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 1ofn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQARKLAVDG AIEFTPRVFA DDRGLLILPY QEEAFVEAHG GPLFRVAQTI DATA SEQUENCE HSMSKRGVVR GIHYTVTPPG TAKYVYCARG KAMDIVIDIR VGSPTFGQWD DATA SEQUENCE SVLMDQQDPR AVYLPVGVGH AFVALEDDTV MSYMLSRSYV TQDELALSAL DATA SEQUENCE DPALGLPIDI GVEPIVSDRD RVAITLAEAQ RQGLLPDYTT SQEIERRLTA DATA SEQUENCE VPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 Q N 2.321 122.180 119.800 0.099 0.000 2.306 2 Q HA 0.902 5.241 4.340 -0.002 0.000 0.265 2 Q C -1.046 175.004 176.000 0.083 0.000 1.022 2 Q CA -0.861 54.985 55.803 0.071 0.000 0.853 2 Q CB 2.483 31.239 28.738 0.030 0.000 1.327 2 Q HN 0.733 nan 8.270 nan 0.000 0.449 3 A N 2.135 124.959 122.820 0.007 0.000 2.365 3 A HA 0.759 5.077 4.320 -0.002 0.000 0.318 3 A C -1.106 176.375 177.584 -0.171 0.000 1.091 3 A CA -0.611 51.317 52.037 -0.181 0.000 0.763 3 A CB 1.414 20.300 19.000 -0.190 0.000 1.248 3 A HN 0.709 nan 8.150 nan 0.000 0.442 4 R N 1.833 122.192 120.500 -0.234 0.000 2.514 4 R HA 0.347 4.686 4.340 -0.002 0.000 0.296 4 R C -1.127 175.085 176.300 -0.147 0.000 1.012 4 R CA -0.522 55.495 56.100 -0.139 0.000 0.897 4 R CB 1.197 31.445 30.300 -0.088 0.000 1.184 4 R HN 0.778 nan 8.270 nan 0.000 0.440 5 K N 4.312 124.653 120.400 -0.097 0.000 2.368 5 K HA 0.160 4.478 4.320 -0.002 0.000 0.282 5 K C 0.050 176.631 176.600 -0.032 0.000 1.035 5 K CA -0.007 56.246 56.287 -0.058 0.000 0.973 5 K CB 0.767 33.250 32.500 -0.028 0.000 0.957 5 K HN 0.389 nan 8.250 nan 0.000 0.474 6 L N 1.456 122.675 121.223 -0.007 0.000 2.469 6 L HA 0.161 4.500 4.340 -0.002 0.000 0.253 6 L C 1.552 178.427 176.870 0.009 0.000 1.143 6 L CA -0.180 54.664 54.840 0.006 0.000 0.804 6 L CB 0.732 42.811 42.059 0.034 0.000 1.214 6 L HN 0.780 nan 8.230 nan 0.000 0.476 7 A N 0.800 123.617 122.820 -0.005 0.000 2.066 7 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 7 A C 0.752 178.334 177.584 -0.003 0.000 1.157 7 A CA 0.395 52.417 52.037 -0.024 0.000 0.670 7 A CB -0.247 18.709 19.000 -0.072 0.000 0.804 7 A HN 0.337 nan 8.150 nan 0.000 0.453 8 V N 1.857 121.788 119.914 0.029 0.000 2.455 8 V HA 0.076 4.194 4.120 -0.002 0.000 0.273 8 V C -0.067 176.081 176.094 0.091 0.000 1.045 8 V CA -0.526 61.809 62.300 0.058 0.000 0.976 8 V CB 0.642 32.515 31.823 0.084 0.000 0.993 8 V HN 0.525 nan 8.190 nan 0.000 0.475 9 D N 4.451 124.913 120.400 0.105 0.000 2.520 9 D HA 0.328 4.966 4.640 -0.002 0.000 0.243 9 D C 1.220 177.641 176.300 0.201 0.000 1.160 9 D CA 1.823 55.911 54.000 0.146 0.000 0.877 9 D CB 0.447 41.355 40.800 0.180 0.000 1.150 9 D HN 0.891 nan 8.370 nan 0.000 0.494 10 G N 2.409 111.326 108.800 0.195 0.000 2.241 10 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 10 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 10 G C 0.477 175.568 174.900 0.318 0.000 0.998 10 G CA 0.188 45.450 45.100 0.271 0.000 0.621 10 G HN 0.972 nan 8.290 nan 0.000 0.519 11 A N 0.100 123.050 122.820 0.217 0.000 2.388 11 A HA 0.756 5.074 4.320 -0.002 0.000 0.257 11 A C 0.093 177.774 177.584 0.162 0.000 1.095 11 A CA 0.305 52.464 52.037 0.204 0.000 0.791 11 A CB 0.332 19.408 19.000 0.127 0.000 1.029 11 A HN 0.938 nan 8.150 nan 0.000 0.489 12 I N 0.838 121.514 120.570 0.178 0.000 2.619 12 I HA 0.307 4.475 4.170 -0.002 0.000 0.292 12 I C -0.128 175.912 176.117 -0.128 0.000 1.100 12 I CA -0.336 60.932 61.300 -0.053 0.000 1.043 12 I CB 2.181 40.067 38.000 -0.190 0.000 1.239 12 I HN 0.795 nan 8.210 nan 0.000 0.420 13 E N 5.743 125.800 120.200 -0.237 0.000 2.134 13 E HA 0.448 4.797 4.350 -0.002 0.000 0.278 13 E C -1.726 174.686 176.600 -0.313 0.000 0.959 13 E CA -0.513 55.794 56.400 -0.155 0.000 0.783 13 E CB 0.985 30.646 29.700 -0.065 0.000 1.095 13 E HN 0.350 nan 8.360 nan 0.000 0.399 14 F N 2.076 122.073 119.950 0.078 0.000 2.436 14 F HA 0.289 4.815 4.527 -0.002 0.000 0.340 14 F C 0.281 176.114 175.800 0.054 0.000 1.113 14 F CA -0.586 57.468 58.000 0.090 0.000 1.022 14 F CB 2.241 41.350 39.000 0.183 0.000 1.128 14 F HN 0.201 nan 8.300 nan 0.000 0.466 15 T N 5.234 119.903 114.554 0.192 0.000 2.893 15 T HA 0.313 4.662 4.350 -0.002 0.000 0.324 15 T C -2.615 172.135 174.700 0.084 0.000 1.082 15 T CA -1.443 60.720 62.100 0.105 0.000 0.983 15 T CB 0.813 69.711 68.868 0.050 0.000 1.005 15 T HN 0.203 nan 8.240 nan 0.000 0.475 16 P HA 0.280 nan 4.420 nan 0.000 0.277 16 P C -0.143 177.125 177.300 -0.052 0.000 1.240 16 P CA -0.706 62.407 63.100 0.022 0.000 0.798 16 P CB 1.095 32.802 31.700 0.012 0.000 0.979 17 R N 0.534 120.961 120.500 -0.121 0.000 2.594 17 R HA 0.334 4.673 4.340 -0.002 0.000 0.272 17 R C -0.393 175.629 176.300 -0.463 0.000 1.074 17 R CA -0.595 55.303 56.100 -0.337 0.000 1.105 17 R CB 0.403 30.392 30.300 -0.517 0.000 1.008 17 R HN 0.303 nan 8.270 nan 0.000 0.472 18 V N 4.614 124.266 119.914 -0.437 0.000 2.370 18 V HA 0.288 4.406 4.120 -0.002 0.000 0.279 18 V C -0.480 175.355 176.094 -0.432 0.000 1.029 18 V CA -0.460 61.659 62.300 -0.302 0.000 0.870 18 V CB 0.765 32.514 31.823 -0.125 0.000 0.984 18 V HN 0.466 nan 8.190 nan 0.000 0.451 19 F N 3.113 123.066 119.950 0.005 0.000 2.420 19 F HA 0.781 5.308 4.527 -0.000 0.000 0.342 19 F C 0.525 176.329 175.800 0.007 0.000 1.113 19 F CA -0.408 57.595 58.000 0.004 0.000 1.059 19 F CB 1.648 40.648 39.000 -0.001 0.000 1.128 19 F HN 0.558 nan 8.300 nan 0.000 0.475 20 A N 2.653 125.569 122.820 0.160 0.000 2.414 20 A HA 0.805 5.124 4.320 -0.002 0.000 0.306 20 A C -1.249 176.385 177.584 0.084 0.000 1.054 20 A CA -0.476 51.618 52.037 0.095 0.000 0.724 20 A CB 1.476 20.507 19.000 0.052 0.000 1.267 20 A HN 0.723 nan 8.150 nan 0.000 0.418 21 D N -0.322 120.115 120.400 0.062 0.000 2.895 21 D HA 0.244 4.882 4.640 -0.002 0.000 0.320 21 D C -0.047 176.274 176.300 0.034 0.000 1.249 21 D CA 0.202 54.229 54.000 0.045 0.000 0.997 21 D CB -0.084 40.741 40.800 0.041 0.000 1.430 21 D HN 0.324 nan 8.370 nan 0.000 0.558 22 D N -0.601 119.815 120.400 0.026 0.000 2.348 22 D HA -0.092 4.547 4.640 -0.002 0.000 0.216 22 D C 1.204 177.517 176.300 0.021 0.000 0.970 22 D CA 0.689 54.702 54.000 0.022 0.000 0.889 22 D CB -0.082 40.728 40.800 0.017 0.000 0.912 22 D HN 0.363 nan 8.370 nan 0.000 0.524 23 R N -0.469 120.045 120.500 0.024 0.000 2.223 23 R HA 0.404 4.742 4.340 -0.002 0.000 0.198 23 R C 1.217 177.534 176.300 0.028 0.000 0.984 23 R CA 0.611 56.725 56.100 0.023 0.000 1.018 23 R CB 0.698 31.011 30.300 0.021 0.000 0.945 23 R HN 0.308 nan 8.270 nan 0.000 0.479 24 G N 0.383 109.203 108.800 0.034 0.000 2.439 24 G HA2 0.154 4.113 3.960 -0.002 0.000 0.186 24 G HA3 0.154 4.113 3.960 -0.002 0.000 0.186 24 G C -2.014 172.917 174.900 0.052 0.000 1.260 24 G CA -0.574 44.550 45.100 0.040 0.000 1.020 24 G HN 0.080 nan 8.290 nan 0.000 0.470 25 L N -1.741 119.518 121.223 0.060 0.000 2.359 25 L HA 1.042 5.381 4.340 -0.002 0.000 0.256 25 L C -0.954 175.971 176.870 0.093 0.000 1.026 25 L CA -1.298 53.588 54.840 0.077 0.000 0.828 25 L CB 1.895 43.992 42.059 0.062 0.000 1.406 25 L HN 1.334 nan 8.230 nan 0.000 0.413 26 L N 2.068 123.372 121.223 0.134 0.000 2.493 26 L HA 0.843 5.181 4.340 -0.002 0.000 0.265 26 L C -1.273 175.715 176.870 0.195 0.000 0.954 26 L CA -0.299 54.631 54.840 0.151 0.000 0.844 26 L CB 1.874 44.026 42.059 0.155 0.000 1.302 26 L HN 0.846 nan 8.230 nan 0.000 0.405 27 I N 1.445 122.090 120.570 0.124 0.000 2.828 27 I HA 0.630 4.798 4.170 -0.002 0.000 0.302 27 I C -1.532 174.613 176.117 0.048 0.000 1.101 27 I CA -1.033 60.324 61.300 0.094 0.000 1.031 27 I CB 2.244 40.252 38.000 0.014 0.000 1.231 27 I HN 0.408 nan 8.210 nan 0.000 0.427 28 L N 5.343 126.587 121.223 0.036 0.000 2.387 28 L HA 0.486 4.825 4.340 -0.002 0.000 0.259 28 L C -1.948 174.869 176.870 -0.088 0.000 1.050 28 L CA -1.588 53.236 54.840 -0.027 0.000 0.922 28 L CB 0.393 42.445 42.059 -0.011 0.000 1.280 28 L HN 0.451 nan 8.230 nan 0.000 0.449 29 P HA -0.136 nan 4.420 nan 0.000 0.218 29 P C -0.451 176.860 177.300 0.017 0.000 1.149 29 P CA 1.112 64.099 63.100 -0.188 0.000 0.817 29 P CB 0.108 31.422 31.700 -0.643 0.000 0.785 30 Y N 0.414 120.594 120.300 -0.200 0.000 2.341 30 Y HA 0.488 5.036 4.550 -0.003 0.000 0.338 30 Y C -0.826 174.870 175.900 -0.340 0.000 0.965 30 Y CA -0.948 56.886 58.100 -0.444 0.000 1.108 30 Y CB 1.233 39.234 38.460 -0.765 0.000 1.180 30 Y HN -0.187 nan 8.280 nan 0.000 0.458 31 Q N 5.535 124.562 119.800 -1.288 0.000 2.274 31 Q HA 0.175 4.514 4.340 -0.002 0.000 0.268 31 Q C 0.447 175.839 176.000 -1.014 0.000 1.015 31 Q CA -0.622 54.648 55.803 -0.889 0.000 0.775 31 Q CB 2.154 30.649 28.738 -0.405 0.000 1.256 31 Q HN 0.919 nan 8.270 nan 0.000 0.442 32 E N 2.296 122.051 120.200 -0.742 0.000 2.085 32 E HA -0.271 4.077 4.350 -0.002 0.000 0.194 32 E C 0.633 177.142 176.600 -0.151 0.000 0.994 32 E CA 1.433 57.621 56.400 -0.353 0.000 0.801 32 E CB 0.140 29.772 29.700 -0.113 0.000 0.743 32 E HN 0.599 nan 8.360 nan 0.000 0.453 33 E N 1.016 121.133 120.200 -0.138 0.000 2.051 33 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 33 E C 2.263 178.852 176.600 -0.019 0.000 0.991 33 E CA 1.108 57.476 56.400 -0.052 0.000 0.799 33 E CB -0.186 29.488 29.700 -0.044 0.000 0.748 33 E HN 0.437 nan 8.360 nan 0.000 0.449 34 A N 1.028 123.822 122.820 -0.044 0.000 1.933 34 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 34 A C 1.966 179.639 177.584 0.149 0.000 1.175 34 A CA 0.963 53.035 52.037 0.059 0.000 0.628 34 A CB -0.707 18.342 19.000 0.082 0.000 0.814 34 A HN 0.266 nan 8.150 nan 0.000 0.444 35 F N 0.657 120.501 119.950 -0.175 0.000 2.075 35 F HA -0.177 4.348 4.527 -0.002 0.000 0.297 35 F C 2.323 178.178 175.800 0.091 0.000 1.113 35 F CA 2.131 60.081 58.000 -0.084 0.000 1.218 35 F CB -0.297 38.535 39.000 -0.281 0.000 0.984 35 F HN 0.035 nan 8.300 nan 0.000 0.472 36 V N 0.452 120.471 119.914 0.174 0.000 2.332 36 V HA -0.319 3.799 4.120 -0.002 0.000 0.248 36 V C 2.207 178.308 176.094 0.012 0.000 1.055 36 V CA 2.305 64.665 62.300 0.100 0.000 1.038 36 V CB -0.773 31.111 31.823 0.102 0.000 0.651 36 V HN 0.369 nan 8.190 nan 0.000 0.450 37 E N 0.216 120.432 120.200 0.026 0.000 2.097 37 E HA -0.242 4.106 4.350 -0.002 0.000 0.196 37 E C 2.239 178.834 176.600 -0.008 0.000 1.000 37 E CA 1.578 57.986 56.400 0.014 0.000 0.804 37 E CB -0.300 29.420 29.700 0.033 0.000 0.740 37 E HN 0.635 nan 8.360 nan 0.000 0.454 38 A N 0.014 122.832 122.820 -0.004 0.000 1.984 38 A HA -0.097 4.221 4.320 -0.002 0.000 0.214 38 A C 1.829 179.359 177.584 -0.090 0.000 1.173 38 A CA 1.343 53.355 52.037 -0.041 0.000 0.673 38 A CB -0.232 18.752 19.000 -0.027 0.000 0.830 38 A HN 0.243 nan 8.150 nan 0.000 0.453 39 H N -1.954 116.925 119.070 -0.319 0.000 2.553 39 H HA 0.312 4.866 4.556 -0.003 0.000 0.276 39 H C 1.338 176.573 175.328 -0.155 0.000 0.979 39 H CA 1.338 57.175 56.048 -0.351 0.000 1.268 39 H CB 0.366 29.606 29.762 -0.869 0.000 1.450 39 H HN 0.538 nan 8.280 nan 0.000 0.527 40 G N -1.135 107.530 108.800 -0.225 0.000 2.176 40 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.232 40 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.232 40 G C 0.520 175.366 174.900 -0.089 0.000 0.986 40 G CA 0.176 45.169 45.100 -0.177 0.000 0.643 40 G HN 0.962 nan 8.290 nan 0.000 0.522 41 G N -0.880 107.945 108.800 0.042 0.000 2.576 41 G HA2 0.788 4.747 3.960 -0.002 0.000 0.290 41 G HA3 0.788 4.747 3.960 -0.002 0.000 0.290 41 G C -3.232 171.906 174.900 0.397 0.000 1.442 41 G CA -0.003 45.207 45.100 0.184 0.000 0.792 41 G HN 0.324 nan 8.290 nan 0.000 0.491 42 P HA 0.394 nan 4.420 nan 0.000 0.277 42 P C -0.040 177.325 177.300 0.108 0.000 1.271 42 P CA -0.589 62.663 63.100 0.254 0.000 0.795 42 P CB 1.180 32.938 31.700 0.095 0.000 1.101 43 L N 1.176 122.155 121.223 -0.408 0.000 2.483 43 L HA 0.092 4.430 4.340 -0.002 0.000 0.275 43 L C 0.467 177.043 176.870 -0.490 0.000 1.220 43 L CA 0.038 54.313 54.840 -0.941 0.000 0.833 43 L CB -0.816 40.266 42.059 -1.628 0.000 1.102 43 L HN 0.249 nan 8.230 nan 0.000 0.490 44 F N 1.887 121.753 119.950 -0.139 0.000 2.626 44 F HA 0.253 4.779 4.527 -0.002 0.000 0.354 44 F C 0.613 176.346 175.800 -0.112 0.000 1.168 44 F CA -0.837 57.129 58.000 -0.057 0.000 1.368 44 F CB -0.288 38.718 39.000 0.009 0.000 1.092 44 F HN 0.329 nan 8.300 nan 0.000 0.612 45 R N 1.663 122.264 120.500 0.168 0.000 2.570 45 R HA 0.197 4.535 4.340 -0.002 0.000 0.277 45 R C -0.726 175.709 176.300 0.224 0.000 1.039 45 R CA -0.412 55.746 56.100 0.097 0.000 1.065 45 R CB 0.444 30.785 30.300 0.069 0.000 0.964 45 R HN 0.632 nan 8.270 nan 0.000 0.428 46 V N 3.423 123.408 119.914 0.119 0.000 2.408 46 V HA 0.132 4.250 4.120 -0.002 0.000 0.267 46 V C 1.267 177.418 176.094 0.094 0.000 1.047 46 V CA 0.192 62.589 62.300 0.163 0.000 0.937 46 V CB 1.021 32.875 31.823 0.051 0.000 0.999 46 V HN 0.893 nan 8.190 nan 0.000 0.472 47 A N 4.264 127.136 122.820 0.086 0.000 2.095 47 A HA 0.264 4.582 4.320 -0.002 0.000 0.212 47 A C 0.745 178.352 177.584 0.038 0.000 1.162 47 A CA 0.429 52.491 52.037 0.042 0.000 0.753 47 A CB 0.250 19.259 19.000 0.015 0.000 0.840 47 A HN 0.754 nan 8.150 nan 0.000 0.468 48 Q N -0.882 118.950 119.800 0.053 0.000 2.545 48 Q HA 0.425 4.764 4.340 -0.002 0.000 0.273 48 Q C -1.355 174.689 176.000 0.073 0.000 0.975 48 Q CA -0.240 55.592 55.803 0.048 0.000 0.876 48 Q CB 1.568 30.326 28.738 0.033 0.000 1.472 48 Q HN 0.336 nan 8.270 nan 0.000 0.389 49 T N -0.050 114.547 114.554 0.071 0.000 2.932 49 T HA 0.823 5.171 4.350 -0.002 0.000 0.289 49 T C -0.236 174.515 174.700 0.085 0.000 1.039 49 T CA -0.653 61.511 62.100 0.106 0.000 1.024 49 T CB 1.012 69.951 68.868 0.118 0.000 1.090 49 T HN 0.478 nan 8.240 nan 0.000 0.496 50 I N 1.041 121.689 120.570 0.130 0.000 2.608 50 I HA 0.408 4.577 4.170 -0.002 0.000 0.295 50 I C -0.891 175.366 176.117 0.233 0.000 1.049 50 I CA -0.992 60.370 61.300 0.105 0.000 1.063 50 I CB 2.292 40.246 38.000 -0.076 0.000 1.248 50 I HN 0.886 nan 8.210 nan 0.000 0.424 51 H N 4.259 123.375 119.070 0.076 0.000 2.970 51 H HA 0.503 5.057 4.556 -0.003 0.000 0.315 51 H C -0.997 174.369 175.328 0.062 0.000 0.992 51 H CA -0.401 55.687 56.048 0.067 0.000 1.363 51 H CB 1.188 30.971 29.762 0.035 0.000 1.532 51 H HN 0.571 nan 8.280 nan 0.000 0.514 52 S N 4.694 120.403 115.700 0.015 0.000 2.482 52 S HA 0.523 4.991 4.470 -0.002 0.000 0.303 52 S C -0.473 174.106 174.600 -0.035 0.000 1.091 52 S CA -1.035 57.209 58.200 0.073 0.000 1.057 52 S CB 1.709 65.017 63.200 0.181 0.000 1.031 52 S HN 0.634 nan 8.310 nan 0.000 0.485 53 M N 3.110 122.737 119.600 0.045 0.000 2.311 53 M HA 0.677 5.156 4.480 -0.002 0.000 0.325 53 M C -1.296 175.053 176.300 0.082 0.000 1.061 53 M CA 0.174 55.491 55.300 0.029 0.000 0.957 53 M CB 1.973 34.611 32.600 0.063 0.000 1.646 53 M HN 0.731 nan 8.290 nan 0.000 0.434 54 S N 3.022 118.777 115.700 0.092 0.000 2.548 54 S HA 0.609 5.078 4.470 -0.002 0.000 0.286 54 S C -1.118 173.523 174.600 0.068 0.000 1.098 54 S CA -1.099 57.163 58.200 0.103 0.000 0.930 54 S CB 1.816 65.129 63.200 0.189 0.000 1.070 54 S HN 0.686 nan 8.310 nan 0.000 0.480 55 K N 1.017 121.443 120.400 0.043 0.000 2.126 55 K HA 0.295 4.614 4.320 -0.002 0.000 0.257 55 K C 0.350 176.964 176.600 0.023 0.000 1.007 55 K CA -0.665 55.638 56.287 0.027 0.000 0.928 55 K CB 0.642 33.151 32.500 0.014 0.000 1.013 55 K HN 0.456 nan 8.250 nan 0.000 0.473 56 R N 0.320 120.831 120.500 0.017 0.000 2.538 56 R HA -0.056 4.283 4.340 -0.002 0.000 0.282 56 R C 0.638 176.936 176.300 -0.004 0.000 1.009 56 R CA 1.495 57.602 56.100 0.011 0.000 1.063 56 R CB -0.189 30.116 30.300 0.008 0.000 0.945 56 R HN 0.915 nan 8.270 nan 0.000 0.414 57 G N 2.327 111.120 108.800 -0.013 0.000 2.195 57 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 57 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 57 G C 0.005 174.869 174.900 -0.060 0.000 0.984 57 G CA 0.041 45.120 45.100 -0.035 0.000 0.633 57 G HN 0.562 nan 8.290 nan 0.000 0.525 58 V N 1.122 121.000 119.914 -0.060 0.000 2.585 58 V HA 0.417 4.535 4.120 -0.002 0.000 0.296 58 V C 0.778 176.745 176.094 -0.210 0.000 1.035 58 V CA 0.064 62.300 62.300 -0.107 0.000 1.084 58 V CB 1.616 33.394 31.823 -0.075 0.000 0.953 58 V HN 0.323 nan 8.190 nan 0.000 0.483 59 V N 6.964 126.730 119.914 -0.246 0.000 2.448 59 V HA 0.533 4.652 4.120 -0.002 0.000 0.295 59 V C 0.035 175.890 176.094 -0.398 0.000 1.025 59 V CA -0.788 61.299 62.300 -0.354 0.000 0.859 59 V CB 1.722 33.396 31.823 -0.249 0.000 0.988 59 V HN 0.827 nan 8.190 nan 0.000 0.431 60 R N 2.931 123.053 120.500 -0.630 0.000 2.562 60 R HA 0.830 5.168 4.340 -0.002 0.000 0.298 60 R C 0.240 176.244 176.300 -0.493 0.000 0.961 60 R CA -0.192 55.646 56.100 -0.435 0.000 0.881 60 R CB 2.096 32.191 30.300 -0.342 0.000 1.159 60 R HN 1.080 nan 8.270 nan 0.000 0.450 61 G N 2.016 110.416 108.800 -0.668 0.000 2.331 61 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.402 61 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.402 61 G C -0.949 173.664 174.900 -0.479 0.000 1.275 61 G CA -1.145 43.387 45.100 -0.947 0.000 1.003 61 G HN 0.434 nan 8.290 nan 0.000 0.500 62 I N 1.330 121.733 120.570 -0.278 0.000 2.471 62 I HA 0.317 4.486 4.170 -0.002 0.000 0.286 62 I C 0.431 176.519 176.117 -0.048 0.000 1.079 62 I CA -0.197 60.981 61.300 -0.203 0.000 1.398 62 I CB 0.631 38.595 38.000 -0.059 0.000 1.403 62 I HN 0.424 nan 8.210 nan 0.000 0.530 63 H N 5.824 125.003 119.070 0.182 0.000 2.469 63 H HA 0.553 5.107 4.556 -0.003 0.000 0.342 63 H C -1.085 174.420 175.328 0.296 0.000 1.115 63 H CA -0.684 55.486 56.048 0.204 0.000 1.204 63 H CB 1.507 31.381 29.762 0.186 0.000 1.492 63 H HN 0.573 nan 8.280 nan 0.000 0.499 64 Y N -1.026 119.385 120.300 0.184 0.000 2.625 64 Y HA 0.545 5.094 4.550 -0.003 0.000 0.338 64 Y C -1.256 174.661 175.900 0.028 0.000 1.123 64 Y CA -1.199 56.960 58.100 0.100 0.000 1.046 64 Y CB 1.179 39.691 38.460 0.086 0.000 1.299 64 Y HN 0.395 nan 8.280 nan 0.000 0.464 65 T N 2.350 116.920 114.554 0.027 0.000 2.829 65 T HA 0.411 4.759 4.350 -0.002 0.000 0.282 65 T C -0.403 174.283 174.700 -0.023 0.000 0.990 65 T CA -0.679 61.350 62.100 -0.118 0.000 1.028 65 T CB 1.471 70.293 68.868 -0.078 0.000 0.951 65 T HN 0.631 nan 8.240 nan 0.000 0.460 66 V N 4.032 123.878 119.914 -0.113 0.000 2.644 66 V HA 0.080 4.199 4.120 -0.002 0.000 0.305 66 V C 0.693 176.809 176.094 0.035 0.000 1.053 66 V CA 0.562 62.859 62.300 -0.006 0.000 1.186 66 V CB 0.053 31.845 31.823 -0.051 0.000 0.895 66 V HN 0.998 nan 8.190 nan 0.000 0.490 67 T N 7.268 121.873 114.554 0.085 0.000 2.847 67 T HA 0.430 4.779 4.350 -0.002 0.000 0.291 67 T C -2.264 172.468 174.700 0.053 0.000 0.998 67 T CA -0.811 61.330 62.100 0.068 0.000 0.967 67 T CB 1.671 70.599 68.868 0.099 0.000 0.954 67 T HN 0.598 nan 8.240 nan 0.000 0.441 68 P HA 0.256 nan 4.420 nan 0.000 0.272 68 P C -2.007 175.295 177.300 0.004 0.000 1.230 68 P CA -1.343 61.768 63.100 0.018 0.000 0.788 68 P CB 0.617 32.325 31.700 0.012 0.000 0.949 69 P HA 0.030 nan 4.420 nan 0.000 0.230 69 P C 0.736 178.032 177.300 -0.007 0.000 1.168 69 P CA 0.950 64.044 63.100 -0.011 0.000 0.793 69 P CB -0.097 31.587 31.700 -0.026 0.000 0.851 70 G N -0.450 108.345 108.800 -0.008 0.000 2.819 70 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.682 70 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.682 70 G C -0.843 174.033 174.900 -0.040 0.000 1.481 70 G CA -0.384 44.717 45.100 0.001 0.000 0.904 70 G HN 0.301 nan 8.290 nan 0.000 0.563 71 T N 0.442 114.969 114.554 -0.045 0.000 2.971 71 T HA 0.794 5.142 4.350 -0.002 0.000 0.304 71 T C 0.339 174.962 174.700 -0.129 0.000 1.038 71 T CA 0.440 62.470 62.100 -0.118 0.000 1.007 71 T CB 1.776 70.576 68.868 -0.113 0.000 1.055 71 T HN 1.953 nan 8.240 nan 0.000 0.451 72 A N 3.199 125.859 122.820 -0.267 0.000 2.306 72 A HA 0.903 5.221 4.320 -0.002 0.000 0.330 72 A C -0.379 176.949 177.584 -0.428 0.000 1.146 72 A CA -0.705 51.179 52.037 -0.256 0.000 0.827 72 A CB 0.854 19.825 19.000 -0.049 0.000 1.178 72 A HN 0.778 nan 8.150 nan 0.000 0.490 73 K N -0.343 120.026 120.400 -0.053 0.000 2.512 73 K HA 0.516 4.835 4.320 -0.002 0.000 0.263 73 K C -2.117 174.769 176.600 0.477 0.000 0.966 73 K CA -0.519 55.881 56.287 0.189 0.000 0.851 73 K CB 2.430 34.993 32.500 0.105 0.000 1.395 73 K HN 0.639 nan 8.250 nan 0.000 0.440 74 Y N 0.857 121.388 120.300 0.386 0.000 2.354 74 Y HA 0.497 5.046 4.550 -0.002 0.000 0.330 74 Y C -1.635 174.360 175.900 0.159 0.000 1.011 74 Y CA -0.778 57.496 58.100 0.290 0.000 1.099 74 Y CB 1.647 40.220 38.460 0.187 0.000 1.179 74 Y HN 0.352 nan 8.280 nan 0.000 0.442 75 V N 8.197 128.021 119.914 -0.149 0.000 2.876 75 V HA 0.732 4.850 4.120 -0.002 0.000 0.312 75 V C -1.910 174.109 176.094 -0.124 0.000 1.085 75 V CA -0.599 61.549 62.300 -0.252 0.000 0.945 75 V CB 2.009 33.447 31.823 -0.641 0.000 1.017 75 V HN 0.768 nan 8.190 nan 0.000 0.428 76 Y N 3.581 123.730 120.300 -0.252 0.000 2.625 76 Y HA 0.714 5.262 4.550 -0.003 0.000 0.338 76 Y C -0.749 175.034 175.900 -0.195 0.000 1.123 76 Y CA -1.142 56.856 58.100 -0.169 0.000 1.046 76 Y CB 1.233 39.664 38.460 -0.048 0.000 1.299 76 Y HN 0.718 nan 8.280 nan 0.000 0.464 77 C N 3.272 122.376 119.300 -0.326 0.000 2.281 77 C HA 0.760 5.218 4.460 -0.002 0.000 0.336 77 C C 1.233 175.975 174.990 -0.414 0.000 1.217 77 C CA 0.368 59.143 59.018 -0.404 0.000 1.730 77 C CB -0.854 26.765 27.740 -0.201 0.000 2.338 77 C HN 0.967 nan 8.230 nan 0.000 0.521 78 A N 5.682 128.149 122.820 -0.587 0.000 2.238 78 A HA 0.327 4.646 4.320 -0.002 0.000 0.210 78 A C 0.930 178.447 177.584 -0.111 0.000 1.179 78 A CA 0.329 52.165 52.037 -0.336 0.000 0.827 78 A CB 0.063 18.839 19.000 -0.373 0.000 0.856 78 A HN 0.869 nan 8.150 nan 0.000 0.488 79 R N -2.440 117.981 120.500 -0.132 0.000 2.604 79 R HA 0.473 4.811 4.340 -0.002 0.000 0.261 79 R C 0.309 176.571 176.300 -0.062 0.000 1.080 79 R CA 0.205 56.269 56.100 -0.060 0.000 0.917 79 R CB 0.675 30.948 30.300 -0.045 0.000 1.252 79 R HN 1.020 nan 8.270 nan 0.000 0.456 80 G N 2.779 111.563 108.800 -0.026 0.000 2.525 80 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 80 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 80 G C -1.144 173.745 174.900 -0.018 0.000 1.238 80 G CA 0.282 45.372 45.100 -0.017 0.000 0.926 80 G HN 0.674 nan 8.290 nan 0.000 0.574 81 K N -0.393 120.000 120.400 -0.011 0.000 2.543 81 K HA 0.674 4.992 4.320 -0.002 0.000 0.255 81 K C -0.735 175.871 176.600 0.011 0.000 0.934 81 K CA -0.091 56.194 56.287 -0.003 0.000 0.810 81 K CB 1.558 34.063 32.500 0.009 0.000 1.315 81 K HN 1.844 nan 8.250 nan 0.000 0.433 82 A N 3.131 125.954 122.820 0.006 0.000 2.539 82 A HA 0.684 5.002 4.320 -0.002 0.000 0.296 82 A C -1.586 176.027 177.584 0.048 0.000 1.073 82 A CA -0.771 51.295 52.037 0.047 0.000 0.700 82 A CB 1.681 20.667 19.000 -0.024 0.000 1.296 82 A HN 0.670 nan 8.150 nan 0.000 0.405 83 M N 1.985 121.633 119.600 0.080 0.000 2.055 83 M HA 0.413 4.891 4.480 -0.002 0.000 0.347 83 M C -0.876 175.472 176.300 0.081 0.000 1.123 83 M CA -0.393 54.941 55.300 0.058 0.000 1.035 83 M CB 0.244 32.861 32.600 0.029 0.000 1.484 83 M HN 0.685 nan 8.290 nan 0.000 0.428 84 D N 4.252 124.694 120.400 0.071 0.000 2.210 84 D HA 0.582 5.220 4.640 -0.002 0.000 0.249 84 D C -1.161 175.181 176.300 0.071 0.000 1.078 84 D CA 0.062 54.115 54.000 0.087 0.000 0.875 84 D CB 0.804 41.657 40.800 0.088 0.000 1.175 84 D HN 0.646 nan 8.370 nan 0.000 0.440 85 I N 3.157 123.739 120.570 0.019 0.000 2.499 85 I HA 0.294 4.462 4.170 -0.002 0.000 0.288 85 I C -0.888 175.274 176.117 0.075 0.000 1.048 85 I CA -1.225 60.086 61.300 0.018 0.000 1.062 85 I CB 2.099 40.012 38.000 -0.145 0.000 1.238 85 I HN 0.119 nan 8.210 nan 0.000 0.426 86 V N 7.741 127.750 119.914 0.159 0.000 2.459 86 V HA 0.609 4.728 4.120 -0.002 0.000 0.295 86 V C -0.809 175.388 176.094 0.171 0.000 1.029 86 V CA -0.344 62.060 62.300 0.172 0.000 0.874 86 V CB 1.710 33.633 31.823 0.167 0.000 0.985 86 V HN 0.541 nan 8.190 nan 0.000 0.438 87 I N 5.756 126.400 120.570 0.123 0.000 2.436 87 I HA 0.447 4.615 4.170 -0.002 0.000 0.289 87 I C -0.407 175.740 176.117 0.051 0.000 1.010 87 I CA -0.286 61.073 61.300 0.099 0.000 1.098 87 I CB 1.763 39.780 38.000 0.028 0.000 1.266 87 I HN 0.482 nan 8.210 nan 0.000 0.434 88 D N 6.808 127.222 120.400 0.023 0.000 2.393 88 D HA 0.247 4.886 4.640 -0.002 0.000 0.232 88 D C 0.651 176.916 176.300 -0.058 0.000 1.192 88 D CA -0.092 53.921 54.000 0.022 0.000 0.882 88 D CB 0.772 41.595 40.800 0.038 0.000 1.038 88 D HN 0.577 nan 8.370 nan 0.000 0.499 89 I N 0.480 121.055 120.570 0.008 0.000 3.914 89 I HA 0.314 4.482 4.170 -0.002 0.000 0.333 89 I C 0.044 176.331 176.117 0.283 0.000 1.449 89 I CA -0.632 60.690 61.300 0.036 0.000 1.135 89 I CB 0.166 38.071 38.000 -0.158 0.000 1.073 89 I HN -0.137 nan 8.210 nan 0.000 0.401 90 R N 1.761 122.465 120.500 0.339 0.000 2.220 90 R HA 0.447 4.786 4.340 -0.002 0.000 0.340 90 R C -0.392 176.036 176.300 0.212 0.000 1.076 90 R CA -0.597 55.672 56.100 0.282 0.000 0.920 90 R CB 1.544 32.045 30.300 0.335 0.000 1.062 90 R HN 0.124 nan 8.270 nan 0.000 0.469 91 V N 3.089 122.977 119.914 -0.043 0.000 2.540 91 V HA 0.088 4.206 4.120 -0.002 0.000 0.297 91 V C 1.502 177.454 176.094 -0.237 0.000 1.024 91 V CA 1.629 63.645 62.300 -0.474 0.000 1.105 91 V CB 0.806 32.422 31.823 -0.345 0.000 0.938 91 V HN 1.158 nan 8.190 nan 0.000 0.482 92 G N 3.636 112.232 108.800 -0.341 0.000 2.213 92 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.236 92 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.236 92 G C 0.524 175.238 174.900 -0.310 0.000 0.991 92 G CA 0.222 45.212 45.100 -0.184 0.000 0.629 92 G HN 1.041 nan 8.290 nan 0.000 0.517 93 S N 1.696 117.155 115.700 -0.402 0.000 2.572 93 S HA 0.456 4.924 4.470 -0.002 0.000 0.279 93 S C 0.106 174.442 174.600 -0.439 0.000 1.341 93 S CA -0.131 57.550 58.200 -0.866 0.000 1.043 93 S CB 1.214 64.201 63.200 -0.354 0.000 0.887 93 S HN 0.199 nan 8.310 nan 0.000 0.516 94 P HA -0.014 nan 4.420 nan 0.000 0.225 94 P C 0.643 177.890 177.300 -0.090 0.000 1.148 94 P CA 1.016 64.004 63.100 -0.187 0.000 0.779 94 P CB -0.316 31.303 31.700 -0.134 0.000 0.780 95 T N -5.136 109.371 114.554 -0.077 0.000 3.252 95 T HA 0.209 4.557 4.350 -0.002 0.000 0.286 95 T C 0.060 174.771 174.700 0.019 0.000 1.013 95 T CA -0.802 61.285 62.100 -0.023 0.000 0.914 95 T CB -1.137 67.721 68.868 -0.017 0.000 1.131 95 T HN -0.184 nan 8.240 nan 0.000 0.529 96 F N 2.842 122.729 119.950 -0.105 0.000 2.623 96 F HA 0.385 4.910 4.527 -0.003 0.000 0.383 96 F C 1.515 177.293 175.800 -0.037 0.000 1.077 96 F CA 1.401 59.361 58.000 -0.067 0.000 1.268 96 F CB -0.115 38.839 39.000 -0.077 0.000 1.053 96 F HN 0.485 nan 8.300 nan 0.000 0.571 97 G N 3.654 111.942 108.800 -0.853 0.000 2.225 97 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 97 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 97 G C 0.263 175.023 174.900 -0.233 0.000 0.988 97 G CA 0.247 44.968 45.100 -0.632 0.000 0.625 97 G HN 0.734 nan 8.290 nan 0.000 0.527 98 Q N -0.119 119.584 119.800 -0.162 0.000 2.260 98 Q HA 0.578 4.916 4.340 -0.002 0.000 0.238 98 Q C 0.347 176.348 176.000 0.002 0.000 0.948 98 Q CA -0.261 55.465 55.803 -0.128 0.000 0.895 98 Q CB 1.017 29.672 28.738 -0.139 0.000 1.218 98 Q HN 0.662 nan 8.270 nan 0.000 0.470 99 W N 0.115 121.374 121.300 -0.069 0.000 2.975 99 W HA 0.699 5.358 4.660 -0.003 0.000 0.342 99 W C -1.332 175.170 176.519 -0.028 0.000 1.168 99 W CA -0.744 56.572 57.345 -0.049 0.000 1.141 99 W CB 1.241 30.667 29.460 -0.056 0.000 1.445 99 W HN 0.511 nan 8.180 nan 0.000 0.560 100 D N 0.460 121.072 120.400 0.353 0.000 2.596 100 D HA 0.521 5.159 4.640 -0.002 0.000 0.234 100 D C -1.351 175.173 176.300 0.374 0.000 1.181 100 D CA -0.213 53.923 54.000 0.227 0.000 0.856 100 D CB 2.670 43.513 40.800 0.072 0.000 1.498 100 D HN 0.461 nan 8.370 nan 0.000 0.446 101 S N -0.007 115.875 115.700 0.302 0.000 2.549 101 S HA 0.782 5.250 4.470 -0.002 0.000 0.280 101 S C -1.321 173.363 174.600 0.139 0.000 1.109 101 S CA -0.681 57.663 58.200 0.241 0.000 0.905 101 S CB 1.630 65.010 63.200 0.300 0.000 1.081 101 S HN 0.201 nan 8.310 nan 0.000 0.477 102 V N 2.838 122.814 119.914 0.103 0.000 2.525 102 V HA 0.454 4.572 4.120 -0.002 0.000 0.299 102 V C -0.748 175.380 176.094 0.057 0.000 1.034 102 V CA -0.705 61.637 62.300 0.070 0.000 0.863 102 V CB 1.475 33.334 31.823 0.060 0.000 0.999 102 V HN 0.935 nan 8.190 nan 0.000 0.423 103 L N 6.461 127.713 121.223 0.048 0.000 2.361 103 L HA 0.492 4.831 4.340 -0.002 0.000 0.278 103 L C -0.135 176.753 176.870 0.030 0.000 1.113 103 L CA 0.710 55.572 54.840 0.037 0.000 0.849 103 L CB 0.579 42.658 42.059 0.034 0.000 1.155 103 L HN 0.641 nan 8.230 nan 0.000 0.452 104 M N 5.534 125.146 119.600 0.020 0.000 2.078 104 M HA 0.355 4.833 4.480 -0.002 0.000 0.320 104 M C -1.040 175.265 176.300 0.008 0.000 0.969 104 M CA -0.677 54.631 55.300 0.013 0.000 0.929 104 M CB 1.282 33.873 32.600 -0.014 0.000 1.504 104 M HN 0.685 nan 8.290 nan 0.000 0.419 105 D N 1.156 121.568 120.400 0.020 0.000 2.714 105 D HA 0.287 4.925 4.640 -0.002 0.000 0.278 105 D C 0.175 176.493 176.300 0.029 0.000 1.102 105 D CA -0.523 53.487 54.000 0.017 0.000 1.108 105 D CB 0.855 41.665 40.800 0.016 0.000 1.444 105 D HN 0.268 nan 8.370 nan 0.000 0.568 106 Q N -0.986 118.829 119.800 0.025 0.000 2.398 106 Q HA 0.005 4.343 4.340 -0.002 0.000 0.204 106 Q C 1.484 177.502 176.000 0.029 0.000 0.932 106 Q CA 0.758 56.582 55.803 0.035 0.000 0.916 106 Q CB 0.037 28.793 28.738 0.030 0.000 1.024 106 Q HN 0.623 nan 8.270 nan 0.000 0.504 107 Q N 1.156 120.968 119.800 0.020 0.000 2.137 107 Q HA -0.048 4.291 4.340 -0.002 0.000 0.198 107 Q C -0.224 175.780 176.000 0.007 0.000 0.960 107 Q CA 1.132 56.942 55.803 0.012 0.000 0.847 107 Q CB 0.571 29.314 28.738 0.008 0.000 0.915 107 Q HN 0.078 nan 8.270 nan 0.000 0.448 108 D N 1.136 121.544 120.400 0.013 0.000 2.513 108 D HA 0.255 4.894 4.640 -0.002 0.000 0.295 108 D C -2.561 173.755 176.300 0.026 0.000 1.202 108 D CA -1.387 52.620 54.000 0.010 0.000 0.849 108 D CB 1.313 42.118 40.800 0.007 0.000 1.116 108 D HN 0.155 nan 8.370 nan 0.000 0.502 109 P HA 0.095 nan 4.420 nan 0.000 0.266 109 P C -0.196 177.146 177.300 0.070 0.000 1.195 109 P CA 0.162 63.304 63.100 0.070 0.000 0.768 109 P CB 0.967 32.718 31.700 0.085 0.000 0.838 110 R N 1.362 121.917 120.500 0.092 0.000 2.673 110 R HA 0.792 5.130 4.340 -0.002 0.000 0.281 110 R C -0.991 175.380 176.300 0.118 0.000 0.991 110 R CA -0.927 55.230 56.100 0.095 0.000 0.896 110 R CB 2.515 32.855 30.300 0.067 0.000 1.201 110 R HN 0.466 nan 8.270 nan 0.000 0.457 111 A N 1.849 124.746 122.820 0.128 0.000 2.354 111 A HA 0.788 5.107 4.320 -0.002 0.000 0.321 111 A C -0.926 176.666 177.584 0.014 0.000 1.125 111 A CA -0.658 51.408 52.037 0.047 0.000 0.799 111 A CB 1.692 20.700 19.000 0.013 0.000 1.293 111 A HN 0.358 nan 8.150 nan 0.000 0.452 112 V N 1.109 120.934 119.914 -0.148 0.000 2.588 112 V HA 0.310 4.429 4.120 -0.002 0.000 0.304 112 V C -1.180 174.875 176.094 -0.064 0.000 1.042 112 V CA -0.439 61.845 62.300 -0.027 0.000 0.877 112 V CB 1.620 33.454 31.823 0.018 0.000 0.996 112 V HN 0.837 nan 8.190 nan 0.000 0.425 113 Y N 5.515 125.895 120.300 0.134 0.000 2.326 113 Y HA 0.674 5.222 4.550 -0.002 0.000 0.337 113 Y C -0.574 175.478 175.900 0.253 0.000 1.023 113 Y CA -0.532 57.773 58.100 0.342 0.000 1.143 113 Y CB 1.068 39.950 38.460 0.703 0.000 1.183 113 Y HN 0.535 nan 8.280 nan 0.000 0.485 114 L N 9.851 130.822 121.223 -0.420 0.000 2.276 114 L HA 0.452 4.790 4.340 -0.002 0.000 0.286 114 L C -2.309 174.191 176.870 -0.616 0.000 1.024 114 L CA -2.208 52.423 54.840 -0.348 0.000 0.826 114 L CB 1.050 43.049 42.059 -0.100 0.000 1.211 114 L HN 0.562 nan 8.230 nan 0.000 0.422 115 P HA -0.009 nan 4.420 nan 0.000 0.270 115 P C -0.153 177.128 177.300 -0.032 0.000 1.227 115 P CA -0.352 62.651 63.100 -0.162 0.000 0.788 115 P CB 0.488 32.253 31.700 0.109 0.000 0.926 116 V N 1.410 121.359 119.914 0.058 0.000 2.720 116 V HA 0.177 4.296 4.120 -0.002 0.000 0.307 116 V C 1.751 177.893 176.094 0.081 0.000 1.071 116 V CA 2.124 64.458 62.300 0.057 0.000 1.199 116 V CB -0.625 31.242 31.823 0.074 0.000 0.900 116 V HN 1.049 nan 8.190 nan 0.000 0.494 117 G N 2.866 111.721 108.800 0.092 0.000 2.199 117 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.254 117 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.254 117 G C 0.141 175.108 174.900 0.112 0.000 0.982 117 G CA 0.255 45.426 45.100 0.118 0.000 0.632 117 G HN 1.594 nan 8.290 nan 0.000 0.529 118 V N -0.707 119.272 119.914 0.108 0.000 3.134 118 V HA 0.939 5.058 4.120 -0.002 0.000 0.313 118 V C 0.889 177.059 176.094 0.126 0.000 1.069 118 V CA 0.013 62.374 62.300 0.101 0.000 1.048 118 V CB 1.595 33.479 31.823 0.101 0.000 1.119 118 V HN 1.317 nan 8.190 nan 0.000 0.461 119 G N 0.408 109.272 108.800 0.105 0.000 2.410 119 G HA2 0.522 4.480 3.960 -0.002 0.000 0.330 119 G HA3 0.522 4.480 3.960 -0.002 0.000 0.330 119 G C -0.993 174.028 174.900 0.201 0.000 1.142 119 G CA -0.505 44.688 45.100 0.154 0.000 0.902 119 G HN 1.147 nan 8.290 nan 0.000 0.491 120 H N 0.265 119.412 119.070 0.127 0.000 2.637 120 H HA 0.694 5.249 4.556 -0.002 0.000 0.363 120 H C -0.887 174.481 175.328 0.066 0.000 1.131 120 H CA -0.454 55.673 56.048 0.131 0.000 1.183 120 H CB 2.061 31.959 29.762 0.226 0.000 1.637 120 H HN 0.751 nan 8.280 nan 0.000 0.531 121 A N 3.780 126.264 122.820 -0.560 0.000 2.594 121 A HA 0.641 4.960 4.320 -0.002 0.000 0.291 121 A C -1.887 175.458 177.584 -0.397 0.000 1.105 121 A CA -0.547 51.204 52.037 -0.476 0.000 0.694 121 A CB 1.726 20.520 19.000 -0.343 0.000 1.291 121 A HN 0.624 nan 8.150 nan 0.000 0.410 122 F N -1.268 118.472 119.950 -0.350 0.000 2.713 122 F HA 0.771 5.297 4.527 -0.002 0.000 0.311 122 F C -1.439 174.275 175.800 -0.142 0.000 1.141 122 F CA -1.207 56.664 58.000 -0.215 0.000 0.939 122 F CB 1.260 40.182 39.000 -0.129 0.000 1.325 122 F HN 0.728 nan 8.300 nan 0.000 0.453 123 V N 2.089 122.000 119.914 -0.005 0.000 2.604 123 V HA 0.878 4.996 4.120 -0.002 0.000 0.305 123 V C -0.542 175.640 176.094 0.147 0.000 1.043 123 V CA -0.435 61.823 62.300 -0.069 0.000 0.888 123 V CB 1.327 33.097 31.823 -0.087 0.000 0.995 123 V HN 1.412 nan 8.190 nan 0.000 0.429 124 A N 6.239 129.127 122.820 0.115 0.000 2.362 124 A HA 0.590 4.909 4.320 -0.002 0.000 0.276 124 A C 0.492 178.115 177.584 0.064 0.000 1.153 124 A CA -0.323 51.808 52.037 0.158 0.000 0.813 124 A CB 0.446 19.542 19.000 0.159 0.000 1.081 124 A HN 0.998 nan 8.150 nan 0.000 0.507 125 L N 1.094 122.350 121.223 0.055 0.000 2.554 125 L HA 0.219 4.557 4.340 -0.002 0.000 0.225 125 L C 0.536 177.418 176.870 0.021 0.000 1.104 125 L CA 0.617 55.474 54.840 0.028 0.000 0.866 125 L CB -0.079 41.995 42.059 0.025 0.000 1.047 125 L HN 0.714 nan 8.230 nan 0.000 0.468 126 E N -0.731 119.485 120.200 0.026 0.000 2.393 126 E HA 0.244 4.592 4.350 -0.002 0.000 0.273 126 E C -1.226 175.388 176.600 0.023 0.000 0.918 126 E CA -0.942 55.469 56.400 0.019 0.000 0.773 126 E CB 2.020 31.729 29.700 0.014 0.000 1.275 126 E HN -0.101 nan 8.360 nan 0.000 0.451 127 D N 1.296 121.707 120.400 0.018 0.000 2.362 127 D HA 0.004 4.643 4.640 -0.002 0.000 0.238 127 D C -0.255 176.058 176.300 0.020 0.000 1.212 127 D CA 0.727 54.739 54.000 0.021 0.000 0.902 127 D CB 0.312 41.122 40.800 0.017 0.000 1.180 127 D HN 0.413 nan 8.370 nan 0.000 0.445 128 D N -0.257 120.157 120.400 0.023 0.000 2.772 128 D HA -0.155 4.484 4.640 -0.002 0.000 0.233 128 D C -0.547 175.755 176.300 0.002 0.000 1.143 128 D CA 0.804 54.815 54.000 0.019 0.000 0.700 128 D CB -1.804 39.008 40.800 0.020 0.000 1.076 128 D HN 0.184 nan 8.370 nan 0.000 0.430 129 T N 0.392 114.950 114.554 0.007 0.000 2.749 129 T HA 0.423 4.772 4.350 -0.002 0.000 0.295 129 T C 0.541 175.196 174.700 -0.075 0.000 0.936 129 T CA -0.413 61.674 62.100 -0.022 0.000 1.060 129 T CB 1.899 70.780 68.868 0.023 0.000 0.904 129 T HN -0.120 nan 8.240 nan 0.000 0.500 130 V N 5.972 125.784 119.914 -0.172 0.000 2.370 130 V HA 0.430 4.549 4.120 -0.002 0.000 0.283 130 V C -0.094 175.762 176.094 -0.397 0.000 1.023 130 V CA -0.786 61.327 62.300 -0.312 0.000 0.857 130 V CB 1.461 33.040 31.823 -0.406 0.000 0.985 130 V HN 0.778 nan 8.190 nan 0.000 0.443 131 M N 3.797 123.156 119.600 -0.402 0.000 2.205 131 M HA 0.430 4.909 4.480 -0.002 0.000 0.344 131 M C -0.110 175.982 176.300 -0.347 0.000 1.085 131 M CA 0.066 55.061 55.300 -0.507 0.000 1.001 131 M CB 1.395 33.592 32.600 -0.673 0.000 1.626 131 M HN 0.606 nan 8.290 nan 0.000 0.442 132 S N 4.308 119.737 115.700 -0.452 0.000 2.498 132 S HA 0.729 5.198 4.470 -0.002 0.000 0.317 132 S C -1.558 173.014 174.600 -0.047 0.000 1.090 132 S CA -0.388 57.713 58.200 -0.166 0.000 1.089 132 S CB 0.567 63.596 63.200 -0.284 0.000 0.997 132 S HN 0.522 nan 8.310 nan 0.000 0.470 133 Y N 3.094 123.421 120.300 0.046 0.000 2.485 133 Y HA 0.577 5.125 4.550 -0.003 0.000 0.345 133 Y C 0.287 176.274 175.900 0.146 0.000 0.998 133 Y CA -1.225 56.933 58.100 0.097 0.000 1.059 133 Y CB 1.908 40.397 38.460 0.048 0.000 1.234 133 Y HN 0.394 nan 8.280 nan 0.000 0.461 134 M N 4.215 124.045 119.600 0.383 0.000 2.364 134 M HA 0.550 5.028 4.480 -0.002 0.000 0.334 134 M C -1.303 175.241 176.300 0.407 0.000 1.107 134 M CA -0.432 55.068 55.300 0.333 0.000 0.988 134 M CB 1.628 34.368 32.600 0.233 0.000 1.673 134 M HN 0.426 nan 8.290 nan 0.000 0.441 135 L N 0.973 122.341 121.223 0.242 0.000 2.354 135 L HA 0.486 4.824 4.340 -0.002 0.000 0.269 135 L C 1.001 177.740 176.870 -0.219 0.000 1.005 135 L CA -0.556 54.262 54.840 -0.036 0.000 0.819 135 L CB 2.204 44.244 42.059 -0.032 0.000 1.311 135 L HN 0.835 nan 8.230 nan 0.000 0.423 136 S N 0.938 116.209 115.700 -0.715 0.000 2.527 136 S HA 0.046 4.515 4.470 -0.002 0.000 0.222 136 S C 0.507 174.993 174.600 -0.191 0.000 0.985 136 S CA -0.140 57.719 58.200 -0.567 0.000 0.921 136 S CB -0.061 62.678 63.200 -0.769 0.000 0.772 136 S HN 0.782 nan 8.310 nan 0.000 0.529 137 R N -0.177 120.233 120.500 -0.150 0.000 2.643 137 R HA 0.542 4.880 4.340 -0.002 0.000 0.269 137 R C -1.563 174.709 176.300 -0.046 0.000 1.037 137 R CA -0.567 55.488 56.100 -0.076 0.000 0.894 137 R CB 0.776 31.029 30.300 -0.079 0.000 1.238 137 R HN -0.016 nan 8.270 nan 0.000 0.459 138 S N 1.754 117.444 115.700 -0.017 0.000 2.572 138 S HA 0.023 4.492 4.470 -0.002 0.000 0.279 138 S C -0.643 173.974 174.600 0.028 0.000 1.341 138 S CA -0.387 57.823 58.200 0.016 0.000 1.043 138 S CB 0.141 63.352 63.200 0.019 0.000 0.887 138 S HN 0.457 nan 8.310 nan 0.000 0.516 139 Y N 2.846 123.102 120.300 -0.072 0.000 2.650 139 Y HA 0.203 4.752 4.550 -0.002 0.000 0.331 139 Y C -0.348 175.508 175.900 -0.072 0.000 1.165 139 Y CA 0.331 58.380 58.100 -0.085 0.000 1.473 139 Y CB 0.211 38.612 38.460 -0.099 0.000 1.224 139 Y HN 0.295 nan 8.280 nan 0.000 0.533 140 V N 7.354 127.117 119.914 -0.251 0.000 2.407 140 V HA 0.032 4.151 4.120 -0.002 0.000 0.291 140 V C 0.778 176.700 176.094 -0.287 0.000 1.018 140 V CA -0.203 62.001 62.300 -0.160 0.000 0.842 140 V CB 1.338 33.083 31.823 -0.131 0.000 0.996 140 V HN 0.981 nan 8.190 nan 0.000 0.426 141 T N 3.438 117.928 114.554 -0.108 0.000 2.720 141 T HA -0.227 4.121 4.350 -0.002 0.000 0.268 141 T C 1.658 176.271 174.700 -0.145 0.000 1.037 141 T CA 2.358 64.407 62.100 -0.084 0.000 1.144 141 T CB 0.088 68.990 68.868 0.057 0.000 0.864 141 T HN 0.736 nan 8.240 nan 0.000 0.444 142 Q N 0.697 120.430 119.800 -0.113 0.000 2.291 142 Q HA -0.013 4.325 4.340 -0.002 0.000 0.206 142 Q C 1.555 177.471 176.000 -0.140 0.000 0.976 142 Q CA 1.326 57.067 55.803 -0.103 0.000 0.875 142 Q CB 0.023 28.720 28.738 -0.069 0.000 0.927 142 Q HN 0.521 nan 8.270 nan 0.000 0.450 143 D N -0.241 120.040 120.400 -0.198 0.000 2.369 143 D HA 0.026 4.665 4.640 -0.002 0.000 0.211 143 D C -0.317 175.800 176.300 -0.305 0.000 1.077 143 D CA 0.214 54.087 54.000 -0.212 0.000 0.842 143 D CB 0.415 41.099 40.800 -0.193 0.000 0.947 143 D HN 0.110 nan 8.370 nan 0.000 0.509 144 E N 1.078 121.052 120.200 -0.377 0.000 2.109 144 E HA 0.367 4.716 4.350 -0.002 0.000 0.278 144 E C 0.066 176.459 176.600 -0.345 0.000 0.954 144 E CA -0.262 55.869 56.400 -0.449 0.000 0.779 144 E CB 1.983 31.247 29.700 -0.727 0.000 1.093 144 E HN 0.149 nan 8.360 nan 0.000 0.401 145 L N 0.916 121.858 121.223 -0.468 0.000 2.286 145 L HA 0.846 5.184 4.340 -0.002 0.000 0.265 145 L C -0.023 176.695 176.870 -0.254 0.000 1.012 145 L CA -1.119 53.443 54.840 -0.463 0.000 0.818 145 L CB 1.776 43.345 42.059 -0.817 0.000 1.337 145 L HN 0.446 nan 8.230 nan 0.000 0.438 146 A N 1.256 124.074 122.820 -0.003 0.000 2.515 146 A HA 0.912 5.231 4.320 -0.002 0.000 0.296 146 A C -1.274 176.456 177.584 0.244 0.000 1.094 146 A CA -0.497 51.663 52.037 0.206 0.000 0.718 146 A CB 1.683 20.805 19.000 0.203 0.000 1.307 146 A HN 0.574 nan 8.150 nan 0.000 0.408 147 L N 0.300 121.647 121.223 0.207 0.000 2.333 147 L HA 0.568 4.906 4.340 -0.002 0.000 0.263 147 L C 0.568 177.454 176.870 0.027 0.000 1.014 147 L CA -0.916 53.994 54.840 0.117 0.000 0.820 147 L CB 2.144 44.255 42.059 0.087 0.000 1.352 147 L HN 0.682 nan 8.230 nan 0.000 0.421 148 S N 0.618 116.319 115.700 0.003 0.000 2.509 148 S HA 0.205 4.673 4.470 -0.002 0.000 0.287 148 S C 0.969 175.523 174.600 -0.076 0.000 1.248 148 S CA 0.108 58.288 58.200 -0.034 0.000 1.089 148 S CB 0.842 64.026 63.200 -0.026 0.000 0.900 148 S HN 0.692 nan 8.310 nan 0.000 0.496 149 A N 5.345 128.098 122.820 -0.113 0.000 2.119 149 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 149 A C 1.682 179.172 177.584 -0.157 0.000 1.152 149 A CA 0.590 52.528 52.037 -0.165 0.000 0.708 149 A CB -0.218 18.656 19.000 -0.211 0.000 0.805 149 A HN 0.839 nan 8.150 nan 0.000 0.460 150 L N -0.322 120.833 121.223 -0.115 0.000 2.567 150 L HA 0.049 4.387 4.340 -0.002 0.000 0.225 150 L C 0.327 177.150 176.870 -0.079 0.000 1.119 150 L CA -0.244 54.537 54.840 -0.099 0.000 0.871 150 L CB -0.235 41.776 42.059 -0.079 0.000 1.036 150 L HN 0.229 nan 8.230 nan 0.000 0.459 151 D N 1.825 122.182 120.400 -0.071 0.000 2.660 151 D HA -0.085 4.553 4.640 -0.002 0.000 0.253 151 D C -1.503 174.770 176.300 -0.045 0.000 1.256 151 D CA -0.853 53.117 54.000 -0.049 0.000 0.914 151 D CB 1.107 41.879 40.800 -0.046 0.000 1.137 151 D HN 0.002 nan 8.370 nan 0.000 0.542 152 P HA -0.095 nan 4.420 nan 0.000 0.220 152 P C 1.006 178.304 177.300 -0.002 0.000 1.148 152 P CA 1.364 64.452 63.100 -0.019 0.000 0.803 152 P CB 0.134 31.826 31.700 -0.013 0.000 0.782 153 A N -0.493 122.327 122.820 -0.001 0.000 1.908 153 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 153 A C 2.174 179.780 177.584 0.037 0.000 1.181 153 A CA 1.427 53.472 52.037 0.014 0.000 0.627 153 A CB -1.551 17.453 19.000 0.008 0.000 0.818 153 A HN 0.152 nan 8.150 nan 0.000 0.445 154 L N -1.358 119.878 121.223 0.022 0.000 2.179 154 L HA 0.072 4.410 4.340 -0.002 0.000 0.208 154 L C 1.754 178.701 176.870 0.129 0.000 1.096 154 L CA 0.671 55.551 54.840 0.066 0.000 0.779 154 L CB -0.559 41.466 42.059 -0.057 0.000 0.922 154 L HN 0.605 nan 8.230 nan 0.000 0.443 155 G N 1.221 110.034 108.800 0.021 0.000 2.295 155 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.287 155 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.287 155 G C 0.195 175.028 174.900 -0.113 0.000 1.055 155 G CA -0.108 45.010 45.100 0.031 0.000 0.922 155 G HN 0.212 nan 8.290 nan 0.000 0.503 156 L N 0.241 121.220 121.223 -0.406 0.000 2.483 156 L HA 0.225 4.563 4.340 -0.002 0.000 0.275 156 L C -0.940 175.650 176.870 -0.468 0.000 1.220 156 L CA -1.306 53.057 54.840 -0.795 0.000 0.833 156 L CB 0.380 42.033 42.059 -0.677 0.000 1.102 156 L HN 0.070 nan 8.230 nan 0.000 0.490 157 P HA 0.093 nan 4.420 nan 0.000 0.225 157 P C 0.082 177.279 177.300 -0.171 0.000 1.813 157 P CA -0.098 62.879 63.100 -0.205 0.000 1.013 157 P CB -0.210 31.425 31.700 -0.108 0.000 1.961 158 I N -3.100 117.366 120.570 -0.174 0.000 4.025 158 I HA 0.415 4.583 4.170 -0.002 0.000 0.336 158 I C -0.076 175.979 176.117 -0.104 0.000 1.390 158 I CA -0.550 60.660 61.300 -0.150 0.000 1.099 158 I CB -0.225 37.658 38.000 -0.194 0.000 1.049 158 I HN -0.151 nan 8.210 nan 0.000 0.394 159 D N 2.364 122.716 120.400 -0.080 0.000 2.349 159 D HA 0.377 5.015 4.640 -0.002 0.000 0.232 159 D C 0.559 176.836 176.300 -0.038 0.000 1.071 159 D CA -0.413 53.554 54.000 -0.055 0.000 0.832 159 D CB 1.325 42.097 40.800 -0.047 0.000 1.086 159 D HN 0.441 nan 8.370 nan 0.000 0.504 160 I N 0.692 121.242 120.570 -0.033 0.000 3.833 160 I HA 0.502 4.670 4.170 -0.002 0.000 0.328 160 I C 0.879 176.986 176.117 -0.016 0.000 1.554 160 I CA -0.509 60.778 61.300 -0.020 0.000 1.116 160 I CB 0.511 38.500 38.000 -0.018 0.000 1.182 160 I HN 0.484 nan 8.210 nan 0.000 0.459 161 G N 0.928 109.717 108.800 -0.018 0.000 2.144 161 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 161 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 161 G C -0.276 174.615 174.900 -0.015 0.000 0.988 161 G CA 0.080 45.172 45.100 -0.014 0.000 0.659 161 G HN 0.497 nan 8.290 nan 0.000 0.522 162 V N -0.596 119.306 119.914 -0.019 0.000 3.159 162 V HA 0.764 4.882 4.120 -0.002 0.000 0.308 162 V C -0.416 175.662 176.094 -0.026 0.000 1.190 162 V CA -0.617 61.671 62.300 -0.020 0.000 1.037 162 V CB 2.050 33.862 31.823 -0.018 0.000 1.060 162 V HN 0.380 nan 8.190 nan 0.000 0.437 163 E N 4.214 124.399 120.200 -0.025 0.000 2.299 163 E HA 0.340 4.688 4.350 -0.002 0.000 0.272 163 E C -2.483 174.095 176.600 -0.037 0.000 1.043 163 E CA -1.408 54.975 56.400 -0.029 0.000 0.895 163 E CB 0.961 30.647 29.700 -0.024 0.000 1.011 163 E HN 0.426 nan 8.360 nan 0.000 0.432 164 P HA 0.037 nan 4.420 nan 0.000 0.266 164 P C -0.677 176.588 177.300 -0.057 0.000 1.195 164 P CA 0.429 63.492 63.100 -0.061 0.000 0.768 164 P CB 0.392 32.047 31.700 -0.075 0.000 0.838 165 I N 3.141 123.673 120.570 -0.063 0.000 2.307 165 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 165 I C -0.384 175.691 176.117 -0.070 0.000 1.021 165 I CA -0.528 60.739 61.300 -0.054 0.000 1.224 165 I CB 0.999 38.974 38.000 -0.043 0.000 1.376 165 I HN -0.020 nan 8.210 nan 0.000 0.470 166 V N 4.616 124.494 119.914 -0.059 0.000 2.709 166 V HA 0.356 4.474 4.120 -0.002 0.000 0.308 166 V C 0.203 176.275 176.094 -0.037 0.000 1.062 166 V CA -0.787 61.476 62.300 -0.063 0.000 0.901 166 V CB 2.180 33.962 31.823 -0.068 0.000 1.003 166 V HN 0.831 nan 8.190 nan 0.000 0.425 167 S N 1.400 117.085 115.700 -0.025 0.000 2.584 167 S HA 0.091 4.560 4.470 -0.002 0.000 0.270 167 S C 0.926 175.523 174.600 -0.004 0.000 1.346 167 S CA 0.216 58.411 58.200 -0.008 0.000 1.018 167 S CB 0.796 64.001 63.200 0.008 0.000 0.899 167 S HN 0.888 nan 8.310 nan 0.000 0.542 168 D N 1.198 121.597 120.400 -0.002 0.000 2.144 168 D HA -0.219 4.420 4.640 -0.002 0.000 0.199 168 D C 1.785 178.090 176.300 0.008 0.000 0.984 168 D CA 1.220 55.220 54.000 -0.000 0.000 0.834 168 D CB -0.433 40.366 40.800 -0.001 0.000 0.955 168 D HN 0.696 nan 8.370 nan 0.000 0.465 169 R N 0.598 121.108 120.500 0.017 0.000 2.081 169 R HA -0.143 4.195 4.340 -0.002 0.000 0.235 169 R C 1.167 177.495 176.300 0.045 0.000 1.131 169 R CA 1.661 57.779 56.100 0.029 0.000 0.960 169 R CB -0.064 30.256 30.300 0.033 0.000 0.856 169 R HN 0.013 nan 8.270 nan 0.000 0.436 170 D N -0.233 120.199 120.400 0.052 0.000 2.149 170 D HA -0.119 4.519 4.640 -0.002 0.000 0.201 170 D C 1.879 178.182 176.300 0.005 0.000 0.972 170 D CA 0.818 54.846 54.000 0.047 0.000 0.835 170 D CB -0.155 40.662 40.800 0.028 0.000 0.966 170 D HN 0.234 nan 8.370 nan 0.000 0.476 171 R N 0.719 121.216 120.500 -0.005 0.000 2.096 171 R HA -0.098 4.240 4.340 -0.002 0.000 0.235 171 R C 1.926 178.223 176.300 -0.006 0.000 1.127 171 R CA 1.195 57.286 56.100 -0.015 0.000 0.968 171 R CB 0.046 30.336 30.300 -0.016 0.000 0.861 171 R HN 0.203 nan 8.270 nan 0.000 0.440 172 V N -1.678 118.238 119.914 0.004 0.000 3.623 172 V HA 0.353 4.472 4.120 -0.002 0.000 0.271 172 V C 0.749 176.852 176.094 0.016 0.000 1.248 172 V CA 0.229 62.534 62.300 0.008 0.000 1.156 172 V CB -0.512 31.316 31.823 0.008 0.000 0.870 172 V HN 0.237 nan 8.190 nan 0.000 0.453 173 A N 2.018 124.851 122.820 0.022 0.000 2.498 173 A HA 0.489 4.807 4.320 -0.002 0.000 0.239 173 A C 0.528 178.132 177.584 0.033 0.000 1.068 173 A CA 0.027 52.086 52.037 0.037 0.000 0.766 173 A CB -0.190 18.841 19.000 0.052 0.000 1.003 173 A HN 0.886 nan 8.150 nan 0.000 0.497 174 I N 0.373 120.971 120.570 0.046 0.000 3.004 174 I HA 0.431 4.600 4.170 -0.002 0.000 0.287 174 I C 0.789 176.931 176.117 0.042 0.000 1.144 174 I CA -0.173 61.152 61.300 0.042 0.000 1.353 174 I CB 0.461 38.491 38.000 0.051 0.000 1.417 174 I HN 0.720 nan 8.210 nan 0.000 0.602 175 T N 1.977 116.548 114.554 0.029 0.000 2.828 175 T HA 0.149 4.498 4.350 -0.002 0.000 0.290 175 T C 0.939 175.655 174.700 0.026 0.000 1.019 175 T CA -0.663 61.448 62.100 0.018 0.000 1.031 175 T CB 1.399 70.272 68.868 0.009 0.000 1.001 175 T HN 0.694 nan 8.240 nan 0.000 0.531 176 L N 1.837 123.063 121.223 0.004 0.000 2.021 176 L HA -0.048 4.290 4.340 -0.002 0.000 0.215 176 L C 2.754 179.648 176.870 0.039 0.000 1.074 176 L CA 2.595 57.433 54.840 -0.004 0.000 0.760 176 L CB -1.700 40.322 42.059 -0.062 0.000 0.889 176 L HN 0.955 nan 8.230 nan 0.000 0.433 177 A N -1.173 121.669 122.820 0.038 0.000 1.933 177 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 177 A C 2.240 179.860 177.584 0.060 0.000 1.175 177 A CA 1.630 53.705 52.037 0.063 0.000 0.628 177 A CB -0.642 18.386 19.000 0.047 0.000 0.814 177 A HN 0.560 nan 8.150 nan 0.000 0.444 178 E N 0.407 120.635 120.200 0.047 0.000 2.072 178 E HA -0.023 4.325 4.350 -0.002 0.000 0.191 178 E C 1.978 178.613 176.600 0.058 0.000 0.985 178 E CA 1.534 57.962 56.400 0.046 0.000 0.801 178 E CB -0.497 29.227 29.700 0.039 0.000 0.750 178 E HN 0.440 nan 8.360 nan 0.000 0.452 179 A N 0.594 123.456 122.820 0.070 0.000 1.902 179 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 179 A C 2.254 179.887 177.584 0.083 0.000 1.181 179 A CA 1.822 53.912 52.037 0.089 0.000 0.623 179 A CB -0.747 18.320 19.000 0.111 0.000 0.818 179 A HN 0.451 nan 8.150 nan 0.000 0.443 180 Q N -0.515 119.338 119.800 0.088 0.000 2.061 180 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 180 Q C 2.360 178.393 176.000 0.054 0.000 0.984 180 Q CA 1.818 57.674 55.803 0.088 0.000 0.846 180 Q CB -0.195 28.628 28.738 0.141 0.000 0.902 180 Q HN 0.668 nan 8.270 nan 0.000 0.421 181 R N -0.039 120.493 120.500 0.052 0.000 2.096 181 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 181 R C 1.804 178.124 176.300 0.033 0.000 1.127 181 R CA 1.706 57.828 56.100 0.036 0.000 0.968 181 R CB 0.015 30.336 30.300 0.035 0.000 0.861 181 R HN 0.431 nan 8.270 nan 0.000 0.440 182 Q N -0.893 118.932 119.800 0.042 0.000 2.482 182 Q HA 0.062 4.400 4.340 -0.002 0.000 0.209 182 Q C 0.601 176.626 176.000 0.042 0.000 0.961 182 Q CA 0.538 56.365 55.803 0.040 0.000 0.945 182 Q CB 0.638 29.403 28.738 0.046 0.000 1.012 182 Q HN 0.657 nan 8.270 nan 0.000 0.515 183 G N 0.951 109.776 108.800 0.043 0.000 2.160 183 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.251 183 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.251 183 G C 0.470 175.408 174.900 0.063 0.000 1.008 183 G CA 0.176 45.301 45.100 0.041 0.000 0.724 183 G HN 0.381 nan 8.290 nan 0.000 0.514 184 L N -0.756 120.520 121.223 0.089 0.000 2.567 184 L HA 0.380 4.718 4.340 -0.002 0.000 0.225 184 L C 1.514 178.502 176.870 0.198 0.000 1.119 184 L CA 0.003 54.928 54.840 0.142 0.000 0.871 184 L CB 0.018 42.175 42.059 0.165 0.000 1.036 184 L HN 0.221 nan 8.230 nan 0.000 0.459 185 L N 0.411 121.701 121.223 0.112 0.000 2.375 185 L HA 0.335 4.674 4.340 -0.002 0.000 0.271 185 L C -2.017 174.896 176.870 0.072 0.000 1.107 185 L CA -2.001 52.865 54.840 0.043 0.000 0.806 185 L CB 0.502 42.578 42.059 0.029 0.000 1.146 185 L HN -0.216 nan 8.230 nan 0.000 0.447 186 P HA 0.014 nan 4.420 nan 0.000 0.269 186 P C -1.138 176.209 177.300 0.079 0.000 1.209 186 P CA -0.219 62.937 63.100 0.094 0.000 0.776 186 P CB 0.467 32.232 31.700 0.108 0.000 0.876 187 D N 0.421 120.865 120.400 0.073 0.000 2.255 187 D HA 0.040 4.679 4.640 -0.002 0.000 0.249 187 D C 0.684 177.061 176.300 0.128 0.000 1.078 187 D CA -0.254 53.791 54.000 0.074 0.000 0.896 187 D CB 0.416 41.245 40.800 0.048 0.000 1.194 187 D HN 0.337 nan 8.370 nan 0.000 0.429 188 Y N 2.503 122.809 120.300 0.010 0.000 2.145 188 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 188 Y C 2.053 177.976 175.900 0.039 0.000 1.145 188 Y CA 1.912 60.033 58.100 0.035 0.000 1.148 188 Y CB -0.526 37.951 38.460 0.028 0.000 0.981 188 Y HN 0.476 nan 8.280 nan 0.000 0.507 189 T N -0.532 114.056 114.554 0.056 0.000 2.708 189 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 189 T C 1.780 176.442 174.700 -0.063 0.000 1.037 189 T CA 2.181 64.249 62.100 -0.053 0.000 1.146 189 T CB -0.644 68.241 68.868 0.028 0.000 0.865 189 T HN 0.412 nan 8.240 nan 0.000 0.435 190 T N 1.820 116.368 114.554 -0.010 0.000 2.708 190 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 190 T C 2.431 177.127 174.700 -0.007 0.000 1.037 190 T CA 1.461 63.561 62.100 0.000 0.000 1.146 190 T CB -0.429 68.452 68.868 0.022 0.000 0.865 190 T HN 0.302 nan 8.240 nan 0.000 0.435 191 S N 1.199 116.895 115.700 -0.007 0.000 2.368 191 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 191 S C 2.273 176.856 174.600 -0.028 0.000 1.030 191 S CA 0.877 59.080 58.200 0.005 0.000 0.999 191 S CB -0.296 62.928 63.200 0.039 0.000 0.844 191 S HN 0.466 nan 8.310 nan 0.000 0.459 192 Q N 0.963 120.682 119.800 -0.136 0.000 2.119 192 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 192 Q C 1.981 177.957 176.000 -0.040 0.000 0.972 192 Q CA 1.039 56.762 55.803 -0.133 0.000 0.847 192 Q CB -0.344 28.210 28.738 -0.306 0.000 0.903 192 Q HN 0.665 nan 8.270 nan 0.000 0.433 193 E N 0.525 120.702 120.200 -0.038 0.000 2.051 193 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 193 E C 2.117 178.733 176.600 0.026 0.000 0.991 193 E CA 0.806 57.204 56.400 -0.003 0.000 0.799 193 E CB -0.100 29.598 29.700 -0.004 0.000 0.748 193 E HN 0.293 nan 8.360 nan 0.000 0.449 194 I N 1.044 121.632 120.570 0.030 0.000 2.179 194 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 194 I C 2.648 178.815 176.117 0.084 0.000 1.088 194 I CA 1.175 62.504 61.300 0.048 0.000 1.357 194 I CB -0.210 37.814 38.000 0.040 0.000 1.051 194 I HN 0.139 nan 8.210 nan 0.000 0.409 195 E N 1.151 121.414 120.200 0.105 0.000 2.085 195 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 195 E C 2.385 179.112 176.600 0.210 0.000 0.994 195 E CA 1.311 57.825 56.400 0.191 0.000 0.801 195 E CB 0.043 29.878 29.700 0.224 0.000 0.743 195 E HN 0.337 nan 8.360 nan 0.000 0.453 196 R N -0.161 120.420 120.500 0.136 0.000 2.096 196 R HA -0.085 4.253 4.340 -0.002 0.000 0.235 196 R C 2.548 178.914 176.300 0.110 0.000 1.127 196 R CA 1.346 57.513 56.100 0.112 0.000 0.968 196 R CB -0.103 30.230 30.300 0.054 0.000 0.861 196 R HN 0.146 nan 8.270 nan 0.000 0.440 197 R N 0.318 120.874 120.500 0.094 0.000 2.073 197 R HA -0.041 4.297 4.340 -0.002 0.000 0.229 197 R C 2.346 178.712 176.300 0.110 0.000 1.120 197 R CA 1.022 57.172 56.100 0.084 0.000 0.967 197 R CB -0.294 30.043 30.300 0.061 0.000 0.862 197 R HN 0.200 nan 8.270 nan 0.000 0.436 198 L N 0.338 121.645 121.223 0.140 0.000 2.131 198 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 198 L C 1.902 178.903 176.870 0.217 0.000 1.092 198 L CA 1.497 56.442 54.840 0.174 0.000 0.759 198 L CB -0.366 41.812 42.059 0.199 0.000 0.903 198 L HN 0.333 nan 8.230 nan 0.000 0.435 199 T N -3.300 111.403 114.554 0.250 0.000 3.215 199 T HA 0.503 4.851 4.350 -0.002 0.000 0.271 199 T C 0.480 175.305 174.700 0.208 0.000 1.012 199 T CA -0.182 62.087 62.100 0.282 0.000 0.899 199 T CB 0.104 69.268 68.868 0.494 0.000 1.089 199 T HN 0.138 nan 8.240 nan 0.000 0.552 200 A N 1.199 124.104 122.820 0.143 0.000 2.445 200 A HA 0.563 4.882 4.320 -0.002 0.000 0.242 200 A C 0.467 178.100 177.584 0.081 0.000 1.075 200 A CA -0.431 51.663 52.037 0.095 0.000 0.777 200 A CB 0.160 19.204 19.000 0.073 0.000 1.013 200 A HN 0.428 nan 8.150 nan 0.000 0.493 201 V N 5.076 125.028 119.914 0.063 0.000 2.479 201 V HA 0.192 4.311 4.120 -0.002 0.000 0.281 201 V C -1.339 174.779 176.094 0.039 0.000 1.031 201 V CA -0.788 61.543 62.300 0.050 0.000 1.038 201 V CB 0.224 32.071 31.823 0.039 0.000 0.981 201 V HN 0.922 nan 8.190 nan 0.000 0.478 202 P HA 0.665 nan 4.420 nan 0.000 0.271 202 P C -0.468 176.844 177.300 0.020 0.000 1.218 202 P CA 0.105 63.220 63.100 0.026 0.000 0.780 202 P CB 1.315 33.027 31.700 0.021 0.000 0.901 203 V N 0.000 119.924 119.914 0.017 0.000 2.409 203 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 203 V CA 0.000 nan 62.300 nan 0.000 1.235 203 V CB 0.000 nan 31.823 nan 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556