 108.980 108.800 -0.122 0.000 2.757 152 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.638 152 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.638 152 G C 0.801 175.654 174.900 -0.078 0.000 1.344 152 G CA 0.333 45.383 45.100 -0.084 0.000 0.855 152 G HN 0.630 nan 8.290 nan 0.000 0.537 153 S N -0.498 115.169 115.700 -0.055 0.000 2.547 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.255 153 S C 1.153 175.729 174.600 -0.040 0.000 0.977 153 S CA 1.884 60.059 58.200 -0.043 0.000 0.960 153 S CB -0.390 62.791 63.200 -0.032 0.000 0.746 153 S HN 0.688 nan 8.310 nan 0.000 0.532 154 E N 2.108 122.274 120.200 -0.057 0.000 2.168 154 E HA -0.022 4.328 4.350 -0.000 0.000 0.254 154 E C 0.232 176.802 176.600 -0.049 0.000 1.228 154 E CA -0.115 56.249 56.400 -0.059 0.000 0.956 154 E CB 0.182 29.829 29.700 -0.089 0.000 1.031 154 E HN 0.448 nan 8.360 nan 0.000 0.441 155 R N 2.826 123.318 120.500 -0.013 0.000 2.707 155 R HA 0.155 4.495 4.340 -0.000 0.000 0.270 155 R C 0.107 176.424 176.300 0.028 0.000 1.083 155 R CA -0.329 55.787 56.100 0.027 0.000 1.182 155 R CB 0.500 30.821 30.300 0.035 0.000 1.084 155 R HN 0.458 nan 8.270 nan 0.000 0.528 156 Q N 0.227 120.072 119.800 0.074 0.000 2.484 156 Q HA 0.339 4.679 4.340 -0.000 0.000 0.285 156 Q C -1.574 174.458 176.000 0.053 0.000 1.097 156 Q CA -0.715 55.112 55.803 0.040 0.000 0.802 156 Q CB 2.006 30.752 28.738 0.013 0.000 1.444 156 Q HN 0.462 nan 8.270 nan 0.000 0.429 157 N N 0.711 119.422 118.700 0.019 0.000 2.558 157 N HA 0.564 5.303 4.740 -0.000 0.000 0.285 157 N C -1.286 174.220 175.510 -0.006 0.000 1.112 157 N CA 0.190 53.253 53.050 0.021 0.000 0.857 157 N CB 1.814 40.319 38.487 0.029 0.000 1.376 157 N HN 0.791 nan 8.380 nan 0.000 0.526 158 G N 0.112 108.897 108.800 -0.025 0.000 4.275 158 G HA2 0.046 4.006 3.960 -0.000 0.000 0.226 158 G HA3 0.046 4.006 3.960 -0.000 0.000 0.226 158 G C -0.745 174.103 174.900 -0.086 0.000 1.391 158 G CA -0.150 44.923 45.100 -0.044 0.000 1.225 158 G HN 0.436 nan 8.290 nan 0.000 0.627 159 V N -0.565 119.312 119.914 -0.062 0.000 2.513 159 V HA 0.854 4.974 4.120 -0.000 0.000 0.299 159 V C -0.206 175.886 176.094 -0.003 0.000 1.035 159 V CA -1.163 61.089 62.300 -0.081 0.000 0.889 159 V CB 1.733 33.523 31.823 -0.054 0.000 0.988 159 V HN 0.192 nan 8.190 nan 0.000 0.440 160 L N 5.847 127.061 121.223 -0.014 0.000 2.264 160 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 160 L C -0.010 176.870 176.870 0.018 0.000 1.044 160 L CA -0.308 54.540 54.840 0.013 0.000 0.807 160 L CB 1.024 43.083 42.059 -0.000 0.000 1.192 160 L HN 0.745 nan 8.230 nan 0.000 0.425 161 N N 1.821 120.525 118.700 0.006 0.000 2.430 161 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 161 N C -0.970 174.479 175.510 -0.103 0.000 1.130 161 N CA -0.314 52.659 53.050 -0.128 0.000 0.894 161 N CB 2.344 40.678 38.487 -0.254 0.000 1.209 161 N HN 0.392 nan 8.380 nan 0.000 0.503 162 S N 0.934 116.501 115.700 -0.222 0.000 2.603 162 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 162 S C -1.615 172.948 174.600 -0.062 0.000 1.168 162 S CA -0.751 57.446 58.200 -0.006 0.000 0.963 162 S CB 0.651 63.882 63.200 0.051 0.000 1.078 162 S HN 0.412 nan 8.310 nan 0.000 0.477 163 W N 2.888 124.247 121.300 0.098 0.000 2.516 163 W HA 0.461 5.121 4.660 -0.000 0.000 0.343 163 W C 0.459 177.036 176.519 0.096 0.000 1.094 163 W CA -0.642 56.768 57.345 0.109 0.000 1.250 163 W CB 1.861 31.371 29.460 0.084 0.000 1.308 163 W HN 0.734 nan 8.180 nan 0.000 0.588 164 T N -1.307 113.439 114.554 0.321 0.000 2.945 164 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 164 T C -0.091 174.753 174.700 0.240 0.000 1.025 164 T CA -0.822 61.398 62.100 0.200 0.000 1.039 164 T CB 2.043 70.970 68.868 0.100 0.000 1.068 164 T HN 0.167 nan 8.240 nan 0.000 0.497 165 D N 0.917 121.404 120.400 0.146 0.000 2.363 165 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 165 D C 0.380 176.666 176.300 -0.023 0.000 1.236 165 D CA -0.034 54.036 54.000 0.118 0.000 0.927 165 D CB 0.538 41.375 40.800 0.060 0.000 1.150 165 D HN 0.694 nan 8.370 nan 0.000 0.458 166 Q N 1.085 120.769 119.800 -0.194 0.000 2.289 166 Q HA -0.030 4.310 4.340 -0.000 0.000 0.273 166 Q C -0.490 175.351 176.000 -0.264 0.000 1.029 166 Q CA -0.314 55.150 55.803 -0.565 0.000 0.896 166 Q CB 0.645 29.035 28.738 -0.580 0.000 1.182 166 Q HN 0.227 nan 8.270 nan 0.000 0.385 167 D N 1.700 121.951 120.400 -0.248 0.000 2.424 167 D HA -0.037 4.602 4.640 -0.000 0.000 0.244 167 D C 0.585 176.821 176.300 -0.108 0.000 1.134 167 D CA 0.311 54.231 54.000 -0.132 0.000 0.881 167 D CB 1.139 41.875 40.800 -0.107 0.000 1.191 167 D HN 0.606 nan 8.370 nan 0.000 0.445 168 S N 2.729 118.390 115.700 -0.066 0.000 2.527 168 S HA -0.060 4.409 4.470 -0.000 0.000 0.222 168 S C 1.557 176.134 174.600 -0.038 0.000 0.985 168 S CA 0.336 58.510 58.200 -0.043 0.000 0.921 168 S CB 0.150 63.337 63.200 -0.022 0.000 0.772 168 S HN 0.401 nan 8.310 nan 0.000 0.529 169 K N 2.605 122.979 120.400 -0.043 0.000 2.005 169 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 169 K C 1.238 177.816 176.600 -0.038 0.000 1.044 169 K CA 1.776 58.043 56.287 -0.034 0.000 0.942 169 K CB -0.034 32.448 32.500 -0.031 0.000 0.727 169 K HN 0.555 nan 8.250 nan 0.000 0.439 170 D N -1.885 118.486 120.400 -0.049 0.000 2.513 170 D HA 0.113 4.753 4.640 -0.000 0.000 0.222 170 D C -0.576 175.682 176.300 -0.070 0.000 1.210 170 D CA 0.054 54.025 54.000 -0.048 0.000 0.825 170 D CB 0.431 41.214 40.800 -0.029 0.000 1.037 170 D HN 0.046 nan 8.370 nan 0.000 0.506 171 S N -0.274 115.369 115.700 -0.096 0.000 3.521 171 S HA -0.165 4.305 4.470 -0.000 0.000 0.328 171 S C 0.510 175.037 174.600 -0.122 0.000 1.165 171 S CA 1.216 59.338 58.200 -0.129 0.000 0.941 171 S CB -2.308 60.817 63.200 -0.125 0.000 0.951 171 S HN 0.844 nan 8.310 nan 0.000 0.539 172 T N -1.600 112.877 114.554 -0.128 0.000 2.948 172 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 172 T C -0.291 174.241 174.700 -0.280 0.000 1.019 172 T CA -0.734 61.325 62.100 -0.068 0.000 1.013 172 T CB 1.204 70.078 68.868 0.009 0.000 1.117 172 T HN 0.139 nan 8.240 nan 0.000 0.533 173 Y N -0.696 119.435 120.300 -0.282 0.000 2.631 173 Y HA 0.721 5.271 4.550 -0.000 0.000 0.328 173 Y C 0.584 176.170 175.900 -0.523 0.000 1.118 173 Y CA -0.888 56.968 58.100 -0.407 0.000 1.206 173 Y CB 2.361 40.489 38.460 -0.553 0.000 1.337 173 Y HN 0.760 nan 8.280 nan 0.000 0.515 174 S N 1.582 117.236 115.700 -0.077 0.000 2.541 174 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 174 S C -1.463 173.246 174.600 0.183 0.000 1.133 174 S CA -0.852 57.388 58.200 0.067 0.000 0.876 174 S CB 1.693 64.911 63.200 0.031 0.000 1.105 174 S HN 0.611 nan 8.310 nan 0.000 0.470 175 M N 2.333 122.086 119.600 0.255 0.000 2.501 175 M HA 0.639 5.119 4.480 -0.000 0.000 0.293 175 M C -1.473 174.859 176.300 0.052 0.000 1.192 175 M CA -0.389 54.914 55.300 0.006 0.000 0.886 175 M CB 2.098 34.560 32.600 -0.229 0.000 1.710 175 M HN 0.625 nan 8.290 nan 0.000 0.457 176 S N 2.082 117.783 115.700 0.003 0.000 2.502 176 S HA 0.642 5.112 4.470 -0.000 0.000 0.304 176 S C -1.358 173.264 174.600 0.037 0.000 1.097 176 S CA -0.415 57.895 58.200 0.183 0.000 1.045 176 S CB 1.637 65.000 63.200 0.272 0.000 1.019 176 S HN 0.721 nan 8.310 nan 0.000 0.481 177 S N 3.257 119.020 115.700 0.105 0.000 2.605 177 S HA 0.671 5.141 4.470 -0.000 0.000 0.308 177 S C -1.017 173.747 174.600 0.274 0.000 1.113 177 S CA -0.380 57.921 58.200 0.169 0.000 1.049 177 S CB 1.148 64.480 63.200 0.220 0.000 1.001 177 S HN 0.751 nan 8.310 nan 0.000 0.480 178 T N 5.055 119.681 114.554 0.121 0.000 2.812 178 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 178 T C -1.006 173.539 174.700 -0.257 0.000 0.990 178 T CA -0.408 61.668 62.100 -0.041 0.000 0.960 178 T CB 1.110 69.940 68.868 -0.064 0.000 0.948 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 4.190 125.059 121.223 -0.589 0.000 2.272 179 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 179 L C -0.273 176.345 176.870 -0.420 0.000 1.032 179 L CA 0.114 54.508 54.840 -0.744 0.000 0.810 179 L CB 1.023 42.243 42.059 -1.397 0.000 1.205 179 L HN 0.586 nan 8.230 nan 0.000 0.422 180 T N 6.628 121.018 114.554 -0.273 0.000 2.758 180 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 180 T C -0.299 174.323 174.700 -0.130 0.000 0.981 180 T CA -0.315 61.675 62.100 -0.183 0.000 0.965 180 T CB 0.661 69.453 68.868 -0.127 0.000 0.927 180 T HN 0.455 nan 8.240 nan 0.000 0.448 181 L N 1.782 122.941 121.223 -0.105 0.000 2.371 181 L HA 0.632 4.972 4.340 -0.000 0.000 0.262 181 L C 0.728 177.594 176.870 -0.006 0.000 1.006 181 L CA -1.201 53.627 54.840 -0.020 0.000 0.818 181 L CB 2.235 44.332 42.059 0.064 0.000 1.354 181 L HN 0.568 nan 8.230 nan 0.000 0.415 182 T N -0.853 113.721 114.554 0.033 0.000 2.860 182 T HA 0.078 4.428 4.350 -0.000 0.000 0.299 182 T C 0.993 175.737 174.700 0.074 0.000 1.045 182 T CA -0.044 62.075 62.100 0.031 0.000 1.071 182 T CB 0.957 69.846 68.868 0.034 0.000 0.985 182 T HN 0.750 nan 8.240 nan 0.000 0.537 183 K N 1.183 121.618 120.400 0.058 0.000 2.097 183 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 183 K C 1.550 178.237 176.600 0.144 0.000 1.049 183 K CA 1.864 58.216 56.287 0.108 0.000 0.933 183 K CB -0.145 32.393 32.500 0.064 0.000 0.717 183 K HN 0.666 nan 8.250 nan 0.000 0.442 184 D N 0.704 121.158 120.400 0.089 0.000 2.117 184 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 184 D C 1.867 178.213 176.300 0.077 0.000 0.987 184 D CA 0.882 54.921 54.000 0.066 0.000 0.829 184 D CB 0.012 40.834 40.800 0.037 0.000 0.961 184 D HN 0.293 nan 8.370 nan 0.000 0.460 185 E N 0.269 120.535 120.200 0.110 0.000 2.077 185 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 185 E C 2.075 178.829 176.600 0.256 0.000 0.989 185 E CA 0.623 57.115 56.400 0.154 0.000 0.800 185 E CB -0.262 29.539 29.700 0.168 0.000 0.746 185 E HN 0.380 nan 8.360 nan 0.000 0.452 186 Y N 1.792 122.182 120.300 0.150 0.000 2.224 186 Y HA -0.121 4.428 4.550 -0.000 0.000 0.289 186 Y C 1.623 177.652 175.900 0.215 0.000 1.146 186 Y CA 1.495 59.718 58.100 0.206 0.000 1.182 186 Y CB 0.126 38.617 38.460 0.052 0.000 0.983 186 Y HN 0.000 nan 8.280 nan 0.000 0.524 187 E N -0.288 119.927 120.200 0.026 0.000 2.476 187 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 187 E C 1.761 178.303 176.600 -0.096 0.000 1.064 187 E CA -0.015 56.339 56.400 -0.078 0.000 0.866 187 E CB 0.173 29.891 29.700 0.030 0.000 0.952 187 E HN 0.543 nan 8.360 nan 0.000 0.492 188 R N -0.158 120.263 120.500 -0.131 0.000 2.074 188 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 188 R C 1.057 177.170 176.300 -0.311 0.000 1.137 188 R CA 0.394 56.338 56.100 -0.260 0.000 0.998 188 R CB 0.233 30.285 30.300 -0.415 0.000 0.895 188 R HN 0.177 nan 8.270 nan 0.000 0.442 189 H N -0.495 118.530 119.070 -0.076 0.000 2.597 189 H HA 0.041 4.597 4.556 -0.000 0.000 0.370 189 H C 0.351 175.568 175.328 -0.184 0.000 1.281 189 H CA 0.350 56.306 56.048 -0.153 0.000 1.422 189 H CB 1.073 30.699 29.762 -0.226 0.000 1.524 189 H HN 0.234 nan 8.280 nan 0.000 0.607 190 N N -0.430 118.207 118.700 -0.107 0.000 2.557 190 N HA -0.074 4.666 4.740 -0.000 0.000 0.217 190 N C -0.139 175.264 175.510 -0.178 0.000 1.062 190 N CA 0.129 53.119 53.050 -0.100 0.000 0.863 190 N CB 0.708 39.158 38.487 -0.062 0.000 1.390 190 N HN 0.286 nan 8.380 nan 0.000 0.445 191 S N 0.112 115.615 115.700 -0.328 0.000 2.429 191 S HA 0.391 4.860 4.470 -0.000 0.000 0.302 191 S C -1.578 172.645 174.600 -0.629 0.000 1.115 191 S CA -0.482 57.505 58.200 -0.355 0.000 1.095 191 S CB 0.190 63.259 63.200 -0.219 0.000 0.987 191 S HN 0.209 nan 8.310 nan 0.000 0.474 192 Y N 2.868 122.902 120.300 -0.444 0.000 2.356 192 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 192 Y C 0.653 176.373 175.900 -0.299 0.000 0.958 192 Y CA -0.595 57.273 58.100 -0.387 0.000 1.196 192 Y CB 1.738 39.848 38.460 -0.584 0.000 1.137 192 Y HN 0.429 nan 8.280 nan 0.000 0.485 193 T N 3.102 117.647 114.554 -0.015 0.000 2.779 193 T HA 0.257 4.607 4.350 -0.000 0.000 0.280 193 T C -0.959 173.653 174.700 -0.146 0.000 0.987 193 T CA -0.489 61.572 62.100 -0.065 0.000 0.966 193 T CB 0.750 69.562 68.868 -0.092 0.000 0.933 193 T HN 0.719 nan 8.240 nan 0.000 0.442 194 c N 4.674 123.090 118.600 -0.306 0.000 2.264 194 c HA 0.522 5.092 4.570 -0.000 0.000 0.324 194 c C -0.016 173.841 174.090 -0.388 0.000 1.267 194 c CA -0.499 55.442 56.329 -0.646 0.000 1.618 194 c CB -0.888 41.221 42.510 -0.667 0.000 2.278 194 c HN 0.903 nan 8.230 nan 0.000 0.499 195 E N 3.769 123.742 120.200 -0.378 0.000 2.155 195 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 195 E C -0.713 175.752 176.600 -0.224 0.000 0.886 195 E CA -0.183 56.078 56.400 -0.233 0.000 0.752 195 E CB 1.801 31.404 29.700 -0.162 0.000 1.133 195 E HN 0.855 nan 8.360 nan 0.000 0.414 196 A N 3.040 125.749 122.820 -0.184 0.000 2.303 196 A HA 0.555 4.875 4.320 -0.000 0.000 0.320 196 A C -0.314 177.202 177.584 -0.114 0.000 1.192 196 A CA -0.523 51.407 52.037 -0.179 0.000 0.821 196 A CB 1.316 20.183 19.000 -0.221 0.000 1.188 196 A HN 0.468 nan 8.150 nan 0.000 0.492 197 T N 2.210 116.709 114.554 -0.092 0.000 2.824 197 T HA 0.566 4.915 4.350 -0.000 0.000 0.280 197 T C -0.570 174.139 174.700 0.015 0.000 0.995 197 T CA -0.012 62.070 62.100 -0.029 0.000 1.009 197 T CB 0.547 69.403 68.868 -0.020 0.000 0.955 197 T HN 0.748 nan 8.240 nan 0.000 0.452 198 H N 0.937 119.963 119.070 -0.073 0.000 2.980 198 H HA 0.303 4.859 4.556 -0.000 0.000 0.367 198 H C 0.775 176.092 175.328 -0.018 0.000 1.206 198 H CA -1.008 55.004 56.048 -0.061 0.000 1.126 198 H CB 1.596 31.308 29.762 -0.083 0.000 1.838 198 H HN 0.624 nan 8.280 nan 0.000 0.552 199 K N 0.106 120.509 120.400 0.004 0.000 2.439 199 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 199 K C 1.025 177.533 176.600 -0.153 0.000 1.041 199 K CA 1.486 57.729 56.287 -0.073 0.000 0.970 199 K CB -0.057 32.418 32.500 -0.043 0.000 0.773 199 K HN 0.477 nan 8.250 nan 0.000 0.479 200 T N -2.127 112.239 114.554 -0.313 0.000 3.163 200 T HA 0.031 4.381 4.350 -0.000 0.000 0.260 200 T C 0.434 175.093 174.700 -0.069 0.000 1.156 200 T CA 0.013 61.997 62.100 -0.194 0.000 1.072 200 T CB -0.036 68.699 68.868 -0.222 0.000 0.937 200 T HN 0.195 nan 8.240 nan 0.000 0.528 201 S N -0.701 114.974 115.700 -0.042 0.000 2.597 201 S HA 0.423 4.893 4.470 -0.000 0.000 0.274 201 S C 0.838 175.434 174.600 -0.006 0.000 1.132 201 S CA -0.029 58.163 58.200 -0.013 0.000 0.835 201 S CB 1.060 64.259 63.200 -0.000 0.000 1.092 201 S HN 0.349 nan 8.310 nan 0.000 0.457 202 T N 0.314 114.865 114.554 -0.005 0.000 2.901 202 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 202 T C 1.005 175.701 174.700 -0.005 0.000 1.035 202 T CA 0.941 63.038 62.100 -0.004 0.000 1.142 202 T CB -0.734 68.131 68.868 -0.005 0.000 0.869 202 T HN 0.975 nan 8.240 nan 0.000 0.442 203 S N 3.814 119.510 115.700 -0.006 0.000 2.523 203 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 203 S C -2.473 172.120 174.600 -0.012 0.000 1.281 203 S CA -1.491 56.703 58.200 -0.010 0.000 1.050 203 S CB 0.625 63.819 63.200 -0.010 0.000 0.937 203 S HN 0.328 nan 8.310 nan 0.000 0.492 204 P HA 0.273 nan 4.420 nan 0.000 0.272 204 P C -0.584 176.694 177.300 -0.037 0.000 1.223 204 P CA -0.525 62.556 63.100 -0.032 0.000 0.784 204 P CB 0.473 32.145 31.700 -0.047 0.000 0.923 205 I N 1.738 122.281 120.570 -0.044 0.000 2.396 205 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 205 I C 0.357 176.431 176.117 -0.071 0.000 1.056 205 I CA -0.512 60.762 61.300 -0.044 0.000 1.365 205 I CB 0.756 38.733 38.000 -0.038 0.000 1.407 205 I HN 0.012 nan 8.210 nan 0.000 0.509 206 V N 7.132 127.010 119.914 -0.060 0.000 2.581 206 V HA 0.533 4.652 4.120 -0.000 0.000 0.303 206 V C -0.037 176.020 176.094 -0.062 0.000 1.041 206 V CA -0.754 61.500 62.300 -0.076 0.000 0.907 206 V CB 1.906 33.691 31.823 -0.064 0.000 0.994 206 V HN 0.549 nan 8.190 nan 0.000 0.442 207 K N 2.993 123.346 120.400 -0.079 0.000 2.565 207 K HA 0.685 5.005 4.320 -0.000 0.000 0.249 207 K C -0.727 175.859 176.600 -0.022 0.000 0.958 207 K CA -0.267 55.996 56.287 -0.039 0.000 0.806 207 K CB 2.167 34.646 32.500 -0.036 0.000 1.194 207 K HN 0.971 nan 8.250 nan 0.000 0.434 208 S N 1.227 116.940 115.700 0.021 0.000 2.705 208 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 208 S C -0.967 173.712 174.600 0.131 0.000 1.174 208 S CA -0.870 57.336 58.200 0.010 0.000 0.823 208 S CB 1.549 64.698 63.200 -0.085 0.000 1.162 208 S HN 0.449 nan 8.310 nan 0.000 0.487 209 F N -1.160 118.851 119.950 0.101 0.000 2.693 209 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 209 F C -1.647 174.232 175.800 0.132 0.000 1.129 209 F CA -1.046 57.010 58.000 0.092 0.000 0.948 209 F CB 0.554 39.605 39.000 0.086 0.000 1.315 209 F HN 0.569 nan 8.300 nan 0.000 0.447 210 N N 0.330 119.196 118.700 0.277 0.000 2.384 210 N HA 0.469 5.209 4.740 -0.000 0.000 0.301 210 N C -1.226 174.483 175.510 0.331 0.000 1.133 210 N CA -1.067 52.092 53.050 0.181 0.000 0.853 210 N CB 1.576 40.115 38.487 0.087 0.000 1.241 210 N HN 0.516 nan 8.380 nan 0.000 0.502 211 R N 1.767 122.424 120.500 0.262 0.000 2.605 211 R HA 0.126 4.466 4.340 -0.000 0.000 0.271 211 R C -0.663 175.718 176.300 0.135 0.000 1.418 211 R CA -0.008 56.232 56.100 0.234 0.000 1.102 211 R CB -1.060 29.320 30.300 0.134 0.000 1.131 211 R HN 0.773 nan 8.270 nan 0.000 0.554 212 N N 0.930 119.710 118.700 0.134 0.000 3.409 212 N HA -0.004 4.736 4.740 -0.000 0.000 0.169 212 N C -1.097 174.456 175.510 0.072 0.000 1.443 212 N CA -0.580 52.519 53.050 0.082 0.000 0.933 212 N CB 0.213 38.739 38.487 0.065 0.000 1.669 212 N HN 0.616 nan 8.380 nan 0.000 0.640 213 E N -1.147 119.089 120.200 0.060 0.000 1.803 213 E HA 0.609 4.959 4.350 -0.000 0.000 0.192 213 E C -1.286 175.325 176.600 0.018 0.000 1.647 213 E CA -0.895 55.525 56.400 0.034 0.000 1.036 213 E CB 0.324 30.041 29.700 0.029 0.000 1.736 213 E HN 0.170 nan 8.360 nan 0.000 0.608 214 C N 0.000 119.298 119.300 -0.004 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.012 59.018 -0.009 0.000 1.963 214 C CB 0.000 27.736 27.740 -0.006 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568