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 1jdi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAD YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 1.176 122.397 121.223 -0.004 0.000 2.685 2 L HA 0.392 4.732 4.340 -0.000 0.000 0.297 2 L C 0.472 177.346 176.870 0.007 0.000 1.367 2 L CA -0.374 54.467 54.840 0.001 0.000 0.703 2 L CB 0.864 42.923 42.059 -0.001 0.000 1.039 2 L HN 0.007 nan 8.230 nan 0.000 0.529 3 E N 0.326 120.530 120.200 0.007 0.000 2.113 3 E HA -0.309 4.041 4.350 -0.000 0.000 0.210 3 E C 1.494 178.104 176.600 0.016 0.000 1.040 3 E CA 2.267 58.673 56.400 0.010 0.000 0.847 3 E CB 0.055 29.760 29.700 0.009 0.000 0.755 3 E HN 0.533 nan 8.360 nan 0.000 0.459 4 D N -0.408 120.001 120.400 0.016 0.000 2.117 4 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 4 D C 1.899 178.215 176.300 0.027 0.000 0.987 4 D CA 0.763 54.776 54.000 0.021 0.000 0.829 4 D CB -0.134 40.677 40.800 0.019 0.000 0.961 4 D HN 0.109 nan 8.370 nan 0.000 0.460 5 L N 0.178 121.417 121.223 0.027 0.000 2.042 5 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 5 L C 2.230 179.126 176.870 0.043 0.000 1.076 5 L CA 1.404 56.265 54.840 0.036 0.000 0.749 5 L CB -0.243 41.835 42.059 0.031 0.000 0.893 5 L HN 0.103 nan 8.230 nan 0.000 0.432 6 K N -0.995 119.425 120.400 0.033 0.000 2.097 6 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 6 K C 2.209 178.836 176.600 0.043 0.000 1.049 6 K CA 0.794 57.102 56.287 0.035 0.000 0.933 6 K CB -0.126 32.387 32.500 0.021 0.000 0.717 6 K HN 0.129 nan 8.250 nan 0.000 0.442 7 R N 1.710 122.234 120.500 0.039 0.000 2.066 7 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 7 R C 2.061 178.392 176.300 0.052 0.000 1.131 7 R CA 1.554 57.679 56.100 0.042 0.000 0.955 7 R CB -0.341 29.979 30.300 0.034 0.000 0.851 7 R HN 0.365 nan 8.270 nan 0.000 0.432 8 Q N -0.412 119.420 119.800 0.053 0.000 2.061 8 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 8 Q C 2.116 178.164 176.000 0.079 0.000 0.984 8 Q CA 1.762 57.602 55.803 0.061 0.000 0.846 8 Q CB -0.148 28.625 28.738 0.058 0.000 0.902 8 Q HN 0.104 nan 8.270 nan 0.000 0.421 9 V N 1.522 121.490 119.914 0.089 0.000 2.407 9 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 9 V C 2.171 178.332 176.094 0.113 0.000 1.055 9 V CA 1.298 63.667 62.300 0.114 0.000 1.049 9 V CB -0.577 31.316 31.823 0.117 0.000 0.662 9 V HN 0.423 nan 8.190 nan 0.000 0.455 10 L N 0.049 121.327 121.223 0.092 0.000 2.005 10 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 10 L C 2.603 179.535 176.870 0.104 0.000 1.072 10 L CA 2.126 57.023 54.840 0.095 0.000 0.744 10 L CB -0.444 41.658 42.059 0.071 0.000 0.895 10 L HN 0.422 nan 8.230 nan 0.000 0.433 11 E N -0.055 120.197 120.200 0.087 0.000 2.077 11 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 11 E C 2.168 178.825 176.600 0.096 0.000 0.989 11 E CA 1.228 57.678 56.400 0.084 0.000 0.800 11 E CB -0.145 29.598 29.700 0.071 0.000 0.746 11 E HN 0.634 nan 8.360 nan 0.000 0.452 12 A N 1.888 124.770 122.820 0.102 0.000 1.883 12 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 12 A C 1.938 179.596 177.584 0.123 0.000 1.186 12 A CA 1.510 53.613 52.037 0.110 0.000 0.624 12 A CB -0.535 18.536 19.000 0.119 0.000 0.822 12 A HN 0.165 nan 8.150 nan 0.000 0.444 13 N N -0.307 118.487 118.700 0.156 0.000 2.120 13 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 13 N C 1.460 177.056 175.510 0.144 0.000 1.024 13 N CA 1.260 54.441 53.050 0.218 0.000 0.852 13 N CB -0.333 38.328 38.487 0.291 0.000 1.003 13 N HN 0.278 nan 8.380 nan 0.000 0.424 14 L N 1.291 122.591 121.223 0.128 0.000 2.201 14 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 14 L C 2.249 179.100 176.870 -0.032 0.000 1.105 14 L CA 0.825 55.696 54.840 0.052 0.000 0.775 14 L CB -1.137 40.972 42.059 0.084 0.000 0.913 14 L HN 0.070 nan 8.230 nan 0.000 0.440 15 A N -1.488 121.353 122.820 0.035 0.000 2.066 15 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 15 A C 2.130 179.769 177.584 0.092 0.000 1.157 15 A CA 0.806 52.907 52.037 0.108 0.000 0.670 15 A CB -0.395 18.710 19.000 0.175 0.000 0.804 15 A HN 0.273 nan 8.150 nan 0.000 0.453 16 L N 0.377 121.575 121.223 -0.042 0.000 1.970 16 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 16 L C -0.313 176.466 176.870 -0.152 0.000 1.071 16 L CA 2.563 57.350 54.840 -0.087 0.000 0.751 16 L CB -1.450 40.521 42.059 -0.147 0.000 0.889 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 P HA -0.157 nan 4.420 nan 0.000 0.221 17 P C 1.308 178.514 177.300 -0.158 0.000 1.150 17 P CA 1.324 64.262 63.100 -0.270 0.000 0.800 17 P CB 0.019 31.484 31.700 -0.391 0.000 0.787 18 K N -0.623 119.689 120.400 -0.148 0.000 2.148 18 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 18 K C 1.350 177.778 176.600 -0.287 0.000 1.050 18 K CA 1.189 57.357 56.287 -0.197 0.000 0.942 18 K CB -0.509 31.862 32.500 -0.215 0.000 0.724 18 K HN 0.376 nan 8.250 nan 0.000 0.446 19 H N 0.615 119.650 119.070 -0.060 0.000 2.537 19 H HA 0.188 4.744 4.556 -0.000 0.000 0.295 19 H C -0.470 174.836 175.328 -0.037 0.000 1.054 19 H CA -0.287 55.736 56.048 -0.043 0.000 1.156 19 H CB -0.045 29.699 29.762 -0.031 0.000 1.468 19 H HN 0.153 nan 8.280 nan 0.000 0.551 20 N N 0.829 119.533 118.700 0.007 0.000 2.716 20 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 20 N C 0.227 175.766 175.510 0.048 0.000 1.033 20 N CA 0.555 53.610 53.050 0.009 0.000 0.727 20 N CB -1.217 37.275 38.487 0.008 0.000 0.950 20 N HN 0.526 nan 8.380 nan 0.000 0.541 21 L N -1.227 120.024 121.223 0.048 0.000 2.607 21 L HA 0.279 4.619 4.340 -0.000 0.000 0.228 21 L C 0.894 177.812 176.870 0.079 0.000 1.123 21 L CA 0.145 55.025 54.840 0.066 0.000 0.890 21 L CB 0.498 42.589 42.059 0.053 0.000 1.103 21 L HN 0.125 nan 8.230 nan 0.000 0.468 22 V N -1.656 118.283 119.914 0.043 0.000 3.258 22 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 22 V C -1.185 174.879 176.094 -0.049 0.000 1.376 22 V CA -0.265 62.081 62.300 0.077 0.000 1.063 22 V CB 2.713 34.579 31.823 0.072 0.000 1.103 22 V HN 0.061 nan 8.190 nan 0.000 0.451 23 T N 2.785 117.220 114.554 -0.198 0.000 2.865 23 T HA 0.726 5.076 4.350 -0.000 0.000 0.294 23 T C -0.025 174.274 174.700 -0.669 0.000 1.119 23 T CA 0.082 61.923 62.100 -0.431 0.000 1.007 23 T CB 1.615 70.148 68.868 -0.557 0.000 1.225 23 T HN 0.978 nan 8.240 nan 0.000 0.515 24 L N -0.155 120.778 121.223 -0.483 0.000 6.032 24 L HA -0.319 4.021 4.340 -0.000 0.000 0.053 24 L C 1.760 178.513 176.870 -0.195 0.000 2.286 24 L CA 1.868 56.468 54.840 -0.400 0.000 1.682 24 L CB -1.671 40.007 42.059 -0.635 0.000 2.737 24 L HN 0.974 nan 8.230 nan 0.000 0.986 25 T N -3.839 110.588 114.554 -0.211 0.000 3.134 25 T HA 0.204 4.554 4.350 -0.000 0.000 0.260 25 T C 0.055 174.845 174.700 0.150 0.000 1.027 25 T CA -0.565 61.505 62.100 -0.049 0.000 0.913 25 T CB -0.144 68.675 68.868 -0.080 0.000 1.046 25 T HN 0.290 nan 8.240 nan 0.000 0.553 26 W N 2.108 123.443 121.300 0.058 0.000 2.079 26 W HA 0.523 5.183 4.660 -0.000 0.000 0.354 26 W C 1.222 177.771 176.519 0.050 0.000 1.302 26 W CA 0.493 57.807 57.345 -0.051 0.000 1.281 26 W CB -0.851 28.490 29.460 -0.199 0.000 1.165 26 W HN 0.709 nan 8.180 nan 0.000 0.603 27 G N 1.815 110.725 108.800 0.182 0.000 2.712 27 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 27 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 27 G C -1.022 174.028 174.900 0.250 0.000 1.321 27 G CA -0.504 44.683 45.100 0.145 0.000 0.813 27 G HN 1.337 nan 8.290 nan 0.000 0.599 28 N N -2.136 116.717 118.700 0.254 0.000 2.928 28 N HA 0.592 5.332 4.740 -0.000 0.000 0.247 28 N C -1.066 174.650 175.510 0.345 0.000 1.141 28 N CA -0.507 52.717 53.050 0.290 0.000 0.977 28 N CB 1.737 40.381 38.487 0.262 0.000 1.663 28 N HN 0.995 nan 8.380 nan 0.000 0.509 29 V N 0.012 120.110 119.914 0.306 0.000 2.864 29 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 29 V C -0.316 175.981 176.094 0.338 0.000 1.073 29 V CA -0.578 61.924 62.300 0.337 0.000 0.956 29 V CB 1.624 33.594 31.823 0.245 0.000 1.023 29 V HN 1.072 nan 8.190 nan 0.000 0.435 30 S N 1.564 117.524 115.700 0.434 0.000 2.579 30 S HA 0.963 5.433 4.470 -0.000 0.000 0.272 30 S C -0.860 174.030 174.600 0.483 0.000 1.141 30 S CA -0.249 58.231 58.200 0.467 0.000 0.843 30 S CB 2.195 65.799 63.200 0.672 0.000 1.122 30 S HN 1.741 nan 8.310 nan 0.000 0.468 31 A N 1.002 124.063 122.820 0.402 0.000 2.475 31 A HA 0.866 5.186 4.320 -0.000 0.000 0.301 31 A C -0.831 176.834 177.584 0.135 0.000 1.059 31 A CA -0.824 51.387 52.037 0.290 0.000 0.710 31 A CB 1.687 20.797 19.000 0.183 0.000 1.288 31 A HN 1.385 nan 8.150 nan 0.000 0.408 32 V N 0.870 120.742 119.914 -0.070 0.000 2.966 32 V HA 0.648 4.768 4.120 -0.000 0.000 0.317 32 V C -1.006 175.029 176.094 -0.099 0.000 1.070 32 V CA -0.408 61.723 62.300 -0.282 0.000 1.008 32 V CB 1.842 33.207 31.823 -0.763 0.000 1.070 32 V HN 0.922 nan 8.190 nan 0.000 0.457 33 D N 3.190 123.541 120.400 -0.083 0.000 2.363 33 D HA 0.293 4.933 4.640 -0.000 0.000 0.258 33 D C 0.891 177.169 176.300 -0.037 0.000 1.259 33 D CA -0.514 53.465 54.000 -0.035 0.000 0.921 33 D CB 0.953 41.746 40.800 -0.011 0.000 1.201 33 D HN 0.450 nan 8.370 nan 0.000 0.524 34 R N 1.583 122.060 120.500 -0.040 0.000 2.096 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 34 R C 1.569 177.864 176.300 -0.008 0.000 1.139 34 R CA 1.064 57.148 56.100 -0.026 0.000 0.952 34 R CB -0.210 30.082 30.300 -0.014 0.000 0.854 34 R HN 0.596 nan 8.270 nan 0.000 0.436 35 E N 0.261 120.458 120.200 -0.004 0.000 2.070 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 35 E C 1.945 178.546 176.600 0.002 0.000 1.004 35 E CA 0.964 57.364 56.400 0.001 0.000 0.805 35 E CB -0.004 29.697 29.700 0.002 0.000 0.744 35 E HN 0.195 nan 8.360 nan 0.000 0.451 36 R N -0.505 119.995 120.500 -0.000 0.000 2.313 36 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 36 R C 0.816 177.120 176.300 0.007 0.000 0.958 36 R CA 0.646 56.747 56.100 0.001 0.000 1.047 36 R CB 0.261 30.560 30.300 -0.002 0.000 0.955 36 R HN 0.253 nan 8.270 nan 0.000 0.481 37 G N 1.566 110.372 108.800 0.010 0.000 2.338 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 37 G C -0.258 174.671 174.900 0.049 0.000 1.040 37 G CA 0.600 45.715 45.100 0.026 0.000 1.004 37 G HN 0.248 nan 8.290 nan 0.000 0.509 38 V N -0.076 119.867 119.914 0.048 0.000 3.216 38 V HA 0.892 5.012 4.120 -0.000 0.000 0.302 38 V C -0.926 175.236 176.094 0.115 0.000 1.286 38 V CA -0.593 61.748 62.300 0.069 0.000 1.048 38 V CB 2.249 34.067 31.823 -0.008 0.000 1.081 38 V HN 1.199 nan 8.190 nan 0.000 0.442 39 F N 2.108 122.005 119.950 -0.088 0.000 2.601 39 F HA 0.909 5.436 4.527 -0.000 0.000 0.309 39 F C -1.169 174.624 175.800 -0.011 0.000 1.089 39 F CA -1.177 56.754 58.000 -0.116 0.000 0.940 39 F CB 1.463 40.324 39.000 -0.232 0.000 1.273 39 F HN 0.198 nan 8.300 nan 0.000 0.450 40 V N 4.194 124.156 119.914 0.080 0.000 2.435 40 V HA 0.605 4.725 4.120 -0.000 0.000 0.290 40 V C -0.308 175.863 176.094 0.128 0.000 1.030 40 V CA -0.649 61.657 62.300 0.011 0.000 0.881 40 V CB 1.406 33.252 31.823 0.038 0.000 0.983 40 V HN 0.911 nan 8.190 nan 0.000 0.445 41 I N 2.767 123.361 120.570 0.040 0.000 2.969 41 I HA 0.475 4.645 4.170 -0.000 0.000 0.307 41 I C 0.002 176.146 176.117 0.045 0.000 1.149 41 I CA -0.914 60.441 61.300 0.091 0.000 1.008 41 I CB 1.998 40.043 38.000 0.075 0.000 1.232 41 I HN 0.664 nan 8.210 nan 0.000 0.435 42 K N 6.366 126.808 120.400 0.070 0.000 2.518 42 K HA 0.202 4.522 4.320 -0.000 0.000 0.276 42 K C -2.442 174.169 176.600 0.019 0.000 0.974 42 K CA -0.775 55.547 56.287 0.059 0.000 0.986 42 K CB 0.462 33.019 32.500 0.096 0.000 0.901 42 K HN 0.293 nan 8.250 nan 0.000 0.497 43 P HA 0.056 nan 4.420 nan 0.000 0.282 43 P C -1.102 176.189 177.300 -0.016 0.000 1.259 43 P CA -0.566 62.527 63.100 -0.012 0.000 0.826 43 P CB 1.552 33.240 31.700 -0.020 0.000 1.064 44 S N 0.058 115.756 115.700 -0.004 0.000 2.525 44 S HA 0.521 4.991 4.470 -0.000 0.000 0.278 44 S C 0.963 175.556 174.600 -0.011 0.000 1.234 44 S CA 0.576 58.779 58.200 0.005 0.000 1.058 44 S CB -0.915 62.303 63.200 0.030 0.000 0.983 44 S HN 0.877 nan 8.310 nan 0.000 0.495 45 G N 2.449 111.237 108.800 -0.020 0.000 2.182 45 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 45 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 45 G C -0.323 174.546 174.900 -0.051 0.000 1.042 45 G CA 0.104 45.188 45.100 -0.026 0.000 0.775 45 G HN 1.091 nan 8.290 nan 0.000 0.501 46 V N 0.440 120.298 119.914 -0.093 0.000 2.525 46 V HA 0.408 4.528 4.120 -0.000 0.000 0.299 46 V C -0.252 175.729 176.094 -0.188 0.000 1.034 46 V CA -1.400 60.836 62.300 -0.107 0.000 0.863 46 V CB 1.873 33.644 31.823 -0.087 0.000 0.999 46 V HN 0.240 nan 8.190 nan 0.000 0.423 47 D N 2.220 122.537 120.400 -0.138 0.000 2.399 47 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 47 D C 0.680 176.896 176.300 -0.140 0.000 1.133 47 D CA 0.192 54.101 54.000 -0.151 0.000 0.890 47 D CB 0.952 41.720 40.800 -0.053 0.000 1.201 47 D HN 0.533 nan 8.370 nan 0.000 0.432 48 Y N 0.638 120.932 120.300 -0.010 0.000 2.256 48 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 48 Y C 2.532 178.431 175.900 -0.002 0.000 1.155 48 Y CA 1.340 59.439 58.100 -0.002 0.000 1.203 48 Y CB -0.412 38.044 38.460 -0.007 0.000 0.980 48 Y HN 0.333 nan 8.280 nan 0.000 0.530 49 S N -1.219 114.561 115.700 0.132 0.000 2.607 49 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 49 S C 1.346 175.971 174.600 0.042 0.000 0.969 49 S CA 0.733 58.977 58.200 0.073 0.000 0.927 49 S CB -0.255 62.973 63.200 0.047 0.000 0.772 49 S HN 0.307 nan 8.310 nan 0.000 0.533 50 I N -0.131 120.456 120.570 0.029 0.000 4.456 50 I HA 0.358 4.528 4.170 -0.000 0.000 0.329 50 I C 0.788 176.913 176.117 0.013 0.000 1.313 50 I CA -0.098 61.210 61.300 0.013 0.000 1.205 50 I CB -0.780 37.219 38.000 -0.003 0.000 1.179 50 I HN 0.359 nan 8.210 nan 0.000 0.419 51 M N 2.633 122.244 119.600 0.018 0.000 2.261 51 M HA -0.016 4.464 4.480 -0.000 0.000 0.350 51 M C 0.391 176.712 176.300 0.034 0.000 1.343 51 M CA 0.924 56.236 55.300 0.021 0.000 1.003 51 M CB 0.229 32.852 32.600 0.039 0.000 1.848 51 M HN 0.343 nan 8.290 nan 0.000 0.456 52 T N 1.395 115.963 114.554 0.024 0.000 2.916 52 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 52 T C 0.736 175.451 174.700 0.026 0.000 1.064 52 T CA -0.522 61.594 62.100 0.026 0.000 1.011 52 T CB 1.618 70.496 68.868 0.017 0.000 1.152 52 T HN 0.657 nan 8.240 nan 0.000 0.510 53 A N 0.638 123.474 122.820 0.027 0.000 2.032 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 53 A C 1.825 179.419 177.584 0.017 0.000 1.165 53 A CA 1.786 53.839 52.037 0.026 0.000 0.645 53 A CB -1.017 17.998 19.000 0.025 0.000 0.807 53 A HN 0.879 nan 8.150 nan 0.000 0.453 54 D N 0.097 120.504 120.400 0.011 0.000 2.219 54 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 54 D C 0.966 177.266 176.300 0.000 0.000 0.970 54 D CA 0.974 54.977 54.000 0.004 0.000 0.851 54 D CB -0.295 40.506 40.800 0.003 0.000 0.943 54 D HN 0.390 nan 8.370 nan 0.000 0.488 55 D N -0.072 120.330 120.400 0.003 0.000 2.269 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 55 D C 0.903 177.201 176.300 -0.003 0.000 0.963 55 D CA 0.307 54.305 54.000 -0.003 0.000 0.864 55 D CB 0.058 40.856 40.800 -0.003 0.000 0.936 55 D HN 0.147 nan 8.370 nan 0.000 0.505 56 M N 0.686 120.289 119.600 0.004 0.000 2.252 56 M HA 0.068 4.548 4.480 -0.000 0.000 0.333 56 M C 0.212 176.500 176.300 -0.019 0.000 1.111 56 M CA -0.186 55.116 55.300 0.004 0.000 1.140 56 M CB 0.588 33.199 32.600 0.018 0.000 1.538 56 M HN -0.339 nan 8.290 nan 0.000 0.448 57 V N 2.925 122.816 119.914 -0.038 0.000 2.555 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 57 V C -0.190 175.826 176.094 -0.129 0.000 1.038 57 V CA -0.950 61.306 62.300 -0.073 0.000 0.887 57 V CB 2.098 33.875 31.823 -0.076 0.000 0.991 57 V HN 0.621 nan 8.190 nan 0.000 0.434 58 V N 5.136 124.968 119.914 -0.137 0.000 2.394 58 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 58 V C -0.150 175.788 176.094 -0.260 0.000 1.031 58 V CA -0.355 61.834 62.300 -0.186 0.000 0.881 58 V CB 1.565 33.323 31.823 -0.109 0.000 0.982 58 V HN 0.622 nan 8.190 nan 0.000 0.451 59 V N 3.338 122.969 119.914 -0.473 0.000 2.735 59 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 59 V C 0.216 176.119 176.094 -0.318 0.000 1.061 59 V CA -0.603 61.410 62.300 -0.479 0.000 0.913 59 V CB 2.274 33.628 31.823 -0.782 0.000 1.005 59 V HN 0.860 nan 8.190 nan 0.000 0.428 60 S N 3.063 118.714 115.700 -0.082 0.000 2.510 60 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 60 S C 1.127 175.859 174.600 0.220 0.000 1.284 60 S CA -0.387 57.843 58.200 0.050 0.000 1.059 60 S CB 0.174 63.395 63.200 0.035 0.000 0.901 60 S HN 0.525 nan 8.310 nan 0.000 0.491 61 I N 3.985 124.719 120.570 0.274 0.000 2.315 61 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 61 I C 2.556 178.799 176.117 0.210 0.000 1.117 61 I CA 1.268 62.758 61.300 0.316 0.000 1.404 61 I CB -0.225 37.887 38.000 0.186 0.000 1.071 61 I HN 0.759 nan 8.210 nan 0.000 0.419 62 E N 0.502 120.782 120.200 0.133 0.000 2.072 62 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 62 E C 2.006 178.646 176.600 0.068 0.000 0.982 62 E CA 1.874 58.327 56.400 0.088 0.000 0.803 62 E CB 0.171 29.903 29.700 0.053 0.000 0.755 62 E HN 0.520 nan 8.360 nan 0.000 0.453 63 T N -4.184 110.408 114.554 0.062 0.000 3.001 63 T HA 0.268 4.618 4.350 -0.000 0.000 0.251 63 T C 1.410 176.132 174.700 0.037 0.000 1.040 63 T CA 0.560 62.675 62.100 0.025 0.000 0.985 63 T CB 0.772 69.645 68.868 0.008 0.000 1.011 63 T HN 0.288 nan 8.240 nan 0.000 0.509 64 G N 1.027 109.893 108.800 0.109 0.000 2.166 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 64 G C -0.151 174.785 174.900 0.060 0.000 0.986 64 G CA 0.400 45.585 45.100 0.142 0.000 0.683 64 G HN 0.731 nan 8.290 nan 0.000 0.527 65 E N -0.443 119.770 120.200 0.023 0.000 2.301 65 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 65 E C 0.578 177.156 176.600 -0.036 0.000 1.030 65 E CA -0.351 56.045 56.400 -0.006 0.000 0.852 65 E CB 1.574 31.269 29.700 -0.009 0.000 1.060 65 E HN 0.670 nan 8.360 nan 0.000 0.401 66 V N 5.746 125.634 119.914 -0.044 0.000 2.446 66 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 66 V C 0.505 176.564 176.094 -0.058 0.000 1.030 66 V CA 0.170 62.428 62.300 -0.069 0.000 1.033 66 V CB 0.767 32.556 31.823 -0.056 0.000 0.993 66 V HN 0.681 nan 8.190 nan 0.000 0.477 67 V N 5.526 125.396 119.914 -0.073 0.000 2.725 67 V HA 0.228 4.348 4.120 -0.000 0.000 0.247 67 V C 0.868 176.934 176.094 -0.047 0.000 1.058 67 V CA 1.447 63.715 62.300 -0.054 0.000 1.080 67 V CB -0.416 31.373 31.823 -0.058 0.000 0.713 67 V HN 1.009 nan 8.190 nan 0.000 0.465 68 E N -1.309 118.857 120.200 -0.056 0.000 2.378 68 E HA 0.509 4.859 4.350 -0.000 0.000 0.283 68 E C -0.723 175.850 176.600 -0.046 0.000 0.979 68 E CA 0.144 56.519 56.400 -0.043 0.000 0.795 68 E CB 1.973 31.650 29.700 -0.038 0.000 1.221 68 E HN 0.282 nan 8.360 nan 0.000 0.428 69 G N 1.057 109.837 108.800 -0.033 0.000 2.435 69 G HA2 0.335 4.295 3.960 -0.000 0.000 0.603 69 G HA3 0.335 4.295 3.960 -0.000 0.000 0.603 69 G C -0.074 174.812 174.900 -0.023 0.000 1.496 69 G CA -0.105 44.977 45.100 -0.030 0.000 0.896 69 G HN 0.692 nan 8.290 nan 0.000 0.657 70 A N 0.955 123.765 122.820 -0.017 0.000 2.081 70 A HA 0.495 4.815 4.320 -0.000 0.000 0.214 70 A C 1.286 178.862 177.584 -0.013 0.000 1.158 70 A CA 1.463 53.492 52.037 -0.013 0.000 0.724 70 A CB 0.040 19.034 19.000 -0.010 0.000 0.826 70 A HN 0.597 nan 8.150 nan 0.000 0.463 71 K N 0.310 120.701 120.400 -0.015 0.000 2.106 71 K HA 0.387 4.707 4.320 -0.000 0.000 0.246 71 K C -0.301 176.291 176.600 -0.014 0.000 0.987 71 K CA -0.659 55.620 56.287 -0.013 0.000 0.904 71 K CB 0.741 33.232 32.500 -0.014 0.000 1.071 71 K HN -0.061 nan 8.250 nan 0.000 0.453 72 K N 2.877 123.273 120.400 -0.008 0.000 2.298 72 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 72 K C -2.303 174.295 176.600 -0.002 0.000 1.032 72 K CA -1.681 54.605 56.287 -0.002 0.000 0.958 72 K CB 0.779 33.284 32.500 0.009 0.000 0.978 72 K HN 0.479 nan 8.250 nan 0.000 0.472 73 P HA -0.020 nan 4.420 nan 0.000 0.274 73 P C -0.068 177.247 177.300 0.024 0.000 1.246 73 P CA -0.337 62.760 63.100 -0.005 0.000 0.795 73 P CB 0.646 32.332 31.700 -0.023 0.000 1.006 74 S N 0.637 116.354 115.700 0.028 0.000 2.558 74 S HA -0.031 4.439 4.470 -0.000 0.000 0.291 74 S C 1.600 176.257 174.600 0.094 0.000 1.306 74 S CA 0.273 58.509 58.200 0.060 0.000 1.056 74 S CB -0.402 62.832 63.200 0.057 0.000 0.836 74 S HN 0.498 nan 8.310 nan 0.000 0.504 75 S N 2.448 118.220 115.700 0.120 0.000 2.500 75 S HA -0.060 4.410 4.470 -0.000 0.000 0.239 75 S C 0.733 175.439 174.600 0.177 0.000 0.989 75 S CA 0.841 59.125 58.200 0.141 0.000 0.951 75 S CB -0.201 63.088 63.200 0.148 0.000 0.759 75 S HN 0.782 nan 8.310 nan 0.000 0.523 76 D N 1.268 121.791 120.400 0.205 0.000 2.339 76 D HA 0.127 4.767 4.640 -0.000 0.000 0.217 76 D C 1.366 177.843 176.300 0.295 0.000 1.050 76 D CA 0.354 54.519 54.000 0.275 0.000 0.856 76 D CB -0.210 40.831 40.800 0.402 0.000 0.922 76 D HN 0.362 nan 8.370 nan 0.000 0.518 77 T N 1.387 116.060 114.554 0.198 0.000 2.653 77 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 77 T C -0.773 174.142 174.700 0.359 0.000 1.035 77 T CA 1.225 63.483 62.100 0.262 0.000 1.154 77 T CB -0.978 68.026 68.868 0.228 0.000 0.862 77 T HN 0.233 nan 8.240 nan 0.000 0.441 78 P HA -0.045 nan 4.420 nan 0.000 0.216 78 P C 1.604 179.009 177.300 0.176 0.000 1.150 78 P CA 1.193 64.510 63.100 0.362 0.000 0.837 78 P CB -0.255 31.667 31.700 0.370 0.000 0.786 79 T N -1.885 112.711 114.554 0.070 0.000 2.708 79 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 79 T C 1.604 176.149 174.700 -0.259 0.000 1.037 79 T CA 1.232 63.212 62.100 -0.200 0.000 1.146 79 T CB -1.069 67.663 68.868 -0.226 0.000 0.865 79 T HN 0.318 nan 8.240 nan 0.000 0.435 80 H N 0.773 119.741 119.070 -0.169 0.000 2.290 80 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 80 H C 2.760 177.771 175.328 -0.529 0.000 1.087 80 H CA 1.603 57.461 56.048 -0.317 0.000 1.291 80 H CB -0.076 29.651 29.762 -0.058 0.000 1.369 80 H HN 0.208 nan 8.280 nan 0.000 0.492 81 R N 0.929 121.324 120.500 -0.175 0.000 2.094 81 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 81 R C 2.455 178.630 176.300 -0.209 0.000 1.137 81 R CA 1.251 57.255 56.100 -0.160 0.000 0.943 81 R CB -0.359 30.124 30.300 0.304 0.000 0.850 81 R HN 0.217 nan 8.270 nan 0.000 0.433 82 L N 1.391 122.356 121.223 -0.430 0.000 2.012 82 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 82 L C 2.113 178.555 176.870 -0.714 0.000 1.073 82 L CA 1.755 56.089 54.840 -0.843 0.000 0.748 82 L CB -0.919 40.287 42.059 -1.422 0.000 0.891 82 L HN 0.380 nan 8.230 nan 0.000 0.431 83 L N -1.393 119.382 121.223 -0.748 0.000 2.046 83 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 83 L C 2.645 179.100 176.870 -0.692 0.000 1.077 83 L CA 1.330 55.646 54.840 -0.874 0.000 0.747 83 L CB -0.822 40.725 42.059 -0.855 0.000 0.896 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 Y N 0.420 120.449 120.300 -0.452 0.000 2.207 84 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 84 Y C 2.791 178.527 175.900 -0.273 0.000 1.156 84 Y CA 1.175 59.078 58.100 -0.328 0.000 1.182 84 Y CB -0.570 37.688 38.460 -0.335 0.000 0.979 84 Y HN 0.265 nan 8.280 nan 0.000 0.521 85 Q N -0.988 118.725 119.800 -0.146 0.000 2.083 85 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 85 Q C 2.542 178.407 176.000 -0.224 0.000 0.969 85 Q CA 1.249 56.975 55.803 -0.128 0.000 0.838 85 Q CB -0.312 28.378 28.738 -0.079 0.000 0.900 85 Q HN 0.482 nan 8.270 nan 0.000 0.436 86 A N 0.417 122.964 122.820 -0.455 0.000 1.970 86 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 86 A C 0.308 177.597 177.584 -0.491 0.000 1.170 86 A CA 0.708 52.384 52.037 -0.601 0.000 0.645 86 A CB 0.114 18.494 19.000 -1.032 0.000 0.816 86 A HN 0.208 nan 8.150 nan 0.000 0.447 87 F N -0.757 119.002 119.950 -0.319 0.000 2.359 87 F HA 0.411 4.938 4.527 -0.000 0.000 0.369 87 F C -2.070 173.617 175.800 -0.190 0.000 1.084 87 F CA -3.009 54.805 58.000 -0.311 0.000 1.096 87 F CB 1.049 39.715 39.000 -0.556 0.000 1.335 87 F HN -0.006 nan 8.300 nan 0.000 0.457 88 P HA -0.180 nan 4.420 nan 0.000 0.216 88 P C 1.757 179.090 177.300 0.055 0.000 1.150 88 P CA 1.738 64.864 63.100 0.045 0.000 0.837 88 P CB 0.239 31.960 31.700 0.036 0.000 0.786 89 S N -0.123 115.609 115.700 0.053 0.000 2.402 89 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 89 S C 1.125 175.771 174.600 0.076 0.000 1.021 89 S CA 0.120 58.353 58.200 0.056 0.000 0.974 89 S CB -1.568 61.662 63.200 0.050 0.000 0.800 89 S HN 0.260 nan 8.310 nan 0.000 0.484 90 I N -0.528 120.080 120.570 0.063 0.000 2.692 90 I HA 0.613 4.783 4.170 -0.000 0.000 0.284 90 I C 1.019 177.262 176.117 0.210 0.000 1.159 90 I CA 0.015 61.382 61.300 0.112 0.000 1.423 90 I CB 0.830 38.800 38.000 -0.050 0.000 1.380 90 I HN 0.120 nan 8.210 nan 0.000 0.580 91 G N 3.917 112.860 108.800 0.239 0.000 3.104 91 G HA2 0.543 4.503 3.960 -0.000 0.000 0.237 91 G HA3 0.543 4.503 3.960 -0.000 0.000 0.237 91 G C 0.268 175.363 174.900 0.326 0.000 1.035 91 G CA 0.230 45.471 45.100 0.234 0.000 0.844 91 G HN 1.048 nan 8.290 nan 0.000 0.531 92 G N -0.104 108.911 108.800 0.360 0.000 2.733 92 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 92 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 92 G C -1.697 173.386 174.900 0.305 0.000 1.422 92 G CA -0.600 44.712 45.100 0.353 0.000 0.942 92 G HN 0.118 nan 8.290 nan 0.000 0.510 93 I N 0.826 121.569 120.570 0.287 0.000 2.582 93 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 93 I C -0.734 175.536 176.117 0.254 0.000 1.066 93 I CA -1.158 60.255 61.300 0.188 0.000 1.053 93 I CB 2.596 40.507 38.000 -0.148 0.000 1.241 93 I HN 0.176 nan 8.210 nan 0.000 0.421 94 V N 4.413 124.463 119.914 0.226 0.000 2.588 94 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 94 V C -1.127 175.062 176.094 0.159 0.000 1.042 94 V CA -0.632 61.794 62.300 0.211 0.000 0.877 94 V CB 1.940 33.850 31.823 0.146 0.000 0.996 94 V HN 0.674 nan 8.190 nan 0.000 0.425 95 H N 2.899 121.981 119.070 0.020 0.000 2.609 95 H HA 0.818 5.374 4.556 -0.000 0.000 0.344 95 H C -0.293 174.993 175.328 -0.070 0.000 1.040 95 H CA 0.144 56.034 56.048 -0.264 0.000 1.216 95 H CB 1.887 31.388 29.762 -0.434 0.000 1.529 95 H HN 0.854 nan 8.280 nan 0.000 0.519 96 T N 0.939 115.159 114.554 -0.557 0.000 2.787 96 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 96 T C -0.482 174.131 174.700 -0.145 0.000 1.221 96 T CA -0.897 61.033 62.100 -0.283 0.000 1.006 96 T CB 1.330 70.165 68.868 -0.055 0.000 1.328 96 T HN 0.806 nan 8.240 nan 0.000 0.509 97 H N 0.934 119.900 119.070 -0.174 0.000 2.528 97 H HA 0.354 4.910 4.556 -0.000 0.000 0.256 97 H C 0.384 175.726 175.328 0.023 0.000 1.204 97 H CA -0.701 55.288 56.048 -0.098 0.000 0.955 97 H CB 0.279 29.945 29.762 -0.159 0.000 1.817 97 H HN 0.771 nan 8.280 nan 0.000 0.579 98 S N 0.458 116.227 115.700 0.115 0.000 2.544 98 S HA -0.029 4.441 4.470 -0.000 0.000 0.290 98 S C 1.383 176.038 174.600 0.092 0.000 1.276 98 S CA -0.464 57.806 58.200 0.116 0.000 1.075 98 S CB 1.398 64.653 63.200 0.092 0.000 0.849 98 S HN 0.505 nan 8.310 nan 0.000 0.494 99 R N 2.251 122.791 120.500 0.068 0.000 2.224 99 R HA -0.269 4.071 4.340 -0.000 0.000 0.251 99 R C 1.811 177.992 176.300 -0.198 0.000 1.123 99 R CA 2.848 58.893 56.100 -0.092 0.000 0.944 99 R CB -0.780 29.393 30.300 -0.212 0.000 0.910 99 R HN 0.881 nan 8.270 nan 0.000 0.440 100 H N -1.327 117.847 119.070 0.174 0.000 2.436 100 H HA 0.157 4.713 4.556 -0.000 0.000 0.294 100 H C 1.863 177.343 175.328 0.252 0.000 1.048 100 H CA 0.995 57.169 56.048 0.211 0.000 1.353 100 H CB -0.069 29.876 29.762 0.306 0.000 1.414 100 H HN 0.358 nan 8.280 nan 0.000 0.536 101 A N 0.198 123.161 122.820 0.238 0.000 1.930 101 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 101 A C 2.248 179.910 177.584 0.131 0.000 1.175 101 A CA 1.901 54.029 52.037 0.151 0.000 0.627 101 A CB -0.839 18.177 19.000 0.026 0.000 0.815 101 A HN 0.388 nan 8.150 nan 0.000 0.443 102 T N 0.208 114.799 114.554 0.062 0.000 2.867 102 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 102 T C 1.738 176.439 174.700 0.002 0.000 1.057 102 T CA 1.277 63.377 62.100 -0.000 0.000 1.136 102 T CB -0.361 68.484 68.868 -0.038 0.000 0.874 102 T HN 0.417 nan 8.240 nan 0.000 0.466 103 I N -0.588 119.987 120.570 0.007 0.000 2.226 103 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 103 I C 2.141 178.197 176.117 -0.102 0.000 1.100 103 I CA 1.422 62.674 61.300 -0.079 0.000 1.374 103 I CB -0.207 37.715 38.000 -0.130 0.000 1.057 103 I HN 0.340 nan 8.210 nan 0.000 0.413 104 W N 0.475 121.722 121.300 -0.089 0.000 2.381 104 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 104 W C 2.742 179.184 176.519 -0.128 0.000 1.205 104 W CA 1.405 58.687 57.345 -0.104 0.000 1.285 104 W CB -0.633 28.769 29.460 -0.096 0.000 1.133 104 W HN 0.066 nan 8.180 nan 0.000 0.521 105 A N -0.030 122.853 122.820 0.105 0.000 1.902 105 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 105 A C 1.863 179.366 177.584 -0.136 0.000 1.181 105 A CA 1.903 53.934 52.037 -0.010 0.000 0.623 105 A CB -0.868 18.136 19.000 0.007 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.443 106 Q N -0.934 118.802 119.800 -0.107 0.000 2.167 106 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 106 Q C 2.154 178.039 176.000 -0.190 0.000 0.970 106 Q CA 1.135 56.858 55.803 -0.133 0.000 0.855 106 Q CB -0.301 28.386 28.738 -0.085 0.000 0.911 106 Q HN 0.681 nan 8.270 nan 0.000 0.438 107 A N 0.245 122.956 122.820 -0.181 0.000 2.206 107 A HA 0.197 4.517 4.320 -0.000 0.000 0.211 107 A C 1.452 178.922 177.584 -0.189 0.000 1.158 107 A CA 0.706 52.636 52.037 -0.179 0.000 0.761 107 A CB -0.531 18.333 19.000 -0.227 0.000 0.801 107 A HN 0.437 nan 8.150 nan 0.000 0.473 108 G N -0.791 107.812 108.800 -0.328 0.000 2.305 108 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 108 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 108 G C -0.095 174.782 174.900 -0.038 0.000 1.036 108 G CA 0.684 45.550 45.100 -0.390 0.000 0.887 108 G HN 0.672 nan 8.290 nan 0.000 0.505 109 Q N -0.581 119.248 119.800 0.049 0.000 2.387 109 Q HA 0.626 4.966 4.340 -0.000 0.000 0.273 109 Q C -0.174 175.966 176.000 0.233 0.000 1.089 109 Q CA -0.656 55.246 55.803 0.165 0.000 0.824 109 Q CB 1.838 30.700 28.738 0.207 0.000 1.367 109 Q HN 0.241 nan 8.270 nan 0.000 0.443 110 S N 1.291 117.068 115.700 0.129 0.000 2.586 110 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 110 S C -0.024 174.475 174.600 -0.168 0.000 1.281 110 S CA -0.541 57.647 58.200 -0.021 0.000 1.035 110 S CB 0.392 63.558 63.200 -0.057 0.000 0.962 110 S HN 0.379 nan 8.310 nan 0.000 0.512 111 I N 5.074 125.363 120.570 -0.469 0.000 2.308 111 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 111 I C -1.954 173.937 176.117 -0.376 0.000 1.078 111 I CA -2.020 58.770 61.300 -0.851 0.000 1.292 111 I CB 0.535 37.926 38.000 -1.016 0.000 1.423 111 I HN 0.308 nan 8.210 nan 0.000 0.493 112 P HA 0.135 nan 4.420 nan 0.000 0.274 112 P C -0.640 176.514 177.300 -0.243 0.000 1.231 112 P CA -0.468 62.525 63.100 -0.177 0.000 0.790 112 P CB 1.146 32.782 31.700 -0.107 0.000 0.951 113 A N 2.166 124.732 122.820 -0.424 0.000 2.350 113 A HA 0.402 4.721 4.320 -0.000 0.000 0.293 113 A C 1.078 178.448 177.584 -0.358 0.000 1.231 113 A CA 0.068 51.613 52.037 -0.820 0.000 0.883 113 A CB -0.723 17.787 19.000 -0.817 0.000 1.133 113 A HN 0.618 nan 8.150 nan 0.000 0.533 114 T N -0.433 113.980 114.554 -0.234 0.000 3.111 114 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 114 T C 0.480 175.146 174.700 -0.057 0.000 0.983 114 T CA 0.333 62.372 62.100 -0.102 0.000 0.900 114 T CB 0.129 68.970 68.868 -0.045 0.000 1.132 114 T HN 1.328 nan 8.240 nan 0.000 0.531 115 G N 0.457 109.221 108.800 -0.060 0.000 2.718 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.295 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.295 115 G C 0.577 175.455 174.900 -0.035 0.000 1.421 115 G CA -0.034 45.053 45.100 -0.021 0.000 0.902 115 G HN 0.101 nan 8.290 nan 0.000 0.501 116 T N -1.982 112.497 114.554 -0.125 0.000 2.881 116 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 116 T C 2.169 176.808 174.700 -0.103 0.000 1.068 116 T CA 2.324 64.224 62.100 -0.334 0.000 1.131 116 T CB -0.422 67.992 68.868 -0.757 0.000 0.871 116 T HN 0.361 nan 8.240 nan 0.000 0.479 117 T N 1.033 115.603 114.554 0.027 0.000 2.684 117 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 117 T C 1.615 176.481 174.700 0.275 0.000 1.036 117 T CA 1.889 64.069 62.100 0.133 0.000 1.148 117 T CB -0.606 68.322 68.868 0.100 0.000 0.863 117 T HN 0.804 nan 8.240 nan 0.000 0.436 118 H N 0.659 119.817 119.070 0.147 0.000 2.326 118 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 118 H C 2.379 177.896 175.328 0.316 0.000 1.081 118 H CA 1.076 57.275 56.048 0.251 0.000 1.334 118 H CB -0.221 29.613 29.762 0.119 0.000 1.385 118 H HN 0.331 nan 8.280 nan 0.000 0.504 119 A N 0.571 123.634 122.820 0.405 0.000 2.024 119 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 119 A C 1.847 179.688 177.584 0.428 0.000 1.164 119 A CA 1.907 54.168 52.037 0.373 0.000 0.643 119 A CB -0.360 18.766 19.000 0.210 0.000 0.806 119 A HN 0.551 nan 8.150 nan 0.000 0.451 120 D N -2.369 118.237 120.400 0.344 0.000 2.312 120 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 120 D C 0.810 177.109 176.300 -0.001 0.000 0.964 120 D CA 1.112 55.225 54.000 0.189 0.000 0.877 120 D CB -0.043 40.851 40.800 0.155 0.000 0.924 120 D HN 0.672 nan 8.370 nan 0.000 0.515 121 Y N -2.036 118.341 120.300 0.128 0.000 2.494 121 Y HA 0.254 4.804 4.550 -0.000 0.000 0.271 121 Y C -0.057 175.522 175.900 -0.535 0.000 1.113 121 Y CA -0.296 57.664 58.100 -0.234 0.000 1.240 121 Y CB 0.672 38.780 38.460 -0.586 0.000 1.268 121 Y HN -0.253 nan 8.280 nan 0.000 0.510 122 F N -0.782 119.372 119.950 0.341 0.000 2.507 122 F HA 0.301 4.828 4.527 -0.000 0.000 0.328 122 F C -0.704 175.167 175.800 0.118 0.000 1.136 122 F CA -1.594 56.481 58.000 0.125 0.000 0.930 122 F CB 0.788 39.746 39.000 -0.069 0.000 1.166 122 F HN -0.199 nan 8.300 nan 0.000 0.436 123 Y N 3.483 123.559 120.300 -0.373 0.000 2.570 123 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 123 Y C 0.513 176.290 175.900 -0.205 0.000 1.284 123 Y CA 0.032 57.794 58.100 -0.562 0.000 1.761 123 Y CB -0.350 37.380 38.460 -1.216 0.000 1.724 123 Y HN 0.794 nan 8.280 nan 0.000 0.455 124 G N 1.517 110.298 108.800 -0.033 0.000 2.396 124 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.254 124 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.254 124 G C -0.635 174.259 174.900 -0.011 0.000 1.248 124 G CA -0.690 44.320 45.100 -0.150 0.000 1.033 124 G HN 0.343 nan 8.290 nan 0.000 0.502 125 T N 0.974 115.461 114.554 -0.112 0.000 2.902 125 T HA 0.372 4.722 4.350 -0.000 0.000 0.301 125 T C 0.999 175.626 174.700 -0.122 0.000 1.012 125 T CA 0.488 62.526 62.100 -0.103 0.000 1.151 125 T CB 0.127 68.911 68.868 -0.140 0.000 0.946 125 T HN 0.522 nan 8.240 nan 0.000 0.542 126 I N 7.528 127.994 120.570 -0.174 0.000 2.363 126 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 126 I C -1.589 174.383 176.117 -0.243 0.000 1.075 126 I CA -2.216 58.901 61.300 -0.305 0.000 1.333 126 I CB 0.715 38.369 38.000 -0.576 0.000 1.415 126 I HN 0.363 nan 8.210 nan 0.000 0.502 127 P HA -0.006 nan 4.420 nan 0.000 0.271 127 P C -0.775 176.488 177.300 -0.062 0.000 1.218 127 P CA -0.327 62.679 63.100 -0.156 0.000 0.780 127 P CB 1.436 32.982 31.700 -0.256 0.000 0.901 128 C N 3.902 123.191 119.300 -0.017 0.000 2.379 128 C HA 0.538 4.998 4.460 -0.000 0.000 0.323 128 C C 0.974 176.015 174.990 0.085 0.000 1.262 128 C CA 0.028 59.073 59.018 0.046 0.000 1.581 128 C CB 0.245 28.017 27.740 0.054 0.000 2.221 128 C HN 0.797 nan 8.230 nan 0.000 0.497 129 T N 3.591 118.222 114.554 0.127 0.000 2.766 129 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 129 T C 0.389 175.184 174.700 0.159 0.000 1.024 129 T CA -0.377 61.801 62.100 0.131 0.000 1.018 129 T CB 0.362 69.308 68.868 0.131 0.000 1.002 129 T HN 0.950 nan 8.240 nan 0.000 0.532 130 R N 0.620 121.176 120.500 0.094 0.000 2.652 130 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 130 R C -0.018 176.259 176.300 -0.038 0.000 1.129 130 R CA -1.036 55.086 56.100 0.037 0.000 1.200 130 R CB 0.343 30.647 30.300 0.006 0.000 1.146 130 R HN 0.549 nan 8.270 nan 0.000 0.581 131 K N 0.564 120.821 120.400 -0.238 0.000 2.319 131 K HA 0.070 4.390 4.320 -0.000 0.000 0.265 131 K C 0.058 176.609 176.600 -0.082 0.000 1.000 131 K CA 0.085 56.194 56.287 -0.297 0.000 0.943 131 K CB 0.537 32.807 32.500 -0.384 0.000 0.950 131 K HN 0.381 nan 8.250 nan 0.000 0.485 132 M N 1.300 120.892 119.600 -0.013 0.000 2.288 132 M HA 0.066 4.546 4.480 -0.000 0.000 0.334 132 M C 0.632 176.940 176.300 0.014 0.000 1.150 132 M CA -0.318 55.002 55.300 0.035 0.000 1.118 132 M CB 1.321 33.989 32.600 0.112 0.000 1.501 132 M HN 0.707 nan 8.290 nan 0.000 0.462 133 T N -2.512 112.055 114.554 0.021 0.000 2.828 133 T HA 0.134 4.484 4.350 -0.000 0.000 0.290 133 T C 0.619 175.329 174.700 0.016 0.000 1.019 133 T CA -0.852 61.254 62.100 0.010 0.000 1.031 133 T CB 0.710 69.586 68.868 0.013 0.000 1.001 133 T HN 0.582 nan 8.240 nan 0.000 0.531 134 D N 1.020 121.423 120.400 0.004 0.000 2.144 134 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 134 D C 2.342 178.648 176.300 0.010 0.000 0.984 134 D CA 1.625 55.624 54.000 -0.002 0.000 0.834 134 D CB -0.697 40.098 40.800 -0.008 0.000 0.955 134 D HN 0.759 nan 8.370 nan 0.000 0.465 135 A N 1.088 123.919 122.820 0.018 0.000 1.908 135 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 135 A C 2.108 179.723 177.584 0.050 0.000 1.181 135 A CA 1.617 53.671 52.037 0.028 0.000 0.627 135 A CB -0.529 18.487 19.000 0.026 0.000 0.818 135 A HN 0.217 nan 8.150 nan 0.000 0.445 136 E N -0.381 119.857 120.200 0.063 0.000 2.072 136 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 136 E C 1.917 178.609 176.600 0.153 0.000 0.985 136 E CA 1.183 57.646 56.400 0.104 0.000 0.801 136 E CB -0.266 29.492 29.700 0.096 0.000 0.750 136 E HN 0.692 nan 8.360 nan 0.000 0.452 137 I N 1.614 122.248 120.570 0.108 0.000 2.226 137 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 137 I C 1.661 177.766 176.117 -0.021 0.000 1.100 137 I CA 0.817 62.142 61.300 0.042 0.000 1.374 137 I CB -0.234 37.723 38.000 -0.070 0.000 1.057 137 I HN 0.082 nan 8.210 nan 0.000 0.413 138 N N 0.861 119.561 118.700 0.001 0.000 2.467 138 N HA 0.022 4.762 4.740 -0.000 0.000 0.184 138 N C 0.999 176.532 175.510 0.039 0.000 1.106 138 N CA 0.547 53.596 53.050 -0.002 0.000 0.892 138 N CB 0.170 38.652 38.487 -0.008 0.000 0.969 138 N HN 0.366 nan 8.380 nan 0.000 0.454 139 G N 0.571 109.417 108.800 0.077 0.000 3.137 139 G HA2 0.060 4.020 3.960 -0.000 0.000 0.163 139 G HA3 0.060 4.020 3.960 -0.000 0.000 0.163 139 G C 0.010 174.987 174.900 0.128 0.000 1.602 139 G CA -0.176 44.976 45.100 0.087 0.000 1.067 139 G HN -0.011 nan 8.290 nan 0.000 0.568 140 E N 0.809 121.097 120.200 0.146 0.000 1.892 140 E HA 0.144 4.494 4.350 -0.000 0.000 0.271 140 E C 0.522 177.281 176.600 0.265 0.000 1.146 140 E CA -0.652 55.856 56.400 0.180 0.000 1.096 140 E CB 0.213 29.995 29.700 0.136 0.000 1.155 140 E HN 0.443 nan 8.360 nan 0.000 0.458 141 Y N 3.084 123.451 120.300 0.112 0.000 2.002 141 Y HA -0.379 4.171 4.550 -0.000 0.000 0.268 141 Y C 1.512 177.486 175.900 0.123 0.000 1.177 141 Y CA 2.539 60.702 58.100 0.104 0.000 1.111 141 Y CB -0.008 38.504 38.460 0.087 0.000 0.952 141 Y HN 0.302 nan 8.280 nan 0.000 0.491 142 E N -0.527 119.642 120.200 -0.051 0.000 2.085 142 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 142 E C 2.150 178.724 176.600 -0.043 0.000 0.994 142 E CA 1.610 57.929 56.400 -0.135 0.000 0.801 142 E CB -0.921 28.806 29.700 0.044 0.000 0.743 142 E HN 0.738 nan 8.360 nan 0.000 0.453 143 W N 1.351 122.606 121.300 -0.074 0.000 2.381 143 W HA -0.171 4.489 4.660 -0.000 0.000 0.301 143 W C 1.689 178.147 176.519 -0.102 0.000 1.205 143 W CA 1.543 58.841 57.345 -0.079 0.000 1.285 143 W CB 0.018 29.459 29.460 -0.033 0.000 1.133 143 W HN 0.098 nan 8.180 nan 0.000 0.521 144 E N 0.002 120.260 120.200 0.096 0.000 2.106 144 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 144 E C 2.153 178.680 176.600 -0.123 0.000 0.984 144 E CA 2.286 58.698 56.400 0.019 0.000 0.806 144 E CB -0.534 29.247 29.700 0.135 0.000 0.750 144 E HN 0.004 nan 8.360 nan 0.000 0.458 145 T N -0.775 113.667 114.554 -0.187 0.000 2.759 145 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 145 T C 1.730 176.209 174.700 -0.368 0.000 1.042 145 T CA 1.291 63.240 62.100 -0.252 0.000 1.140 145 T CB -0.646 68.014 68.868 -0.347 0.000 0.864 145 T HN 0.400 nan 8.240 nan 0.000 0.455 146 G N 1.936 110.447 108.800 -0.482 0.000 2.418 146 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 146 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 146 G C 1.676 176.252 174.900 -0.541 0.000 1.158 146 G CA 0.539 45.267 45.100 -0.620 0.000 0.771 146 G HN 0.388 nan 8.290 nan 0.000 0.545 147 N N 0.494 118.907 118.700 -0.479 0.000 2.120 147 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 147 N C 2.354 177.746 175.510 -0.197 0.000 1.024 147 N CA 1.221 54.071 53.050 -0.333 0.000 0.852 147 N CB -0.544 37.815 38.487 -0.215 0.000 1.003 147 N HN 0.181 nan 8.380 nan 0.000 0.424 148 V N 1.764 121.591 119.914 -0.146 0.000 2.407 148 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 148 V C 2.275 178.353 176.094 -0.026 0.000 1.055 148 V CA 1.079 63.343 62.300 -0.060 0.000 1.049 148 V CB -0.371 31.436 31.823 -0.026 0.000 0.662 148 V HN 0.229 nan 8.190 nan 0.000 0.455 149 I N -0.533 119.982 120.570 -0.091 0.000 2.163 149 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 149 I C 2.398 178.577 176.117 0.103 0.000 1.081 149 I CA 1.300 62.606 61.300 0.010 0.000 1.353 149 I CB -0.390 37.511 38.000 -0.164 0.000 1.054 149 I HN 0.130 nan 8.210 nan 0.000 0.407 150 V N 0.896 120.738 119.914 -0.120 0.000 2.332 150 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 150 V C 2.511 178.654 176.094 0.082 0.000 1.055 150 V CA 2.287 64.528 62.300 -0.099 0.000 1.038 150 V CB -0.740 30.862 31.823 -0.369 0.000 0.651 150 V HN 0.535 nan 8.190 nan 0.000 0.450 151 E N 0.026 120.241 120.200 0.025 0.000 2.085 151 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 151 E C 2.150 178.818 176.600 0.113 0.000 0.994 151 E CA 1.980 58.411 56.400 0.051 0.000 0.801 151 E CB -0.183 29.526 29.700 0.016 0.000 0.743 151 E HN 0.645 nan 8.360 nan 0.000 0.453 152 T N 0.402 115.056 114.554 0.166 0.000 2.684 152 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 152 T C 1.423 176.218 174.700 0.157 0.000 1.036 152 T CA 1.550 63.746 62.100 0.161 0.000 1.148 152 T CB -0.409 68.582 68.868 0.206 0.000 0.863 152 T HN 0.170 nan 8.240 nan 0.000 0.436 153 F N 1.475 121.475 119.950 0.084 0.000 2.186 153 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 153 F C 2.441 178.277 175.800 0.061 0.000 1.090 153 F CA 0.627 58.678 58.000 0.086 0.000 1.307 153 F CB -0.545 38.546 39.000 0.152 0.000 1.019 153 F HN 0.243 nan 8.300 nan 0.000 0.489 154 E N 0.273 120.620 120.200 0.244 0.000 2.015 154 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 154 E C 2.102 178.744 176.600 0.071 0.000 0.991 154 E CA 1.209 57.690 56.400 0.135 0.000 0.802 154 E CB -0.206 29.553 29.700 0.099 0.000 0.759 154 E HN 0.318 nan 8.360 nan 0.000 0.447 155 K N 0.522 120.954 120.400 0.054 0.000 2.211 155 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 155 K C 1.745 178.346 176.600 0.001 0.000 1.047 155 K CA 1.036 57.337 56.287 0.023 0.000 0.935 155 K CB -0.032 32.479 32.500 0.020 0.000 0.728 155 K HN 0.205 nan 8.250 nan 0.000 0.452 156 Q N -0.492 119.300 119.800 -0.014 0.000 2.247 156 Q HA 0.111 4.451 4.340 -0.000 0.000 0.204 156 Q C 0.353 176.317 176.000 -0.060 0.000 0.872 156 Q CA 0.081 55.850 55.803 -0.056 0.000 0.951 156 Q CB 1.069 29.743 28.738 -0.106 0.000 1.099 156 Q HN 0.404 nan 8.270 nan 0.000 0.501 157 G N 2.679 111.468 108.800 -0.018 0.000 2.323 157 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 157 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 157 G C -0.059 174.826 174.900 -0.024 0.000 1.040 157 G CA 0.496 45.593 45.100 -0.006 0.000 0.942 157 G HN 0.521 nan 8.290 nan 0.000 0.506 158 I N -1.058 119.490 120.570 -0.037 0.000 2.377 158 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 158 I C -0.623 175.560 176.117 0.110 0.000 0.987 158 I CA -1.135 60.126 61.300 -0.066 0.000 1.185 158 I CB 1.506 39.322 38.000 -0.307 0.000 1.341 158 I HN -0.004 nan 8.210 nan 0.000 0.455 159 D N 5.885 126.345 120.400 0.100 0.000 2.325 159 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 159 D C 1.005 177.403 176.300 0.164 0.000 1.196 159 D CA 0.131 54.205 54.000 0.123 0.000 0.866 159 D CB 1.950 42.802 40.800 0.087 0.000 1.101 159 D HN 0.723 nan 8.370 nan 0.000 0.476 160 A N 3.971 126.810 122.820 0.030 0.000 2.076 160 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 160 A C 1.988 179.644 177.584 0.121 0.000 1.160 160 A CA 1.809 53.754 52.037 -0.153 0.000 0.653 160 A CB -0.364 17.767 19.000 -1.450 0.000 0.801 160 A HN 0.637 nan 8.150 nan 0.000 0.455 161 A N -1.278 121.582 122.820 0.066 0.000 2.119 161 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 161 A C 1.902 179.567 177.584 0.134 0.000 1.152 161 A CA 1.225 53.331 52.037 0.116 0.000 0.708 161 A CB -0.196 18.853 19.000 0.081 0.000 0.805 161 A HN 0.651 nan 8.150 nan 0.000 0.460 162 Q N -2.394 117.472 119.800 0.109 0.000 2.281 162 Q HA 0.310 4.650 4.340 -0.000 0.000 0.215 162 Q C -0.218 175.755 176.000 -0.046 0.000 0.867 162 Q CA 0.061 55.867 55.803 0.005 0.000 0.940 162 Q CB 0.662 29.375 28.738 -0.042 0.000 1.111 162 Q HN 0.466 nan 8.270 nan 0.000 0.513 163 M N 1.787 121.458 119.600 0.120 0.000 2.126 163 M HA 0.252 4.732 4.480 -0.000 0.000 0.217 163 M C -2.507 173.874 176.300 0.135 0.000 0.873 163 M CA -2.364 53.044 55.300 0.180 0.000 0.707 163 M CB 1.403 34.112 32.600 0.182 0.000 1.515 163 M HN -0.267 nan 8.290 nan 0.000 0.369 164 P HA 0.256 nan 4.420 nan 0.000 0.269 164 P C 0.050 176.800 177.300 -0.916 0.000 1.601 164 P CA 0.471 63.154 63.100 -0.696 0.000 0.831 164 P CB -0.251 31.256 31.700 -0.321 0.000 1.688 165 G N -1.618 106.758 108.800 -0.706 0.000 2.673 165 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 165 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 165 G C -2.208 172.537 174.900 -0.258 0.000 1.450 165 G CA -0.440 44.340 45.100 -0.533 0.000 0.837 165 G HN 0.073 nan 8.290 nan 0.000 0.505 166 V N 0.422 120.273 119.914 -0.105 0.000 3.167 166 V HA 0.684 4.804 4.120 -0.000 0.000 0.293 166 V C -1.544 174.608 176.094 0.097 0.000 1.379 166 V CA -0.857 61.514 62.300 0.119 0.000 1.019 166 V CB 2.064 34.148 31.823 0.435 0.000 1.115 166 V HN 0.782 nan 8.190 nan 0.000 0.442 167 L N 5.301 126.569 121.223 0.075 0.000 2.313 167 L HA 0.624 4.964 4.340 -0.000 0.000 0.283 167 L C -0.642 176.305 176.870 0.128 0.000 1.013 167 L CA -0.961 53.923 54.840 0.075 0.000 0.816 167 L CB 1.892 43.964 42.059 0.021 0.000 1.236 167 L HN 0.420 nan 8.230 nan 0.000 0.419 168 V N 3.006 123.016 119.914 0.159 0.000 2.385 168 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 168 V C 0.530 176.746 176.094 0.204 0.000 1.043 168 V CA -0.582 61.827 62.300 0.183 0.000 0.906 168 V CB 0.656 32.595 31.823 0.194 0.000 0.995 168 V HN 0.608 nan 8.190 nan 0.000 0.467 169 H N 4.343 123.482 119.070 0.114 0.000 3.209 169 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 169 H C 1.304 176.703 175.328 0.118 0.000 0.936 169 H CA 1.591 57.699 56.048 0.099 0.000 1.392 169 H CB 0.481 30.290 29.762 0.079 0.000 1.349 169 H HN 0.986 nan 8.280 nan 0.000 0.568 170 S N 1.707 117.443 115.700 0.060 0.000 3.146 170 S HA -0.299 4.171 4.470 -0.000 0.000 0.285 170 S C 0.941 175.621 174.600 0.134 0.000 1.293 170 S CA 1.667 59.939 58.200 0.120 0.000 1.137 170 S CB -1.489 61.866 63.200 0.258 0.000 1.357 170 S HN 0.966 nan 8.310 nan 0.000 0.678 171 H N -0.587 118.494 119.070 0.019 0.000 3.022 171 H HA 0.534 5.090 4.556 -0.000 0.000 0.180 171 H C 0.904 176.097 175.328 -0.225 0.000 1.111 171 H CA 0.486 56.510 56.048 -0.040 0.000 1.304 171 H CB 0.959 30.774 29.762 0.089 0.000 1.290 171 H HN 0.471 nan 8.280 nan 0.000 0.441 172 G N 0.024 108.801 108.800 -0.039 0.000 2.320 172 G HA2 0.205 4.165 3.960 -0.000 0.000 0.296 172 G HA3 0.205 4.165 3.960 -0.000 0.000 0.296 172 G C -3.074 171.764 174.900 -0.103 0.000 1.306 172 G CA -0.821 44.163 45.100 -0.194 0.000 0.836 172 G HN 0.231 nan 8.290 nan 0.000 0.517 173 P HA 0.628 nan 4.420 nan 0.000 0.281 173 P C -1.467 175.786 177.300 -0.077 0.000 1.249 173 P CA -0.221 62.855 63.100 -0.040 0.000 0.810 173 P CB 1.273 32.934 31.700 -0.065 0.000 1.008 174 F N 0.671 120.645 119.950 0.041 0.000 2.561 174 F HA 0.603 5.130 4.527 -0.000 0.000 0.313 174 F C 0.198 175.971 175.800 -0.045 0.000 1.126 174 F CA -0.279 57.771 58.000 0.082 0.000 0.918 174 F CB 2.141 41.195 39.000 0.089 0.000 1.199 174 F HN 0.386 nan 8.300 nan 0.000 0.444 175 A N 2.829 125.728 122.820 0.132 0.000 2.485 175 A HA 0.957 5.277 4.320 -0.000 0.000 0.292 175 A C -1.974 175.686 177.584 0.126 0.000 1.147 175 A CA -0.676 51.292 52.037 -0.115 0.000 0.750 175 A CB 1.415 20.388 19.000 -0.045 0.000 1.331 175 A HN 0.886 nan 8.150 nan 0.000 0.419 176 W N -1.342 120.009 121.300 0.084 0.000 2.988 176 W HA 0.804 5.464 4.660 -0.000 0.000 0.355 176 W C -0.141 176.413 176.519 0.058 0.000 1.233 176 W CA -0.467 56.905 57.345 0.045 0.000 1.176 176 W CB 0.546 29.995 29.460 -0.018 0.000 1.477 176 W HN 1.440 nan 8.180 nan 0.000 0.582 177 G N -0.296 108.714 108.800 0.351 0.000 2.554 177 G HA2 0.272 4.232 3.960 -0.000 0.000 0.306 177 G HA3 0.272 4.232 3.960 -0.000 0.000 0.306 177 G C -0.354 174.667 174.900 0.202 0.000 1.320 177 G CA -0.811 44.423 45.100 0.224 0.000 0.800 177 G HN 0.486 nan 8.290 nan 0.000 0.481 178 K N -0.241 120.239 120.400 0.134 0.000 2.209 178 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 178 K C 0.668 177.330 176.600 0.104 0.000 1.048 178 K CA 1.780 58.132 56.287 0.107 0.000 0.940 178 K CB -0.173 32.366 32.500 0.065 0.000 0.729 178 K HN 0.579 nan 8.250 nan 0.000 0.451 179 N N -2.852 115.907 118.700 0.098 0.000 3.277 179 N HA 0.291 5.031 4.740 -0.000 0.000 0.278 179 N C 0.127 175.698 175.510 0.103 0.000 1.544 179 N CA -0.188 52.920 53.050 0.097 0.000 0.869 179 N CB 0.422 38.940 38.487 0.053 0.000 1.584 179 N HN -0.181 nan 8.380 nan 0.000 0.564 180 A N -0.106 122.777 122.820 0.105 0.000 1.865 180 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 180 A C 1.841 179.455 177.584 0.049 0.000 1.191 180 A CA 2.231 54.336 52.037 0.112 0.000 0.623 180 A CB -1.282 17.787 19.000 0.115 0.000 0.826 180 A HN 0.862 nan 8.150 nan 0.000 0.444 181 E N -0.472 119.720 120.200 -0.013 0.000 2.058 181 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 181 E C 1.744 178.174 176.600 -0.283 0.000 0.997 181 E CA 1.611 57.934 56.400 -0.129 0.000 0.801 181 E CB -0.276 29.330 29.700 -0.157 0.000 0.746 181 E HN 0.536 nan 8.360 nan 0.000 0.450 182 D N -0.157 120.123 120.400 -0.199 0.000 2.149 182 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 182 D C 1.799 178.089 176.300 -0.017 0.000 0.990 182 D CA 1.641 55.549 54.000 -0.153 0.000 0.839 182 D CB -0.202 40.580 40.800 -0.030 0.000 0.948 182 D HN 0.308 nan 8.370 nan 0.000 0.460 183 A N -0.303 122.543 122.820 0.042 0.000 1.930 183 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 183 A C 2.523 180.153 177.584 0.078 0.000 1.175 183 A CA 1.310 53.405 52.037 0.097 0.000 0.627 183 A CB -0.681 18.416 19.000 0.162 0.000 0.815 183 A HN 0.206 nan 8.150 nan 0.000 0.443 184 V N -0.281 119.667 119.914 0.057 0.000 2.343 184 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 184 V C 2.286 178.434 176.094 0.090 0.000 1.051 184 V CA 2.216 64.554 62.300 0.063 0.000 1.036 184 V CB -1.088 30.770 31.823 0.060 0.000 0.654 184 V HN 0.723 nan 8.190 nan 0.000 0.451 185 H N -0.069 118.974 119.070 -0.045 0.000 2.352 185 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 185 H C 2.293 177.563 175.328 -0.097 0.000 1.097 185 H CA 1.410 57.414 56.048 -0.074 0.000 1.311 185 H CB 0.055 29.829 29.762 0.020 0.000 1.377 185 H HN 0.418 nan 8.280 nan 0.000 0.504 186 N N 0.723 119.488 118.700 0.108 0.000 2.166 186 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 186 N C 2.030 177.584 175.510 0.073 0.000 1.019 186 N CA 0.990 54.059 53.050 0.032 0.000 0.856 186 N CB -0.282 38.207 38.487 0.003 0.000 0.993 186 N HN 0.329 nan 8.380 nan 0.000 0.426 187 A N 1.265 124.111 122.820 0.044 0.000 1.930 187 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 187 A C 2.246 179.825 177.584 -0.007 0.000 1.175 187 A CA 1.059 53.111 52.037 0.025 0.000 0.627 187 A CB -0.522 18.492 19.000 0.024 0.000 0.815 187 A HN 0.370 nan 8.150 nan 0.000 0.443 188 I N -1.636 118.903 120.570 -0.051 0.000 2.353 188 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 188 I C 1.875 177.932 176.117 -0.100 0.000 1.119 188 I CA 1.453 62.701 61.300 -0.087 0.000 1.417 188 I CB -0.320 37.570 38.000 -0.183 0.000 1.078 188 I HN 0.001 nan 8.210 nan 0.000 0.421 189 V N 0.908 120.725 119.914 -0.161 0.000 2.427 189 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 189 V C 2.550 178.629 176.094 -0.025 0.000 1.051 189 V CA 1.728 63.907 62.300 -0.200 0.000 1.048 189 V CB -0.906 30.587 31.823 -0.550 0.000 0.666 189 V HN 0.570 nan 8.190 nan 0.000 0.456 190 L N 1.040 122.296 121.223 0.056 0.000 2.012 190 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 190 L C 2.412 179.205 176.870 -0.128 0.000 1.073 190 L CA 2.575 57.336 54.840 -0.132 0.000 0.748 190 L CB -1.189 40.792 42.059 -0.130 0.000 0.891 190 L HN 0.462 nan 8.230 nan 0.000 0.431 191 E N -0.273 119.907 120.200 -0.033 0.000 2.110 191 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 191 E C 2.088 178.735 176.600 0.078 0.000 0.988 191 E CA 1.486 57.916 56.400 0.050 0.000 0.804 191 E CB -0.181 29.564 29.700 0.076 0.000 0.745 191 E HN 0.536 nan 8.360 nan 0.000 0.458 192 E N -0.377 119.834 120.200 0.019 0.000 2.031 192 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 192 E C 2.123 178.766 176.600 0.071 0.000 0.994 192 E CA 1.724 58.143 56.400 0.032 0.000 0.800 192 E CB -0.305 29.379 29.700 -0.027 0.000 0.752 192 E HN 0.311 nan 8.360 nan 0.000 0.447 193 V N -1.538 118.373 119.914 -0.004 0.000 2.809 193 V HA -0.001 4.119 4.120 -0.000 0.000 0.256 193 V C 2.074 178.136 176.094 -0.052 0.000 1.080 193 V CA 1.505 63.796 62.300 -0.014 0.000 1.102 193 V CB -0.710 31.058 31.823 -0.092 0.000 0.705 193 V HN 0.248 nan 8.190 nan 0.000 0.475 194 A N -0.189 122.590 122.820 -0.069 0.000 1.898 194 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 194 A C 2.160 179.944 177.584 0.334 0.000 1.181 194 A CA 1.804 53.827 52.037 -0.024 0.000 0.620 194 A CB -0.934 18.108 19.000 0.071 0.000 0.819 194 A HN 0.727 nan 8.150 nan 0.000 0.442 195 Y N 0.369 120.747 120.300 0.130 0.000 2.114 195 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 195 Y C 2.379 178.353 175.900 0.124 0.000 1.143 195 Y CA 2.370 60.473 58.100 0.005 0.000 1.135 195 Y CB -0.300 38.020 38.460 -0.233 0.000 0.980 195 Y HN 0.262 nan 8.280 nan 0.000 0.499 196 M N -0.538 119.206 119.600 0.241 0.000 2.229 196 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 196 M C 2.364 178.734 176.300 0.117 0.000 1.063 196 M CA 1.397 56.810 55.300 0.189 0.000 1.114 196 M CB -0.779 31.939 32.600 0.197 0.000 1.387 196 M HN 0.479 nan 8.290 nan 0.000 0.420 197 G N 0.875 109.762 108.800 0.145 0.000 2.422 197 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 197 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 197 G C 1.502 176.583 174.900 0.300 0.000 1.146 197 G CA 0.575 45.813 45.100 0.231 0.000 0.769 197 G HN 0.382 nan 8.290 nan 0.000 0.547 198 I N -0.347 120.287 120.570 0.107 0.000 2.142 198 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 198 I C 2.270 178.060 176.117 -0.544 0.000 1.078 198 I CA 1.048 62.112 61.300 -0.394 0.000 1.343 198 I CB -0.194 37.304 38.000 -0.838 0.000 1.046 198 I HN 0.093 nan 8.210 nan 0.000 0.405 199 F N 0.399 120.270 119.950 -0.131 0.000 2.512 199 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 199 F C 2.637 178.412 175.800 -0.042 0.000 1.110 199 F CA 0.589 58.522 58.000 -0.111 0.000 1.446 199 F CB -0.963 37.935 39.000 -0.170 0.000 1.092 199 F HN 0.305 nan 8.300 nan 0.000 0.554 200 C N 0.158 119.521 119.300 0.105 0.000 2.468 200 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 200 C C 2.729 177.751 174.990 0.053 0.000 1.400 200 C CA 0.147 59.216 59.018 0.085 0.000 1.770 200 C CB -1.243 26.544 27.740 0.078 0.000 1.905 200 C HN 0.521 nan 8.230 nan 0.000 0.519 201 R N 0.918 121.438 120.500 0.033 0.000 2.073 201 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 201 R C 2.535 178.830 176.300 -0.007 0.000 1.120 201 R CA 1.726 57.834 56.100 0.013 0.000 0.967 201 R CB -0.644 29.654 30.300 -0.003 0.000 0.862 201 R HN 0.743 nan 8.270 nan 0.000 0.436 202 Q N 0.532 120.321 119.800 -0.018 0.000 2.096 202 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 202 Q C 2.132 178.151 176.000 0.032 0.000 0.982 202 Q CA 1.611 57.417 55.803 0.005 0.000 0.850 202 Q CB -0.024 28.744 28.738 0.051 0.000 0.901 202 Q HN 0.442 nan 8.270 nan 0.000 0.422 203 L N -0.509 120.745 121.223 0.052 0.000 2.109 203 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 203 L C 0.778 177.664 176.870 0.027 0.000 1.086 203 L CA 0.699 55.565 54.840 0.043 0.000 0.760 203 L CB 0.017 42.107 42.059 0.051 0.000 0.910 203 L HN 0.147 nan 8.230 nan 0.000 0.437 204 A N -0.573 122.262 122.820 0.024 0.000 3.082 204 A HA 0.385 4.705 4.320 -0.000 0.000 0.328 204 A C -1.824 175.767 177.584 0.011 0.000 1.089 204 A CA -0.918 51.129 52.037 0.016 0.000 0.802 204 A CB 0.165 19.175 19.000 0.018 0.000 1.138 204 A HN -0.077 nan 8.150 nan 0.000 0.474 205 P HA -0.167 nan 4.420 nan 0.000 0.221 205 P C 0.518 177.818 177.300 -0.000 0.000 1.145 205 P CA 1.362 64.460 63.100 -0.003 0.000 0.795 205 P CB 0.396 32.090 31.700 -0.010 0.000 0.775 206 Q N -0.951 118.849 119.800 0.001 0.000 2.188 206 Q HA 0.246 4.586 4.340 -0.000 0.000 0.212 206 Q C 0.554 176.555 176.000 0.001 0.000 0.846 206 Q CA -0.322 55.481 55.803 0.000 0.000 0.989 206 Q CB -0.272 28.465 28.738 -0.001 0.000 1.114 206 Q HN 0.247 nan 8.270 nan 0.000 0.488 207 L N 3.481 124.707 121.223 0.005 0.000 2.559 207 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 207 L C -1.875 174.994 176.870 -0.003 0.000 1.205 207 L CA -0.961 53.881 54.840 0.004 0.000 0.907 207 L CB 0.582 42.647 42.059 0.010 0.000 1.153 207 L HN 0.156 nan 8.230 nan 0.000 0.490 208 P HA 0.205 nan 4.420 nan 0.000 0.279 208 P C -1.000 176.283 177.300 -0.028 0.000 1.252 208 P CA -0.682 62.407 63.100 -0.017 0.000 0.811 208 P CB 0.831 32.522 31.700 -0.015 0.000 1.035 209 D N 0.915 121.290 120.400 -0.043 0.000 2.390 209 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 209 D C 0.889 177.153 176.300 -0.060 0.000 1.189 209 D CA 0.277 54.236 54.000 -0.068 0.000 0.887 209 D CB 0.133 40.880 40.800 -0.088 0.000 1.198 209 D HN 0.391 nan 8.370 nan 0.000 0.444 210 M N -0.149 119.406 119.600 -0.075 0.000 2.245 210 M HA 0.040 4.520 4.480 -0.000 0.000 0.312 210 M C -0.231 176.050 176.300 -0.032 0.000 1.070 210 M CA -0.035 55.236 55.300 -0.049 0.000 1.162 210 M CB 0.101 32.666 32.600 -0.058 0.000 1.448 210 M HN 0.153 nan 8.290 nan 0.000 0.446 211 Q N 1.869 121.666 119.800 -0.006 0.000 2.263 211 Q HA -0.091 4.249 4.340 -0.000 0.000 0.289 211 Q C 0.672 176.682 176.000 0.016 0.000 1.061 211 Q CA 0.064 55.871 55.803 0.007 0.000 0.927 211 Q CB 0.698 29.450 28.738 0.022 0.000 1.154 211 Q HN 0.719 nan 8.270 nan 0.000 0.378 212 Q N 1.933 121.737 119.800 0.006 0.000 2.152 212 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 212 Q C 1.382 177.419 176.000 0.063 0.000 0.985 212 Q CA 2.428 58.240 55.803 0.015 0.000 0.863 212 Q CB -0.086 28.649 28.738 -0.004 0.000 0.904 212 Q HN 0.816 nan 8.270 nan 0.000 0.422 213 T N 0.426 115.014 114.554 0.056 0.000 2.788 213 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 213 T C 1.510 176.269 174.700 0.098 0.000 1.044 213 T CA 1.195 63.337 62.100 0.070 0.000 1.139 213 T CB -0.295 68.602 68.868 0.048 0.000 0.867 213 T HN 0.230 nan 8.240 nan 0.000 0.454 214 L N 0.826 122.113 121.223 0.106 0.000 2.072 214 L HA 0.165 4.505 4.340 -0.000 0.000 0.205 214 L C 2.136 179.149 176.870 0.237 0.000 1.079 214 L CA 1.336 56.277 54.840 0.168 0.000 0.752 214 L CB -0.690 41.449 42.059 0.133 0.000 0.906 214 L HN 0.232 nan 8.230 nan 0.000 0.436 215 L N -0.559 120.771 121.223 0.178 0.000 2.012 215 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 215 L C 2.227 179.301 176.870 0.340 0.000 1.073 215 L CA 1.706 56.682 54.840 0.228 0.000 0.748 215 L CB -0.474 41.668 42.059 0.139 0.000 0.891 215 L HN 0.430 nan 8.230 nan 0.000 0.431 216 N N 0.055 118.932 118.700 0.295 0.000 2.084 216 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 216 N C 1.780 177.383 175.510 0.156 0.000 1.030 216 N CA 0.908 54.126 53.050 0.279 0.000 0.849 216 N CB -0.366 38.245 38.487 0.207 0.000 1.012 216 N HN 0.164 nan 8.380 nan 0.000 0.423 217 K N 1.081 121.549 120.400 0.112 0.000 2.044 217 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 217 K C 1.838 178.401 176.600 -0.062 0.000 1.049 217 K CA 1.440 57.727 56.287 0.000 0.000 0.927 217 K CB -0.484 31.994 32.500 -0.038 0.000 0.713 217 K HN 0.443 nan 8.250 nan 0.000 0.443 218 H N -1.734 117.379 119.070 0.073 0.000 2.333 218 H HA -0.130 4.426 4.556 -0.000 0.000 0.302 218 H C 2.077 177.435 175.328 0.050 0.000 1.075 218 H CA 1.757 57.843 56.048 0.062 0.000 1.348 218 H CB -0.326 29.498 29.762 0.104 0.000 1.393 218 H HN 0.261 nan 8.280 nan 0.000 0.509 219 Y N 1.011 121.394 120.300 0.139 0.000 2.163 219 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 219 Y C 2.240 178.127 175.900 -0.021 0.000 1.136 219 Y CA 0.779 58.902 58.100 0.039 0.000 1.147 219 Y CB -0.213 38.175 38.460 -0.120 0.000 0.987 219 Y HN -0.018 nan 8.280 nan 0.000 0.509 220 L N 0.483 121.669 121.223 -0.061 0.000 2.201 220 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 220 L C 2.484 179.272 176.870 -0.137 0.000 1.105 220 L CA 1.394 56.166 54.840 -0.114 0.000 0.775 220 L CB -1.241 40.785 42.059 -0.054 0.000 0.913 220 L HN 0.190 nan 8.230 nan 0.000 0.440 221 R N -0.234 120.186 120.500 -0.133 0.000 2.097 221 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 221 R C 1.074 177.246 176.300 -0.213 0.000 1.135 221 R CA 1.367 57.374 56.100 -0.155 0.000 0.934 221 R CB 0.111 30.309 30.300 -0.170 0.000 0.846 221 R HN 0.282 nan 8.270 nan 0.000 0.431 222 K N -0.642 119.571 120.400 -0.311 0.000 2.440 222 K HA 0.164 4.484 4.320 -0.000 0.000 0.252 222 K C -0.098 176.183 176.600 -0.532 0.000 1.044 222 K CA -0.225 55.754 56.287 -0.513 0.000 0.962 222 K CB 0.092 32.089 32.500 -0.839 0.000 1.269 222 K HN 0.264 nan 8.250 nan 0.000 0.505 223 H N 0.000 118.843 119.070 -0.378 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.842 56.048 -0.343 0.000 1.023 223 H CB 0.000 29.405 29.762 -0.595 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496