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 3bz4_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.817 40.800 0.029 0.000 0.688 2 I N 0.678 121.217 120.570 -0.051 0.000 2.496 2 I HA 0.223 4.393 4.170 0.000 0.000 0.285 2 I C 0.244 176.364 176.117 0.004 0.000 1.080 2 I CA -0.670 60.575 61.300 -0.092 0.000 1.404 2 I CB 1.264 39.057 38.000 -0.346 0.000 1.403 2 I HN 0.169 nan 8.210 nan 0.000 0.539 3 V N 7.532 127.456 119.914 0.016 0.000 2.407 3 V HA 0.313 4.433 4.120 0.000 0.000 0.278 3 V C 0.264 176.403 176.094 0.074 0.000 1.037 3 V CA -0.553 61.778 62.300 0.052 0.000 0.900 3 V CB 1.302 33.150 31.823 0.041 0.000 0.983 3 V HN 0.549 nan 8.190 nan 0.000 0.459 4 M N 4.002 123.666 119.600 0.107 0.000 2.101 4 M HA 0.385 4.865 4.480 0.000 0.000 0.340 4 M C -0.168 176.207 176.300 0.125 0.000 1.057 4 M CA -0.113 55.264 55.300 0.129 0.000 0.984 4 M CB 1.056 33.741 32.600 0.141 0.000 1.560 4 M HN 0.511 nan 8.290 nan 0.000 0.435 5 T N 4.775 119.399 114.554 0.116 0.000 2.758 5 T HA 0.601 4.951 4.350 0.000 0.000 0.285 5 T C -0.127 174.645 174.700 0.120 0.000 0.981 5 T CA -0.586 61.575 62.100 0.101 0.000 0.965 5 T CB 1.164 70.074 68.868 0.071 0.000 0.927 5 T HN 0.531 nan 8.240 nan 0.000 0.448 6 Q N 1.317 121.187 119.800 0.116 0.000 2.389 6 Q HA 0.704 5.044 4.340 0.000 0.000 0.277 6 Q C -0.826 175.218 176.000 0.073 0.000 1.082 6 Q CA -1.216 54.664 55.803 0.128 0.000 0.810 6 Q CB 2.357 31.195 28.738 0.165 0.000 1.374 6 Q HN 0.735 nan 8.270 nan 0.000 0.422 7 A N 0.914 123.774 122.820 0.066 0.000 2.445 7 A HA 0.455 4.775 4.320 0.000 0.000 0.242 7 A C 1.011 178.562 177.584 -0.056 0.000 1.075 7 A CA 0.504 52.558 52.037 0.028 0.000 0.777 7 A CB 0.308 19.344 19.000 0.060 0.000 1.013 7 A HN 0.942 nan 8.150 nan 0.000 0.493 8 A N 1.736 124.455 122.820 -0.168 0.000 1.969 8 A HA 0.315 4.635 4.320 0.000 0.000 0.218 8 A C 0.335 177.440 177.584 -0.797 0.000 1.169 8 A CA 1.069 52.786 52.037 -0.533 0.000 0.635 8 A CB -0.303 18.261 19.000 -0.728 0.000 0.810 8 A HN 0.698 nan 8.150 nan 0.000 0.445 9 F N -1.668 118.310 119.950 0.047 0.000 2.603 9 F HA 0.553 5.080 4.527 0.000 0.000 0.317 9 F C 0.387 176.213 175.800 0.043 0.000 1.066 9 F CA -0.539 57.489 58.000 0.046 0.000 0.941 9 F CB 1.843 40.865 39.000 0.037 0.000 1.291 9 F HN 0.019 nan 8.300 nan 0.000 0.472 10 S N 0.195 116.048 115.700 0.255 0.000 2.671 10 S HA 0.560 5.030 4.470 0.000 0.000 0.299 10 S C -1.077 173.599 174.600 0.126 0.000 1.116 10 S CA -1.138 57.147 58.200 0.142 0.000 0.912 10 S CB 1.532 64.780 63.200 0.080 0.000 1.130 10 S HN 0.477 nan 8.310 nan 0.000 0.501 11 N N 2.415 121.162 118.700 0.078 0.000 2.492 11 N HA 0.288 5.028 4.740 0.000 0.000 0.262 11 N C -2.604 172.946 175.510 0.067 0.000 1.202 11 N CA -0.829 52.258 53.050 0.061 0.000 0.926 11 N CB -0.118 38.393 38.487 0.039 0.000 1.078 11 N HN 0.459 nan 8.380 nan 0.000 0.454 12 P HA 0.018 nan 4.420 nan 0.000 0.265 12 P C -0.458 176.881 177.300 0.065 0.000 1.193 12 P CA 0.058 63.219 63.100 0.102 0.000 0.765 12 P CB 0.630 32.419 31.700 0.148 0.000 0.823 13 V N 3.772 123.714 119.914 0.047 0.000 2.495 13 V HA 0.230 4.350 4.120 0.000 0.000 0.298 13 V C 0.432 176.523 176.094 -0.005 0.000 1.031 13 V CA -0.371 61.935 62.300 0.010 0.000 0.871 13 V CB 1.925 33.740 31.823 -0.013 0.000 0.988 13 V HN 0.504 nan 8.190 nan 0.000 0.432 14 T N 6.094 120.638 114.554 -0.017 0.000 2.919 14 T HA 0.337 4.687 4.350 0.000 0.000 0.302 14 T C 0.238 174.912 174.700 -0.043 0.000 1.031 14 T CA -0.105 61.975 62.100 -0.033 0.000 1.127 14 T CB 0.247 69.098 68.868 -0.028 0.000 0.952 14 T HN 0.353 nan 8.240 nan 0.000 0.540 15 L N 2.605 123.796 121.223 -0.052 0.000 2.514 15 L HA 0.243 4.583 4.340 0.000 0.000 0.280 15 L C 1.724 178.565 176.870 -0.048 0.000 1.223 15 L CA 0.623 55.432 54.840 -0.051 0.000 0.864 15 L CB -0.046 41.981 42.059 -0.053 0.000 1.118 15 L HN 1.068 nan 8.230 nan 0.000 0.494 16 G N 1.244 110.013 108.800 -0.052 0.000 2.234 16 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 16 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 16 G C 0.337 175.202 174.900 -0.058 0.000 0.987 16 G CA 0.415 45.483 45.100 -0.053 0.000 0.625 16 G HN 0.797 nan 8.290 nan 0.000 0.532 17 T N -1.145 113.373 114.554 -0.059 0.000 2.910 17 T HA 0.724 5.074 4.350 0.000 0.000 0.279 17 T C 0.564 175.214 174.700 -0.083 0.000 0.989 17 T CA 0.602 62.665 62.100 -0.061 0.000 0.968 17 T CB 1.721 70.561 68.868 -0.047 0.000 1.135 17 T HN 1.511 nan 8.240 nan 0.000 0.562 18 S N 0.016 115.666 115.700 -0.084 0.000 2.554 18 S HA 0.710 5.180 4.470 0.000 0.000 0.278 18 S C -0.112 174.424 174.600 -0.108 0.000 1.242 18 S CA -0.761 57.373 58.200 -0.111 0.000 1.051 18 S CB 0.619 63.759 63.200 -0.100 0.000 0.986 18 S HN 1.254 nan 8.310 nan 0.000 0.502 19 A N 1.685 124.417 122.820 -0.147 0.000 2.337 19 A HA 0.831 5.151 4.320 0.000 0.000 0.331 19 A C -0.158 177.326 177.584 -0.167 0.000 1.137 19 A CA -0.838 51.112 52.037 -0.143 0.000 0.807 19 A CB 1.679 20.576 19.000 -0.171 0.000 1.250 19 A HN 0.988 nan 8.150 nan 0.000 0.468 20 S N 0.763 116.380 115.700 -0.138 0.000 2.672 20 S HA 0.643 5.113 4.470 0.000 0.000 0.291 20 S C -1.184 173.343 174.600 -0.121 0.000 1.145 20 S CA -0.397 57.725 58.200 -0.131 0.000 1.013 20 S CB 0.185 63.341 63.200 -0.073 0.000 1.017 20 S HN 0.512 nan 8.310 nan 0.000 0.487 21 I N 3.732 124.197 120.570 -0.176 0.000 2.389 21 I HA 0.372 4.542 4.170 0.000 0.000 0.288 21 I C 0.039 176.178 176.117 0.037 0.000 0.999 21 I CA -0.413 60.819 61.300 -0.112 0.000 1.129 21 I CB 2.190 40.036 38.000 -0.257 0.000 1.288 21 I HN 0.471 nan 8.210 nan 0.000 0.444 22 S N 4.435 120.226 115.700 0.151 0.000 2.617 22 S HA 0.559 5.029 4.470 0.000 0.000 0.283 22 S C -0.704 174.128 174.600 0.387 0.000 1.189 22 S CA -0.584 57.768 58.200 0.253 0.000 1.036 22 S CB 1.928 65.213 63.200 0.141 0.000 1.014 22 S HN 0.745 nan 8.310 nan 0.000 0.522 23 c N 2.600 121.452 118.600 0.420 0.000 3.086 23 c HA 0.825 5.395 4.570 0.000 0.000 0.311 23 c C -1.347 172.874 174.090 0.217 0.000 1.260 23 c CA -0.736 55.801 56.329 0.347 0.000 1.426 23 c CB 1.086 43.789 42.510 0.322 0.000 1.826 23 c HN 1.129 nan 8.230 nan 0.000 0.474 24 R N 2.438 123.018 120.500 0.133 0.000 2.808 24 R HA 0.850 5.190 4.340 0.000 0.000 0.272 24 R C -1.066 175.299 176.300 0.109 0.000 0.995 24 R CA -0.260 55.829 56.100 -0.019 0.000 0.917 24 R CB 1.705 31.960 30.300 -0.075 0.000 1.217 24 R HN 0.853 nan 8.270 nan 0.000 0.471 25 S N -0.266 115.482 115.700 0.080 0.000 2.503 25 S HA 0.188 4.658 4.470 0.000 0.000 0.301 25 S C 0.540 175.161 174.600 0.035 0.000 1.087 25 S CA -0.441 57.836 58.200 0.128 0.000 1.042 25 S CB 1.806 65.160 63.200 0.258 0.000 1.043 25 S HN 0.775 nan 8.310 nan 0.000 0.489 26 S N 1.110 116.822 115.700 0.020 0.000 2.660 26 S HA 0.049 4.519 4.470 0.000 0.000 0.228 26 S C 1.046 175.637 174.600 -0.016 0.000 0.966 26 S CA 0.481 58.679 58.200 -0.003 0.000 0.940 26 S CB -0.852 62.345 63.200 -0.005 0.000 0.773 26 S HN 1.188 nan 8.310 nan 0.000 0.535 27 S N 0.320 116.057 115.700 0.061 0.000 2.612 27 S HA 0.054 4.524 4.470 0.000 0.000 0.278 27 S C 0.884 175.509 174.600 0.042 0.000 1.082 27 S CA 0.254 58.479 58.200 0.041 0.000 1.185 27 S CB -0.455 62.762 63.200 0.028 0.000 1.077 27 S HN 0.519 nan 8.310 nan 0.000 0.585 28 D N 2.094 122.532 120.400 0.063 0.000 2.363 28 D HA 0.306 4.946 4.640 0.000 0.000 0.226 28 D C 1.533 177.848 176.300 0.024 0.000 1.020 28 D CA 0.962 54.994 54.000 0.053 0.000 0.892 28 D CB -0.656 40.193 40.800 0.082 0.000 0.900 28 D HN 0.809 nan 8.370 nan 0.000 0.531 29 G N -0.129 108.683 108.800 0.019 0.000 2.176 29 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 29 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 29 G C 0.162 175.021 174.900 -0.067 0.000 0.979 29 G CA 0.145 45.238 45.100 -0.013 0.000 0.641 29 G HN 0.441 nan 8.290 nan 0.000 0.530 30 I N 1.803 122.300 120.570 -0.122 0.000 2.396 30 I HA 0.354 4.524 4.170 0.000 0.000 0.292 30 I C 0.332 176.260 176.117 -0.315 0.000 0.999 30 I CA -0.306 60.772 61.300 -0.371 0.000 1.310 30 I CB 1.554 39.065 38.000 -0.814 0.000 1.404 30 I HN -0.010 nan 8.210 nan 0.000 0.496 31 T N 5.915 120.285 114.554 -0.306 0.000 2.738 31 T HA 0.264 4.614 4.350 0.000 0.000 0.298 31 T C -0.271 174.264 174.700 -0.275 0.000 0.962 31 T CA -0.150 61.862 62.100 -0.146 0.000 0.972 31 T CB -0.078 68.765 68.868 -0.041 0.000 0.928 31 T HN 0.206 nan 8.240 nan 0.000 0.474 32 Y N 3.921 124.201 120.300 -0.033 0.000 2.735 32 Y HA 0.309 4.859 4.550 -0.000 0.000 0.354 32 Y C 0.309 176.258 175.900 0.082 0.000 1.288 32 Y CA -0.648 57.501 58.100 0.081 0.000 1.836 32 Y CB -0.005 38.563 38.460 0.180 0.000 1.920 32 Y HN 0.325 nan 8.280 nan 0.000 0.438 33 L N 2.182 123.315 121.223 -0.150 0.000 2.346 33 L HA 0.530 4.870 4.340 0.000 0.000 0.276 33 L C -1.735 174.865 176.870 -0.449 0.000 1.006 33 L CA -0.837 53.791 54.840 -0.353 0.000 0.817 33 L CB 1.299 42.832 42.059 -0.878 0.000 1.272 33 L HN 0.229 nan 8.230 nan 0.000 0.421 34 Y N 2.721 122.788 120.300 -0.388 0.000 2.477 34 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 34 Y C -0.961 174.658 175.900 -0.468 0.000 0.981 34 Y CA -0.459 57.449 58.100 -0.319 0.000 1.033 34 Y CB 1.883 40.221 38.460 -0.204 0.000 1.245 34 Y HN 0.537 nan 8.280 nan 0.000 0.455 35 W N 2.450 123.661 121.300 -0.148 0.000 2.632 35 W HA 0.644 5.304 4.660 0.000 0.000 0.328 35 W C -1.436 174.884 176.519 -0.331 0.000 1.044 35 W CA -0.756 56.541 57.345 -0.080 0.000 1.225 35 W CB 1.231 30.694 29.460 0.005 0.000 1.396 35 W HN 0.346 nan 8.180 nan 0.000 0.499 36 Y N 2.827 123.364 120.300 0.395 0.000 2.485 36 Y HA 0.613 5.163 4.550 -0.000 0.000 0.345 36 Y C -0.448 175.493 175.900 0.068 0.000 0.998 36 Y CA -1.368 56.832 58.100 0.167 0.000 1.059 36 Y CB 1.582 40.142 38.460 0.168 0.000 1.234 36 Y HN 0.153 nan 8.280 nan 0.000 0.461 37 L N 2.913 124.035 121.223 -0.168 0.000 2.341 37 L HA 0.513 4.853 4.340 0.000 0.000 0.278 37 L C -0.904 175.837 176.870 -0.214 0.000 1.005 37 L CA -0.715 53.878 54.840 -0.412 0.000 0.818 37 L CB 1.853 43.490 42.059 -0.703 0.000 1.259 37 L HN 0.747 nan 8.230 nan 0.000 0.418 38 Q N 4.336 124.107 119.800 -0.048 0.000 2.413 38 Q HA 0.368 4.708 4.340 0.000 0.000 0.258 38 Q C -0.960 175.053 176.000 0.020 0.000 1.037 38 Q CA -0.546 55.297 55.803 0.066 0.000 0.764 38 Q CB 0.820 29.677 28.738 0.197 0.000 1.217 38 Q HN 0.642 nan 8.270 nan 0.000 0.490 39 K N 3.567 123.996 120.400 0.049 0.000 2.202 39 K HA 0.278 4.598 4.320 0.000 0.000 0.264 39 K C -2.376 174.248 176.600 0.041 0.000 1.010 39 K CA -1.703 54.607 56.287 0.038 0.000 0.940 39 K CB 0.357 32.893 32.500 0.061 0.000 0.983 39 K HN 0.416 nan 8.250 nan 0.000 0.475 40 P HA -0.093 nan 4.420 nan 0.000 0.261 40 P C 0.473 177.790 177.300 0.028 0.000 1.183 40 P CA 1.012 64.134 63.100 0.037 0.000 0.761 40 P CB 0.340 32.059 31.700 0.032 0.000 0.785 41 G N 1.796 110.613 108.800 0.028 0.000 2.184 41 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 41 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 41 G C 0.100 175.008 174.900 0.013 0.000 0.975 41 G CA -0.077 45.034 45.100 0.018 0.000 0.642 41 G HN 0.581 nan 8.290 nan 0.000 0.536 42 Q N -0.135 119.678 119.800 0.022 0.000 2.306 42 Q HA 0.674 5.014 4.340 0.000 0.000 0.269 42 Q C 0.061 176.074 176.000 0.022 0.000 1.053 42 Q CA -0.537 55.279 55.803 0.022 0.000 0.879 42 Q CB 1.547 30.307 28.738 0.037 0.000 1.344 42 Q HN 0.238 nan 8.270 nan 0.000 0.464 43 S N 1.469 117.179 115.700 0.017 0.000 2.624 43 S HA 0.318 4.788 4.470 0.000 0.000 0.263 43 S C -2.269 172.355 174.600 0.040 0.000 1.287 43 S CA -0.939 57.260 58.200 -0.002 0.000 0.990 43 S CB 0.166 63.357 63.200 -0.016 0.000 0.950 43 S HN 0.357 nan 8.310 nan 0.000 0.561 44 P HA 0.198 nan 4.420 nan 0.000 0.272 44 P C -0.733 176.648 177.300 0.135 0.000 1.223 44 P CA -0.026 63.083 63.100 0.014 0.000 0.784 44 P CB 0.324 31.917 31.700 -0.179 0.000 0.923 45 H N 0.785 119.939 119.070 0.140 0.000 2.851 45 H HA 0.417 4.974 4.556 0.000 0.000 0.372 45 H C -1.206 174.298 175.328 0.293 0.000 1.158 45 H CA -1.303 54.848 56.048 0.172 0.000 1.159 45 H CB 0.744 30.546 29.762 0.065 0.000 1.757 45 H HN 0.199 nan 8.280 nan 0.000 0.546 46 L N 2.657 124.073 121.223 0.323 0.000 2.462 46 L HA 0.065 4.405 4.340 0.000 0.000 0.272 46 L C 0.184 177.063 176.870 0.014 0.000 1.166 46 L CA 0.172 55.065 54.840 0.090 0.000 0.880 46 L CB 0.006 42.151 42.059 0.143 0.000 1.142 46 L HN 0.769 nan 8.230 nan 0.000 0.473 47 L N 4.921 126.083 121.223 -0.102 0.000 2.433 47 L HA 0.298 4.638 4.340 0.000 0.000 0.200 47 L C -0.137 176.724 176.870 -0.016 0.000 1.059 47 L CA 0.129 54.913 54.840 -0.092 0.000 0.835 47 L CB 0.333 42.302 42.059 -0.150 0.000 1.076 47 L HN 0.456 nan 8.230 nan 0.000 0.481 48 I N -0.393 120.189 120.570 0.020 0.000 2.619 48 I HA 0.259 4.429 4.170 0.000 0.000 0.292 48 I C -1.064 175.021 176.117 -0.054 0.000 1.100 48 I CA -0.619 60.687 61.300 0.011 0.000 1.043 48 I CB 1.722 39.808 38.000 0.144 0.000 1.239 48 I HN 0.001 nan 8.210 nan 0.000 0.420 49 Y N 2.022 122.164 120.300 -0.263 0.000 2.570 49 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 49 Y C 0.383 175.946 175.900 -0.563 0.000 1.014 49 Y CA -1.239 56.486 58.100 -0.625 0.000 1.063 49 Y CB 0.772 38.951 38.460 -0.469 0.000 1.272 49 Y HN 0.699 nan 8.280 nan 0.000 0.477 50 H N 2.652 121.221 119.070 -0.834 0.000 2.713 50 H HA -0.243 4.313 4.556 0.000 0.000 0.311 50 H C 0.620 175.659 175.328 -0.482 0.000 1.175 50 H CA 0.463 56.148 56.048 -0.605 0.000 1.143 50 H CB -0.704 28.822 29.762 -0.394 0.000 1.434 50 H HN 0.877 nan 8.280 nan 0.000 0.418 51 L N -1.805 119.210 121.223 -0.346 0.000 3.015 51 L HA -0.374 3.966 4.340 0.000 0.000 0.389 51 L C 1.045 177.857 176.870 -0.097 0.000 0.737 51 L CA 2.751 57.469 54.840 -0.203 0.000 3.213 51 L CB -1.479 40.502 42.059 -0.131 0.000 0.600 51 L HN 0.359 nan 8.230 nan 0.000 0.774 52 S N -0.891 114.707 115.700 -0.169 0.000 2.820 52 S HA 0.363 4.833 4.470 0.000 0.000 0.265 52 S C 0.085 174.560 174.600 -0.208 0.000 1.043 52 S CA -0.259 57.868 58.200 -0.121 0.000 1.245 52 S CB 0.314 63.468 63.200 -0.076 0.000 1.187 52 S HN 0.491 nan 8.310 nan 0.000 0.673 53 N N 2.121 120.569 118.700 -0.421 0.000 2.426 53 N HA 0.408 5.148 4.740 0.000 0.000 0.275 53 N C -0.974 174.233 175.510 -0.504 0.000 1.019 53 N CA -0.357 52.342 53.050 -0.586 0.000 0.941 53 N CB 1.004 38.807 38.487 -1.141 0.000 1.123 53 N HN 0.091 nan 8.380 nan 0.000 0.486 54 L N 1.825 122.928 121.223 -0.201 0.000 2.367 54 L HA 0.273 4.613 4.340 0.000 0.000 0.275 54 L C 1.056 177.988 176.870 0.102 0.000 1.129 54 L CA -0.141 54.676 54.840 -0.038 0.000 0.839 54 L CB 0.257 42.325 42.059 0.015 0.000 1.133 54 L HN 0.534 nan 8.230 nan 0.000 0.453 55 A N 2.583 125.500 122.820 0.162 0.000 2.386 55 A HA 0.334 4.654 4.320 0.000 0.000 0.246 55 A C 0.573 178.231 177.584 0.122 0.000 1.089 55 A CA -0.242 51.923 52.037 0.214 0.000 0.790 55 A CB 0.123 19.216 19.000 0.155 0.000 1.042 55 A HN 0.670 nan 8.150 nan 0.000 0.497 56 S N -0.295 115.460 115.700 0.092 0.000 2.563 56 S HA 0.379 4.849 4.470 0.000 0.000 0.294 56 S C 1.499 176.128 174.600 0.048 0.000 1.279 56 S CA 1.258 59.493 58.200 0.059 0.000 1.069 56 S CB -0.338 62.882 63.200 0.033 0.000 0.828 56 S HN 2.433 nan 8.310 nan 0.000 0.497 57 G N 2.880 111.705 108.800 0.042 0.000 2.205 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 57 G C 0.152 175.077 174.900 0.042 0.000 0.980 57 G CA 0.145 45.265 45.100 0.033 0.000 0.632 57 G HN 0.990 nan 8.290 nan 0.000 0.533 58 V N 3.308 123.252 119.914 0.050 0.000 2.555 58 V HA 0.417 4.537 4.120 0.000 0.000 0.286 58 V C -1.027 175.131 176.094 0.107 0.000 1.044 58 V CA -1.134 61.195 62.300 0.048 0.000 1.026 58 V CB 1.073 32.895 31.823 -0.001 0.000 0.981 58 V HN 0.244 nan 8.190 nan 0.000 0.480 59 P HA 0.105 nan 4.420 nan 0.000 0.269 59 P C 0.148 177.579 177.300 0.219 0.000 1.209 59 P CA -0.245 62.976 63.100 0.202 0.000 0.776 59 P CB 0.472 32.322 31.700 0.250 0.000 0.876 60 D N 1.754 122.223 120.400 0.115 0.000 2.378 60 D HA -0.152 4.488 4.640 0.000 0.000 0.222 60 D C 1.194 177.516 176.300 0.037 0.000 0.980 60 D CA 0.867 54.911 54.000 0.074 0.000 0.907 60 D CB -0.416 40.405 40.800 0.034 0.000 0.899 60 D HN 0.329 nan 8.370 nan 0.000 0.527 61 R N -0.726 119.780 120.500 0.010 0.000 2.193 61 R HA 0.026 4.366 4.340 0.000 0.000 0.229 61 R C 0.080 176.208 176.300 -0.286 0.000 1.110 61 R CA 0.393 56.397 56.100 -0.160 0.000 0.988 61 R CB -0.291 29.851 30.300 -0.263 0.000 0.871 61 R HN 0.212 nan 8.270 nan 0.000 0.458 62 F N 0.816 120.740 119.950 -0.043 0.000 2.404 62 F HA 0.177 4.704 4.527 -0.000 0.000 0.345 62 F C 0.644 176.395 175.800 -0.081 0.000 1.110 62 F CA -0.321 57.635 58.000 -0.073 0.000 1.130 62 F CB 1.430 40.405 39.000 -0.042 0.000 1.129 62 F HN -0.105 nan 8.300 nan 0.000 0.500 63 S N 1.255 116.977 115.700 0.036 0.000 2.570 63 S HA 0.803 5.273 4.470 0.000 0.000 0.270 63 S C -0.984 173.594 174.600 -0.037 0.000 1.149 63 S CA -0.847 57.350 58.200 -0.004 0.000 0.837 63 S CB 1.903 65.087 63.200 -0.026 0.000 1.124 63 S HN 0.627 nan 8.310 nan 0.000 0.465 64 S N 0.492 116.193 115.700 0.001 0.000 2.533 64 S HA 0.846 5.316 4.470 0.000 0.000 0.271 64 S C -1.075 173.579 174.600 0.091 0.000 1.143 64 S CA -0.015 58.222 58.200 0.062 0.000 0.891 64 S CB 1.242 64.542 63.200 0.167 0.000 1.105 64 S HN 1.865 nan 8.310 nan 0.000 0.468 65 S N 2.147 117.933 115.700 0.144 0.000 2.651 65 S HA 1.038 5.508 4.470 0.000 0.000 0.279 65 S C -0.034 174.703 174.600 0.228 0.000 1.148 65 S CA -0.282 57.998 58.200 0.133 0.000 0.837 65 S CB 1.148 64.394 63.200 0.077 0.000 1.138 65 S HN 1.925 nan 8.310 nan 0.000 0.478 66 G N 0.272 109.193 108.800 0.202 0.000 2.321 66 G HA2 0.490 4.450 3.960 0.000 0.000 0.298 66 G HA3 0.490 4.450 3.960 0.000 0.000 0.298 66 G C -0.497 174.515 174.900 0.187 0.000 1.385 66 G CA -0.084 45.168 45.100 0.254 0.000 0.856 66 G HN 1.545 nan 8.290 nan 0.000 0.584 67 S N -1.112 114.643 115.700 0.092 0.000 2.495 67 S HA 0.650 5.120 4.470 0.000 0.000 0.273 67 S C 1.888 176.586 174.600 0.164 0.000 1.156 67 S CA 0.731 58.968 58.200 0.062 0.000 1.032 67 S CB 0.807 63.991 63.200 -0.027 0.000 1.160 67 S HN 1.962 nan 8.310 nan 0.000 0.489 68 G N -0.202 108.663 108.800 0.108 0.000 2.534 68 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 68 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 68 G C 1.155 176.165 174.900 0.183 0.000 1.128 68 G CA 1.122 46.332 45.100 0.184 0.000 0.784 68 G HN 0.973 nan 8.290 nan 0.000 0.542 69 T N -4.284 110.191 114.554 -0.130 0.000 2.969 69 T HA 0.240 4.590 4.350 0.000 0.000 0.258 69 T C -0.041 174.146 174.700 -0.856 0.000 0.962 69 T CA -0.203 61.707 62.100 -0.317 0.000 0.903 69 T CB 0.911 69.691 68.868 -0.147 0.000 1.177 69 T HN 0.016 nan 8.240 nan 0.000 0.511 70 D N 0.788 120.556 120.400 -1.054 0.000 2.787 70 D HA 0.564 5.204 4.640 0.000 0.000 0.246 70 D C -1.527 174.273 176.300 -0.833 0.000 1.150 70 D CA -0.280 53.194 54.000 -0.877 0.000 0.864 70 D CB 2.182 42.781 40.800 -0.336 0.000 1.481 70 D HN 0.249 nan 8.370 nan 0.000 0.509 71 F N -0.353 119.663 119.950 0.110 0.000 2.626 71 F HA 0.509 5.036 4.527 0.000 0.000 0.311 71 F C 0.057 176.023 175.800 0.276 0.000 1.088 71 F CA -0.802 57.306 58.000 0.180 0.000 0.949 71 F CB 2.157 41.272 39.000 0.191 0.000 1.322 71 F HN -0.099 nan 8.300 nan 0.000 0.461 72 T N 2.757 117.592 114.554 0.468 0.000 3.031 72 T HA 0.434 4.784 4.350 0.000 0.000 0.305 72 T C -1.387 173.383 174.700 0.117 0.000 0.985 72 T CA -0.362 61.892 62.100 0.256 0.000 1.008 72 T CB 1.375 70.311 68.868 0.113 0.000 1.005 72 T HN 0.540 nan 8.240 nan 0.000 0.444 73 L N 3.627 124.733 121.223 -0.195 0.000 2.305 73 L HA 0.671 5.011 4.340 0.000 0.000 0.281 73 L C 0.145 176.808 176.870 -0.347 0.000 1.085 73 L CA -0.140 54.362 54.840 -0.563 0.000 0.813 73 L CB 0.602 41.821 42.059 -1.400 0.000 1.157 73 L HN 0.581 nan 8.230 nan 0.000 0.436 74 R N 5.039 125.387 120.500 -0.253 0.000 2.534 74 R HA 0.673 5.013 4.340 0.000 0.000 0.301 74 R C -1.440 174.697 176.300 -0.272 0.000 0.961 74 R CA -0.522 55.447 56.100 -0.218 0.000 0.871 74 R CB 1.075 31.291 30.300 -0.140 0.000 1.170 74 R HN 0.745 nan 8.270 nan 0.000 0.446 75 I N 4.171 124.540 120.570 -0.335 0.000 2.382 75 I HA 0.149 4.319 4.170 0.000 0.000 0.285 75 I C 1.122 177.034 176.117 -0.342 0.000 1.007 75 I CA -0.445 60.557 61.300 -0.497 0.000 1.142 75 I CB 2.066 39.718 38.000 -0.581 0.000 1.289 75 I HN 0.834 nan 8.210 nan 0.000 0.453 76 S N 5.722 121.239 115.700 -0.305 0.000 2.362 76 S HA 0.067 4.537 4.470 0.000 0.000 0.221 76 S C 1.086 175.589 174.600 -0.161 0.000 1.032 76 S CA 0.471 58.557 58.200 -0.190 0.000 0.973 76 S CB 0.040 63.153 63.200 -0.146 0.000 0.849 76 S HN 0.645 nan 8.310 nan 0.000 0.465 77 R N 1.220 121.615 120.500 -0.176 0.000 2.443 77 R HA 0.522 4.862 4.340 0.000 0.000 0.287 77 R C -1.521 174.697 176.300 -0.137 0.000 1.425 77 R CA -0.306 55.718 56.100 -0.127 0.000 1.300 77 R CB 1.706 31.950 30.300 -0.094 0.000 1.129 77 R HN 0.137 nan 8.270 nan 0.000 0.577 78 V N 2.567 122.403 119.914 -0.131 0.000 2.673 78 V HA -0.021 4.099 4.120 0.000 0.000 0.303 78 V C 0.641 176.697 176.094 -0.063 0.000 1.046 78 V CA 0.549 62.780 62.300 -0.114 0.000 1.126 78 V CB 0.807 32.577 31.823 -0.088 0.000 0.934 78 V HN 0.625 nan 8.190 nan 0.000 0.487 79 E N 2.360 122.541 120.200 -0.032 0.000 2.235 79 E HA 0.582 4.932 4.350 0.000 0.000 0.265 79 E C 0.883 177.493 176.600 0.018 0.000 0.940 79 E CA -0.317 56.081 56.400 -0.004 0.000 0.819 79 E CB 1.755 31.465 29.700 0.017 0.000 1.206 79 E HN 0.635 nan 8.360 nan 0.000 0.409 80 A N 1.718 124.541 122.820 0.005 0.000 1.940 80 A HA -0.246 4.074 4.320 0.000 0.000 0.219 80 A C 1.822 179.423 177.584 0.028 0.000 1.176 80 A CA 1.998 54.036 52.037 0.001 0.000 0.631 80 A CB -0.691 18.297 19.000 -0.020 0.000 0.814 80 A HN 0.775 nan 8.150 nan 0.000 0.446 81 E N -0.528 119.698 120.200 0.044 0.000 2.478 81 E HA -0.155 4.195 4.350 0.000 0.000 0.198 81 E C 0.152 176.824 176.600 0.119 0.000 1.046 81 E CA 0.975 57.414 56.400 0.064 0.000 0.870 81 E CB -0.300 29.436 29.700 0.059 0.000 0.818 81 E HN 0.478 nan 8.360 nan 0.000 0.527 82 D N 1.765 122.259 120.400 0.157 0.000 2.363 82 D HA -0.023 4.617 4.640 0.000 0.000 0.220 82 D C 0.969 177.430 176.300 0.269 0.000 0.994 82 D CA 0.480 54.646 54.000 0.277 0.000 0.890 82 D CB 0.215 41.183 40.800 0.281 0.000 0.906 82 D HN 0.225 nan 8.370 nan 0.000 0.530 83 V N -1.398 118.613 119.914 0.161 0.000 2.872 83 V HA 0.614 4.734 4.120 0.000 0.000 0.307 83 V C 0.721 176.878 176.094 0.105 0.000 1.072 83 V CA 0.249 62.637 62.300 0.147 0.000 1.148 83 V CB 0.765 32.638 31.823 0.083 0.000 0.954 83 V HN 0.264 nan 8.190 nan 0.000 0.490 84 G N 3.226 112.088 108.800 0.104 0.000 2.356 84 G HA2 0.295 4.255 3.960 0.000 0.000 0.288 84 G HA3 0.295 4.255 3.960 0.000 0.000 0.288 84 G C -1.441 173.446 174.900 -0.021 0.000 1.302 84 G CA -0.641 44.459 45.100 0.001 0.000 0.887 84 G HN 0.963 nan 8.290 nan 0.000 0.521 85 I N 0.594 121.088 120.570 -0.127 0.000 2.354 85 I HA 0.432 4.602 4.170 0.000 0.000 0.292 85 I C -0.956 174.952 176.117 -0.348 0.000 0.989 85 I CA -0.701 60.482 61.300 -0.194 0.000 1.188 85 I CB 1.495 39.337 38.000 -0.264 0.000 1.342 85 I HN 0.394 nan 8.210 nan 0.000 0.457 86 Y N 5.776 125.979 120.300 -0.163 0.000 2.335 86 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 86 Y C -0.648 175.276 175.900 0.039 0.000 0.987 86 Y CA -0.375 57.740 58.100 0.026 0.000 1.140 86 Y CB 0.851 39.348 38.460 0.061 0.000 1.173 86 Y HN 0.344 nan 8.280 nan 0.000 0.486 87 Y N 2.057 122.638 120.300 0.467 0.000 2.377 87 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 87 Y C 0.253 176.415 175.900 0.436 0.000 1.011 87 Y CA -1.329 57.019 58.100 0.415 0.000 1.093 87 Y CB 1.216 39.875 38.460 0.332 0.000 1.201 87 Y HN 0.699 nan 8.280 nan 0.000 0.455 88 c N 0.899 119.686 118.600 0.311 0.000 2.365 88 c HA 1.018 5.588 4.570 0.000 0.000 0.349 88 c C 0.001 174.122 174.090 0.052 0.000 1.191 88 c CA -0.732 55.481 56.329 -0.194 0.000 2.114 88 c CB 0.287 42.397 42.510 -0.668 0.000 2.367 88 c HN 1.024 nan 8.230 nan 0.000 0.530 89 A N 1.055 123.831 122.820 -0.074 0.000 2.594 89 A HA 0.803 5.123 4.320 0.000 0.000 0.295 89 A C -0.877 176.633 177.584 -0.122 0.000 1.071 89 A CA -0.599 51.349 52.037 -0.149 0.000 0.685 89 A CB 0.798 19.685 19.000 -0.190 0.000 1.285 89 A HN 1.403 nan 8.150 nan 0.000 0.405 90 H N -0.170 118.800 119.070 -0.167 0.000 2.544 90 H HA 0.801 5.358 4.556 0.000 0.000 0.342 90 H C -0.414 174.865 175.328 -0.082 0.000 1.185 90 H CA -0.702 55.316 56.048 -0.051 0.000 1.264 90 H CB 1.192 30.929 29.762 -0.043 0.000 1.607 90 H HN 0.431 nan 8.280 nan 0.000 0.550 91 N N 1.963 120.765 118.700 0.169 0.000 2.703 91 N HA 0.088 4.828 4.740 0.000 0.000 0.283 91 N C -0.489 175.062 175.510 0.069 0.000 1.851 91 N CA 0.039 53.112 53.050 0.039 0.000 0.826 91 N CB 0.523 39.043 38.487 0.055 0.000 1.239 91 N HN 0.574 nan 8.380 nan 0.000 0.495 92 V N -1.714 118.327 119.914 0.212 0.000 3.556 92 V HA 0.484 4.604 4.120 0.000 0.000 0.287 92 V C 0.129 176.214 176.094 -0.014 0.000 1.422 92 V CA 0.216 62.516 62.300 -0.001 0.000 1.038 92 V CB -0.675 31.148 31.823 -0.000 0.000 0.850 92 V HN 0.443 nan 8.190 nan 0.000 0.437 93 E N 0.175 120.421 120.200 0.077 0.000 2.403 93 E HA 0.507 4.857 4.350 0.000 0.000 0.280 93 E C -1.721 174.929 176.600 0.083 0.000 1.101 93 E CA -1.071 55.353 56.400 0.040 0.000 0.856 93 E CB 1.094 30.790 29.700 -0.007 0.000 1.303 93 E HN 0.187 nan 8.360 nan 0.000 0.441 94 L N 1.476 122.714 121.223 0.024 0.000 2.325 94 L HA 0.568 4.908 4.340 0.000 0.000 0.279 94 L C -1.893 174.992 176.870 0.026 0.000 1.054 94 L CA -2.028 52.822 54.840 0.017 0.000 0.804 94 L CB 0.709 42.763 42.059 -0.009 0.000 1.200 94 L HN 0.530 nan 8.230 nan 0.000 0.436 95 P HA 0.223 nan 4.420 nan 0.000 0.278 95 P C -1.010 176.312 177.300 0.037 0.000 1.238 95 P CA -0.592 62.524 63.100 0.027 0.000 0.794 95 P CB 0.707 32.424 31.700 0.028 0.000 0.955 96 R N 1.066 121.518 120.500 -0.080 0.000 2.401 96 R HA 0.366 4.706 4.340 0.000 0.000 0.299 96 R C 0.592 176.704 176.300 -0.313 0.000 1.064 96 R CA 0.062 55.968 56.100 -0.324 0.000 1.000 96 R CB 0.131 30.229 30.300 -0.336 0.000 0.973 96 R HN 0.590 nan 8.270 nan 0.000 0.438 97 T N -0.327 113.944 114.554 -0.471 0.000 2.916 97 T HA 0.669 5.019 4.350 0.000 0.000 0.292 97 T C -0.531 173.850 174.700 -0.531 0.000 1.055 97 T CA -0.779 61.181 62.100 -0.233 0.000 1.009 97 T CB 1.204 70.129 68.868 0.096 0.000 1.118 97 T HN 0.286 nan 8.240 nan 0.000 0.497 98 F N -0.134 119.818 119.950 0.003 0.000 2.577 98 F HA 0.709 5.236 4.527 0.000 0.000 0.318 98 F C 1.092 176.956 175.800 0.107 0.000 1.065 98 F CA -0.845 57.175 58.000 0.033 0.000 0.929 98 F CB 1.780 40.752 39.000 -0.047 0.000 1.237 98 F HN 1.021 nan 8.300 nan 0.000 0.468 99 G N 0.037 109.042 108.800 0.342 0.000 2.634 99 G HA2 0.370 4.330 3.960 0.000 0.000 0.255 99 G HA3 0.370 4.330 3.960 0.000 0.000 0.255 99 G C 0.978 176.087 174.900 0.348 0.000 1.205 99 G CA -0.193 45.077 45.100 0.284 0.000 0.884 99 G HN 0.963 nan 8.290 nan 0.000 0.549 100 G N -1.175 107.759 108.800 0.224 0.000 2.598 100 G HA2 0.448 4.408 3.960 0.000 0.000 0.215 100 G HA3 0.448 4.408 3.960 0.000 0.000 0.215 100 G C 1.000 175.974 174.900 0.125 0.000 1.131 100 G CA 0.965 46.175 45.100 0.183 0.000 0.785 100 G HN 2.016 nan 8.290 nan 0.000 0.539 101 G N -1.701 107.098 108.800 -0.001 0.000 2.907 101 G HA2 0.134 4.095 3.960 0.000 0.000 0.686 101 G HA3 0.134 4.095 3.960 0.000 0.000 0.686 101 G C -0.535 174.238 174.900 -0.212 0.000 1.115 101 G CA -0.377 44.458 45.100 -0.443 0.000 0.760 101 G HN 0.560 nan 8.290 nan 0.000 0.620 102 T N 2.463 116.944 114.554 -0.120 0.000 2.792 102 T HA 0.529 4.879 4.350 0.000 0.000 0.280 102 T C 0.388 175.098 174.700 0.017 0.000 0.990 102 T CA -0.552 61.524 62.100 -0.040 0.000 0.960 102 T CB 1.656 70.566 68.868 0.070 0.000 0.939 102 T HN 0.711 nan 8.240 nan 0.000 0.439 103 K N 3.350 123.750 120.400 0.000 0.000 2.258 103 K HA 0.403 4.723 4.320 0.000 0.000 0.284 103 K C -0.538 176.192 176.600 0.216 0.000 1.051 103 K CA -0.755 55.610 56.287 0.130 0.000 0.923 103 K CB 0.470 33.081 32.500 0.186 0.000 1.046 103 K HN 0.364 nan 8.250 nan 0.000 0.474 104 L N 4.039 125.417 121.223 0.258 0.000 2.290 104 L HA 0.249 4.589 4.340 0.000 0.000 0.284 104 L C -0.505 176.486 176.870 0.200 0.000 1.078 104 L CA 0.512 55.482 54.840 0.217 0.000 0.815 104 L CB 0.984 43.206 42.059 0.272 0.000 1.162 104 L HN 0.715 nan 8.230 nan 0.000 0.435 105 E N 4.894 125.200 120.200 0.177 0.000 2.222 105 E HA 0.365 4.715 4.350 0.000 0.000 0.267 105 E C -1.196 175.490 176.600 0.143 0.000 0.884 105 E CA -0.907 55.606 56.400 0.188 0.000 0.764 105 E CB 1.471 31.311 29.700 0.233 0.000 1.169 105 E HN 0.473 nan 8.360 nan 0.000 0.413 106 I N 3.266 123.912 120.570 0.126 0.000 2.440 106 I HA 0.222 4.392 4.170 0.000 0.000 0.294 106 I C 0.363 176.526 176.117 0.077 0.000 0.995 106 I CA -0.283 61.053 61.300 0.059 0.000 1.306 106 I CB 1.154 39.148 38.000 -0.009 0.000 1.407 106 I HN 0.443 nan 8.210 nan 0.000 0.501 107 K N 6.991 127.396 120.400 0.008 0.000 2.213 107 K HA 0.524 4.844 4.320 0.000 0.000 0.270 107 K C -0.495 175.953 176.600 -0.254 0.000 1.002 107 K CA -0.494 55.768 56.287 -0.041 0.000 0.868 107 K CB 1.311 33.838 32.500 0.046 0.000 1.093 107 K HN 0.773 nan 8.250 nan 0.000 0.454 108 R N 1.638 121.756 120.500 -0.637 0.000 2.885 108 R HA 0.629 4.969 4.340 0.000 0.000 0.260 108 R C -1.076 174.973 176.300 -0.418 0.000 1.107 108 R CA -1.060 54.744 56.100 -0.493 0.000 0.978 108 R CB 0.623 30.623 30.300 -0.499 0.000 1.227 108 R HN 0.414 nan 8.270 nan 0.000 0.473 109 A N 1.080 123.786 122.820 -0.190 0.000 2.498 109 A HA 0.145 4.465 4.320 0.000 0.000 0.239 109 A C -0.597 177.035 177.584 0.080 0.000 1.068 109 A CA -0.112 51.905 52.037 -0.033 0.000 0.766 109 A CB -0.245 18.753 19.000 -0.005 0.000 1.003 109 A HN 0.661 nan 8.150 nan 0.000 0.497 110 D N 0.703 121.231 120.400 0.214 0.000 2.525 110 D HA 0.387 5.027 4.640 0.000 0.000 0.235 110 D C 0.223 176.686 176.300 0.272 0.000 1.137 110 D CA 1.636 55.839 54.000 0.340 0.000 0.868 110 D CB 0.676 41.623 40.800 0.244 0.000 1.180 110 D HN 0.751 nan 8.370 nan 0.000 0.465 111 A N 1.389 124.422 122.820 0.354 0.000 2.393 111 A HA 0.719 5.039 4.320 0.000 0.000 0.306 111 A C -0.348 177.394 177.584 0.264 0.000 1.050 111 A CA -0.693 51.496 52.037 0.253 0.000 0.724 111 A CB 1.537 20.657 19.000 0.201 0.000 1.248 111 A HN 0.553 nan 8.150 nan 0.000 0.424 112 A N 3.299 126.228 122.820 0.181 0.000 2.371 112 A HA 0.721 5.041 4.320 0.000 0.000 0.257 112 A C -2.278 175.345 177.584 0.065 0.000 1.089 112 A CA -1.359 50.748 52.037 0.116 0.000 0.794 112 A CB -0.304 18.759 19.000 0.106 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.194 nan 4.420 nan 0.000 0.275 113 P C -0.493 176.845 177.300 0.062 0.000 1.228 113 P CA 0.066 63.204 63.100 0.064 0.000 0.786 113 P CB 0.587 32.233 31.700 -0.089 0.000 0.927 114 T N 1.927 116.541 114.554 0.099 0.000 2.743 114 T HA 0.301 4.651 4.350 0.000 0.000 0.293 114 T C 0.148 174.902 174.700 0.090 0.000 0.945 114 T CA -0.286 61.861 62.100 0.079 0.000 1.030 114 T CB 0.320 69.238 68.868 0.084 0.000 0.912 114 T HN 0.094 nan 8.240 nan 0.000 0.483 115 V N 3.504 123.448 119.914 0.050 0.000 2.435 115 V HA 0.567 4.687 4.120 0.000 0.000 0.290 115 V C 0.102 176.207 176.094 0.019 0.000 1.030 115 V CA -0.618 61.704 62.300 0.036 0.000 0.881 115 V CB 1.784 33.593 31.823 -0.024 0.000 0.983 115 V HN 0.910 nan 8.190 nan 0.000 0.445 116 S N 4.719 120.443 115.700 0.040 0.000 2.538 116 S HA 0.695 5.165 4.470 0.000 0.000 0.288 116 S C -0.691 173.764 174.600 -0.241 0.000 1.108 116 S CA -0.393 57.746 58.200 -0.101 0.000 0.971 116 S CB 1.784 65.024 63.200 0.067 0.000 1.041 116 S HN 0.671 nan 8.310 nan 0.000 0.483 117 I N 2.748 123.060 120.570 -0.430 0.000 2.603 117 I HA 0.659 4.829 4.170 0.000 0.000 0.300 117 I C -1.881 173.844 176.117 -0.653 0.000 1.017 117 I CA -1.063 60.060 61.300 -0.295 0.000 1.098 117 I CB 1.101 39.105 38.000 0.006 0.000 1.279 117 I HN 0.559 nan 8.210 nan 0.000 0.437 118 F N 7.179 127.083 119.950 -0.076 0.000 2.536 118 F HA 0.509 5.036 4.527 -0.000 0.000 0.322 118 F C -2.245 173.377 175.800 -0.297 0.000 1.144 118 F CA -1.970 55.909 58.000 -0.200 0.000 0.924 118 F CB 1.504 40.379 39.000 -0.209 0.000 1.181 118 F HN 0.241 nan 8.300 nan 0.000 0.438 119 P HA 0.218 nan 4.420 nan 0.000 0.274 119 P C -2.627 174.509 177.300 -0.273 0.000 1.246 119 P CA -1.530 61.194 63.100 -0.627 0.000 0.795 119 P CB -0.030 31.104 31.700 -0.944 0.000 1.006 120 P HA -0.004 nan 4.420 nan 0.000 0.267 120 P C 0.153 177.348 177.300 -0.175 0.000 1.200 120 P CA 0.260 63.197 63.100 -0.272 0.000 0.772 120 P CB 0.091 31.512 31.700 -0.465 0.000 0.855 121 S N 0.654 116.272 115.700 -0.137 0.000 2.585 121 S HA 0.070 4.540 4.470 0.000 0.000 0.273 121 S C 1.579 176.135 174.600 -0.073 0.000 1.339 121 S CA 0.092 58.238 58.200 -0.090 0.000 1.028 121 S CB 0.184 63.337 63.200 -0.079 0.000 0.906 121 S HN 0.537 nan 8.310 nan 0.000 0.528 122 S N 1.341 117.014 115.700 -0.044 0.000 2.383 122 S HA -0.201 4.269 4.470 0.000 0.000 0.229 122 S C 1.371 175.953 174.600 -0.031 0.000 1.030 122 S CA 1.309 59.492 58.200 -0.027 0.000 1.002 122 S CB -0.825 62.367 63.200 -0.014 0.000 0.829 122 S HN 0.813 nan 8.310 nan 0.000 0.467 123 E N 1.484 121.662 120.200 -0.037 0.000 2.038 123 E HA -0.165 4.185 4.350 0.000 0.000 0.195 123 E C 2.312 178.886 176.600 -0.043 0.000 1.000 123 E CA 1.515 57.894 56.400 -0.035 0.000 0.803 123 E CB -0.376 29.302 29.700 -0.037 0.000 0.750 123 E HN 0.731 nan 8.360 nan 0.000 0.448 124 Q N 0.140 119.903 119.800 -0.061 0.000 2.084 124 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 124 Q C 2.116 178.075 176.000 -0.070 0.000 0.978 124 Q CA 1.079 56.838 55.803 -0.075 0.000 0.844 124 Q CB -0.032 28.642 28.738 -0.107 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.426 125 L N -0.338 120.845 121.223 -0.067 0.000 2.056 125 L HA -0.158 4.182 4.340 0.000 0.000 0.207 125 L C 2.444 179.305 176.870 -0.014 0.000 1.078 125 L CA 1.374 56.190 54.840 -0.040 0.000 0.749 125 L CB -0.507 41.542 42.059 -0.016 0.000 0.901 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 T N -0.780 113.766 114.554 -0.015 0.000 2.759 126 T HA -0.184 4.166 4.350 0.000 0.000 0.269 126 T C 1.990 176.684 174.700 -0.011 0.000 1.042 126 T CA 1.692 63.787 62.100 -0.008 0.000 1.140 126 T CB -0.242 68.620 68.868 -0.009 0.000 0.864 126 T HN 0.529 nan 8.240 nan 0.000 0.455 127 S N 0.277 115.966 115.700 -0.019 0.000 2.561 127 S HA 0.283 4.753 4.470 0.000 0.000 0.225 127 S C 1.767 176.357 174.600 -0.017 0.000 0.977 127 S CA 0.745 58.933 58.200 -0.019 0.000 0.926 127 S CB -0.305 62.879 63.200 -0.027 0.000 0.769 127 S HN 0.758 nan 8.310 nan 0.000 0.533 128 G N -0.410 108.381 108.800 -0.015 0.000 2.141 128 G HA2 -0.006 3.954 3.960 0.000 0.000 0.231 128 G HA3 -0.006 3.954 3.960 0.000 0.000 0.231 128 G C 0.262 175.152 174.900 -0.018 0.000 0.984 128 G CA -0.221 44.874 45.100 -0.008 0.000 0.660 128 G HN 1.151 nan 8.290 nan 0.000 0.525 129 G N -1.176 107.598 108.800 -0.043 0.000 2.568 129 G HA2 0.938 4.898 3.960 0.000 0.000 0.313 129 G HA3 0.938 4.898 3.960 0.000 0.000 0.313 129 G C -0.443 174.378 174.900 -0.132 0.000 1.227 129 G CA -0.170 44.888 45.100 -0.071 0.000 0.979 129 G HN 1.733 nan 8.290 nan 0.000 0.486 130 A N 0.419 123.128 122.820 -0.185 0.000 2.604 130 A HA 0.669 4.989 4.320 0.000 0.000 0.285 130 A C -0.404 176.976 177.584 -0.340 0.000 1.095 130 A CA -0.423 51.391 52.037 -0.372 0.000 0.842 130 A CB 0.899 19.537 19.000 -0.605 0.000 1.385 130 A HN 0.753 nan 8.150 nan 0.000 0.404 131 S N 0.793 116.314 115.700 -0.299 0.000 2.451 131 S HA 0.642 5.112 4.470 0.000 0.000 0.301 131 S C -0.119 174.332 174.600 -0.248 0.000 1.116 131 S CA -0.517 57.534 58.200 -0.249 0.000 1.093 131 S CB 1.561 64.656 63.200 -0.176 0.000 1.017 131 S HN 0.669 nan 8.310 nan 0.000 0.482 132 V N 3.739 123.517 119.914 -0.227 0.000 2.417 132 V HA 0.507 4.627 4.120 0.000 0.000 0.291 132 V C -0.382 175.734 176.094 0.036 0.000 1.024 132 V CA -0.634 61.631 62.300 -0.058 0.000 0.861 132 V CB 1.595 33.434 31.823 0.027 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.436 133 V N 3.811 123.813 119.914 0.146 0.000 2.495 133 V HA 0.454 4.574 4.120 0.000 0.000 0.298 133 V C -0.327 175.877 176.094 0.183 0.000 1.031 133 V CA -0.491 61.866 62.300 0.096 0.000 0.871 133 V CB 1.851 33.566 31.823 -0.180 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.432 134 c N 6.435 125.149 118.600 0.191 0.000 2.369 134 c HA 0.751 5.321 4.570 0.000 0.000 0.322 134 c C -0.866 173.265 174.090 0.069 0.000 1.258 134 c CA -0.606 55.764 56.329 0.068 0.000 1.487 134 c CB -0.106 42.370 42.510 -0.057 0.000 2.165 134 c HN 0.661 nan 8.230 nan 0.000 0.483 135 F N 6.002 126.067 119.950 0.192 0.000 2.436 135 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 135 F C -0.102 175.758 175.800 0.099 0.000 1.113 135 F CA -1.114 56.976 58.000 0.149 0.000 1.022 135 F CB 1.406 40.526 39.000 0.201 0.000 1.128 135 F HN 0.274 nan 8.300 nan 0.000 0.466 136 L N 4.842 126.247 121.223 0.303 0.000 2.313 136 L HA 0.400 4.740 4.340 0.000 0.000 0.273 136 L C -0.488 176.602 176.870 0.367 0.000 1.028 136 L CA -0.408 54.567 54.840 0.225 0.000 0.871 136 L CB 0.218 42.323 42.059 0.076 0.000 1.242 136 L HN 0.372 nan 8.230 nan 0.000 0.434 137 N N 2.547 121.414 118.700 0.279 0.000 2.399 137 N HA 0.366 5.106 4.740 0.000 0.000 0.295 137 N C -0.312 175.305 175.510 0.178 0.000 1.048 137 N CA -0.695 52.469 53.050 0.190 0.000 0.886 137 N CB 1.121 39.663 38.487 0.091 0.000 1.185 137 N HN 0.418 nan 8.380 nan 0.000 0.487 138 N N -0.046 118.675 118.700 0.035 0.000 2.753 138 N HA -0.190 4.550 4.740 0.000 0.000 0.252 138 N C -1.336 174.215 175.510 0.067 0.000 1.071 138 N CA 0.474 53.511 53.050 -0.022 0.000 0.690 138 N CB -1.646 36.847 38.487 0.010 0.000 0.906 138 N HN 0.492 nan 8.380 nan 0.000 0.552 139 F N -1.828 118.160 119.950 0.064 0.000 2.541 139 F HA 0.853 5.379 4.527 -0.000 0.000 0.331 139 F C -0.223 175.723 175.800 0.243 0.000 1.057 139 F CA -1.398 56.611 58.000 0.015 0.000 0.975 139 F CB 1.184 39.995 39.000 -0.314 0.000 1.246 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 2.187 122.723 120.300 0.393 0.000 2.482 140 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 140 Y C -2.930 173.279 175.900 0.515 0.000 1.091 140 Y CA -2.398 55.954 58.100 0.421 0.000 1.027 140 Y CB 2.516 41.122 38.460 0.242 0.000 1.306 140 Y HN 0.510 nan 8.280 nan 0.000 0.446 141 P HA 0.127 nan 4.420 nan 0.000 0.279 141 P C -0.203 177.020 177.300 -0.128 0.000 1.282 141 P CA -0.172 62.395 63.100 -0.889 0.000 0.788 141 P CB 1.089 32.409 31.700 -0.633 0.000 1.139 142 K N -0.689 119.421 120.400 -0.483 0.000 2.160 142 K HA -0.134 4.186 4.320 0.000 0.000 0.206 142 K C -0.076 176.538 176.600 0.024 0.000 1.047 142 K CA 1.326 57.309 56.287 -0.506 0.000 0.930 142 K CB -0.795 31.072 32.500 -1.056 0.000 0.720 142 K HN 0.238 nan 8.250 nan 0.000 0.450 143 D N 1.186 121.555 120.400 -0.051 0.000 2.383 143 D HA 0.309 4.949 4.640 0.000 0.000 0.252 143 D C -0.471 175.869 176.300 0.068 0.000 1.166 143 D CA 0.259 54.239 54.000 -0.034 0.000 0.879 143 D CB 0.957 41.693 40.800 -0.107 0.000 1.164 143 D HN 0.307 nan 8.370 nan 0.000 0.462 144 I N 1.645 122.249 120.570 0.056 0.000 2.984 144 I HA 0.286 4.456 4.170 0.000 0.000 0.303 144 I C -1.658 174.486 176.117 0.045 0.000 1.381 144 I CA -0.679 60.619 61.300 -0.003 0.000 0.988 144 I CB 2.100 39.900 38.000 -0.334 0.000 1.307 144 I HN 0.186 nan 8.210 nan 0.000 0.460 145 N N 3.872 122.573 118.700 0.002 0.000 2.225 145 N HA 0.616 5.356 4.740 0.000 0.000 0.298 145 N C -2.131 173.369 175.510 -0.016 0.000 1.076 145 N CA -0.470 52.600 53.050 0.033 0.000 0.792 145 N CB 2.880 41.379 38.487 0.020 0.000 1.498 145 N HN 0.349 nan 8.380 nan 0.000 0.474 146 V N 2.732 122.648 119.914 0.003 0.000 2.604 146 V HA 0.500 4.620 4.120 0.000 0.000 0.305 146 V C -0.949 175.110 176.094 -0.059 0.000 1.043 146 V CA -0.507 61.744 62.300 -0.082 0.000 0.888 146 V CB 1.633 33.394 31.823 -0.104 0.000 0.995 146 V HN 0.616 nan 8.190 nan 0.000 0.429 147 K N 5.433 125.751 120.400 -0.137 0.000 2.345 147 K HA 0.416 4.736 4.320 0.000 0.000 0.255 147 K C -1.794 174.709 176.600 -0.161 0.000 0.934 147 K CA -0.575 55.675 56.287 -0.062 0.000 0.801 147 K CB 1.560 34.042 32.500 -0.030 0.000 1.137 147 K HN 0.713 nan 8.250 nan 0.000 0.424 148 W N 3.049 124.351 121.300 0.005 0.000 2.496 148 W HA 0.398 5.058 4.660 -0.000 0.000 0.327 148 W C -0.072 176.434 176.519 -0.022 0.000 1.086 148 W CA -0.478 56.870 57.345 0.005 0.000 1.222 148 W CB 1.365 30.839 29.460 0.023 0.000 1.304 148 W HN 0.264 nan 8.180 nan 0.000 0.547 149 K N 3.494 124.027 120.400 0.222 0.000 2.378 149 K HA 0.591 4.911 4.320 0.000 0.000 0.252 149 K C -1.067 175.537 176.600 0.007 0.000 0.931 149 K CA -0.853 55.478 56.287 0.072 0.000 0.794 149 K CB 2.241 34.737 32.500 -0.008 0.000 1.181 149 K HN 0.324 nan 8.250 nan 0.000 0.425 150 I N 2.619 123.114 120.570 -0.126 0.000 2.389 150 I HA 0.107 4.277 4.170 0.000 0.000 0.288 150 I C -0.555 175.359 176.117 -0.337 0.000 0.999 150 I CA -0.477 60.601 61.300 -0.370 0.000 1.129 150 I CB 1.563 39.279 38.000 -0.472 0.000 1.288 150 I HN 0.678 nan 8.210 nan 0.000 0.444 151 D N 5.414 125.605 120.400 -0.347 0.000 2.708 151 D HA -0.203 4.437 4.640 0.000 0.000 0.236 151 D C 1.178 177.402 176.300 -0.127 0.000 1.146 151 D CA 1.683 55.566 54.000 -0.195 0.000 0.662 151 D CB -0.941 39.798 40.800 -0.102 0.000 1.059 151 D HN 1.136 nan 8.370 nan 0.000 0.428 152 G N -1.633 107.094 108.800 -0.122 0.000 2.205 152 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 152 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 152 G C 0.441 175.304 174.900 -0.062 0.000 0.980 152 G CA 0.557 45.610 45.100 -0.078 0.000 0.632 152 G HN 0.600 nan 8.290 nan 0.000 0.533 153 S N 0.453 116.108 115.700 -0.075 0.000 2.480 153 S HA 0.494 4.964 4.470 0.000 0.000 0.286 153 S C 0.111 174.689 174.600 -0.038 0.000 1.180 153 S CA -0.455 57.713 58.200 -0.053 0.000 1.075 153 S CB 1.957 65.121 63.200 -0.060 0.000 0.996 153 S HN 0.504 nan 8.310 nan 0.000 0.487 154 E N 1.655 121.849 120.200 -0.010 0.000 2.415 154 E HA 0.078 4.428 4.350 0.000 0.000 0.263 154 E C -0.132 176.484 176.600 0.028 0.000 0.995 154 E CA -0.147 56.266 56.400 0.022 0.000 0.915 154 E CB 0.454 30.168 29.700 0.023 0.000 0.951 154 E HN 0.306 nan 8.360 nan 0.000 0.449 155 R N 3.277 123.821 120.500 0.072 0.000 2.439 155 R HA 0.161 4.501 4.340 0.000 0.000 0.310 155 R C -0.177 176.178 176.300 0.093 0.000 0.955 155 R CA -0.024 56.110 56.100 0.058 0.000 0.853 155 R CB 0.977 31.303 30.300 0.044 0.000 1.171 155 R HN 0.665 nan 8.270 nan 0.000 0.449 156 Q N 1.639 121.472 119.800 0.054 0.000 2.471 156 Q HA 0.279 4.619 4.340 0.000 0.000 0.241 156 Q C -0.255 175.763 176.000 0.031 0.000 0.886 156 Q CA 0.011 55.852 55.803 0.064 0.000 0.953 156 Q CB 0.430 29.204 28.738 0.060 0.000 1.108 156 Q HN 0.473 nan 8.270 nan 0.000 0.575 157 N N 0.035 118.741 118.700 0.009 0.000 2.530 157 N HA 0.310 5.050 4.740 0.000 0.000 0.277 157 N C 0.433 175.920 175.510 -0.038 0.000 1.168 157 N CA 1.151 54.198 53.050 -0.004 0.000 0.979 157 N CB 1.240 39.728 38.487 0.002 0.000 1.141 157 N HN 0.367 nan 8.380 nan 0.000 0.459 158 G N -0.616 108.159 108.800 -0.042 0.000 2.157 158 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 158 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 158 G C -0.434 174.391 174.900 -0.125 0.000 0.979 158 G CA 0.100 45.154 45.100 -0.078 0.000 0.650 158 G HN 0.457 nan 8.290 nan 0.000 0.529 159 V N 1.819 121.678 119.914 -0.092 0.000 2.394 159 V HA 0.665 4.785 4.120 0.000 0.000 0.282 159 V C 0.502 176.590 176.094 -0.010 0.000 1.031 159 V CA -0.520 61.724 62.300 -0.094 0.000 0.881 159 V CB 1.619 33.433 31.823 -0.015 0.000 0.982 159 V HN 0.291 nan 8.190 nan 0.000 0.451 160 L N 5.379 126.592 121.223 -0.016 0.000 2.356 160 L HA 0.570 4.910 4.340 0.000 0.000 0.277 160 L C -0.443 176.411 176.870 -0.028 0.000 0.996 160 L CA -0.404 54.437 54.840 0.001 0.000 0.822 160 L CB 1.908 43.962 42.059 -0.009 0.000 1.256 160 L HN 0.653 nan 8.230 nan 0.000 0.413 161 N N 1.323 119.968 118.700 -0.091 0.000 2.314 161 N HA 0.550 5.290 4.740 0.000 0.000 0.304 161 N C -1.140 174.005 175.510 -0.608 0.000 1.073 161 N CA -0.421 52.392 53.050 -0.394 0.000 0.822 161 N CB 2.344 40.500 38.487 -0.551 0.000 1.280 161 N HN 0.357 nan 8.380 nan 0.000 0.489 162 S N 1.125 116.403 115.700 -0.705 0.000 2.547 162 S HA 0.489 4.959 4.470 0.000 0.000 0.281 162 S C -1.718 172.637 174.600 -0.409 0.000 1.118 162 S CA -0.670 57.300 58.200 -0.383 0.000 0.947 162 S CB 0.747 63.905 63.200 -0.071 0.000 1.053 162 S HN 0.457 nan 8.310 nan 0.000 0.482 163 W N 3.399 124.780 121.300 0.135 0.000 2.573 163 W HA 0.321 4.981 4.660 0.000 0.000 0.326 163 W C 0.604 177.202 176.519 0.131 0.000 1.049 163 W CA -0.843 56.595 57.345 0.155 0.000 1.220 163 W CB 1.463 31.012 29.460 0.149 0.000 1.373 163 W HN 0.735 nan 8.180 nan 0.000 0.507 164 T N -0.980 113.750 114.554 0.292 0.000 2.813 164 T HA 0.103 4.453 4.350 0.000 0.000 0.297 164 T C 0.155 175.011 174.700 0.260 0.000 1.036 164 T CA -0.584 61.635 62.100 0.198 0.000 1.044 164 T CB 1.222 70.141 68.868 0.085 0.000 0.993 164 T HN 0.179 nan 8.240 nan 0.000 0.535 165 D N 0.749 121.255 120.400 0.177 0.000 2.360 165 D HA 0.101 4.741 4.640 0.000 0.000 0.242 165 D C 0.444 176.762 176.300 0.030 0.000 1.184 165 D CA -0.191 53.911 54.000 0.171 0.000 0.930 165 D CB 0.427 41.293 40.800 0.111 0.000 1.161 165 D HN 0.698 nan 8.370 nan 0.000 0.447 166 Q N 0.766 120.521 119.800 -0.074 0.000 2.286 166 Q HA -0.069 4.271 4.340 0.000 0.000 0.290 166 Q C -0.630 175.218 176.000 -0.254 0.000 1.049 166 Q CA 0.133 55.636 55.803 -0.500 0.000 0.923 166 Q CB 0.451 28.956 28.738 -0.388 0.000 1.183 166 Q HN 0.290 nan 8.270 nan 0.000 0.383 167 D N 1.379 121.606 120.400 -0.288 0.000 2.390 167 D HA 0.020 4.660 4.640 0.000 0.000 0.249 167 D C 0.198 176.435 176.300 -0.106 0.000 1.144 167 D CA 0.225 54.131 54.000 -0.156 0.000 0.880 167 D CB 0.898 41.607 40.800 -0.151 0.000 1.182 167 D HN 0.508 nan 8.370 nan 0.000 0.451 168 S N 2.483 118.148 115.700 -0.059 0.000 2.507 168 S HA -0.070 4.400 4.470 0.000 0.000 0.235 168 S C 1.350 175.933 174.600 -0.029 0.000 0.988 168 S CA 0.646 58.829 58.200 -0.029 0.000 0.944 168 S CB 0.062 63.257 63.200 -0.008 0.000 0.762 168 S HN 0.425 nan 8.310 nan 0.000 0.526 169 K N 1.154 121.528 120.400 -0.043 0.000 2.240 169 K HA 0.063 4.383 4.320 0.000 0.000 0.202 169 K C 1.126 177.698 176.600 -0.046 0.000 1.053 169 K CA 1.097 57.362 56.287 -0.037 0.000 0.973 169 K CB 0.246 32.726 32.500 -0.033 0.000 0.924 169 K HN 0.288 nan 8.250 nan 0.000 0.477 170 D N -1.730 118.632 120.400 -0.064 0.000 2.469 170 D HA 0.116 4.756 4.640 0.000 0.000 0.213 170 D C -0.438 175.804 176.300 -0.096 0.000 1.135 170 D CA 0.086 54.045 54.000 -0.068 0.000 0.834 170 D CB 0.479 41.247 40.800 -0.054 0.000 1.009 170 D HN -0.063 nan 8.370 nan 0.000 0.507 171 S N -0.766 114.861 115.700 -0.122 0.000 3.476 171 S HA -0.180 4.290 4.470 0.000 0.000 0.309 171 S C 0.624 175.115 174.600 -0.182 0.000 1.222 171 S CA 1.108 59.213 58.200 -0.158 0.000 0.922 171 S CB -2.698 60.417 63.200 -0.142 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.307 113.127 114.554 -0.200 0.000 2.897 172 T HA 0.741 5.091 4.350 0.000 0.000 0.278 172 T C -0.281 174.104 174.700 -0.524 0.000 0.981 172 T CA -0.582 61.405 62.100 -0.189 0.000 0.973 172 T CB 0.931 69.734 68.868 -0.107 0.000 1.092 172 T HN 0.188 nan 8.240 nan 0.000 0.543 173 Y N -0.839 119.222 120.300 -0.399 0.000 2.524 173 Y HA 0.657 5.207 4.550 -0.000 0.000 0.344 173 Y C 0.450 175.768 175.900 -0.972 0.000 1.012 173 Y CA -0.841 56.906 58.100 -0.589 0.000 1.068 173 Y CB 2.663 40.754 38.460 -0.616 0.000 1.249 173 Y HN 0.772 nan 8.280 nan 0.000 0.468 174 S N 2.448 117.985 115.700 -0.273 0.000 2.599 174 S HA 0.715 5.185 4.470 0.000 0.000 0.287 174 S C -1.376 173.384 174.600 0.267 0.000 1.105 174 S CA -0.922 57.277 58.200 -0.002 0.000 0.899 174 S CB 2.019 65.213 63.200 -0.009 0.000 1.100 174 S HN 0.652 nan 8.310 nan 0.000 0.482 175 M N 2.479 122.293 119.600 0.357 0.000 2.378 175 M HA 0.518 4.998 4.480 0.000 0.000 0.289 175 M C -1.450 174.917 176.300 0.112 0.000 1.136 175 M CA -0.385 54.993 55.300 0.131 0.000 0.917 175 M CB 1.870 34.554 32.600 0.141 0.000 1.669 175 M HN 0.753 nan 8.290 nan 0.000 0.461 176 S N 2.386 118.095 115.700 0.016 0.000 2.501 176 S HA 0.764 5.234 4.470 0.000 0.000 0.301 176 S C -0.845 173.769 174.600 0.023 0.000 1.096 176 S CA -0.660 57.655 58.200 0.191 0.000 1.063 176 S CB 1.937 65.317 63.200 0.300 0.000 1.042 176 S HN 0.681 nan 8.310 nan 0.000 0.494 177 S N 1.370 117.148 115.700 0.129 0.000 2.561 177 S HA 0.692 5.162 4.470 0.000 0.000 0.303 177 S C -1.076 173.704 174.600 0.299 0.000 1.110 177 S CA -0.447 57.873 58.200 0.200 0.000 1.034 177 S CB 1.197 64.590 63.200 0.322 0.000 1.010 177 S HN 0.826 nan 8.310 nan 0.000 0.482 178 T N 4.806 119.438 114.554 0.129 0.000 2.812 178 T HA 0.463 4.813 4.350 0.000 0.000 0.282 178 T C -1.061 173.492 174.700 -0.244 0.000 0.990 178 T CA -0.420 61.666 62.100 -0.022 0.000 0.960 178 T CB 1.133 69.974 68.868 -0.045 0.000 0.948 178 T HN 0.516 nan 8.240 nan 0.000 0.438 179 L N 4.001 124.894 121.223 -0.551 0.000 2.276 179 L HA 0.600 4.940 4.340 0.000 0.000 0.286 179 L C -0.378 176.257 176.870 -0.392 0.000 1.024 179 L CA 0.177 54.599 54.840 -0.696 0.000 0.826 179 L CB 0.859 42.115 42.059 -1.339 0.000 1.211 179 L HN 0.562 nan 8.230 nan 0.000 0.422 180 T N 6.607 121.010 114.554 -0.252 0.000 2.779 180 T HA 0.666 5.016 4.350 0.000 0.000 0.280 180 T C -0.254 174.374 174.700 -0.121 0.000 0.987 180 T CA -0.297 61.699 62.100 -0.173 0.000 0.966 180 T CB 0.850 69.642 68.868 -0.126 0.000 0.933 180 T HN 0.469 nan 8.240 nan 0.000 0.442 181 L N 2.049 123.211 121.223 -0.100 0.000 2.301 181 L HA 0.641 4.981 4.340 0.000 0.000 0.264 181 L C 0.918 177.777 176.870 -0.019 0.000 1.016 181 L CA -1.361 53.464 54.840 -0.024 0.000 0.821 181 L CB 1.900 43.992 42.059 0.055 0.000 1.346 181 L HN 0.625 nan 8.230 nan 0.000 0.429 182 T N -3.101 111.466 114.554 0.022 0.000 2.860 182 T HA 0.102 4.452 4.350 0.000 0.000 0.299 182 T C 0.846 175.585 174.700 0.064 0.000 1.045 182 T CA -0.551 61.564 62.100 0.025 0.000 1.071 182 T CB 1.353 70.242 68.868 0.034 0.000 0.985 182 T HN 0.723 nan 8.240 nan 0.000 0.537 183 K N 0.897 121.328 120.400 0.053 0.000 2.063 183 K HA -0.217 4.103 4.320 0.000 0.000 0.208 183 K C 1.911 178.597 176.600 0.143 0.000 1.048 183 K CA 2.067 58.418 56.287 0.108 0.000 0.928 183 K CB -0.410 32.131 32.500 0.068 0.000 0.713 183 K HN 0.861 nan 8.250 nan 0.000 0.442 184 D N 0.382 120.836 120.400 0.090 0.000 2.104 184 D HA -0.269 4.371 4.640 0.000 0.000 0.194 184 D C 1.776 178.133 176.300 0.095 0.000 0.994 184 D CA 1.542 55.587 54.000 0.074 0.000 0.830 184 D CB -0.400 40.427 40.800 0.045 0.000 0.959 184 D HN 0.508 nan 8.370 nan 0.000 0.452 185 E N -0.705 119.571 120.200 0.126 0.000 2.072 185 E HA -0.224 4.126 4.350 0.000 0.000 0.190 185 E C 2.268 179.039 176.600 0.285 0.000 0.982 185 E CA 0.368 56.873 56.400 0.175 0.000 0.803 185 E CB -0.393 29.411 29.700 0.172 0.000 0.755 185 E HN 0.307 nan 8.360 nan 0.000 0.453 186 Y N 1.814 122.206 120.300 0.153 0.000 2.151 186 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 186 Y C 1.597 177.630 175.900 0.221 0.000 1.166 186 Y CA 2.166 60.383 58.100 0.196 0.000 1.163 186 Y CB -0.000 38.484 38.460 0.040 0.000 0.974 186 Y HN 0.097 nan 8.280 nan 0.000 0.511 187 E N -0.544 119.698 120.200 0.070 0.000 2.481 187 E HA -0.040 4.310 4.350 0.000 0.000 0.195 187 E C 1.796 178.346 176.600 -0.083 0.000 1.047 187 E CA 0.043 56.414 56.400 -0.049 0.000 0.867 187 E CB 0.024 29.746 29.700 0.036 0.000 0.858 187 E HN 0.511 nan 8.360 nan 0.000 0.513 188 R N 0.247 120.685 120.500 -0.103 0.000 2.313 188 R HA 0.080 4.420 4.340 0.000 0.000 0.199 188 R C 0.520 176.479 176.300 -0.568 0.000 0.958 188 R CA 0.471 56.392 56.100 -0.298 0.000 1.047 188 R CB 0.257 30.355 30.300 -0.336 0.000 0.955 188 R HN 0.172 nan 8.270 nan 0.000 0.481 189 H N -1.490 117.539 119.070 -0.068 0.000 2.864 189 H HA 0.284 4.840 4.556 0.000 0.000 0.354 189 H C 0.045 175.272 175.328 -0.169 0.000 1.208 189 H CA -0.719 55.245 56.048 -0.140 0.000 1.191 189 H CB 1.805 31.446 29.762 -0.202 0.000 1.889 189 H HN -0.131 nan 8.280 nan 0.000 0.574 190 N N -0.971 117.662 118.700 -0.110 0.000 2.529 190 N HA 0.003 4.743 4.740 0.000 0.000 0.231 190 N C -0.283 175.109 175.510 -0.197 0.000 1.072 190 N CA 0.080 53.068 53.050 -0.104 0.000 0.854 190 N CB 0.932 39.374 38.487 -0.074 0.000 1.465 190 N HN 0.177 nan 8.380 nan 0.000 0.452 191 S N -0.086 115.373 115.700 -0.403 0.000 2.449 191 S HA 0.480 4.950 4.470 0.000 0.000 0.310 191 S C -1.726 172.465 174.600 -0.681 0.000 1.096 191 S CA -0.413 57.550 58.200 -0.396 0.000 1.095 191 S CB 0.127 63.184 63.200 -0.239 0.000 1.007 191 S HN 0.144 nan 8.310 nan 0.000 0.474 192 Y N 2.127 122.184 120.300 -0.404 0.000 2.331 192 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 192 Y C 0.447 176.270 175.900 -0.128 0.000 0.960 192 Y CA -0.673 57.273 58.100 -0.256 0.000 1.130 192 Y CB 2.224 40.441 38.460 -0.405 0.000 1.164 192 Y HN 0.413 nan 8.280 nan 0.000 0.458 193 T N 2.599 117.239 114.554 0.145 0.000 2.881 193 T HA 0.315 4.665 4.350 0.000 0.000 0.290 193 T C -1.322 173.292 174.700 -0.143 0.000 1.000 193 T CA -0.553 61.552 62.100 0.009 0.000 0.978 193 T CB 1.171 70.012 68.868 -0.046 0.000 0.997 193 T HN 0.723 nan 8.240 nan 0.000 0.443 194 c N 4.048 122.419 118.600 -0.382 0.000 2.298 194 c HA 0.588 5.158 4.570 0.000 0.000 0.323 194 c C -0.375 173.475 174.090 -0.400 0.000 1.284 194 c CA -0.433 55.444 56.329 -0.755 0.000 1.577 194 c CB -0.611 41.402 42.510 -0.828 0.000 2.249 194 c HN 0.917 nan 8.230 nan 0.000 0.497 195 E N 4.135 124.122 120.200 -0.355 0.000 2.191 195 E HA 0.567 4.917 4.350 0.000 0.000 0.263 195 E C -0.744 175.745 176.600 -0.185 0.000 0.881 195 E CA -0.291 55.986 56.400 -0.205 0.000 0.757 195 E CB 1.836 31.454 29.700 -0.137 0.000 1.147 195 E HN 0.793 nan 8.360 nan 0.000 0.414 196 A N 2.857 125.588 122.820 -0.148 0.000 2.271 196 A HA 0.476 4.796 4.320 0.000 0.000 0.317 196 A C -0.277 177.257 177.584 -0.083 0.000 1.245 196 A CA -0.506 51.453 52.037 -0.131 0.000 0.857 196 A CB 0.864 19.776 19.000 -0.146 0.000 1.175 196 A HN 0.466 nan 8.150 nan 0.000 0.512 197 T N 3.481 117.998 114.554 -0.063 0.000 2.772 197 T HA 0.450 4.800 4.350 0.000 0.000 0.288 197 T C -0.612 174.093 174.700 0.008 0.000 0.994 197 T CA -0.036 62.048 62.100 -0.028 0.000 0.951 197 T CB 0.056 68.905 68.868 -0.032 0.000 0.933 197 T HN 0.718 nan 8.240 nan 0.000 0.447 198 H N 2.280 121.289 119.070 -0.101 0.000 2.821 198 H HA 0.268 4.824 4.556 0.000 0.000 0.373 198 H C 0.924 176.221 175.328 -0.051 0.000 1.165 198 H CA -0.812 55.173 56.048 -0.105 0.000 1.154 198 H CB 1.841 31.521 29.762 -0.137 0.000 1.765 198 H HN 0.620 nan 8.280 nan 0.000 0.549 199 K N 0.631 120.695 120.400 -0.561 0.000 2.281 199 K HA -0.118 4.202 4.320 0.000 0.000 0.203 199 K C 1.181 177.686 176.600 -0.158 0.000 1.046 199 K CA 2.037 58.134 56.287 -0.316 0.000 0.938 199 K CB -0.247 32.054 32.500 -0.330 0.000 0.737 199 K HN 0.506 nan 8.250 nan 0.000 0.458 200 T N -2.139 112.367 114.554 -0.079 0.000 3.077 200 T HA -0.041 4.309 4.350 0.000 0.000 0.269 200 T C 0.731 175.469 174.700 0.063 0.000 1.146 200 T CA 0.489 62.641 62.100 0.088 0.000 1.091 200 T CB -0.054 68.970 68.868 0.259 0.000 0.892 200 T HN 0.226 nan 8.240 nan 0.000 0.533 201 S N -0.274 115.447 115.700 0.035 0.000 2.537 201 S HA 0.443 4.913 4.470 0.000 0.000 0.271 201 S C 0.948 175.548 174.600 0.001 0.000 1.148 201 S CA -0.084 58.129 58.200 0.022 0.000 0.868 201 S CB 1.495 64.715 63.200 0.033 0.000 1.115 201 S HN 0.347 nan 8.310 nan 0.000 0.461 202 T N 0.545 115.097 114.554 -0.002 0.000 2.985 202 T HA 0.163 4.513 4.350 0.000 0.000 0.266 202 T C 0.726 175.420 174.700 -0.010 0.000 1.076 202 T CA 0.543 62.637 62.100 -0.010 0.000 1.135 202 T CB -0.231 68.632 68.868 -0.008 0.000 0.890 202 T HN 0.375 nan 8.240 nan 0.000 0.480 203 S N 3.618 119.315 115.700 -0.006 0.000 2.525 203 S HA 0.484 4.954 4.470 0.000 0.000 0.278 203 S C -2.346 172.247 174.600 -0.012 0.000 1.234 203 S CA -1.220 56.974 58.200 -0.010 0.000 1.058 203 S CB 1.130 64.326 63.200 -0.007 0.000 0.983 203 S HN 0.376 nan 8.310 nan 0.000 0.495 204 P HA 0.241 nan 4.420 nan 0.000 0.272 204 P C -0.788 176.492 177.300 -0.034 0.000 1.223 204 P CA -0.284 62.796 63.100 -0.033 0.000 0.784 204 P CB 0.472 32.144 31.700 -0.047 0.000 0.923 205 I N 1.516 122.060 120.570 -0.042 0.000 2.342 205 I HA 0.243 4.413 4.170 0.000 0.000 0.291 205 I C 0.075 176.151 176.117 -0.068 0.000 1.010 205 I CA -0.739 60.535 61.300 -0.043 0.000 1.308 205 I CB 1.311 39.289 38.000 -0.038 0.000 1.400 205 I HN -0.003 nan 8.210 nan 0.000 0.488 206 V N 6.933 126.810 119.914 -0.062 0.000 2.604 206 V HA 0.536 4.656 4.120 0.000 0.000 0.305 206 V C -0.223 175.830 176.094 -0.067 0.000 1.043 206 V CA -0.817 61.436 62.300 -0.079 0.000 0.888 206 V CB 2.139 33.923 31.823 -0.065 0.000 0.995 206 V HN 0.575 nan 8.190 nan 0.000 0.429 207 K N 2.614 122.964 120.400 -0.085 0.000 2.464 207 K HA 0.795 5.115 4.320 0.000 0.000 0.253 207 K C -0.680 175.906 176.600 -0.022 0.000 0.933 207 K CA -0.413 55.843 56.287 -0.052 0.000 0.801 207 K CB 2.372 34.831 32.500 -0.068 0.000 1.271 207 K HN 0.934 nan 8.250 nan 0.000 0.430 208 S N 0.964 116.687 115.700 0.038 0.000 2.638 208 S HA 0.862 5.332 4.470 0.000 0.000 0.274 208 S C -1.012 173.712 174.600 0.208 0.000 1.157 208 S CA -0.866 57.380 58.200 0.077 0.000 0.826 208 S CB 1.402 64.597 63.200 -0.008 0.000 1.139 208 S HN 0.515 nan 8.310 nan 0.000 0.474 209 F N -0.490 119.526 119.950 0.110 0.000 2.668 209 F HA 0.673 5.200 4.527 -0.000 0.000 0.309 209 F C -1.178 174.715 175.800 0.156 0.000 1.117 209 F CA -0.954 57.110 58.000 0.106 0.000 0.951 209 F CB 1.274 40.333 39.000 0.097 0.000 1.323 209 F HN 0.672 nan 8.300 nan 0.000 0.451 210 N N 2.528 121.329 118.700 0.169 0.000 2.421 210 N HA 0.313 5.053 4.740 0.000 0.000 0.285 210 N C -0.586 175.093 175.510 0.282 0.000 1.027 210 N CA -0.461 52.644 53.050 0.093 0.000 0.918 210 N CB 2.024 40.547 38.487 0.060 0.000 1.152 210 N HN 0.937 nan 8.380 nan 0.000 0.485 211 R N 0.000 120.641 120.500 0.235 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.262 56.100 0.270 0.000 0.921 211 R CB 0.000 30.343 30.300 0.071 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535