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 2f3t_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRXXXXD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 Q N 0.102 119.874 119.800 -0.046 0.000 2.418 3 Q HA 0.535 4.875 4.340 -0.001 0.000 0.240 3 Q C -0.193 175.737 176.000 -0.116 0.000 0.859 3 Q CA 0.583 56.328 55.803 -0.098 0.000 0.916 3 Q CB 1.173 29.809 28.738 -0.169 0.000 1.448 3 Q HN 1.080 nan 8.270 nan 0.000 0.439 4 G N 1.287 110.037 108.800 -0.083 0.000 2.488 4 G HA2 0.642 4.602 3.960 -0.001 0.000 0.318 4 G HA3 0.642 4.602 3.960 -0.001 0.000 0.318 4 G C -0.652 174.181 174.900 -0.112 0.000 1.188 4 G CA -0.376 44.690 45.100 -0.056 0.000 0.944 4 G HN 0.482 nan 8.290 nan 0.000 0.495 5 T N -0.023 114.477 114.554 -0.091 0.000 2.928 5 T HA 0.415 4.765 4.350 -0.001 0.000 0.284 5 T C -0.591 173.948 174.700 -0.269 0.000 1.008 5 T CA -0.147 61.818 62.100 -0.226 0.000 1.057 5 T CB 1.479 70.138 68.868 -0.348 0.000 1.018 5 T HN 0.334 nan 8.240 nan 0.000 0.493 6 L N 3.447 124.463 121.223 -0.345 0.000 2.287 6 L HA 0.497 4.837 4.340 -0.001 0.000 0.287 6 L C -1.674 174.909 176.870 -0.479 0.000 1.022 6 L CA -0.613 54.065 54.840 -0.270 0.000 0.814 6 L CB 0.352 42.343 42.059 -0.114 0.000 1.217 6 L HN 0.579 nan 8.230 nan 0.000 0.420 7 Y N 5.798 125.910 120.300 -0.313 0.000 2.353 7 Y HA 0.488 5.038 4.550 -0.001 0.000 0.340 7 Y C 0.072 175.850 175.900 -0.204 0.000 0.972 7 Y CA -0.457 57.416 58.100 -0.379 0.000 1.157 7 Y CB 1.098 38.993 38.460 -0.942 0.000 1.157 7 Y HN 0.423 nan 8.280 nan 0.000 0.495 8 I N 5.016 125.635 120.570 0.081 0.000 2.312 8 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 8 I C -0.745 175.524 176.117 0.252 0.000 1.031 8 I CA -0.634 60.755 61.300 0.148 0.000 1.293 8 I CB 0.574 38.660 38.000 0.142 0.000 1.403 8 I HN 0.250 nan 8.210 nan 0.000 0.484 9 V N 5.587 125.630 119.914 0.215 0.000 2.417 9 V HA 0.492 4.612 4.120 -0.001 0.000 0.291 9 V C -0.076 176.092 176.094 0.123 0.000 1.024 9 V CA -0.299 62.112 62.300 0.186 0.000 0.861 9 V CB 1.640 33.566 31.823 0.172 0.000 0.985 9 V HN 0.777 nan 8.190 nan 0.000 0.436 10 S N 2.537 118.238 115.700 0.001 0.000 2.569 10 S HA 0.984 5.454 4.470 -0.001 0.000 0.280 10 S C -0.460 173.746 174.600 -0.656 0.000 1.111 10 S CA -0.437 57.687 58.200 -0.127 0.000 0.887 10 S CB 2.179 65.478 63.200 0.165 0.000 1.095 10 S HN 1.326 nan 8.310 nan 0.000 0.476 11 A N 2.194 124.693 122.820 -0.536 0.000 2.590 11 A HA 0.781 5.101 4.320 -0.001 0.000 0.294 11 A C -3.300 174.135 177.584 -0.248 0.000 1.046 11 A CA -1.252 50.356 52.037 -0.714 0.000 0.684 11 A CB 0.757 19.460 19.000 -0.495 0.000 1.279 11 A HN 0.513 nan 8.150 nan 0.000 0.415 12 P HA 0.229 nan 4.420 nan 0.000 0.275 12 P C 0.225 177.516 177.300 -0.014 0.000 1.228 12 P CA 0.136 63.246 63.100 0.017 0.000 0.786 12 P CB 1.198 32.941 31.700 0.071 0.000 0.927 13 S N 1.317 117.024 115.700 0.013 0.000 2.575 13 S HA 0.306 4.776 4.470 -0.001 0.000 0.295 13 S C 1.246 175.846 174.600 0.000 0.000 1.267 13 S CA 1.215 59.417 58.200 0.003 0.000 1.074 13 S CB -1.473 61.735 63.200 0.014 0.000 0.829 13 S HN 0.906 nan 8.310 nan 0.000 0.497 14 G N 2.706 111.502 108.800 -0.007 0.000 2.151 14 G HA2 0.040 4.000 3.960 -0.001 0.000 0.156 14 G HA3 0.040 4.000 3.960 -0.001 0.000 0.156 14 G C 0.283 175.180 174.900 -0.005 0.000 1.017 14 G CA -0.072 45.027 45.100 -0.002 0.000 0.686 14 G HN 1.337 nan 8.290 nan 0.000 0.503 15 A N -1.056 121.754 122.820 -0.017 0.000 2.427 15 A HA 0.707 5.027 4.320 -0.001 0.000 0.225 15 A C 2.204 179.789 177.584 0.002 0.000 1.257 15 A CA 1.760 53.783 52.037 -0.023 0.000 0.985 15 A CB 0.184 19.138 19.000 -0.077 0.000 1.136 15 A HN 2.295 nan 8.150 nan 0.000 0.538 16 G N 0.547 109.355 108.800 0.014 0.000 2.179 16 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.220 16 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.220 16 G C 1.039 175.961 174.900 0.036 0.000 0.990 16 G CA 1.062 46.202 45.100 0.068 0.000 0.646 16 G HN 0.603 nan 8.290 nan 0.000 0.517 17 K N 1.006 121.390 120.400 -0.027 0.000 2.117 17 K HA -0.263 4.057 4.320 -0.001 0.000 0.215 17 K C 2.510 179.104 176.600 -0.010 0.000 1.053 17 K CA 2.623 58.883 56.287 -0.045 0.000 0.935 17 K CB -0.440 32.011 32.500 -0.081 0.000 0.719 17 K HN 0.473 nan 8.250 nan 0.000 0.460 18 S N 0.543 116.243 115.700 -0.000 0.000 2.363 18 S HA -0.148 4.321 4.470 -0.001 0.000 0.218 18 S C 2.085 176.697 174.600 0.020 0.000 1.035 18 S CA 1.729 59.932 58.200 0.004 0.000 1.043 18 S CB -0.539 62.661 63.200 0.001 0.000 0.986 18 S HN 0.426 nan 8.310 nan 0.000 0.423 19 S N 2.294 118.029 115.700 0.060 0.000 2.365 19 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 19 S C 1.901 176.615 174.600 0.191 0.000 1.039 19 S CA 1.252 59.523 58.200 0.118 0.000 1.033 19 S CB -0.747 62.544 63.200 0.153 0.000 0.887 19 S HN 0.302 nan 8.310 nan 0.000 0.447 20 L N 0.987 122.304 121.223 0.157 0.000 2.012 20 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 20 L C 2.325 179.136 176.870 -0.099 0.000 1.073 20 L CA 1.358 56.179 54.840 -0.031 0.000 0.748 20 L CB -0.634 41.340 42.059 -0.141 0.000 0.891 20 L HN 0.309 nan 8.230 nan 0.000 0.431 21 I N -1.011 119.502 120.570 -0.095 0.000 2.286 21 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 21 I C 2.727 178.734 176.117 -0.184 0.000 1.115 21 I CA 0.895 62.082 61.300 -0.188 0.000 1.392 21 I CB -0.369 37.568 38.000 -0.104 0.000 1.065 21 I HN 0.396 nan 8.210 nan 0.000 0.418 22 Q N 0.893 120.639 119.800 -0.090 0.000 2.002 22 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 22 Q C 2.541 178.495 176.000 -0.077 0.000 0.988 22 Q CA 2.043 57.800 55.803 -0.076 0.000 0.843 22 Q CB -0.568 28.152 28.738 -0.030 0.000 0.908 22 Q HN 0.556 nan 8.270 nan 0.000 0.420 23 A N 1.062 123.873 122.820 -0.016 0.000 1.948 23 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 23 A C 2.186 179.715 177.584 -0.092 0.000 1.177 23 A CA 1.606 53.644 52.037 0.002 0.000 0.636 23 A CB -0.785 18.300 19.000 0.142 0.000 0.815 23 A HN 0.341 nan 8.150 nan 0.000 0.449 24 L N -0.393 120.725 121.223 -0.176 0.000 2.017 24 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 24 L C 2.257 178.977 176.870 -0.251 0.000 1.073 24 L CA 1.760 56.444 54.840 -0.260 0.000 0.745 24 L CB -0.319 41.480 42.059 -0.433 0.000 0.894 24 L HN 0.407 nan 8.230 nan 0.000 0.432 25 L N -0.776 120.295 121.223 -0.253 0.000 2.275 25 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 25 L C 2.352 179.133 176.870 -0.149 0.000 1.119 25 L CA 0.981 55.694 54.840 -0.211 0.000 0.790 25 L CB -0.507 41.434 42.059 -0.198 0.000 0.919 25 L HN 0.275 nan 8.230 nan 0.000 0.443 26 K N -0.443 119.885 120.400 -0.121 0.000 2.365 26 K HA -0.069 4.251 4.320 -0.001 0.000 0.199 26 K C 1.377 177.926 176.600 -0.085 0.000 1.045 26 K CA 1.456 57.690 56.287 -0.088 0.000 0.962 26 K CB -0.030 32.433 32.500 -0.062 0.000 0.759 26 K HN 0.371 nan 8.250 nan 0.000 0.469 27 T N -2.497 111.995 114.554 -0.103 0.000 3.228 27 T HA 0.197 4.547 4.350 -0.001 0.000 0.278 27 T C -0.187 174.444 174.700 -0.115 0.000 1.014 27 T CA -0.573 61.471 62.100 -0.094 0.000 0.904 27 T CB 0.342 69.159 68.868 -0.084 0.000 1.110 27 T HN -0.170 nan 8.240 nan 0.000 0.541 28 Q N 2.657 122.373 119.800 -0.139 0.000 2.304 28 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 28 Q C -2.837 173.042 176.000 -0.202 0.000 1.035 28 Q CA -1.900 53.802 55.803 -0.167 0.000 0.781 28 Q CB 2.596 31.229 28.738 -0.174 0.000 1.261 28 Q HN 0.164 nan 8.270 nan 0.000 0.444 29 P HA 0.050 nan 4.420 nan 0.000 0.272 29 P C 0.256 177.323 177.300 -0.388 0.000 1.223 29 P CA -0.113 62.743 63.100 -0.407 0.000 0.784 29 P CB 0.991 32.228 31.700 -0.772 0.000 0.923 30 L N 1.165 122.242 121.223 -0.243 0.000 2.265 30 L HA -0.177 4.163 4.340 -0.001 0.000 0.215 30 L C 2.046 178.883 176.870 -0.054 0.000 1.117 30 L CA 1.418 56.192 54.840 -0.109 0.000 0.782 30 L CB -0.873 41.174 42.059 -0.020 0.000 0.914 30 L HN 0.514 nan 8.230 nan 0.000 0.441 31 Y N -3.503 116.802 120.300 0.008 0.000 2.490 31 Y HA 0.193 4.743 4.550 -0.000 0.000 0.281 31 Y C 1.280 177.190 175.900 0.016 0.000 1.174 31 Y CA -0.339 57.768 58.100 0.012 0.000 1.295 31 Y CB -0.457 38.008 38.460 0.008 0.000 1.062 31 Y HN 0.004 nan 8.280 nan 0.000 0.522 32 D N -0.059 120.251 120.400 -0.150 0.000 3.084 32 D HA 0.156 4.796 4.640 -0.001 0.000 0.294 32 D C -0.216 176.083 176.300 -0.002 0.000 1.165 32 D CA 1.217 55.182 54.000 -0.058 0.000 1.008 32 D CB 0.501 41.198 40.800 -0.172 0.000 1.266 32 D HN 0.093 nan 8.370 nan 0.000 0.449 33 T N 1.130 115.659 114.554 -0.043 0.000 2.985 33 T HA 0.438 4.788 4.350 -0.001 0.000 0.315 33 T C -0.549 174.153 174.700 0.003 0.000 1.001 33 T CA -0.581 61.540 62.100 0.035 0.000 1.016 33 T CB 2.142 71.018 68.868 0.014 0.000 0.993 33 T HN -0.133 nan 8.240 nan 0.000 0.454 34 Q N 1.042 120.877 119.800 0.059 0.000 2.252 34 Q HA 0.805 5.145 4.340 -0.001 0.000 0.256 34 Q C -0.675 175.367 176.000 0.069 0.000 1.020 34 Q CA -0.979 54.837 55.803 0.023 0.000 0.913 34 Q CB 2.379 31.131 28.738 0.023 0.000 1.286 34 Q HN 0.417 nan 8.270 nan 0.000 0.480 35 V N -0.050 119.870 119.914 0.010 0.000 2.881 35 V HA 0.350 4.470 4.120 -0.001 0.000 0.316 35 V C -0.575 175.520 176.094 0.000 0.000 1.070 35 V CA -0.365 61.953 62.300 0.030 0.000 0.976 35 V CB 2.131 33.929 31.823 -0.042 0.000 1.038 35 V HN 0.796 nan 8.190 nan 0.000 0.446 36 S N 3.374 119.088 115.700 0.024 0.000 2.510 36 S HA 0.330 4.800 4.470 -0.001 0.000 0.279 36 S C -0.505 174.048 174.600 -0.079 0.000 1.284 36 S CA -0.458 57.742 58.200 0.001 0.000 1.059 36 S CB 0.356 63.581 63.200 0.042 0.000 0.901 36 S HN 0.616 nan 8.310 nan 0.000 0.491 37 V N 6.111 125.941 119.914 -0.139 0.000 2.406 37 V HA 0.305 4.425 4.120 -0.001 0.000 0.272 37 V C 0.511 176.521 176.094 -0.141 0.000 1.043 37 V CA -0.480 61.639 62.300 -0.302 0.000 0.915 37 V CB 1.055 32.497 31.823 -0.636 0.000 0.988 37 V HN 0.904 nan 8.190 nan 0.000 0.466 38 S N 3.194 118.866 115.700 -0.047 0.000 2.632 38 S HA 0.504 4.973 4.470 -0.001 0.000 0.271 38 S C -0.395 174.487 174.600 0.470 0.000 1.260 38 S CA -0.498 57.853 58.200 0.252 0.000 1.010 38 S CB 0.658 64.055 63.200 0.328 0.000 0.965 38 S HN 0.769 nan 8.310 nan 0.000 0.534 39 H N 0.623 119.900 119.070 0.346 0.000 2.487 39 H HA 0.662 5.218 4.556 -0.001 0.000 0.333 39 H C 0.321 175.849 175.328 0.335 0.000 1.114 39 H CA 0.207 56.486 56.048 0.384 0.000 1.310 39 H CB 1.405 31.422 29.762 0.425 0.000 1.462 39 H HN 0.492 nan 8.280 nan 0.000 0.516 40 T N -0.016 114.686 114.554 0.247 0.000 2.868 40 T HA 0.271 4.620 4.350 -0.001 0.000 0.306 40 T C 0.741 175.439 174.700 -0.003 0.000 1.224 40 T CA -0.125 61.894 62.100 -0.134 0.000 1.012 40 T CB 0.871 69.313 68.868 -0.710 0.000 1.221 40 T HN 0.736 nan 8.240 nan 0.000 0.499 41 T N -0.034 114.421 114.554 -0.165 0.000 3.040 41 T HA 0.230 4.580 4.350 -0.001 0.000 0.250 41 T C 0.824 175.528 174.700 0.007 0.000 1.058 41 T CA -0.317 61.784 62.100 0.001 0.000 0.988 41 T CB -0.161 68.707 68.868 -0.001 0.000 0.993 41 T HN 0.747 nan 8.240 nan 0.000 0.519 42 R N 1.356 121.801 120.500 -0.092 0.000 2.641 42 R HA 0.309 4.649 4.340 -0.001 0.000 0.269 42 R C -0.437 175.884 176.300 0.035 0.000 1.074 42 R CA -0.711 55.372 56.100 -0.028 0.000 1.133 42 R CB 0.279 30.549 30.300 -0.049 0.000 1.029 42 R HN 0.032 nan 8.270 nan 0.000 0.488 43 Q N 2.586 122.377 119.800 -0.015 0.000 2.311 43 Q HA 0.146 4.486 4.340 -0.001 0.000 0.272 43 Q C -1.915 173.982 176.000 -0.171 0.000 1.012 43 Q CA -1.608 54.139 55.803 -0.092 0.000 0.891 43 Q CB 0.633 29.325 28.738 -0.077 0.000 1.201 43 Q HN 0.561 nan 8.270 nan 0.000 0.391 44 P HA 0.109 nan 4.420 nan 0.000 0.271 44 P C -0.366 176.792 177.300 -0.237 0.000 1.216 44 P CA 0.023 62.764 63.100 -0.598 0.000 0.776 44 P CB 0.915 31.833 31.700 -1.302 0.000 0.881 45 R N 2.933 123.379 120.500 -0.091 0.000 2.580 45 R HA 0.389 4.729 4.340 -0.001 0.000 0.267 45 R C -1.981 174.278 176.300 -0.068 0.000 1.125 45 R CA -1.721 54.350 56.100 -0.047 0.000 1.188 45 R CB -0.938 29.374 30.300 0.020 0.000 1.155 45 R HN 0.363 nan 8.270 nan 0.000 0.586 46 P HA 0.017 nan 4.420 nan 0.000 0.267 46 P C 0.358 177.635 177.300 -0.038 0.000 1.209 46 P CA 0.976 64.052 63.100 -0.041 0.000 0.763 46 P CB 0.694 32.380 31.700 -0.023 0.000 0.816 47 G N 2.072 110.844 108.800 -0.047 0.000 2.284 47 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.230 47 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.230 47 G C 0.270 175.096 174.900 -0.124 0.000 1.021 47 G CA -0.330 44.744 45.100 -0.044 0.000 0.619 47 G HN 0.539 nan 8.290 nan 0.000 0.510 48 E N -0.173 119.903 120.200 -0.206 0.000 2.416 48 E HA 0.478 4.827 4.350 -0.001 0.000 0.254 48 E C -0.202 176.309 176.600 -0.148 0.000 1.241 48 E CA 0.531 56.675 56.400 -0.427 0.000 0.969 48 E CB 1.976 31.591 29.700 -0.142 0.000 0.999 48 E HN 0.926 nan 8.360 nan 0.000 0.481 49 V N 0.914 120.856 119.914 0.046 0.000 2.852 49 V HA 0.081 4.201 4.120 -0.001 0.000 0.300 49 V C -0.938 175.462 176.094 0.509 0.000 1.205 49 V CA -0.822 61.639 62.300 0.268 0.000 0.940 49 V CB 1.785 33.733 31.823 0.207 0.000 1.047 49 V HN 0.774 nan 8.190 nan 0.000 0.429 50 H N 4.800 124.164 119.070 0.491 0.000 2.964 50 H HA 0.400 4.956 4.556 -0.001 0.000 0.328 50 H C 1.167 176.697 175.328 0.336 0.000 1.030 50 H CA 2.183 58.543 56.048 0.521 0.000 1.445 50 H CB 1.314 31.375 29.762 0.499 0.000 1.449 50 H HN 1.610 nan 8.280 nan 0.000 0.581 51 G N 4.071 112.824 108.800 -0.079 0.000 2.313 51 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.215 51 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.215 51 G C 1.039 175.852 174.900 -0.145 0.000 1.023 51 G CA 0.459 45.571 45.100 0.021 0.000 0.626 51 G HN 0.599 nan 8.290 nan 0.000 0.503 52 E N -0.353 119.838 120.200 -0.015 0.000 2.075 52 E HA 0.134 4.483 4.350 -0.001 0.000 0.193 52 E C 2.085 178.596 176.600 -0.149 0.000 0.950 52 E CA 0.644 57.022 56.400 -0.036 0.000 0.859 52 E CB 0.226 30.002 29.700 0.128 0.000 0.846 52 E HN 0.555 nan 8.360 nan 0.000 0.467 53 H N -1.426 117.574 119.070 -0.117 0.000 2.307 53 H HA 0.139 4.694 4.556 -0.001 0.000 0.303 53 H C -0.040 174.986 175.328 -0.503 0.000 1.073 53 H CA 1.365 57.295 56.048 -0.197 0.000 1.338 53 H CB 0.052 29.867 29.762 0.088 0.000 1.389 53 H HN 0.112 nan 8.280 nan 0.000 0.503 54 Y N -2.277 117.829 120.300 -0.324 0.000 2.728 54 Y HA 0.333 4.882 4.550 -0.001 0.000 0.330 54 Y C -1.133 174.230 175.900 -0.894 0.000 1.234 54 Y CA -1.340 56.358 58.100 -0.669 0.000 1.070 54 Y CB 1.485 39.389 38.460 -0.926 0.000 1.300 54 Y HN -0.118 nan 8.280 nan 0.000 0.467 55 F N 2.398 122.052 119.950 -0.493 0.000 2.310 55 F HA 0.378 4.905 4.527 -0.000 0.000 0.365 55 F C -1.007 174.557 175.800 -0.395 0.000 1.080 55 F CA -0.758 56.859 58.000 -0.638 0.000 1.187 55 F CB 0.239 38.898 39.000 -0.569 0.000 1.465 55 F HN 0.228 nan 8.300 nan 0.000 0.496 56 F N 3.504 123.659 119.950 0.342 0.000 2.502 56 F HA 0.313 4.839 4.527 -0.001 0.000 0.371 56 F C 0.444 176.384 175.800 0.234 0.000 1.083 56 F CA -0.629 57.539 58.000 0.280 0.000 1.174 56 F CB 0.210 39.371 39.000 0.269 0.000 1.096 56 F HN 0.059 nan 8.300 nan 0.000 0.545 57 V N 0.716 120.812 119.914 0.303 0.000 3.001 57 V HA 0.557 4.677 4.120 -0.001 0.000 0.314 57 V C -0.351 175.867 176.094 0.207 0.000 1.099 57 V CA -1.267 61.162 62.300 0.215 0.000 0.989 57 V CB 1.847 33.787 31.823 0.194 0.000 1.040 57 V HN 0.569 nan 8.190 nan 0.000 0.434 58 N N 0.518 119.309 118.700 0.152 0.000 2.467 58 N HA 0.155 4.895 4.740 -0.001 0.000 0.262 58 N C 0.930 176.535 175.510 0.159 0.000 1.234 58 N CA 0.332 53.466 53.050 0.140 0.000 0.952 58 N CB 0.820 39.367 38.487 0.100 0.000 1.158 58 N HN 1.107 nan 8.380 nan 0.000 0.463 59 H N 1.078 120.188 119.070 0.067 0.000 2.394 59 H HA -0.153 4.403 4.556 -0.001 0.000 0.297 59 H C 0.735 176.079 175.328 0.028 0.000 1.113 59 H CA 2.044 58.110 56.048 0.031 0.000 1.277 59 H CB 0.380 30.151 29.762 0.015 0.000 1.370 59 H HN 0.547 nan 8.280 nan 0.000 0.506 60 D N -0.108 120.318 120.400 0.043 0.000 2.149 60 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 60 D C 1.994 178.275 176.300 -0.031 0.000 0.972 60 D CA 1.144 55.135 54.000 -0.014 0.000 0.835 60 D CB -0.047 40.784 40.800 0.050 0.000 0.966 60 D HN 0.658 nan 8.370 nan 0.000 0.476 61 E N 0.245 120.458 120.200 0.021 0.000 2.058 61 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 61 E C 2.008 178.621 176.600 0.022 0.000 0.997 61 E CA 0.577 56.988 56.400 0.019 0.000 0.801 61 E CB -0.298 29.434 29.700 0.052 0.000 0.746 61 E HN 0.202 nan 8.360 nan 0.000 0.450 62 F N 2.127 122.042 119.950 -0.058 0.000 2.161 62 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 62 F C 2.082 177.802 175.800 -0.133 0.000 1.089 62 F CA 1.424 59.417 58.000 -0.012 0.000 1.282 62 F CB 0.155 39.081 39.000 -0.124 0.000 1.010 62 F HN -0.184 nan 8.300 nan 0.000 0.485 63 K N 0.472 120.835 120.400 -0.061 0.000 2.062 63 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 63 K C 1.989 178.524 176.600 -0.108 0.000 1.051 63 K CA 1.451 57.656 56.287 -0.136 0.000 0.941 63 K CB -0.639 31.730 32.500 -0.219 0.000 0.719 63 K HN 0.415 nan 8.250 nan 0.000 0.440 64 E N 0.427 120.565 120.200 -0.104 0.000 2.130 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 64 E C 2.065 178.565 176.600 -0.167 0.000 0.998 64 E CA 1.313 57.648 56.400 -0.108 0.000 0.806 64 E CB -0.135 29.510 29.700 -0.091 0.000 0.738 64 E HN 0.278 nan 8.360 nan 0.000 0.459 65 M N 0.163 119.613 119.600 -0.250 0.000 2.098 65 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 65 M C 2.271 178.342 176.300 -0.381 0.000 1.072 65 M CA 0.906 55.938 55.300 -0.447 0.000 1.133 65 M CB -0.178 31.911 32.600 -0.852 0.000 1.344 65 M HN 0.085 nan 8.290 nan 0.000 0.414 66 I N 0.902 121.328 120.570 -0.240 0.000 2.145 66 I HA -0.326 3.844 4.170 -0.001 0.000 0.244 66 I C 2.748 178.810 176.117 -0.091 0.000 1.075 66 I CA 2.229 63.446 61.300 -0.137 0.000 1.332 66 I CB -1.842 36.096 38.000 -0.103 0.000 1.033 66 I HN 0.416 nan 8.210 nan 0.000 0.410 67 S N 2.639 118.286 115.700 -0.088 0.000 2.353 67 S HA -0.237 4.232 4.470 -0.001 0.000 0.222 67 S C 1.839 176.396 174.600 -0.072 0.000 1.035 67 S CA 1.280 59.445 58.200 -0.057 0.000 1.025 67 S CB -0.803 62.364 63.200 -0.055 0.000 0.902 67 S HN 0.661 nan 8.310 nan 0.000 0.440 68 R N 1.269 121.700 120.500 -0.116 0.000 2.391 68 R HA 0.239 4.579 4.340 -0.001 0.000 0.225 68 R C 0.093 176.317 176.300 -0.127 0.000 1.079 68 R CA 0.644 56.674 56.100 -0.116 0.000 1.147 68 R CB -1.182 29.037 30.300 -0.134 0.000 1.103 68 R HN 0.328 nan 8.270 nan 0.000 0.499 69 D N -0.486 119.849 120.400 -0.108 0.000 2.701 69 D HA -0.245 4.395 4.640 -0.001 0.000 0.235 69 D C 0.685 176.899 176.300 -0.143 0.000 1.155 69 D CA 0.893 54.845 54.000 -0.079 0.000 0.649 69 D CB -0.712 40.064 40.800 -0.040 0.000 1.050 69 D HN 0.567 nan 8.370 nan 0.000 0.425 70 A N -0.490 122.154 122.820 -0.294 0.000 2.072 70 A HA 0.193 4.512 4.320 -0.001 0.000 0.216 70 A C 0.659 177.970 177.584 -0.454 0.000 1.156 70 A CA 0.365 52.140 52.037 -0.436 0.000 0.701 70 A CB 0.080 18.680 19.000 -0.666 0.000 0.816 70 A HN 0.256 nan 8.150 nan 0.000 0.458 71 F N -1.321 118.533 119.950 -0.160 0.000 2.385 71 F HA 0.445 4.972 4.527 -0.000 0.000 0.336 71 F C 0.959 176.747 175.800 -0.019 0.000 1.100 71 F CA -1.059 56.872 58.000 -0.115 0.000 1.116 71 F CB 1.239 40.176 39.000 -0.105 0.000 1.166 71 F HN -0.051 nan 8.300 nan 0.000 0.511 72 L N 1.185 122.543 121.223 0.224 0.000 2.270 72 L HA 0.068 4.407 4.340 -0.001 0.000 0.210 72 L C -0.055 176.892 176.870 0.128 0.000 1.104 72 L CA 1.196 56.110 54.840 0.123 0.000 0.804 72 L CB -0.534 41.577 42.059 0.087 0.000 0.937 72 L HN 0.778 nan 8.230 nan 0.000 0.450 73 E N -1.655 118.655 120.200 0.184 0.000 2.401 73 E HA 0.376 4.726 4.350 -0.001 0.000 0.283 73 E C -0.969 175.728 176.600 0.162 0.000 1.053 73 E CA -0.873 55.604 56.400 0.128 0.000 0.842 73 E CB 0.564 30.283 29.700 0.033 0.000 1.222 73 E HN 0.170 nan 8.360 nan 0.000 0.429 74 H N -0.079 119.006 119.070 0.025 0.000 2.981 74 H HA 0.939 5.495 4.556 -0.000 0.000 0.327 74 H C -1.691 173.680 175.328 0.072 0.000 1.342 74 H CA -0.750 55.317 56.048 0.032 0.000 1.123 74 H CB 1.061 30.836 29.762 0.021 0.000 1.851 74 H HN 1.278 nan 8.280 nan 0.000 0.531 75 A N 1.025 123.900 122.820 0.091 0.000 2.594 75 A HA 0.351 4.671 4.320 -0.001 0.000 0.296 75 A C -1.339 176.219 177.584 -0.043 0.000 1.056 75 A CA -0.601 51.406 52.037 -0.051 0.000 0.693 75 A CB 1.865 20.798 19.000 -0.112 0.000 1.278 75 A HN 0.774 nan 8.150 nan 0.000 0.408 76 E N 1.364 121.435 120.200 -0.215 0.000 2.115 76 E HA 0.534 4.884 4.350 -0.001 0.000 0.282 76 E C -1.290 175.153 176.600 -0.262 0.000 0.987 76 E CA -0.354 55.770 56.400 -0.461 0.000 0.797 76 E CB 1.013 30.262 29.700 -0.752 0.000 1.086 76 E HN 0.426 nan 8.360 nan 0.000 0.397 77 V N 7.105 126.919 119.914 -0.167 0.000 2.370 77 V HA 0.171 4.291 4.120 -0.001 0.000 0.283 77 V C 0.052 176.097 176.094 -0.081 0.000 1.023 77 V CA -0.695 61.414 62.300 -0.318 0.000 0.857 77 V CB 0.487 31.989 31.823 -0.535 0.000 0.985 77 V HN 0.816 nan 8.190 nan 0.000 0.443 78 F N 3.676 123.604 119.950 -0.036 0.000 2.378 78 F HA -0.162 4.364 4.527 -0.001 0.000 0.153 78 F C 1.032 176.822 175.800 -0.017 0.000 1.064 78 F CA 0.274 58.259 58.000 -0.025 0.000 0.788 78 F CB -1.443 37.550 39.000 -0.012 0.000 0.638 78 F HN 0.910 nan 8.300 nan 0.000 0.818 79 G N 1.025 109.939 108.800 0.189 0.000 2.792 79 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.201 79 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.201 79 G C -0.251 174.680 174.900 0.052 0.000 1.322 79 G CA 0.011 45.174 45.100 0.106 0.000 0.910 79 G HN 0.715 nan 8.290 nan 0.000 0.535 80 N N -0.480 118.261 118.700 0.070 0.000 2.525 80 N HA 0.701 5.441 4.740 -0.001 0.000 0.288 80 N C -1.183 174.176 175.510 -0.250 0.000 1.242 80 N CA -0.572 52.452 53.050 -0.043 0.000 0.905 80 N CB 0.909 39.335 38.487 -0.103 0.000 1.258 80 N HN 0.275 nan 8.380 nan 0.000 0.551 81 Y N -0.104 119.895 120.300 -0.502 0.000 2.361 81 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 81 Y C -0.840 174.558 175.900 -0.837 0.000 1.101 81 Y CA -0.201 57.430 58.100 -0.781 0.000 1.137 81 Y CB 0.851 38.254 38.460 -1.762 0.000 1.207 81 Y HN 0.401 nan 8.280 nan 0.000 0.463 82 Y N 0.467 120.705 120.300 -0.104 0.000 2.406 82 Y HA 0.722 5.272 4.550 -0.000 0.000 0.340 82 Y C 0.303 176.343 175.900 0.234 0.000 0.975 82 Y CA -1.198 56.980 58.100 0.131 0.000 1.056 82 Y CB 2.445 40.947 38.460 0.071 0.000 1.210 82 Y HN 0.694 nan 8.280 nan 0.000 0.448 83 G N 0.359 109.317 108.800 0.264 0.000 2.718 83 G HA2 0.515 4.474 3.960 -0.001 0.000 0.295 83 G HA3 0.515 4.474 3.960 -0.001 0.000 0.295 83 G C -1.538 173.330 174.900 -0.055 0.000 1.421 83 G CA -0.928 44.011 45.100 -0.267 0.000 0.902 83 G HN 0.344 nan 8.290 nan 0.000 0.501 84 T N 1.011 115.594 114.554 0.048 0.000 2.853 84 T HA 0.413 4.763 4.350 -0.001 0.000 0.317 84 T C 0.579 175.429 174.700 0.251 0.000 1.059 84 T CA -0.137 62.059 62.100 0.159 0.000 0.954 84 T CB 0.953 69.892 68.868 0.118 0.000 0.994 84 T HN 0.649 nan 8.240 nan 0.000 0.479 85 S N 2.375 118.196 115.700 0.203 0.000 2.546 85 S HA 0.017 4.487 4.470 -0.001 0.000 0.290 85 S C 1.770 176.387 174.600 0.028 0.000 1.262 85 S CA -0.528 57.687 58.200 0.026 0.000 1.083 85 S CB 0.272 63.352 63.200 -0.201 0.000 0.859 85 S HN 0.774 nan 8.310 nan 0.000 0.495 86 R N 4.239 124.730 120.500 -0.013 0.000 2.120 86 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 86 R C 1.825 178.117 176.300 -0.013 0.000 1.123 86 R CA 2.265 58.361 56.100 -0.006 0.000 0.975 86 R CB -0.351 29.932 30.300 -0.029 0.000 0.866 86 R HN 0.781 nan 8.270 nan 0.000 0.446 87 E N -0.431 119.742 120.200 -0.044 0.000 2.230 87 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 87 E C 1.692 178.310 176.600 0.030 0.000 0.987 87 E CA 0.678 57.064 56.400 -0.023 0.000 0.841 87 E CB 0.012 29.675 29.700 -0.060 0.000 0.783 87 E HN 0.525 nan 8.360 nan 0.000 0.481 88 A N 0.635 123.497 122.820 0.070 0.000 1.929 88 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 88 A C 1.932 179.593 177.584 0.129 0.000 1.176 88 A CA 0.817 52.955 52.037 0.168 0.000 0.628 88 A CB -0.273 18.919 19.000 0.320 0.000 0.816 88 A HN 0.197 nan 8.150 nan 0.000 0.444 89 I N -0.230 120.395 120.570 0.091 0.000 2.133 89 I HA -0.193 3.976 4.170 -0.001 0.000 0.238 89 I C 2.279 178.432 176.117 0.060 0.000 1.074 89 I CA 1.757 63.100 61.300 0.072 0.000 1.342 89 I CB -0.633 37.401 38.000 0.056 0.000 1.053 89 I HN 0.473 nan 8.210 nan 0.000 0.404 90 E N 0.014 120.242 120.200 0.046 0.000 2.169 90 E HA -0.327 4.022 4.350 -0.001 0.000 0.202 90 E C 2.173 178.799 176.600 0.043 0.000 1.016 90 E CA 1.611 58.034 56.400 0.038 0.000 0.817 90 E CB -0.024 29.689 29.700 0.022 0.000 0.736 90 E HN 0.532 nan 8.360 nan 0.000 0.462 91 Q N -0.628 119.202 119.800 0.051 0.000 2.123 91 Q HA -0.115 4.225 4.340 -0.001 0.000 0.199 91 Q C 2.300 178.336 176.000 0.059 0.000 0.966 91 Q CA 1.438 57.273 55.803 0.054 0.000 0.845 91 Q CB 0.270 29.048 28.738 0.067 0.000 0.907 91 Q HN 0.277 nan 8.270 nan 0.000 0.439 92 V N 0.980 120.935 119.914 0.068 0.000 2.591 92 V HA -0.190 3.930 4.120 -0.001 0.000 0.249 92 V C 2.162 178.288 176.094 0.054 0.000 1.053 92 V CA 1.113 63.453 62.300 0.067 0.000 1.068 92 V CB -0.463 31.404 31.823 0.073 0.000 0.689 92 V HN 0.301 nan 8.190 nan 0.000 0.462 93 L N 0.542 121.792 121.223 0.046 0.000 2.201 93 L HA -0.069 4.271 4.340 -0.001 0.000 0.212 93 L C 2.625 179.507 176.870 0.020 0.000 1.105 93 L CA 1.251 56.108 54.840 0.029 0.000 0.775 93 L CB -0.681 41.394 42.059 0.026 0.000 0.913 93 L HN 0.365 nan 8.230 nan 0.000 0.440 94 A N -0.245 122.592 122.820 0.030 0.000 2.119 94 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 94 A C 2.139 179.737 177.584 0.023 0.000 1.153 94 A CA 1.671 53.723 52.037 0.024 0.000 0.692 94 A CB -0.640 18.377 19.000 0.029 0.000 0.799 94 A HN 0.478 nan 8.150 nan 0.000 0.458 95 T N -4.835 109.738 114.554 0.032 0.000 3.163 95 T HA 0.422 4.772 4.350 -0.001 0.000 0.252 95 T C 1.187 175.910 174.700 0.039 0.000 1.056 95 T CA 0.958 63.080 62.100 0.037 0.000 0.947 95 T CB -0.100 68.798 68.868 0.050 0.000 1.016 95 T HN 1.599 nan 8.240 nan 0.000 0.554 96 G N 0.604 109.421 108.800 0.028 0.000 2.136 96 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 96 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 96 G C -0.023 174.910 174.900 0.054 0.000 0.989 96 G CA -0.005 45.112 45.100 0.028 0.000 0.682 96 G HN 0.696 nan 8.290 nan 0.000 0.522 97 V N 0.752 120.703 119.914 0.062 0.000 2.567 97 V HA 0.482 4.602 4.120 -0.001 0.000 0.289 97 V C 0.112 176.259 176.094 0.088 0.000 1.049 97 V CA -0.766 61.582 62.300 0.080 0.000 0.969 97 V CB 1.720 33.591 31.823 0.080 0.000 0.995 97 V HN 0.233 nan 8.190 nan 0.000 0.471 98 D N 2.380 122.857 120.400 0.130 0.000 2.225 98 D HA 0.459 5.099 4.640 -0.001 0.000 0.248 98 D C -0.533 175.906 176.300 0.231 0.000 1.096 98 D CA 0.054 54.172 54.000 0.196 0.000 0.863 98 D CB 1.903 42.888 40.800 0.309 0.000 1.156 98 D HN 0.230 nan 8.370 nan 0.000 0.450 99 V N 3.079 123.100 119.914 0.178 0.000 2.495 99 V HA 0.381 4.501 4.120 -0.001 0.000 0.298 99 V C -0.425 175.752 176.094 0.139 0.000 1.031 99 V CA -0.816 61.592 62.300 0.180 0.000 0.871 99 V CB 1.198 33.076 31.823 0.093 0.000 0.988 99 V HN 0.315 nan 8.190 nan 0.000 0.432 100 F N 4.501 124.510 119.950 0.099 0.000 2.411 100 F HA 0.569 5.095 4.527 -0.001 0.000 0.352 100 F C -0.024 175.817 175.800 0.068 0.000 1.123 100 F CA -0.471 57.590 58.000 0.102 0.000 1.044 100 F CB 1.453 40.471 39.000 0.030 0.000 1.135 100 F HN 0.253 nan 8.300 nan 0.000 0.461 101 L N 4.431 125.743 121.223 0.149 0.000 2.298 101 L HA 0.376 4.716 4.340 -0.001 0.000 0.284 101 L C -0.769 176.176 176.870 0.124 0.000 1.013 101 L CA -0.585 54.325 54.840 0.116 0.000 0.824 101 L CB 0.938 43.041 42.059 0.075 0.000 1.221 101 L HN 0.452 nan 8.230 nan 0.000 0.418 102 D N 6.948 127.409 120.400 0.103 0.000 2.347 102 D HA 0.458 5.098 4.640 -0.001 0.000 0.235 102 D C -0.607 175.731 176.300 0.064 0.000 1.149 102 D CA -0.050 54.001 54.000 0.084 0.000 0.850 102 D CB 0.638 41.471 40.800 0.055 0.000 1.061 102 D HN 0.454 nan 8.370 nan 0.000 0.487 103 I N -0.056 120.562 120.570 0.080 0.000 3.195 103 I HA 0.435 4.605 4.170 -0.001 0.000 0.313 103 I C -0.269 175.902 176.117 0.090 0.000 1.237 103 I CA -1.150 60.186 61.300 0.061 0.000 0.963 103 I CB 1.937 39.966 38.000 0.049 0.000 1.278 103 I HN 0.121 nan 8.210 nan 0.000 0.460 104 D N 2.103 122.527 120.400 0.040 0.000 2.377 104 D HA -0.012 4.628 4.640 -0.001 0.000 0.245 104 D C 1.068 177.423 176.300 0.091 0.000 1.196 104 D CA -0.562 53.480 54.000 0.069 0.000 0.962 104 D CB 0.969 41.730 40.800 -0.065 0.000 1.127 104 D HN 0.943 nan 8.370 nan 0.000 0.471 105 W N 0.553 121.960 121.300 0.178 0.000 2.350 105 W HA -0.222 4.437 4.660 -0.001 0.000 0.289 105 W C 1.374 177.875 176.519 -0.030 0.000 1.215 105 W CA 0.662 58.099 57.345 0.153 0.000 1.236 105 W CB -1.054 28.439 29.460 0.055 0.000 1.130 105 W HN 0.402 nan 8.180 nan 0.000 0.541 106 Q N 0.949 120.066 119.800 -1.139 0.000 1.967 106 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 106 Q C 2.870 178.622 176.000 -0.414 0.000 0.985 106 Q CA 2.107 57.292 55.803 -1.030 0.000 0.839 106 Q CB -1.109 26.968 28.738 -1.103 0.000 0.906 106 Q HN 0.393 nan 8.270 nan 0.000 0.423 107 G N 0.762 109.382 108.800 -0.301 0.000 2.475 107 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 107 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 107 G C 1.495 176.348 174.900 -0.078 0.000 1.125 107 G CA 0.981 45.994 45.100 -0.146 0.000 0.755 107 G HN 0.414 nan 8.290 nan 0.000 0.565 108 A N 0.523 123.318 122.820 -0.041 0.000 1.865 108 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 108 A C 2.332 179.877 177.584 -0.065 0.000 1.191 108 A CA 1.998 54.036 52.037 0.002 0.000 0.623 108 A CB -0.548 18.514 19.000 0.104 0.000 0.826 108 A HN 0.448 nan 8.150 nan 0.000 0.444 109 Q N -0.731 119.023 119.800 -0.078 0.000 2.096 109 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 109 Q C 2.398 178.356 176.000 -0.069 0.000 0.982 109 Q CA 1.835 57.593 55.803 -0.075 0.000 0.850 109 Q CB -0.261 28.449 28.738 -0.047 0.000 0.901 109 Q HN 0.781 nan 8.270 nan 0.000 0.422 110 Q N 0.256 120.010 119.800 -0.075 0.000 2.020 110 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 110 Q C 2.216 178.191 176.000 -0.042 0.000 0.982 110 Q CA 1.227 56.997 55.803 -0.056 0.000 0.838 110 Q CB -0.175 28.529 28.738 -0.056 0.000 0.899 110 Q HN 0.438 nan 8.270 nan 0.000 0.423 111 I N 0.535 121.083 120.570 -0.037 0.000 2.179 111 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 111 I C 2.557 178.649 176.117 -0.042 0.000 1.088 111 I CA 1.083 62.367 61.300 -0.028 0.000 1.357 111 I CB -0.416 37.576 38.000 -0.014 0.000 1.051 111 I HN 0.179 nan 8.210 nan 0.000 0.409 112 R N 0.810 121.276 120.500 -0.056 0.000 2.355 112 R HA -0.231 4.109 4.340 -0.001 0.000 0.219 112 R C 1.982 178.243 176.300 -0.064 0.000 1.107 112 R CA 1.290 57.347 56.100 -0.070 0.000 1.021 112 R CB 0.017 30.257 30.300 -0.100 0.000 0.852 112 R HN 0.365 nan 8.270 nan 0.000 0.475 113 Q N -0.522 119.246 119.800 -0.055 0.000 2.402 113 Q HA 0.076 4.415 4.340 -0.001 0.000 0.231 113 Q C 1.014 176.985 176.000 -0.048 0.000 0.888 113 Q CA 0.741 56.514 55.803 -0.050 0.000 0.938 113 Q CB 0.676 29.388 28.738 -0.042 0.000 1.086 113 Q HN 0.221 nan 8.270 nan 0.000 0.543 114 K N -0.885 119.488 120.400 -0.044 0.000 2.262 114 K HA 0.264 4.583 4.320 -0.001 0.000 0.200 114 K C 0.105 176.673 176.600 -0.053 0.000 1.058 114 K CA 0.185 56.446 56.287 -0.043 0.000 0.974 114 K CB 0.457 32.938 32.500 -0.032 0.000 0.910 114 K HN 0.129 nan 8.250 nan 0.000 0.484 115 M N 4.219 123.788 119.600 -0.051 0.000 2.143 115 M HA 0.179 4.658 4.480 -0.001 0.000 0.348 115 M C -2.301 173.943 176.300 -0.094 0.000 1.375 115 M CA -1.493 53.773 55.300 -0.057 0.000 1.124 115 M CB 0.232 32.811 32.600 -0.034 0.000 1.669 115 M HN -0.067 nan 8.290 nan 0.000 0.469 116 P HA 0.119 nan 4.420 nan 0.000 0.275 116 P C -0.523 176.597 177.300 -0.300 0.000 1.227 116 P CA 0.282 63.190 63.100 -0.320 0.000 0.781 116 P CB 0.487 31.905 31.700 -0.470 0.000 0.906 117 H N -1.591 117.440 119.070 -0.065 0.000 3.033 117 H HA -0.071 4.485 4.556 -0.001 0.000 0.261 117 H C -0.141 175.107 175.328 -0.134 0.000 1.269 117 H CA 0.602 56.597 56.048 -0.089 0.000 1.111 117 H CB -2.132 27.579 29.762 -0.085 0.000 1.266 117 H HN 0.707 nan 8.280 nan 0.000 0.365 118 A N 1.362 124.157 122.820 -0.041 0.000 2.330 118 A HA 0.761 5.081 4.320 -0.001 0.000 0.327 118 A C 0.478 178.000 177.584 -0.104 0.000 1.155 118 A CA -0.772 51.204 52.037 -0.102 0.000 0.803 118 A CB 1.562 20.514 19.000 -0.080 0.000 1.208 118 A HN 0.185 nan 8.150 nan 0.000 0.477 119 R N 1.007 121.396 120.500 -0.185 0.000 2.668 119 R HA 0.673 5.012 4.340 -0.001 0.000 0.279 119 R C -0.546 175.804 176.300 0.083 0.000 0.976 119 R CA -0.291 55.788 56.100 -0.035 0.000 0.978 119 R CB 1.793 32.050 30.300 -0.072 0.000 1.133 119 R HN 0.881 nan 8.270 nan 0.000 0.484 120 S N 1.355 117.199 115.700 0.239 0.000 2.521 120 S HA 0.675 5.144 4.470 -0.001 0.000 0.295 120 S C -0.172 174.767 174.600 0.566 0.000 1.098 120 S CA -0.857 57.559 58.200 0.361 0.000 0.999 120 S CB 1.392 64.727 63.200 0.226 0.000 1.034 120 S HN 0.470 nan 8.310 nan 0.000 0.483 121 I N 2.488 123.382 120.570 0.540 0.000 2.509 121 I HA 0.527 4.697 4.170 -0.001 0.000 0.293 121 I C -1.338 174.932 176.117 0.255 0.000 1.020 121 I CA -0.687 60.868 61.300 0.425 0.000 1.088 121 I CB 1.875 40.030 38.000 0.258 0.000 1.267 121 I HN 0.695 nan 8.210 nan 0.000 0.430 122 F N 6.756 126.705 119.950 -0.001 0.000 2.467 122 F HA 0.635 5.162 4.527 -0.001 0.000 0.336 122 F C -0.738 175.015 175.800 -0.079 0.000 1.123 122 F CA -0.630 57.215 58.000 -0.258 0.000 0.964 122 F CB 1.189 39.925 39.000 -0.440 0.000 1.136 122 F HN 0.159 nan 8.300 nan 0.000 0.447 123 I N 6.167 126.434 120.570 -0.506 0.000 2.392 123 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 123 I C -0.745 175.226 176.117 -0.243 0.000 0.985 123 I CA -0.303 60.849 61.300 -0.247 0.000 1.221 123 I CB 1.521 39.399 38.000 -0.203 0.000 1.366 123 I HN 0.451 nan 8.210 nan 0.000 0.467 124 L N 6.934 128.131 121.223 -0.044 0.000 2.354 124 L HA 0.644 4.984 4.340 -0.001 0.000 0.264 124 L C -2.366 174.497 176.870 -0.011 0.000 1.008 124 L CA -1.818 53.028 54.840 0.011 0.000 0.819 124 L CB 2.641 44.740 42.059 0.067 0.000 1.339 124 L HN 0.354 nan 8.230 nan 0.000 0.420 125 P HA 0.180 nan 4.420 nan 0.000 0.276 125 P C -2.372 174.924 177.300 -0.006 0.000 1.244 125 P CA -1.424 61.674 63.100 -0.004 0.000 0.801 125 P CB 0.612 32.312 31.700 0.000 0.000 1.006 126 P HA -0.046 nan 4.420 nan 0.000 0.229 126 P C 0.146 177.440 177.300 -0.011 0.000 1.160 126 P CA 0.916 64.012 63.100 -0.007 0.000 0.777 126 P CB 0.291 31.990 31.700 -0.001 0.000 0.814 127 S N -2.862 112.832 115.700 -0.009 0.000 2.627 127 S HA 0.311 4.780 4.470 -0.001 0.000 0.268 127 S C 0.481 175.077 174.600 -0.007 0.000 1.130 127 S CA -0.897 57.297 58.200 -0.010 0.000 0.819 127 S CB 1.526 64.721 63.200 -0.008 0.000 1.100 127 S HN -0.207 nan 8.310 nan 0.000 0.465 128 K N 0.003 120.398 120.400 -0.008 0.000 2.103 128 K HA 0.204 4.524 4.320 -0.001 0.000 0.204 128 K C 1.744 178.342 176.600 -0.002 0.000 1.052 128 K CA 1.300 57.584 56.287 -0.005 0.000 0.945 128 K CB -0.427 32.069 32.500 -0.006 0.000 0.722 128 K HN 0.655 nan 8.250 nan 0.000 0.443 129 I N 0.836 121.404 120.570 -0.003 0.000 2.163 129 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 129 I C 2.313 178.430 176.117 -0.001 0.000 1.085 129 I CA 1.275 62.573 61.300 -0.002 0.000 1.347 129 I CB -0.232 37.767 38.000 -0.003 0.000 1.044 129 I HN 0.227 nan 8.210 nan 0.000 0.408 130 E N 1.203 121.402 120.200 -0.001 0.000 2.106 130 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 130 E C 1.951 178.553 176.600 0.002 0.000 0.984 130 E CA 1.060 57.461 56.400 0.001 0.000 0.806 130 E CB -0.258 29.443 29.700 0.002 0.000 0.750 130 E HN 0.323 nan 8.360 nan 0.000 0.458 131 L N 1.113 122.337 121.223 0.002 0.000 2.017 131 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 131 L C 1.970 178.842 176.870 0.004 0.000 1.073 131 L CA 2.451 57.293 54.840 0.004 0.000 0.745 131 L CB -0.933 41.129 42.059 0.006 0.000 0.894 131 L HN 0.256 nan 8.230 nan 0.000 0.432 132 D N -0.370 120.032 120.400 0.003 0.000 2.087 132 D HA -0.310 4.329 4.640 -0.001 0.000 0.192 132 D C 2.293 178.594 176.300 0.002 0.000 0.993 132 D CA 1.736 55.738 54.000 0.003 0.000 0.828 132 D CB -0.122 40.679 40.800 0.002 0.000 0.968 132 D HN 0.412 nan 8.370 nan 0.000 0.448 133 R N 0.310 120.810 120.500 0.001 0.000 2.096 133 R HA -0.161 4.179 4.340 -0.001 0.000 0.240 133 R C 2.695 178.994 176.300 -0.002 0.000 1.139 133 R CA 1.560 57.660 56.100 -0.001 0.000 0.952 133 R CB -0.061 30.238 30.300 -0.002 0.000 0.854 133 R HN 0.164 nan 8.270 nan 0.000 0.436 134 R N 0.063 120.563 120.500 -0.001 0.000 2.092 134 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 134 R C 2.444 178.743 176.300 -0.001 0.000 1.119 134 R CA 1.355 57.454 56.100 -0.002 0.000 0.970 134 R CB -0.301 30.000 30.300 0.001 0.000 0.864 134 R HN 0.293 nan 8.270 nan 0.000 0.440 135 L N 0.476 121.700 121.223 0.002 0.000 2.027 135 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 135 L C 1.424 178.296 176.870 0.004 0.000 1.074 135 L CA 1.081 55.924 54.840 0.005 0.000 0.745 135 L CB -0.264 41.800 42.059 0.008 0.000 0.898 135 L HN 0.144 nan 8.230 nan 0.000 0.433 142 S N 0.595 116.299 115.700 0.007 0.000 2.549 142 S HA 0.036 4.505 4.470 -0.001 0.000 0.286 142 S C 1.153 175.757 174.600 0.007 0.000 1.314 142 S CA -0.243 57.961 58.200 0.006 0.000 1.062 142 S CB 1.346 64.551 63.200 0.007 0.000 0.865 142 S HN 0.354 nan 8.310 nan 0.000 0.498 143 E N 2.077 122.281 120.200 0.006 0.000 2.284 143 E HA -0.198 4.151 4.350 -0.001 0.000 0.200 143 E C 1.379 177.984 176.600 0.007 0.000 1.008 143 E CA 1.445 57.848 56.400 0.006 0.000 0.829 143 E CB -0.132 29.570 29.700 0.005 0.000 0.744 143 E HN 0.800 nan 8.360 nan 0.000 0.491 144 E N -0.193 120.011 120.200 0.008 0.000 2.076 144 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 144 E C 2.243 178.850 176.600 0.011 0.000 0.979 144 E CA 0.504 56.909 56.400 0.009 0.000 0.807 144 E CB -0.249 29.457 29.700 0.009 0.000 0.761 144 E HN 0.027 nan 8.360 nan 0.000 0.454 145 V N 1.244 121.164 119.914 0.011 0.000 2.427 145 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 145 V C 2.056 178.158 176.094 0.013 0.000 1.051 145 V CA 1.083 63.390 62.300 0.013 0.000 1.048 145 V CB -0.401 31.430 31.823 0.012 0.000 0.666 145 V HN 0.252 nan 8.190 nan 0.000 0.456 146 I N 0.942 121.519 120.570 0.011 0.000 2.142 146 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 146 I C 2.776 178.900 176.117 0.012 0.000 1.078 146 I CA 2.052 63.358 61.300 0.011 0.000 1.343 146 I CB -1.712 36.293 38.000 0.008 0.000 1.046 146 I HN 0.318 nan 8.210 nan 0.000 0.405 147 A N 0.390 123.217 122.820 0.011 0.000 2.032 147 A HA -0.273 4.047 4.320 -0.001 0.000 0.221 147 A C 2.459 180.052 177.584 0.015 0.000 1.165 147 A CA 2.052 54.096 52.037 0.011 0.000 0.645 147 A CB -0.592 18.414 19.000 0.010 0.000 0.807 147 A HN 0.443 nan 8.150 nan 0.000 0.453 148 K N -0.720 119.689 120.400 0.016 0.000 2.021 148 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 148 K C 2.318 178.932 176.600 0.025 0.000 1.047 148 K CA 0.834 57.134 56.287 0.020 0.000 0.943 148 K CB -0.170 32.342 32.500 0.020 0.000 0.725 148 K HN 0.421 nan 8.250 nan 0.000 0.439 149 R N 0.187 120.701 120.500 0.023 0.000 2.105 149 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 149 R C 2.319 178.636 176.300 0.028 0.000 1.135 149 R CA 1.656 57.772 56.100 0.026 0.000 0.967 149 R CB -0.323 29.989 30.300 0.020 0.000 0.861 149 R HN 0.241 nan 8.270 nan 0.000 0.442 150 M N 0.720 120.334 119.600 0.022 0.000 2.159 150 M HA -0.059 4.421 4.480 -0.001 0.000 0.263 150 M C 2.056 178.370 176.300 0.024 0.000 1.063 150 M CA 1.715 57.028 55.300 0.021 0.000 1.110 150 M CB -0.204 32.404 32.600 0.014 0.000 1.374 150 M HN 0.107 nan 8.290 nan 0.000 0.411 151 A N -0.648 122.187 122.820 0.024 0.000 1.898 151 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 151 A C 2.175 179.782 177.584 0.038 0.000 1.181 151 A CA 1.735 53.787 52.037 0.025 0.000 0.620 151 A CB -0.920 18.094 19.000 0.023 0.000 0.819 151 A HN 0.718 nan 8.150 nan 0.000 0.442 152 Q N -0.524 119.305 119.800 0.049 0.000 2.170 152 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 152 Q C 2.093 178.146 176.000 0.088 0.000 0.976 152 Q CA 1.336 57.184 55.803 0.074 0.000 0.858 152 Q CB -0.285 28.496 28.738 0.072 0.000 0.907 152 Q HN 0.620 nan 8.270 nan 0.000 0.433 153 A N -0.173 122.688 122.820 0.068 0.000 1.872 153 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 153 A C 2.156 179.786 177.584 0.076 0.000 1.187 153 A CA 1.361 53.444 52.037 0.076 0.000 0.614 153 A CB -0.654 18.377 19.000 0.052 0.000 0.826 153 A HN 0.282 nan 8.150 nan 0.000 0.442 154 V N 0.173 120.113 119.914 0.044 0.000 2.407 154 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 154 V C 2.990 179.079 176.094 -0.008 0.000 1.055 154 V CA 1.832 64.144 62.300 0.020 0.000 1.049 154 V CB -1.429 30.395 31.823 0.002 0.000 0.662 154 V HN 0.611 nan 8.190 nan 0.000 0.455 155 A N 0.233 123.055 122.820 0.002 0.000 1.845 155 A HA -0.281 4.039 4.320 -0.001 0.000 0.215 155 A C 2.219 179.756 177.584 -0.079 0.000 1.195 155 A CA 2.143 54.151 52.037 -0.048 0.000 0.616 155 A CB -0.645 18.378 19.000 0.038 0.000 0.832 155 A HN 0.524 nan 8.150 nan 0.000 0.443 156 E N -0.073 120.185 120.200 0.097 0.000 2.065 156 E HA -0.219 4.131 4.350 -0.001 0.000 0.201 156 E C 1.976 178.737 176.600 0.268 0.000 1.016 156 E CA 2.081 58.634 56.400 0.255 0.000 0.818 156 E CB -0.392 29.504 29.700 0.326 0.000 0.749 156 E HN 0.621 nan 8.360 nan 0.000 0.453 157 M N -0.151 119.584 119.600 0.224 0.000 2.446 157 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 157 M C 2.061 178.364 176.300 0.005 0.000 1.066 157 M CA 1.029 56.462 55.300 0.222 0.000 1.087 157 M CB -0.027 32.681 32.600 0.179 0.000 1.406 157 M HN 0.006 nan 8.290 nan 0.000 0.459 158 S N -0.681 114.902 115.700 -0.195 0.000 2.419 158 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 158 S C 1.337 175.606 174.600 -0.551 0.000 1.016 158 S CA 0.881 58.849 58.200 -0.386 0.000 0.974 158 S CB -0.485 62.334 63.200 -0.635 0.000 0.786 158 S HN 0.538 nan 8.310 nan 0.000 0.492 159 H N 0.159 119.059 119.070 -0.285 0.000 2.526 159 H HA 0.090 4.646 4.556 -0.001 0.000 0.274 159 H C 1.689 176.806 175.328 -0.351 0.000 0.999 159 H CA 0.416 56.301 56.048 -0.271 0.000 1.157 159 H CB -0.451 29.249 29.762 -0.104 0.000 1.407 159 H HN 0.714 nan 8.280 nan 0.000 0.568 160 Y N 1.206 121.142 120.300 -0.608 0.000 2.139 160 Y HA -0.225 4.325 4.550 -0.001 0.000 0.282 160 Y C 2.439 178.198 175.900 -0.234 0.000 1.179 160 Y CA 1.112 58.637 58.100 -0.960 0.000 1.161 160 Y CB -0.775 37.205 38.460 -0.800 0.000 0.970 160 Y HN 0.060 nan 8.280 nan 0.000 0.511 161 A N 0.683 122.759 122.820 -1.239 0.000 2.131 161 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 161 A C 1.978 179.420 177.584 -0.237 0.000 1.158 161 A CA 1.586 53.192 52.037 -0.718 0.000 0.665 161 A CB -0.792 17.706 19.000 -0.838 0.000 0.795 161 A HN 0.725 nan 8.150 nan 0.000 0.460 162 E N -1.631 118.488 120.200 -0.134 0.000 2.347 162 E HA -0.039 4.311 4.350 -0.001 0.000 0.196 162 E C -0.370 176.148 176.600 -0.137 0.000 1.008 162 E CA 0.141 56.474 56.400 -0.112 0.000 0.852 162 E CB -0.048 29.582 29.700 -0.117 0.000 0.783 162 E HN 0.763 nan 8.360 nan 0.000 0.505 163 Y N 0.697 120.986 120.300 -0.018 0.000 2.326 163 Y HA 0.026 4.576 4.550 -0.000 0.000 0.324 163 Y C 1.405 177.331 175.900 0.043 0.000 1.291 163 Y CA -0.516 57.632 58.100 0.080 0.000 1.348 163 Y CB 0.576 39.167 38.460 0.219 0.000 1.294 163 Y HN -0.164 nan 8.280 nan 0.000 0.525 164 D N -0.179 120.340 120.400 0.198 0.000 2.120 164 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 164 D C -0.527 175.658 176.300 -0.192 0.000 0.972 164 D CA 1.555 55.529 54.000 -0.043 0.000 0.837 164 D CB 0.067 40.821 40.800 -0.075 0.000 0.989 164 D HN 0.386 nan 8.370 nan 0.000 0.469 165 Y N -0.459 119.977 120.300 0.225 0.000 2.485 165 Y HA 0.479 5.028 4.550 -0.001 0.000 0.345 165 Y C -0.366 175.664 175.900 0.217 0.000 0.998 165 Y CA -1.188 57.025 58.100 0.188 0.000 1.059 165 Y CB 1.936 40.493 38.460 0.162 0.000 1.234 165 Y HN -0.256 nan 8.280 nan 0.000 0.461 166 L N 4.010 125.429 121.223 0.327 0.000 2.376 166 L HA 0.647 4.987 4.340 -0.001 0.000 0.275 166 L C -1.536 175.442 176.870 0.179 0.000 0.987 166 L CA -0.497 54.499 54.840 0.261 0.000 0.828 166 L CB 0.915 43.104 42.059 0.217 0.000 1.249 166 L HN 0.573 nan 8.230 nan 0.000 0.409 167 I N 5.485 126.133 120.570 0.131 0.000 2.378 167 I HA 0.394 4.564 4.170 -0.001 0.000 0.291 167 I C -0.690 175.443 176.117 0.027 0.000 0.992 167 I CA -0.939 60.395 61.300 0.056 0.000 1.154 167 I CB 2.056 40.062 38.000 0.010 0.000 1.315 167 I HN 0.252 nan 8.210 nan 0.000 0.448 168 V N 6.196 126.117 119.914 0.012 0.000 2.318 168 V HA 0.153 4.273 4.120 -0.001 0.000 0.271 168 V C 0.509 176.594 176.094 -0.016 0.000 1.030 168 V CA -0.616 61.683 62.300 -0.001 0.000 0.844 168 V CB 1.012 32.833 31.823 -0.003 0.000 1.015 168 V HN 0.630 nan 8.190 nan 0.000 0.460 169 N N 4.286 122.973 118.700 -0.022 0.000 2.819 169 N HA -0.013 4.727 4.740 -0.001 0.000 0.284 169 N C 0.663 176.175 175.510 0.003 0.000 1.196 169 N CA 0.238 53.275 53.050 -0.022 0.000 1.114 169 N CB 0.443 38.920 38.487 -0.017 0.000 1.437 169 N HN 0.715 nan 8.380 nan 0.000 0.518 170 D N 0.750 121.151 120.400 0.001 0.000 2.165 170 D HA -0.087 4.552 4.640 -0.001 0.000 0.213 170 D C -0.358 175.960 176.300 0.030 0.000 0.983 170 D CA 0.852 54.859 54.000 0.011 0.000 0.881 170 D CB 0.204 41.006 40.800 0.004 0.000 1.028 170 D HN 0.470 nan 8.370 nan 0.000 0.457 171 D N -0.458 119.959 120.400 0.027 0.000 2.233 171 D HA -0.023 4.617 4.640 -0.001 0.000 0.240 171 D C 0.985 177.329 176.300 0.074 0.000 1.074 171 D CA -0.579 53.455 54.000 0.056 0.000 0.838 171 D CB 0.984 41.804 40.800 0.035 0.000 1.124 171 D HN -0.039 nan 8.370 nan 0.000 0.475 172 F N 4.110 124.044 119.950 -0.026 0.000 2.043 172 F HA -0.287 4.240 4.527 0.000 0.000 0.297 172 F C 1.805 177.584 175.800 -0.035 0.000 1.118 172 F CA 1.853 59.834 58.000 -0.032 0.000 1.202 172 F CB 0.037 39.017 39.000 -0.034 0.000 0.965 172 F HN 0.449 nan 8.300 nan 0.000 0.482 173 D N -0.467 119.985 120.400 0.087 0.000 2.127 173 D HA -0.206 4.434 4.640 -0.001 0.000 0.190 173 D C 2.193 178.419 176.300 -0.124 0.000 1.000 173 D CA 2.498 56.481 54.000 -0.029 0.000 0.839 173 D CB -0.570 40.259 40.800 0.048 0.000 0.955 173 D HN 0.325 nan 8.370 nan 0.000 0.446 174 T N 1.074 115.585 114.554 -0.072 0.000 2.653 174 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 174 T C 1.981 176.605 174.700 -0.126 0.000 1.035 174 T CA 1.896 63.951 62.100 -0.076 0.000 1.154 174 T CB -0.387 68.457 68.868 -0.041 0.000 0.862 174 T HN 0.250 nan 8.240 nan 0.000 0.441 175 A N 1.155 123.870 122.820 -0.175 0.000 1.908 175 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 175 A C 2.239 179.650 177.584 -0.290 0.000 1.181 175 A CA 1.475 53.382 52.037 -0.216 0.000 0.627 175 A CB -0.787 18.065 19.000 -0.248 0.000 0.818 175 A HN 0.438 nan 8.150 nan 0.000 0.445 176 L N -0.356 120.610 121.223 -0.428 0.000 2.275 176 L HA -0.054 4.286 4.340 -0.001 0.000 0.215 176 L C 2.208 178.939 176.870 -0.233 0.000 1.119 176 L CA 2.558 57.158 54.840 -0.399 0.000 0.790 176 L CB -0.750 41.016 42.059 -0.488 0.000 0.919 176 L HN 0.341 nan 8.230 nan 0.000 0.443 177 T N -0.984 113.463 114.554 -0.179 0.000 2.851 177 T HA -0.090 4.260 4.350 -0.001 0.000 0.262 177 T C 1.468 176.103 174.700 -0.109 0.000 1.043 177 T CA 1.143 63.170 62.100 -0.120 0.000 1.140 177 T CB -0.237 68.580 68.868 -0.086 0.000 0.872 177 T HN 0.355 nan 8.240 nan 0.000 0.446 178 D N 1.192 121.528 120.400 -0.107 0.000 2.104 178 D HA -0.080 4.560 4.640 -0.001 0.000 0.194 178 D C 2.092 178.325 176.300 -0.111 0.000 0.994 178 D CA 0.801 54.750 54.000 -0.084 0.000 0.830 178 D CB -0.343 40.418 40.800 -0.066 0.000 0.959 178 D HN 0.129 nan 8.370 nan 0.000 0.452 179 L N 1.637 122.778 121.223 -0.137 0.000 1.970 179 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 179 L C 2.149 178.924 176.870 -0.158 0.000 1.071 179 L CA 1.865 56.616 54.840 -0.148 0.000 0.751 179 L CB -0.544 41.417 42.059 -0.164 0.000 0.889 179 L HN -0.109 nan 8.230 nan 0.000 0.432 180 K N -1.477 118.830 120.400 -0.154 0.000 2.127 180 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 180 K C 1.897 178.431 176.600 -0.110 0.000 1.047 180 K CA 2.003 58.209 56.287 -0.135 0.000 0.927 180 K CB -0.450 31.977 32.500 -0.120 0.000 0.716 180 K HN 0.440 nan 8.250 nan 0.000 0.450 181 T N 1.626 116.120 114.554 -0.100 0.000 2.708 181 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 181 T C 1.903 176.545 174.700 -0.097 0.000 1.037 181 T CA 1.201 63.256 62.100 -0.076 0.000 1.146 181 T CB -0.202 68.633 68.868 -0.056 0.000 0.865 181 T HN 0.146 nan 8.240 nan 0.000 0.435 182 I N 0.967 121.434 120.570 -0.171 0.000 2.151 182 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 182 I C 2.245 178.244 176.117 -0.196 0.000 1.080 182 I CA 1.041 62.164 61.300 -0.296 0.000 1.339 182 I CB -0.477 37.187 38.000 -0.560 0.000 1.039 182 I HN 0.199 nan 8.210 nan 0.000 0.409 183 I N 0.621 121.070 120.570 -0.202 0.000 2.099 183 I HA -0.320 3.849 4.170 -0.001 0.000 0.239 183 I C 2.681 178.789 176.117 -0.015 0.000 1.066 183 I CA 1.656 62.874 61.300 -0.136 0.000 1.324 183 I CB -1.436 36.487 38.000 -0.128 0.000 1.037 183 I HN 0.307 nan 8.210 nan 0.000 0.401 184 R N 0.879 121.363 120.500 -0.028 0.000 2.096 184 R HA -0.213 4.127 4.340 -0.001 0.000 0.240 184 R C 2.354 178.670 176.300 0.027 0.000 1.139 184 R CA 2.060 58.162 56.100 0.003 0.000 0.952 184 R CB -0.237 30.057 30.300 -0.010 0.000 0.854 184 R HN 0.374 nan 8.270 nan 0.000 0.436 185 A N 1.122 123.955 122.820 0.022 0.000 1.883 185 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 185 A C 1.977 179.607 177.584 0.077 0.000 1.186 185 A CA 1.638 53.704 52.037 0.049 0.000 0.624 185 A CB -0.517 18.514 19.000 0.052 0.000 0.822 185 A HN 0.404 nan 8.150 nan 0.000 0.444 186 E N -0.157 120.101 120.200 0.097 0.000 2.118 186 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 186 E C 2.073 178.732 176.600 0.098 0.000 0.992 186 E CA 1.044 57.522 56.400 0.129 0.000 0.804 186 E CB -0.325 29.499 29.700 0.207 0.000 0.741 186 E HN 0.591 nan 8.360 nan 0.000 0.458 187 R N 0.138 120.691 120.500 0.089 0.000 2.285 187 R HA 0.026 4.366 4.340 -0.001 0.000 0.213 187 R C 1.942 178.284 176.300 0.069 0.000 1.068 187 R CA 0.296 56.440 56.100 0.073 0.000 1.004 187 R CB -0.026 30.313 30.300 0.066 0.000 0.873 187 R HN 0.131 nan 8.270 nan 0.000 0.467 188 L N 0.326 121.591 121.223 0.070 0.000 2.607 188 L HA 0.109 4.448 4.340 -0.001 0.000 0.228 188 L C 0.518 177.427 176.870 0.066 0.000 1.123 188 L CA -0.208 54.674 54.840 0.070 0.000 0.890 188 L CB 0.067 42.162 42.059 0.060 0.000 1.103 188 L HN -0.022 nan 8.230 nan 0.000 0.468 189 R N 0.073 120.612 120.500 0.065 0.000 2.734 189 R HA -0.053 4.287 4.340 -0.001 0.000 0.266 189 R C 1.106 177.437 176.300 0.052 0.000 1.044 189 R CA -0.024 56.110 56.100 0.057 0.000 1.128 189 R CB 0.484 30.817 30.300 0.055 0.000 1.010 189 R HN 0.000 nan 8.270 nan 0.000 0.461 190 M N 2.176 121.803 119.600 0.046 0.000 2.080 190 M HA -0.233 4.247 4.480 -0.001 0.000 0.260 190 M C 2.004 178.329 176.300 0.041 0.000 1.068 190 M CA 2.271 57.597 55.300 0.043 0.000 1.109 190 M CB -0.480 32.141 32.600 0.035 0.000 1.342 190 M HN 0.743 nan 8.290 nan 0.000 0.405 191 S N 0.094 115.813 115.700 0.032 0.000 2.365 191 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 191 S C 2.102 176.713 174.600 0.018 0.000 1.039 191 S CA 1.222 59.435 58.200 0.022 0.000 1.033 191 S CB -0.773 62.436 63.200 0.015 0.000 0.887 191 S HN 0.517 nan 8.310 nan 0.000 0.447 192 R N 0.941 121.453 120.500 0.020 0.000 2.062 192 R HA 0.058 4.397 4.340 -0.001 0.000 0.231 192 R C 2.697 179.016 176.300 0.032 0.000 1.136 192 R CA 1.351 57.461 56.100 0.016 0.000 0.948 192 R CB -0.872 29.442 30.300 0.023 0.000 0.845 192 R HN 0.494 nan 8.270 nan 0.000 0.430 193 Q N 0.935 120.777 119.800 0.070 0.000 2.135 193 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 193 Q C 1.993 178.080 176.000 0.145 0.000 0.981 193 Q CA 1.202 57.092 55.803 0.145 0.000 0.856 193 Q CB -0.268 28.568 28.738 0.164 0.000 0.902 193 Q HN 0.313 nan 8.270 nan 0.000 0.425 194 K N 0.430 120.881 120.400 0.085 0.000 2.103 194 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 194 K C 2.036 178.665 176.600 0.049 0.000 1.048 194 K CA 1.512 57.840 56.287 0.068 0.000 0.930 194 K CB 0.180 32.706 32.500 0.043 0.000 0.716 194 K HN 0.024 nan 8.250 nan 0.000 0.444 195 Q N 0.921 120.735 119.800 0.024 0.000 1.969 195 Q HA -0.110 4.230 4.340 -0.001 0.000 0.198 195 Q C 2.071 178.050 176.000 -0.035 0.000 0.978 195 Q CA 1.627 57.428 55.803 -0.003 0.000 0.830 195 Q CB -0.220 28.510 28.738 -0.013 0.000 0.896 195 Q HN 0.198 nan 8.270 nan 0.000 0.431 196 R N -1.056 119.392 120.500 -0.085 0.000 2.119 196 R HA -0.177 4.162 4.340 -0.001 0.000 0.246 196 R C 0.626 176.739 176.300 -0.313 0.000 1.146 196 R CA 1.899 57.860 56.100 -0.232 0.000 0.962 196 R CB -0.230 29.853 30.300 -0.362 0.000 0.863 196 R HN 0.467 nan 8.270 nan 0.000 0.442 197 H N -0.315 118.761 119.070 0.011 0.000 2.577 197 H HA 0.063 4.619 4.556 -0.001 0.000 0.306 197 H C 0.615 175.947 175.328 0.007 0.000 1.109 197 H CA -0.242 55.811 56.048 0.009 0.000 1.063 197 H CB 0.370 30.138 29.762 0.010 0.000 1.535 197 H HN 0.271 nan 8.280 nan 0.000 0.532 198 D N 1.395 121.836 120.400 0.067 0.000 2.087 198 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 198 D C 2.289 178.618 176.300 0.049 0.000 0.993 198 D CA 1.418 55.447 54.000 0.048 0.000 0.828 198 D CB 0.231 41.043 40.800 0.020 0.000 0.968 198 D HN 0.451 nan 8.370 nan 0.000 0.448 199 A N 1.048 123.893 122.820 0.041 0.000 1.873 199 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 199 A C 2.363 179.974 177.584 0.046 0.000 1.193 199 A CA 2.066 54.125 52.037 0.036 0.000 0.629 199 A CB -1.099 17.918 19.000 0.028 0.000 0.826 199 A HN 0.425 nan 8.150 nan 0.000 0.447 200 L N 0.135 121.402 121.223 0.072 0.000 1.989 200 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 200 L C 2.267 179.161 176.870 0.039 0.000 1.071 200 L CA 2.084 56.961 54.840 0.062 0.000 0.749 200 L CB -0.607 41.505 42.059 0.089 0.000 0.890 200 L HN 0.463 nan 8.230 nan 0.000 0.431 201 I N -0.826 119.774 120.570 0.050 0.000 2.208 201 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 201 I C 2.412 178.543 176.117 0.023 0.000 1.097 201 I CA 1.328 62.646 61.300 0.030 0.000 1.363 201 I CB -0.583 37.440 38.000 0.039 0.000 1.051 201 I HN 0.303 nan 8.210 nan 0.000 0.413 202 S N 0.747 116.463 115.700 0.026 0.000 2.365 202 S HA -0.217 4.252 4.470 -0.001 0.000 0.221 202 S C 2.056 176.665 174.600 0.014 0.000 1.037 202 S CA 1.315 59.526 58.200 0.019 0.000 1.060 202 S CB -0.274 62.937 63.200 0.018 0.000 0.974 202 S HN 0.290 nan 8.310 nan 0.000 0.427 203 K N 1.158 121.568 120.400 0.016 0.000 2.044 203 K HA -0.045 4.275 4.320 -0.001 0.000 0.210 203 K C 2.064 178.669 176.600 0.008 0.000 1.049 203 K CA 1.210 57.504 56.287 0.012 0.000 0.927 203 K CB -0.921 31.587 32.500 0.013 0.000 0.713 203 K HN 0.367 nan 8.250 nan 0.000 0.443 204 L N 0.419 121.646 121.223 0.008 0.000 2.079 204 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 204 L C 2.368 179.240 176.870 0.003 0.000 1.081 204 L CA 1.074 55.916 54.840 0.003 0.000 0.752 204 L CB -0.321 41.738 42.059 -0.001 0.000 0.896 204 L HN 0.147 nan 8.230 nan 0.000 0.433 205 L N -0.926 120.300 121.223 0.006 0.000 2.270 205 L HA 0.098 4.438 4.340 -0.001 0.000 0.210 205 L C 1.750 178.623 176.870 0.005 0.000 1.104 205 L CA -0.134 54.709 54.840 0.005 0.000 0.804 205 L CB -0.523 41.540 42.059 0.007 0.000 0.937 205 L HN 0.164 nan 8.230 nan 0.000 0.450 206 A N 0.000 122.824 122.820 0.006 0.000 2.254 206 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 206 A CA 0.000 52.040 52.037 0.005 0.000 0.836 206 A CB 0.000 19.003 19.000 0.006 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486