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 3ng4_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 D N 1.380 121.766 120.400 -0.023 0.000 2.629 2 D HA 0.373 5.013 4.640 0.000 0.000 0.250 2 D C -2.325 173.962 176.300 -0.021 0.000 1.126 2 D CA -1.426 52.560 54.000 -0.023 0.000 0.852 2 D CB 2.043 42.825 40.800 -0.031 0.000 1.335 2 D HN -0.011 nan 8.370 nan 0.000 0.518 3 P HA 0.167 nan 4.420 nan 0.000 0.255 3 P C -2.136 175.159 177.300 -0.009 0.000 1.357 3 P CA -0.391 62.704 63.100 -0.008 0.000 0.839 3 P CB -0.721 30.977 31.700 -0.003 0.000 1.356 4 P HA 0.258 nan 4.420 nan 0.000 0.276 4 P C -0.203 177.089 177.300 -0.012 0.000 1.235 4 P CA -0.239 62.851 63.100 -0.017 0.000 0.772 4 P CB 0.995 32.680 31.700 -0.025 0.000 0.871 5 A N 2.333 125.150 122.820 -0.005 0.000 2.466 5 A HA 0.354 4.674 4.320 0.000 0.000 0.238 5 A C 0.115 177.694 177.584 -0.008 0.000 1.074 5 A CA -0.010 52.027 52.037 0.000 0.000 0.774 5 A CB -0.301 18.700 19.000 0.001 0.000 1.015 5 A HN 0.804 nan 8.150 nan 0.000 0.498 6 c N 1.117 119.715 118.600 -0.003 0.000 3.135 6 c HA 0.608 5.178 4.570 0.000 0.000 0.428 6 c C 0.331 174.415 174.090 -0.009 0.000 0.972 6 c CA 0.757 57.078 56.329 -0.014 0.000 1.218 6 c CB 0.019 42.512 42.510 -0.028 0.000 1.595 6 c HN 2.882 nan 8.230 nan 0.000 0.576 7 G N 4.364 113.148 108.800 -0.026 0.000 2.741 7 G HA2 0.122 4.082 3.960 0.000 0.000 0.222 7 G HA3 0.122 4.082 3.960 0.000 0.000 0.222 7 G C -0.472 174.407 174.900 -0.034 0.000 1.364 7 G CA -0.017 45.059 45.100 -0.040 0.000 0.866 7 G HN 1.662 nan 8.290 nan 0.000 0.555 8 S N -0.540 115.127 115.700 -0.054 0.000 2.677 8 S HA 0.662 5.132 4.470 0.000 0.000 0.283 8 S C -0.240 174.314 174.600 -0.077 0.000 1.159 8 S CA -0.458 57.711 58.200 -0.051 0.000 1.001 8 S CB 1.051 64.216 63.200 -0.058 0.000 1.032 8 S HN 0.696 nan 8.310 nan 0.000 0.487 9 I N 2.624 123.163 120.570 -0.051 0.000 2.509 9 I HA 0.406 4.576 4.170 0.000 0.000 0.293 9 I C -0.490 175.597 176.117 -0.050 0.000 1.020 9 I CA -1.042 60.222 61.300 -0.059 0.000 1.088 9 I CB 2.074 40.082 38.000 0.014 0.000 1.267 9 I HN 0.254 nan 8.210 nan 0.000 0.430 10 V N 8.133 127.966 119.914 -0.136 0.000 2.415 10 V HA 0.153 4.273 4.120 0.000 0.000 0.267 10 V C -2.022 174.166 176.094 0.158 0.000 1.042 10 V CA -1.286 60.969 62.300 -0.074 0.000 1.000 10 V CB 0.282 31.890 31.823 -0.358 0.000 1.015 10 V HN 0.529 nan 8.190 nan 0.000 0.478 11 P HA 0.273 nan 4.420 nan 0.000 0.274 11 P C 0.751 178.068 177.300 0.028 0.000 1.231 11 P CA -0.431 62.734 63.100 0.108 0.000 0.790 11 P CB 0.797 32.520 31.700 0.039 0.000 0.951 12 R N 1.304 121.728 120.500 -0.126 0.000 2.134 12 R HA -0.206 4.134 4.340 0.000 0.000 0.248 12 R C 2.146 178.019 176.300 -0.711 0.000 1.143 12 R CA 1.646 57.331 56.100 -0.692 0.000 0.957 12 R CB -0.402 29.642 30.300 -0.428 0.000 0.867 12 R HN 0.460 nan 8.270 nan 0.000 0.441 13 R N 0.558 120.865 120.500 -0.321 0.000 2.159 13 R HA -0.165 4.175 4.340 0.000 0.000 0.237 13 R C 2.044 178.261 176.300 -0.139 0.000 1.131 13 R CA 1.229 57.199 56.100 -0.216 0.000 0.982 13 R CB -0.281 29.953 30.300 -0.110 0.000 0.868 13 R HN 0.502 nan 8.270 nan 0.000 0.453 14 E N 0.515 120.674 120.200 -0.068 0.000 2.158 14 E HA -0.113 4.237 4.350 0.000 0.000 0.191 14 E C 1.334 178.039 176.600 0.176 0.000 0.982 14 E CA 0.698 57.133 56.400 0.059 0.000 0.823 14 E CB 0.048 29.808 29.700 0.099 0.000 0.766 14 E HN 0.518 nan 8.360 nan 0.000 0.468 15 W N 0.285 121.652 121.300 0.112 0.000 3.330 15 W HA 0.335 4.995 4.660 0.001 0.000 0.348 15 W C -0.526 176.036 176.519 0.072 0.000 1.205 15 W CA -0.326 57.096 57.345 0.129 0.000 1.841 15 W CB -0.222 29.373 29.460 0.224 0.000 1.084 15 W HN -0.089 nan 8.180 nan 0.000 0.665 16 R N 0.583 121.061 120.500 -0.037 0.000 3.332 16 R HA -0.147 4.193 4.340 0.000 0.000 0.263 16 R C 0.329 176.498 176.300 -0.218 0.000 1.053 16 R CA 0.600 56.643 56.100 -0.095 0.000 0.705 16 R CB -2.171 28.145 30.300 0.026 0.000 1.166 16 R HN 0.247 nan 8.270 nan 0.000 0.427 17 A N 0.965 123.384 122.820 -0.668 0.000 2.425 17 A HA 0.419 4.739 4.320 0.000 0.000 0.249 17 A C 0.871 178.257 177.584 -0.331 0.000 1.084 17 A CA -0.364 51.186 52.037 -0.812 0.000 0.781 17 A CB 0.387 18.419 19.000 -1.612 0.000 1.019 17 A HN 0.330 nan 8.150 nan 0.000 0.490 18 L N 1.513 122.648 121.223 -0.145 0.000 2.483 18 L HA 0.266 4.607 4.340 0.000 0.000 0.276 18 L C 1.242 178.056 176.870 -0.094 0.000 1.213 18 L CA -0.189 54.606 54.840 -0.075 0.000 0.843 18 L CB 0.295 42.352 42.059 -0.004 0.000 1.107 18 L HN 0.850 nan 8.230 nan 0.000 0.487 19 A N 2.549 125.327 122.820 -0.070 0.000 2.531 19 A HA 0.162 4.482 4.320 0.000 0.000 0.236 19 A C 0.384 177.954 177.584 -0.024 0.000 1.062 19 A CA 0.023 52.026 52.037 -0.058 0.000 0.760 19 A CB 0.300 19.275 19.000 -0.041 0.000 0.995 19 A HN 0.664 nan 8.150 nan 0.000 0.501 20 S N 0.224 115.912 115.700 -0.019 0.000 2.545 20 S HA 0.281 4.751 4.470 0.000 0.000 0.275 20 S C 0.527 175.135 174.600 0.012 0.000 1.299 20 S CA -0.454 57.752 58.200 0.010 0.000 1.048 20 S CB 0.403 63.609 63.200 0.010 0.000 0.938 20 S HN 0.613 nan 8.310 nan 0.000 0.496 21 E N 2.235 122.451 120.200 0.026 0.000 2.498 21 E HA 0.161 4.511 4.350 0.000 0.000 0.203 21 E C -0.084 176.528 176.600 0.020 0.000 1.013 21 E CA 0.006 56.419 56.400 0.022 0.000 0.927 21 E CB -0.036 29.681 29.700 0.029 0.000 1.012 21 E HN 0.565 nan 8.360 nan 0.000 0.482 22 c N 1.414 120.026 118.600 0.020 0.000 2.601 22 c HA 0.281 4.851 4.570 0.000 0.000 0.409 22 c C 1.665 175.758 174.090 0.006 0.000 1.293 22 c CA -0.371 55.964 56.329 0.011 0.000 2.101 22 c CB 0.492 43.007 42.510 0.009 0.000 2.639 22 c HN 0.274 nan 8.230 nan 0.000 0.592 23 R N 0.555 121.056 120.500 0.002 0.000 2.507 23 R HA 0.120 4.460 4.340 0.000 0.000 0.230 23 R C -0.033 176.269 176.300 0.003 0.000 0.897 23 R CA 0.015 56.117 56.100 0.004 0.000 1.006 23 R CB -0.101 30.201 30.300 0.004 0.000 1.341 23 R HN 0.748 nan 8.270 nan 0.000 0.604 24 E N 2.356 122.554 120.200 -0.004 0.000 2.265 24 E HA 0.096 4.446 4.350 0.000 0.000 0.272 24 E C -0.246 176.358 176.600 0.006 0.000 1.067 24 E CA 0.204 56.601 56.400 -0.004 0.000 0.900 24 E CB 0.646 30.335 29.700 -0.018 0.000 1.017 24 E HN -0.059 nan 8.360 nan 0.000 0.431 25 R N 2.584 123.094 120.500 0.015 0.000 2.560 25 R HA 0.368 4.708 4.340 0.000 0.000 0.270 25 R C 0.047 176.370 176.300 0.038 0.000 1.074 25 R CA -0.647 55.471 56.100 0.031 0.000 1.140 25 R CB 0.761 31.081 30.300 0.034 0.000 1.073 25 R HN 0.368 nan 8.270 nan 0.000 0.527 26 L N 0.580 121.839 121.223 0.061 0.000 2.399 26 L HA 0.246 4.586 4.340 0.000 0.000 0.266 26 L C 0.247 177.158 176.870 0.069 0.000 1.114 26 L CA -0.259 54.627 54.840 0.077 0.000 0.804 26 L CB 1.658 43.788 42.059 0.119 0.000 1.146 26 L HN 0.559 nan 8.230 nan 0.000 0.451 27 T N 2.691 117.283 114.554 0.063 0.000 2.733 27 T HA 0.315 4.665 4.350 0.000 0.000 0.294 27 T C 0.076 174.808 174.700 0.052 0.000 0.956 27 T CA -0.436 61.693 62.100 0.049 0.000 0.987 27 T CB 0.340 69.230 68.868 0.036 0.000 0.920 27 T HN 0.399 nan 8.240 nan 0.000 0.470 28 R N 3.896 124.422 120.500 0.043 0.000 2.390 28 R HA 0.355 4.696 4.340 0.000 0.000 0.291 28 R C -1.919 174.390 176.300 0.015 0.000 1.070 28 R CA -1.340 54.778 56.100 0.031 0.000 1.014 28 R CB 0.419 30.730 30.300 0.019 0.000 1.007 28 R HN 0.444 nan 8.270 nan 0.000 0.466 29 P HA 0.145 nan 4.420 nan 0.000 0.286 29 P C -0.766 176.550 177.300 0.027 0.000 1.261 29 P CA -0.463 62.639 63.100 0.003 0.000 0.821 29 P CB 1.169 32.860 31.700 -0.015 0.000 1.013 30 V N 4.041 123.986 119.914 0.052 0.000 2.530 30 V HA 0.168 4.288 4.120 0.000 0.000 0.282 30 V C 2.135 178.266 176.094 0.062 0.000 1.048 30 V CA -0.121 62.236 62.300 0.095 0.000 0.997 30 V CB 0.842 32.770 31.823 0.175 0.000 0.987 30 V HN 0.665 nan 8.190 nan 0.000 0.477 31 R N 3.105 123.599 120.500 -0.010 0.000 2.127 31 R HA 0.044 4.384 4.340 0.000 0.000 0.217 31 R C -0.357 175.813 176.300 -0.217 0.000 1.074 31 R CA 0.820 56.791 56.100 -0.214 0.000 0.991 31 R CB 0.203 30.180 30.300 -0.539 0.000 0.895 31 R HN 0.650 nan 8.270 nan 0.000 0.450 32 Y N -0.824 119.648 120.300 0.286 0.000 2.468 32 Y HA 0.452 5.002 4.550 0.000 0.000 0.342 32 Y C -0.535 175.551 175.900 0.310 0.000 1.021 32 Y CA -1.086 57.213 58.100 0.332 0.000 1.079 32 Y CB 2.198 40.912 38.460 0.423 0.000 1.226 32 Y HN -0.357 nan 8.280 nan 0.000 0.460 33 V N 3.552 123.751 119.914 0.475 0.000 2.444 33 V HA 0.463 4.583 4.120 0.000 0.000 0.294 33 V C -0.819 175.448 176.094 0.288 0.000 1.022 33 V CA -0.922 61.585 62.300 0.346 0.000 0.850 33 V CB 1.604 33.613 31.823 0.310 0.000 0.992 33 V HN 0.541 nan 8.190 nan 0.000 0.426 34 V N 5.617 125.657 119.914 0.210 0.000 2.370 34 V HA 0.451 4.571 4.120 0.000 0.000 0.283 34 V C -0.043 176.118 176.094 0.111 0.000 1.023 34 V CA -0.660 61.723 62.300 0.138 0.000 0.857 34 V CB 1.731 33.630 31.823 0.128 0.000 0.985 34 V HN 0.586 nan 8.190 nan 0.000 0.443 35 V N 5.063 125.064 119.914 0.146 0.000 2.407 35 V HA 0.607 4.727 4.120 0.000 0.000 0.278 35 V C 0.437 176.639 176.094 0.180 0.000 1.037 35 V CA -0.007 62.393 62.300 0.168 0.000 0.900 35 V CB 1.541 33.447 31.823 0.138 0.000 0.983 35 V HN 1.079 nan 8.190 nan 0.000 0.459 36 S N 3.665 119.483 115.700 0.196 0.000 2.751 36 S HA 0.767 5.237 4.470 0.000 0.000 0.310 36 S C -0.840 173.980 174.600 0.366 0.000 1.128 36 S CA -0.808 57.578 58.200 0.310 0.000 0.931 36 S CB 2.134 65.512 63.200 0.297 0.000 1.177 36 S HN 0.909 nan 8.310 nan 0.000 0.530 37 H N -1.356 117.859 119.070 0.241 0.000 2.621 37 H HA 0.545 5.101 4.556 0.001 0.000 0.360 37 H C 0.836 176.268 175.328 0.174 0.000 1.163 37 H CA -0.246 55.955 56.048 0.256 0.000 1.194 37 H CB 0.547 30.527 29.762 0.363 0.000 1.649 37 H HN 0.751 nan 8.280 nan 0.000 0.532 38 T N -1.651 112.941 114.554 0.063 0.000 2.995 38 T HA 0.131 4.481 4.350 0.000 0.000 0.269 38 T C 1.403 176.010 174.700 -0.156 0.000 1.091 38 T CA 1.002 63.111 62.100 0.015 0.000 1.128 38 T CB -0.610 68.256 68.868 -0.004 0.000 0.891 38 T HN 1.336 nan 8.240 nan 0.000 0.492 39 A N 0.232 122.795 122.820 -0.428 0.000 2.887 39 A HA 0.057 4.377 4.320 0.000 0.000 0.257 39 A C 0.877 178.313 177.584 -0.247 0.000 1.372 39 A CA 1.023 52.764 52.037 -0.495 0.000 0.879 39 A CB -2.161 16.575 19.000 -0.440 0.000 1.082 39 A HN 1.245 nan 8.150 nan 0.000 0.703 40 G N -1.174 107.515 108.800 -0.184 0.000 2.753 40 G HA2 0.624 4.584 3.960 0.000 0.000 0.285 40 G HA3 0.624 4.584 3.960 0.000 0.000 0.285 40 G C 0.169 174.988 174.900 -0.135 0.000 1.344 40 G CA 0.283 45.292 45.100 -0.151 0.000 1.050 40 G HN 0.895 nan 8.290 nan 0.000 0.532 41 S N -0.391 115.225 115.700 -0.141 0.000 2.573 41 S HA 0.318 4.789 4.470 0.000 0.000 0.277 41 S C 0.116 174.642 174.600 -0.122 0.000 1.346 41 S CA -0.149 57.944 58.200 -0.179 0.000 1.034 41 S CB 0.420 63.501 63.200 -0.198 0.000 0.879 41 S HN 0.802 nan 8.310 nan 0.000 0.528 42 H N -1.581 117.445 119.070 -0.073 0.000 2.585 42 H HA 0.812 5.369 4.556 0.000 0.000 0.338 42 H C -0.176 175.139 175.328 -0.022 0.000 1.295 42 H CA -1.223 54.809 56.048 -0.027 0.000 1.356 42 H CB 0.412 30.178 29.762 0.007 0.000 1.736 42 H HN 0.765 nan 8.280 nan 0.000 0.629 43 c N 0.131 118.843 118.600 0.188 0.000 3.082 43 c HA 0.472 5.042 4.570 0.000 0.000 0.324 43 c C -0.852 173.323 174.090 0.140 0.000 1.210 43 c CA -0.598 55.784 56.329 0.087 0.000 1.366 43 c CB 1.601 44.103 42.510 -0.013 0.000 1.756 43 c HN 1.073 nan 8.230 nan 0.000 0.485 44 D N -0.099 120.370 120.400 0.115 0.000 2.620 44 D HA 0.285 4.925 4.640 0.000 0.000 0.260 44 D C 0.167 176.518 176.300 0.084 0.000 1.367 44 D CA 0.256 54.322 54.000 0.110 0.000 0.805 44 D CB 0.172 41.041 40.800 0.115 0.000 1.096 44 D HN 1.022 nan 8.370 nan 0.000 0.488 45 T N -4.065 110.535 114.554 0.076 0.000 2.903 45 T HA 0.506 4.856 4.350 0.000 0.000 0.299 45 T C -2.426 172.329 174.700 0.092 0.000 1.093 45 T CA -1.851 60.292 62.100 0.073 0.000 1.002 45 T CB 2.660 71.561 68.868 0.055 0.000 1.127 45 T HN -0.418 nan 8.240 nan 0.000 0.488 46 P HA -0.020 nan 4.420 nan 0.000 0.216 46 P C 1.614 179.001 177.300 0.144 0.000 1.150 46 P CA 1.564 64.759 63.100 0.159 0.000 0.837 46 P CB -0.160 31.613 31.700 0.121 0.000 0.786 47 A N 0.046 122.922 122.820 0.093 0.000 1.873 47 A HA -0.168 4.153 4.320 0.000 0.000 0.215 47 A C 2.375 179.987 177.584 0.047 0.000 1.186 47 A CA 2.284 54.366 52.037 0.075 0.000 0.616 47 A CB -1.577 17.456 19.000 0.054 0.000 0.823 47 A HN 0.332 nan 8.150 nan 0.000 0.442 48 S N -1.175 114.542 115.700 0.028 0.000 2.402 48 S HA -0.157 4.313 4.470 0.000 0.000 0.229 48 S C 1.846 176.412 174.600 -0.057 0.000 1.021 48 S CA 1.319 59.515 58.200 -0.008 0.000 0.974 48 S CB -1.097 62.101 63.200 -0.003 0.000 0.800 48 S HN 0.540 nan 8.310 nan 0.000 0.484 49 c N 1.726 120.289 118.600 -0.063 0.000 2.464 49 c HA 0.437 5.007 4.570 0.000 0.000 0.278 49 c C 3.222 177.024 174.090 -0.480 0.000 1.375 49 c CA 0.182 56.360 56.329 -0.252 0.000 1.761 49 c CB -1.501 40.902 42.510 -0.178 0.000 1.944 49 c HN 0.757 nan 8.230 nan 0.000 0.509 50 A N 0.175 122.908 122.820 -0.145 0.000 1.930 50 A HA -0.227 4.093 4.320 0.000 0.000 0.217 50 A C 2.083 179.649 177.584 -0.030 0.000 1.175 50 A CA 1.990 54.028 52.037 0.002 0.000 0.627 50 A CB -0.584 18.560 19.000 0.239 0.000 0.815 50 A HN 0.551 nan 8.150 nan 0.000 0.443 51 Q N -0.604 119.176 119.800 -0.032 0.000 2.079 51 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 51 Q C 2.172 178.123 176.000 -0.082 0.000 0.974 51 Q CA 2.230 58.023 55.803 -0.017 0.000 0.840 51 Q CB -0.402 28.328 28.738 -0.014 0.000 0.898 51 Q HN 0.591 nan 8.270 nan 0.000 0.430 52 Q N -0.298 119.403 119.800 -0.166 0.000 2.096 52 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 52 Q C 1.844 177.674 176.000 -0.284 0.000 0.982 52 Q CA 2.055 57.735 55.803 -0.206 0.000 0.850 52 Q CB -0.752 27.853 28.738 -0.222 0.000 0.901 52 Q HN 0.462 nan 8.270 nan 0.000 0.422 53 A N 0.036 122.566 122.820 -0.482 0.000 1.902 53 A HA -0.258 4.062 4.320 0.000 0.000 0.217 53 A C 2.077 179.419 177.584 -0.404 0.000 1.181 53 A CA 1.733 53.341 52.037 -0.716 0.000 0.623 53 A CB -0.722 17.430 19.000 -1.413 0.000 0.818 53 A HN 0.563 nan 8.150 nan 0.000 0.443 54 Q N -0.509 119.275 119.800 -0.026 0.000 2.084 54 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 54 Q C 1.746 177.808 176.000 0.103 0.000 0.978 54 Q CA 1.703 57.668 55.803 0.271 0.000 0.844 54 Q CB -0.142 28.753 28.738 0.263 0.000 0.898 54 Q HN 0.677 nan 8.270 nan 0.000 0.426 55 N N -0.312 118.389 118.700 0.001 0.000 2.084 55 N HA -0.134 4.606 4.740 0.000 0.000 0.190 55 N C 1.817 177.311 175.510 -0.027 0.000 1.030 55 N CA 1.285 54.330 53.050 -0.009 0.000 0.849 55 N CB -0.476 37.984 38.487 -0.045 0.000 1.012 55 N HN 0.066 nan 8.380 nan 0.000 0.423 56 V N 1.548 121.397 119.914 -0.108 0.000 2.295 56 V HA -0.230 3.890 4.120 0.000 0.000 0.246 56 V C 2.551 178.506 176.094 -0.231 0.000 1.049 56 V CA 1.676 63.860 62.300 -0.194 0.000 1.024 56 V CB -0.641 31.059 31.823 -0.205 0.000 0.648 56 V HN 0.402 nan 8.190 nan 0.000 0.447 57 Q N -0.280 119.484 119.800 -0.061 0.000 2.084 57 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 57 Q C 2.495 178.556 176.000 0.102 0.000 0.978 57 Q CA 2.085 57.946 55.803 0.097 0.000 0.844 57 Q CB -0.241 28.709 28.738 0.352 0.000 0.898 57 Q HN 0.598 nan 8.270 nan 0.000 0.426 58 S N -0.640 115.115 115.700 0.091 0.000 2.365 58 S HA -0.232 4.238 4.470 0.000 0.000 0.225 58 S C 1.756 176.376 174.600 0.034 0.000 1.039 58 S CA 1.467 59.706 58.200 0.065 0.000 1.033 58 S CB -0.563 62.675 63.200 0.063 0.000 0.887 58 S HN 0.636 nan 8.310 nan 0.000 0.447 59 Y N 1.454 121.716 120.300 -0.063 0.000 2.097 59 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 59 Y C 2.273 178.138 175.900 -0.059 0.000 1.152 59 Y CA 2.386 60.445 58.100 -0.069 0.000 1.136 59 Y CB -0.764 37.650 38.460 -0.077 0.000 0.975 59 Y HN 0.527 nan 8.280 nan 0.000 0.498 60 H N -2.088 116.944 119.070 -0.063 0.000 2.352 60 H HA -0.173 4.383 4.556 0.000 0.000 0.299 60 H C 2.203 177.361 175.328 -0.284 0.000 1.097 60 H CA 1.369 57.239 56.048 -0.298 0.000 1.311 60 H CB -0.044 29.735 29.762 0.029 0.000 1.377 60 H HN 0.246 nan 8.280 nan 0.000 0.504 61 V N 0.717 120.657 119.914 0.043 0.000 2.331 61 V HA -0.134 3.986 4.120 0.000 0.000 0.242 61 V C 2.365 178.419 176.094 -0.068 0.000 1.034 61 V CA 1.229 63.550 62.300 0.036 0.000 1.027 61 V CB -0.119 31.756 31.823 0.085 0.000 0.667 61 V HN 0.328 nan 8.190 nan 0.000 0.457 62 R N 0.592 121.036 120.500 -0.093 0.000 2.090 62 R HA -0.037 4.303 4.340 0.000 0.000 0.228 62 R C 1.860 178.034 176.300 -0.211 0.000 1.110 62 R CA 1.318 57.347 56.100 -0.119 0.000 0.973 62 R CB -0.741 29.508 30.300 -0.085 0.000 0.869 62 R HN 0.492 nan 8.270 nan 0.000 0.440 63 N N 0.079 118.554 118.700 -0.374 0.000 2.428 63 N HA 0.094 4.834 4.740 0.000 0.000 0.181 63 N C 1.762 176.968 175.510 -0.508 0.000 1.028 63 N CA 0.527 53.269 53.050 -0.513 0.000 0.877 63 N CB -0.023 37.899 38.487 -0.942 0.000 1.064 63 N HN 0.056 nan 8.380 nan 0.000 0.434 64 L N -0.340 120.495 121.223 -0.647 0.000 2.492 64 L HA 0.204 4.544 4.340 0.000 0.000 0.223 64 L C 0.914 177.489 176.870 -0.491 0.000 1.132 64 L CA 0.482 54.885 54.840 -0.728 0.000 0.850 64 L CB -0.449 40.726 42.059 -1.473 0.000 0.966 64 L HN 0.295 nan 8.230 nan 0.000 0.454 65 G N -1.007 107.622 108.800 -0.285 0.000 2.153 65 G HA2 -0.243 3.718 3.960 0.000 0.000 0.252 65 G HA3 -0.243 3.718 3.960 0.000 0.000 0.252 65 G C -0.083 174.893 174.900 0.128 0.000 0.994 65 G CA -0.242 44.819 45.100 -0.064 0.000 0.698 65 G HN 0.158 nan 8.290 nan 0.000 0.521 66 W N -0.684 120.598 121.300 -0.030 0.000 2.129 66 W HA 0.505 5.165 4.660 0.000 0.000 0.349 66 W C 1.947 178.464 176.519 -0.003 0.000 1.279 66 W CA -0.910 56.420 57.345 -0.025 0.000 1.306 66 W CB -0.363 29.070 29.460 -0.045 0.000 1.140 66 W HN 0.525 nan 8.180 nan 0.000 0.613 67 c N -1.364 117.368 118.600 0.220 0.000 2.472 67 c HA 0.069 4.639 4.570 0.000 0.000 0.278 67 c C 0.289 174.458 174.090 0.131 0.000 1.447 67 c CA 0.528 56.932 56.329 0.125 0.000 1.773 67 c CB -1.299 41.249 42.510 0.063 0.000 1.793 67 c HN 0.569 nan 8.230 nan 0.000 0.544 68 D N -1.892 118.627 120.400 0.198 0.000 2.764 68 D HA 0.214 4.854 4.640 0.000 0.000 0.293 68 D C -0.926 175.565 176.300 0.318 0.000 1.287 68 D CA -0.410 53.712 54.000 0.203 0.000 0.768 68 D CB 1.417 42.297 40.800 0.133 0.000 1.288 68 D HN 0.017 nan 8.370 nan 0.000 0.426 69 V N 1.320 121.435 119.914 0.336 0.000 2.843 69 V HA 0.322 4.443 4.120 0.000 0.000 0.305 69 V C 1.594 177.928 176.094 0.400 0.000 1.120 69 V CA 1.663 64.222 62.300 0.432 0.000 1.254 69 V CB 0.995 33.018 31.823 0.333 0.000 0.901 69 V HN 0.710 nan 8.190 nan 0.000 0.503 70 G N 5.244 114.364 108.800 0.533 0.000 2.484 70 G HA2 -0.097 3.864 3.960 0.000 0.000 0.218 70 G HA3 -0.097 3.864 3.960 0.000 0.000 0.218 70 G C 0.238 175.086 174.900 -0.088 0.000 1.130 70 G CA 0.326 45.421 45.100 -0.007 0.000 0.784 70 G HN 0.692 nan 8.290 nan 0.000 0.543 71 Y N 0.176 120.626 120.300 0.250 0.000 2.335 71 Y HA 0.308 4.858 4.550 0.000 0.000 0.323 71 Y C 1.439 177.297 175.900 -0.070 0.000 1.224 71 Y CA -1.238 56.903 58.100 0.069 0.000 1.241 71 Y CB 0.710 39.206 38.460 0.059 0.000 1.235 71 Y HN -0.120 nan 8.280 nan 0.000 0.492 72 N N 0.962 119.630 118.700 -0.054 0.000 2.270 72 N HA -0.039 4.702 4.740 0.000 0.000 0.181 72 N C -0.842 174.097 175.510 -0.952 0.000 1.016 72 N CA 1.235 54.017 53.050 -0.447 0.000 0.870 72 N CB 0.140 38.395 38.487 -0.386 0.000 0.979 72 N HN 0.385 nan 8.380 nan 0.000 0.431 73 F N -0.415 119.484 119.950 -0.085 0.000 2.654 73 F HA 0.440 4.967 4.527 0.000 0.000 0.308 73 F C -0.870 174.857 175.800 -0.122 0.000 1.108 73 F CA -0.896 57.027 58.000 -0.129 0.000 0.957 73 F CB 1.226 40.066 39.000 -0.267 0.000 1.309 73 F HN -0.338 nan 8.300 nan 0.000 0.446 74 L N 3.707 124.975 121.223 0.074 0.000 2.354 74 L HA 0.663 5.004 4.340 0.000 0.000 0.269 74 L C -0.977 175.856 176.870 -0.062 0.000 1.005 74 L CA -0.576 54.217 54.840 -0.078 0.000 0.819 74 L CB 1.767 43.738 42.059 -0.147 0.000 1.311 74 L HN 0.295 nan 8.230 nan 0.000 0.423 75 I N 1.313 121.751 120.570 -0.220 0.000 2.406 75 I HA 0.551 4.721 4.170 0.000 0.000 0.290 75 I C 0.499 176.568 176.117 -0.081 0.000 0.999 75 I CA -0.372 60.776 61.300 -0.253 0.000 1.124 75 I CB 1.343 38.860 38.000 -0.806 0.000 1.289 75 I HN 0.642 nan 8.210 nan 0.000 0.441 76 G N 3.825 112.678 108.800 0.087 0.000 2.412 76 G HA2 0.382 4.342 3.960 0.000 0.000 0.318 76 G HA3 0.382 4.342 3.960 0.000 0.000 0.318 76 G C 0.364 175.345 174.900 0.136 0.000 1.146 76 G CA -0.346 44.825 45.100 0.118 0.000 0.882 76 G HN 0.697 nan 8.290 nan 0.000 0.501 77 E N 0.290 120.584 120.200 0.158 0.000 2.515 77 E HA -0.103 4.247 4.350 0.000 0.000 0.201 77 E C 0.984 177.654 176.600 0.117 0.000 1.071 77 E CA 0.596 57.087 56.400 0.151 0.000 0.880 77 E CB 0.310 30.107 29.700 0.162 0.000 0.828 77 E HN 0.664 nan 8.360 nan 0.000 0.540 78 D N -0.423 120.050 120.400 0.122 0.000 2.349 78 D HA -0.021 4.619 4.640 0.000 0.000 0.224 78 D C 1.316 177.667 176.300 0.084 0.000 1.029 78 D CA 0.707 54.771 54.000 0.107 0.000 0.879 78 D CB -0.009 40.872 40.800 0.134 0.000 0.906 78 D HN 0.151 nan 8.370 nan 0.000 0.528 79 G N 0.137 108.985 108.800 0.081 0.000 2.136 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 79 G C -0.064 174.842 174.900 0.009 0.000 0.989 79 G CA 0.382 45.508 45.100 0.044 0.000 0.682 79 G HN 0.412 nan 8.290 nan 0.000 0.522 80 L N -0.076 121.164 121.223 0.028 0.000 2.334 80 L HA 0.730 5.070 4.340 0.000 0.000 0.273 80 L C 0.433 177.219 176.870 -0.140 0.000 1.013 80 L CA -1.420 53.366 54.840 -0.090 0.000 0.816 80 L CB 2.055 44.017 42.059 -0.162 0.000 1.278 80 L HN -0.094 nan 8.230 nan 0.000 0.431 81 V N 1.731 121.488 119.914 -0.263 0.000 2.427 81 V HA 0.292 4.412 4.120 0.000 0.000 0.286 81 V C -0.816 175.051 176.094 -0.379 0.000 1.034 81 V CA -0.446 61.726 62.300 -0.212 0.000 0.893 81 V CB 1.160 32.858 31.823 -0.208 0.000 0.982 81 V HN 0.383 nan 8.190 nan 0.000 0.452 82 Y N 2.291 122.566 120.300 -0.042 0.000 2.328 82 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 82 Y C 0.636 176.630 175.900 0.158 0.000 1.008 82 Y CA -0.487 57.590 58.100 -0.039 0.000 1.129 82 Y CB 1.157 39.371 38.460 -0.411 0.000 1.185 82 Y HN 0.661 nan 8.280 nan 0.000 0.476 83 E N 2.372 122.833 120.200 0.434 0.000 2.366 83 E HA 0.271 4.622 4.350 0.000 0.000 0.266 83 E C 0.214 177.041 176.600 0.378 0.000 1.015 83 E CA 0.118 56.748 56.400 0.383 0.000 0.906 83 E CB 0.532 30.426 29.700 0.323 0.000 0.979 83 E HN 0.926 nan 8.360 nan 0.000 0.443 84 G N 4.012 112.790 108.800 -0.036 0.000 3.441 84 G HA2 0.035 3.995 3.960 0.000 0.000 0.195 84 G HA3 0.035 3.995 3.960 0.000 0.000 0.195 84 G C 0.618 175.472 174.900 -0.077 0.000 1.633 84 G CA -0.391 44.737 45.100 0.047 0.000 0.895 84 G HN 0.575 nan 8.290 nan 0.000 0.654 85 R N 0.356 120.758 120.500 -0.163 0.000 2.235 85 R HA 0.222 4.562 4.340 0.000 0.000 0.213 85 R C 1.314 177.458 176.300 -0.260 0.000 1.059 85 R CA 0.675 56.693 56.100 -0.138 0.000 0.997 85 R CB -0.410 29.845 30.300 -0.076 0.000 0.884 85 R HN 0.822 nan 8.270 nan 0.000 0.462 86 G N -0.055 108.358 108.800 -0.646 0.000 2.728 86 G HA2 -0.275 3.685 3.960 0.000 0.000 0.294 86 G HA3 -0.275 3.685 3.960 0.000 0.000 0.294 86 G C -0.045 174.619 174.900 -0.394 0.000 1.342 86 G CA -0.196 44.489 45.100 -0.692 0.000 0.866 86 G HN 0.383 nan 8.290 nan 0.000 0.534 87 W N -0.036 121.319 121.300 0.091 0.000 2.519 87 W HA 0.100 4.760 4.660 0.000 0.000 0.266 87 W C 2.292 178.861 176.519 0.082 0.000 1.253 87 W CA 0.663 58.111 57.345 0.172 0.000 1.274 87 W CB 0.072 29.648 29.460 0.195 0.000 1.114 87 W HN 0.453 nan 8.180 nan 0.000 0.596 88 N N -0.452 118.398 118.700 0.250 0.000 2.220 88 N HA 0.093 4.834 4.740 0.000 0.000 0.195 88 N C 0.082 175.651 175.510 0.097 0.000 1.123 88 N CA 0.589 53.738 53.050 0.165 0.000 0.874 88 N CB 0.719 39.286 38.487 0.134 0.000 0.995 88 N HN -0.045 nan 8.380 nan 0.000 0.498 89 I N 1.390 121.997 120.570 0.063 0.000 2.404 89 I HA 0.187 4.357 4.170 0.000 0.000 0.293 89 I C 0.643 176.780 176.117 0.033 0.000 0.992 89 I CA -0.786 60.533 61.300 0.031 0.000 1.149 89 I CB 2.016 40.019 38.000 0.004 0.000 1.315 89 I HN -0.163 nan 8.210 nan 0.000 0.446 90 K N 4.043 124.459 120.400 0.026 0.000 2.451 90 K HA 0.284 4.605 4.320 0.000 0.000 0.280 90 K C 0.320 176.915 176.600 -0.009 0.000 1.020 90 K CA 0.029 56.329 56.287 0.022 0.000 1.008 90 K CB 0.755 33.249 32.500 -0.010 0.000 0.917 90 K HN 0.880 nan 8.250 nan 0.000 0.478 91 G N 1.715 110.536 108.800 0.035 0.000 2.568 91 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 91 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 91 G C -1.155 173.608 174.900 -0.228 0.000 1.347 91 G CA -0.594 44.519 45.100 0.021 0.000 1.039 91 G HN 0.698 nan 8.290 nan 0.000 0.523 92 A N -0.538 122.077 122.820 -0.341 0.000 2.893 92 A HA 0.620 4.940 4.320 0.000 0.000 0.333 92 A C -0.094 177.135 177.584 -0.592 0.000 1.152 92 A CA -0.267 51.325 52.037 -0.741 0.000 0.782 92 A CB -0.110 18.023 19.000 -1.446 0.000 1.108 92 A HN 1.027 nan 8.150 nan 0.000 0.469 93 H N -2.191 116.718 119.070 -0.268 0.000 3.935 93 H HA 0.546 5.102 4.556 0.000 0.000 0.264 93 H C 0.472 175.742 175.328 -0.097 0.000 1.148 93 H CA 0.637 56.603 56.048 -0.137 0.000 1.177 93 H CB 0.464 30.236 29.762 0.017 0.000 1.511 93 H HN 0.543 nan 8.280 nan 0.000 0.745 94 A N 0.785 123.437 122.820 -0.280 0.000 2.592 94 A HA 0.701 5.022 4.320 0.000 0.000 0.290 94 A C 0.998 178.640 177.584 0.097 0.000 0.998 94 A CA 0.163 52.204 52.037 0.008 0.000 0.983 94 A CB -0.309 18.762 19.000 0.119 0.000 1.240 94 A HN 1.088 nan 8.150 nan 0.000 0.535 95 G N 0.378 109.179 108.800 0.002 0.000 2.746 95 G HA2 -0.088 3.872 3.960 0.000 0.000 0.685 95 G HA3 -0.088 3.872 3.960 0.000 0.000 0.685 95 G C -1.585 173.312 174.900 -0.005 0.000 1.350 95 G CA -0.205 44.920 45.100 0.041 0.000 0.837 95 G HN 0.118 nan 8.290 nan 0.000 0.564 96 P HA -0.040 nan 4.420 nan 0.000 0.221 96 P C 1.680 178.933 177.300 -0.079 0.000 1.150 96 P CA 2.021 65.088 63.100 -0.056 0.000 0.800 96 P CB -0.014 31.661 31.700 -0.043 0.000 0.787 97 T N -1.644 112.865 114.554 -0.074 0.000 2.812 97 T HA -0.089 4.262 4.350 0.000 0.000 0.264 97 T C 1.338 175.763 174.700 -0.458 0.000 1.042 97 T CA 1.335 63.269 62.100 -0.277 0.000 1.140 97 T CB -0.567 68.109 68.868 -0.322 0.000 0.870 97 T HN 0.211 nan 8.240 nan 0.000 0.445 98 W N 1.165 122.427 121.300 -0.063 0.000 2.683 98 W HA 0.268 4.928 4.660 0.000 0.000 0.267 98 W C 2.157 178.639 176.519 -0.062 0.000 1.243 98 W CA -0.627 56.686 57.345 -0.053 0.000 1.380 98 W CB -0.316 29.122 29.460 -0.036 0.000 1.063 98 W HN 0.070 nan 8.180 nan 0.000 0.599 99 N N 1.232 119.933 118.700 0.001 0.000 2.060 99 N HA -0.185 4.555 4.740 0.000 0.000 0.195 99 N C -0.845 174.652 175.510 -0.021 0.000 1.028 99 N CA 1.928 54.881 53.050 -0.161 0.000 0.861 99 N CB -2.102 36.220 38.487 -0.275 0.000 1.029 99 N HN 0.132 nan 8.380 nan 0.000 0.428 100 P HA 0.013 nan 4.420 nan 0.000 0.237 100 P C 0.943 178.281 177.300 0.063 0.000 1.178 100 P CA 0.926 64.027 63.100 0.003 0.000 0.766 100 P CB -0.105 31.573 31.700 -0.037 0.000 0.876 101 I N -3.875 116.765 120.570 0.117 0.000 4.050 101 I HA 0.329 4.499 4.170 0.000 0.000 0.327 101 I C 0.022 176.373 176.117 0.391 0.000 1.473 101 I CA -0.549 60.877 61.300 0.210 0.000 1.124 101 I CB 0.288 38.390 38.000 0.171 0.000 1.129 101 I HN -0.178 nan 8.210 nan 0.000 0.428 102 S N 0.407 116.331 115.700 0.373 0.000 2.638 102 S HA 0.688 5.159 4.470 0.000 0.000 0.274 102 S C -0.998 173.837 174.600 0.392 0.000 1.157 102 S CA -0.783 57.691 58.200 0.457 0.000 0.826 102 S CB 2.505 66.052 63.200 0.577 0.000 1.139 102 S HN 0.063 nan 8.310 nan 0.000 0.474 103 I N 1.461 122.237 120.570 0.342 0.000 2.404 103 I HA 0.530 4.700 4.170 0.000 0.000 0.293 103 I C 0.670 176.809 176.117 0.038 0.000 0.992 103 I CA -0.239 61.206 61.300 0.241 0.000 1.149 103 I CB 1.097 39.289 38.000 0.320 0.000 1.315 103 I HN 1.024 nan 8.210 nan 0.000 0.446 104 G N 7.415 115.994 108.800 -0.367 0.000 2.335 104 G HA2 0.646 4.606 3.960 0.000 0.000 0.314 104 G HA3 0.646 4.606 3.960 0.000 0.000 0.314 104 G C -0.507 174.274 174.900 -0.198 0.000 1.129 104 G CA -0.400 44.222 45.100 -0.797 0.000 0.912 104 G HN 0.610 nan 8.290 nan 0.000 0.443 105 I N 0.073 120.609 120.570 -0.057 0.000 2.441 105 I HA 0.806 4.976 4.170 0.000 0.000 0.295 105 I C -0.416 175.647 176.117 -0.090 0.000 0.994 105 I CA -0.780 60.510 61.300 -0.016 0.000 1.144 105 I CB 2.535 40.556 38.000 0.035 0.000 1.314 105 I HN 0.306 nan 8.210 nan 0.000 0.445 106 S N 5.352 120.885 115.700 -0.279 0.000 2.532 106 S HA 0.628 5.098 4.470 0.000 0.000 0.299 106 S C -0.938 173.540 174.600 -0.204 0.000 1.105 106 S CA -0.505 57.483 58.200 -0.354 0.000 1.018 106 S CB 0.795 63.230 63.200 -1.277 0.000 1.021 106 S HN 0.494 nan 8.310 nan 0.000 0.483 107 F N 4.014 123.936 119.950 -0.046 0.000 2.424 107 F HA 0.364 4.891 4.527 0.001 0.000 0.356 107 F C 0.960 176.856 175.800 0.161 0.000 1.110 107 F CA -0.452 57.585 58.000 0.062 0.000 1.161 107 F CB 0.909 39.919 39.000 0.016 0.000 1.115 107 F HN 0.347 nan 8.300 nan 0.000 0.507 108 M N 4.481 124.203 119.600 0.203 0.000 2.429 108 M HA 0.373 4.853 4.480 0.000 0.000 0.334 108 M C 0.476 176.916 176.300 0.234 0.000 1.560 108 M CA 0.242 55.613 55.300 0.118 0.000 1.291 108 M CB -0.531 32.048 32.600 -0.035 0.000 1.754 108 M HN 0.845 nan 8.290 nan 0.000 0.456 109 G N 2.169 111.052 108.800 0.137 0.000 2.341 109 G HA2 0.021 3.982 3.960 0.000 0.000 0.293 109 G HA3 0.021 3.982 3.960 0.000 0.000 0.293 109 G C -2.095 172.579 174.900 -0.376 0.000 1.298 109 G CA -0.877 44.147 45.100 -0.128 0.000 0.868 109 G HN 0.533 nan 8.290 nan 0.000 0.540 110 N N -0.345 118.007 118.700 -0.580 0.000 2.483 110 N HA 0.449 5.189 4.740 0.000 0.000 0.267 110 N C -1.051 174.171 175.510 -0.480 0.000 0.998 110 N CA -0.602 52.258 53.050 -0.317 0.000 0.918 110 N CB 1.085 39.463 38.487 -0.182 0.000 1.215 110 N HN 0.425 nan 8.380 nan 0.000 0.500 111 Y N 2.998 123.504 120.300 0.344 0.000 2.746 111 Y HA 0.245 4.796 4.550 0.000 0.000 0.312 111 Y C 1.687 177.574 175.900 -0.022 0.000 1.117 111 Y CA -0.365 57.768 58.100 0.056 0.000 1.324 111 Y CB 0.260 38.678 38.460 -0.069 0.000 1.173 111 Y HN 0.442 nan 8.280 nan 0.000 0.529 112 M N -0.120 119.520 119.600 0.067 0.000 2.156 112 M HA -0.107 4.374 4.480 0.000 0.000 0.264 112 M C 0.843 177.153 176.300 0.016 0.000 1.067 112 M CA 1.540 56.857 55.300 0.028 0.000 1.131 112 M CB -0.302 32.320 32.600 0.036 0.000 1.368 112 M HN 0.358 nan 8.290 nan 0.000 0.416 113 N N -0.065 118.644 118.700 0.015 0.000 2.238 113 N HA 0.192 4.932 4.740 0.000 0.000 0.235 113 N C -0.421 175.100 175.510 0.018 0.000 1.209 113 N CA 0.068 53.123 53.050 0.009 0.000 0.879 113 N CB 1.609 40.096 38.487 0.000 0.000 1.136 113 N HN 0.271 nan 8.380 nan 0.000 0.517 114 R N 0.206 120.735 120.500 0.049 0.000 2.774 114 R HA 0.507 4.848 4.340 0.000 0.000 0.272 114 R C -0.770 175.646 176.300 0.193 0.000 1.000 114 R CA -0.798 55.349 56.100 0.079 0.000 0.906 114 R CB 2.473 32.793 30.300 0.034 0.000 1.227 114 R HN -0.152 nan 8.270 nan 0.000 0.468 115 V N -0.844 119.148 119.914 0.130 0.000 2.769 115 V HA 0.659 4.779 4.120 0.000 0.000 0.312 115 V C -2.542 173.563 176.094 0.019 0.000 1.058 115 V CA -2.703 59.623 62.300 0.045 0.000 0.952 115 V CB 1.533 33.325 31.823 -0.053 0.000 1.019 115 V HN 0.571 nan 8.190 nan 0.000 0.445 116 P HA 0.360 nan 4.420 nan 0.000 0.272 116 P C -2.651 174.622 177.300 -0.045 0.000 1.230 116 P CA -1.212 61.775 63.100 -0.187 0.000 0.788 116 P CB -0.118 31.348 31.700 -0.390 0.000 0.949 117 P HA 0.187 nan 4.420 nan 0.000 0.276 117 P C -2.121 175.203 177.300 0.041 0.000 1.252 117 P CA -1.755 61.362 63.100 0.030 0.000 0.802 117 P CB -0.162 31.563 31.700 0.042 0.000 1.035 118 P HA -0.189 nan 4.420 nan 0.000 0.217 118 P C 1.650 178.978 177.300 0.047 0.000 1.151 118 P CA 1.918 65.041 63.100 0.038 0.000 0.849 118 P CB -0.229 31.484 31.700 0.022 0.000 0.787 119 R N -0.525 120.002 120.500 0.044 0.000 2.115 119 R HA 0.004 4.344 4.340 0.000 0.000 0.230 119 R C 2.053 178.389 176.300 0.060 0.000 1.111 119 R CA 1.594 57.718 56.100 0.040 0.000 0.976 119 R CB -1.371 28.951 30.300 0.036 0.000 0.870 119 R HN 0.057 nan 8.270 nan 0.000 0.445 120 A N 2.112 124.995 122.820 0.105 0.000 1.897 120 A HA 0.025 4.345 4.320 0.000 0.000 0.215 120 A C 2.337 180.078 177.584 0.262 0.000 1.181 120 A CA 0.872 53.007 52.037 0.163 0.000 0.620 120 A CB -0.410 18.741 19.000 0.252 0.000 0.821 120 A HN 0.259 nan 8.150 nan 0.000 0.443 121 L N -0.958 120.434 121.223 0.282 0.000 2.046 121 L HA -0.205 4.135 4.340 0.000 0.000 0.208 121 L C 2.855 179.789 176.870 0.107 0.000 1.077 121 L CA 1.530 56.568 54.840 0.330 0.000 0.747 121 L CB -0.576 41.630 42.059 0.244 0.000 0.896 121 L HN 0.345 nan 8.230 nan 0.000 0.432 122 R N 0.042 120.559 120.500 0.029 0.000 2.083 122 R HA -0.167 4.173 4.340 0.000 0.000 0.237 122 R C 2.465 178.723 176.300 -0.069 0.000 1.137 122 R CA 1.458 57.528 56.100 -0.050 0.000 0.951 122 R CB -0.545 29.735 30.300 -0.034 0.000 0.851 122 R HN 0.384 nan 8.270 nan 0.000 0.434 123 A N 1.191 123.987 122.820 -0.041 0.000 1.902 123 A HA -0.142 4.178 4.320 0.000 0.000 0.217 123 A C 2.375 179.889 177.584 -0.116 0.000 1.181 123 A CA 1.766 53.755 52.037 -0.080 0.000 0.623 123 A CB -0.658 18.294 19.000 -0.078 0.000 0.818 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 A N -0.650 122.122 122.820 -0.081 0.000 1.858 124 A HA -0.232 4.088 4.320 0.000 0.000 0.216 124 A C 2.141 179.658 177.584 -0.112 0.000 1.190 124 A CA 1.738 53.737 52.037 -0.064 0.000 0.617 124 A CB -0.669 18.454 19.000 0.205 0.000 0.827 124 A HN 0.648 nan 8.150 nan 0.000 0.443 125 Q N -0.629 119.018 119.800 -0.255 0.000 2.119 125 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 125 Q C 1.808 177.683 176.000 -0.208 0.000 0.972 125 Q CA 1.341 56.915 55.803 -0.382 0.000 0.847 125 Q CB -0.220 28.152 28.738 -0.610 0.000 0.903 125 Q HN 0.611 nan 8.270 nan 0.000 0.433 126 N N 0.790 119.391 118.700 -0.165 0.000 2.188 126 N HA -0.133 4.607 4.740 0.000 0.000 0.184 126 N C 1.618 177.062 175.510 -0.110 0.000 1.018 126 N CA 0.668 53.646 53.050 -0.120 0.000 0.858 126 N CB -0.195 38.231 38.487 -0.101 0.000 0.989 126 N HN 0.161 nan 8.380 nan 0.000 0.426 127 L N 0.683 121.827 121.223 -0.131 0.000 2.046 127 L HA -0.012 4.329 4.340 0.000 0.000 0.208 127 L C 1.775 178.631 176.870 -0.024 0.000 1.077 127 L CA 1.390 56.149 54.840 -0.134 0.000 0.747 127 L CB -0.480 41.400 42.059 -0.298 0.000 0.896 127 L HN 0.105 nan 8.230 nan 0.000 0.432 128 L N -0.369 120.807 121.223 -0.079 0.000 2.056 128 L HA -0.152 4.188 4.340 0.000 0.000 0.207 128 L C 2.780 179.509 176.870 -0.236 0.000 1.078 128 L CA 1.148 55.885 54.840 -0.171 0.000 0.749 128 L CB -1.178 40.735 42.059 -0.244 0.000 0.901 128 L HN 0.407 nan 8.230 nan 0.000 0.433 129 A N -0.514 122.222 122.820 -0.141 0.000 1.917 129 A HA -0.255 4.065 4.320 0.000 0.000 0.219 129 A C 2.413 179.914 177.584 -0.137 0.000 1.182 129 A CA 2.078 54.052 52.037 -0.105 0.000 0.633 129 A CB -1.178 17.781 19.000 -0.069 0.000 0.819 129 A HN 0.555 nan 8.150 nan 0.000 0.448 130 c N -1.184 117.341 118.600 -0.125 0.000 2.440 130 c HA 0.051 4.621 4.570 0.000 0.000 0.278 130 c C 2.990 176.887 174.090 -0.322 0.000 1.295 130 c CA 0.428 56.676 56.329 -0.134 0.000 1.738 130 c CB -1.621 40.872 42.510 -0.029 0.000 1.987 130 c HN 0.718 nan 8.230 nan 0.000 0.492 131 G N 0.494 108.991 108.800 -0.505 0.000 2.440 131 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 131 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 131 G C 1.663 176.128 174.900 -0.726 0.000 1.154 131 G CA 1.364 45.703 45.100 -1.268 0.000 0.767 131 G HN 0.396 nan 8.290 nan 0.000 0.552 132 V N 1.551 121.209 119.914 -0.426 0.000 2.295 132 V HA -0.149 3.971 4.120 0.000 0.000 0.246 132 V C 3.320 179.296 176.094 -0.195 0.000 1.049 132 V CA 2.078 64.238 62.300 -0.233 0.000 1.024 132 V CB -0.899 30.870 31.823 -0.090 0.000 0.648 132 V HN 0.472 nan 8.190 nan 0.000 0.447 133 A N -0.673 122.036 122.820 -0.186 0.000 2.015 133 A HA -0.080 4.240 4.320 0.000 0.000 0.219 133 A C 2.150 179.639 177.584 -0.158 0.000 1.163 133 A CA 1.401 53.356 52.037 -0.135 0.000 0.646 133 A CB -0.466 18.470 19.000 -0.106 0.000 0.806 133 A HN 0.525 nan 8.150 nan 0.000 0.448 134 L N -1.500 119.574 121.223 -0.247 0.000 2.478 134 L HA 0.096 4.436 4.340 0.000 0.000 0.223 134 L C 1.835 178.576 176.870 -0.216 0.000 1.140 134 L CA 0.656 55.350 54.840 -0.244 0.000 0.842 134 L CB -0.235 41.598 42.059 -0.377 0.000 0.953 134 L HN 0.595 nan 8.230 nan 0.000 0.452 135 G N -0.730 107.936 108.800 -0.223 0.000 2.159 135 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 135 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 135 G C 1.049 175.840 174.900 -0.182 0.000 0.977 135 G CA 0.555 45.559 45.100 -0.159 0.000 0.652 135 G HN 0.431 nan 8.290 nan 0.000 0.531 136 A N -0.747 121.874 122.820 -0.332 0.000 1.898 136 A HA 0.532 4.852 4.320 0.000 0.000 0.216 136 A C 1.311 178.780 177.584 -0.192 0.000 1.181 136 A CA 1.359 53.215 52.037 -0.302 0.000 0.620 136 A CB 0.004 18.596 19.000 -0.679 0.000 0.819 136 A HN 0.785 nan 8.150 nan 0.000 0.442 137 L N -0.266 120.785 121.223 -0.287 0.000 2.331 137 L HA 0.382 4.722 4.340 0.000 0.000 0.275 137 L C 0.128 176.961 176.870 -0.062 0.000 1.022 137 L CA -1.022 53.724 54.840 -0.156 0.000 0.812 137 L CB 1.423 43.300 42.059 -0.303 0.000 1.257 137 L HN 0.230 nan 8.230 nan 0.000 0.435 138 R N 0.424 120.947 120.500 0.038 0.000 2.679 138 R HA -0.004 4.337 4.340 0.000 0.000 0.268 138 R C 1.332 177.721 176.300 0.149 0.000 1.044 138 R CA 0.345 56.486 56.100 0.068 0.000 1.105 138 R CB 0.610 30.947 30.300 0.060 0.000 0.989 138 R HN 0.846 nan 8.270 nan 0.000 0.447 139 S N 1.508 117.266 115.700 0.098 0.000 2.400 139 S HA -0.164 4.306 4.470 0.000 0.000 0.232 139 S C 1.007 175.721 174.600 0.190 0.000 1.025 139 S CA 1.311 59.590 58.200 0.132 0.000 0.993 139 S CB -0.180 63.060 63.200 0.067 0.000 0.808 139 S HN 0.790 nan 8.310 nan 0.000 0.478 140 N N 1.241 120.014 118.700 0.122 0.000 2.558 140 N HA 0.109 4.849 4.740 0.000 0.000 0.281 140 N C -0.152 175.399 175.510 0.069 0.000 1.219 140 N CA -0.892 52.200 53.050 0.070 0.000 0.942 140 N CB -1.107 37.380 38.487 -0.000 0.000 1.241 140 N HN 0.708 nan 8.380 nan 0.000 0.511 141 Y N -0.121 120.268 120.300 0.148 0.000 2.511 141 Y HA 0.349 4.900 4.550 0.001 0.000 0.347 141 Y C -0.174 175.857 175.900 0.218 0.000 1.257 141 Y CA -0.705 57.445 58.100 0.083 0.000 1.469 141 Y CB 0.468 38.937 38.460 0.015 0.000 1.353 141 Y HN 0.042 nan 8.280 nan 0.000 0.617 142 E N 1.456 121.781 120.200 0.208 0.000 2.222 142 E HA 0.541 4.891 4.350 0.000 0.000 0.267 142 E C -1.491 175.338 176.600 0.381 0.000 0.884 142 E CA -1.139 55.380 56.400 0.199 0.000 0.764 142 E CB 2.554 32.378 29.700 0.207 0.000 1.169 142 E HN 0.521 nan 8.360 nan 0.000 0.413 143 V N 3.462 123.566 119.914 0.317 0.000 2.427 143 V HA 0.322 4.442 4.120 0.000 0.000 0.286 143 V C -0.159 176.020 176.094 0.141 0.000 1.034 143 V CA -0.501 62.020 62.300 0.370 0.000 0.893 143 V CB 1.226 33.369 31.823 0.534 0.000 0.982 143 V HN 0.567 nan 8.190 nan 0.000 0.452 144 K N 2.512 122.992 120.400 0.133 0.000 2.340 144 K HA 0.678 4.998 4.320 0.000 0.000 0.244 144 K C 0.183 176.893 176.600 0.184 0.000 0.973 144 K CA -0.689 55.619 56.287 0.036 0.000 0.828 144 K CB 2.236 34.655 32.500 -0.134 0.000 1.226 144 K HN 0.810 nan 8.250 nan 0.000 0.437 145 G N -0.323 108.676 108.800 0.332 0.000 2.476 145 G HA2 0.015 3.975 3.960 0.000 0.000 0.269 145 G HA3 0.015 3.975 3.960 0.000 0.000 0.269 145 G C 0.457 175.494 174.900 0.228 0.000 1.195 145 G CA -0.084 45.219 45.100 0.338 0.000 0.843 145 G HN 0.904 nan 8.290 nan 0.000 0.545 146 H N 1.228 120.354 119.070 0.093 0.000 2.353 146 H HA -0.213 4.343 4.556 0.000 0.000 0.298 146 H C 2.601 177.916 175.328 -0.022 0.000 1.103 146 H CA 1.777 57.856 56.048 0.053 0.000 1.293 146 H CB 0.274 30.110 29.762 0.122 0.000 1.372 146 H HN 0.607 nan 8.280 nan 0.000 0.501 147 R N 0.267 120.782 120.500 0.024 0.000 2.285 147 R HA -0.082 4.258 4.340 0.000 0.000 0.213 147 R C 0.825 177.063 176.300 -0.103 0.000 1.068 147 R CA 1.513 57.524 56.100 -0.148 0.000 1.004 147 R CB 0.037 30.142 30.300 -0.325 0.000 0.873 147 R HN 0.375 nan 8.270 nan 0.000 0.467 148 D N 1.038 121.426 120.400 -0.021 0.000 2.317 148 D HA -0.058 4.582 4.640 0.000 0.000 0.211 148 D C 1.710 177.911 176.300 -0.166 0.000 0.966 148 D CA 1.295 55.272 54.000 -0.039 0.000 0.876 148 D CB 0.687 41.499 40.800 0.020 0.000 0.927 148 D HN 0.365 nan 8.370 nan 0.000 0.519 149 V N -3.282 116.493 119.914 -0.232 0.000 3.502 149 V HA 0.317 4.437 4.120 0.000 0.000 0.288 149 V C 0.151 176.196 176.094 -0.082 0.000 1.461 149 V CA -0.171 61.906 62.300 -0.371 0.000 1.029 149 V CB 0.429 31.594 31.823 -1.096 0.000 0.843 149 V HN -0.137 nan 8.190 nan 0.000 0.438 150 Q N 0.720 120.506 119.800 -0.023 0.000 2.391 150 Q HA 0.466 4.806 4.340 0.000 0.000 0.279 150 Q C -3.131 172.828 176.000 -0.068 0.000 1.028 150 Q CA -1.920 53.886 55.803 0.006 0.000 0.836 150 Q CB 2.716 31.494 28.738 0.066 0.000 1.414 150 Q HN 0.076 nan 8.270 nan 0.000 0.397 151 P HA 0.111 nan 4.420 nan 0.000 0.274 151 P C -0.835 176.399 177.300 -0.109 0.000 1.291 151 P CA 0.325 63.382 63.100 -0.073 0.000 0.815 151 P CB 0.614 32.292 31.700 -0.036 0.000 0.897 152 T N 1.992 116.451 114.554 -0.158 0.000 2.830 152 T HA 0.267 4.617 4.350 0.000 0.000 0.322 152 T C 0.757 175.366 174.700 -0.151 0.000 1.501 152 T CA -0.599 61.396 62.100 -0.174 0.000 1.036 152 T CB 0.637 69.300 68.868 -0.341 0.000 1.379 152 T HN 0.033 nan 8.240 nan 0.000 0.493 153 L N 1.741 122.919 121.223 -0.075 0.000 2.217 153 L HA 0.171 4.511 4.340 0.000 0.000 0.211 153 L C 1.760 178.577 176.870 -0.090 0.000 1.107 153 L CA 0.455 55.257 54.840 -0.064 0.000 0.783 153 L CB -0.218 41.851 42.059 0.017 0.000 0.919 153 L HN 0.634 nan 8.230 nan 0.000 0.442 154 S N 1.065 116.784 115.700 0.032 0.000 2.558 154 S HA 0.046 4.516 4.470 0.000 0.000 0.288 154 S C -1.680 172.880 174.600 -0.067 0.000 1.318 154 S CA -1.035 57.213 58.200 0.079 0.000 1.056 154 S CB 0.580 64.024 63.200 0.406 0.000 0.853 154 S HN 0.015 nan 8.310 nan 0.000 0.505 155 P HA 0.265 nan 4.420 nan 0.000 0.249 155 P C 0.351 177.089 177.300 -0.936 0.000 1.544 155 P CA 0.263 63.152 63.100 -0.352 0.000 0.932 155 P CB -0.796 30.863 31.700 -0.069 0.000 1.524 156 G N 1.021 109.299 108.800 -0.870 0.000 2.785 156 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 156 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 156 G C 0.080 174.877 174.900 -0.173 0.000 1.155 156 G CA -0.491 44.342 45.100 -0.444 0.000 0.760 156 G HN 0.009 nan 8.290 nan 0.000 0.624 157 D N 0.812 121.156 120.400 -0.094 0.000 2.104 157 D HA -0.105 4.535 4.640 0.000 0.000 0.194 157 D C 2.597 178.886 176.300 -0.018 0.000 0.994 157 D CA 1.305 55.278 54.000 -0.046 0.000 0.830 157 D CB 0.048 40.826 40.800 -0.037 0.000 0.959 157 D HN 0.372 nan 8.370 nan 0.000 0.452 158 R N 0.169 120.655 120.500 -0.024 0.000 2.081 158 R HA -0.064 4.276 4.340 0.000 0.000 0.235 158 R C 2.213 178.447 176.300 -0.110 0.000 1.131 158 R CA 0.357 56.434 56.100 -0.038 0.000 0.960 158 R CB -1.165 29.138 30.300 0.004 0.000 0.856 158 R HN 0.257 nan 8.270 nan 0.000 0.436 159 L N -0.134 121.002 121.223 -0.144 0.000 2.109 159 L HA -0.110 4.230 4.340 0.000 0.000 0.207 159 L C 2.077 178.742 176.870 -0.342 0.000 1.086 159 L CA 1.565 56.205 54.840 -0.333 0.000 0.760 159 L CB -0.859 40.923 42.059 -0.461 0.000 0.910 159 L HN 0.137 nan 8.230 nan 0.000 0.437 160 Y N 0.802 120.900 120.300 -0.337 0.000 2.181 160 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 160 Y C 2.361 178.037 175.900 -0.374 0.000 1.146 160 Y CA 2.148 60.045 58.100 -0.338 0.000 1.164 160 Y CB -0.130 38.188 38.460 -0.237 0.000 0.982 160 Y HN 0.394 nan 8.280 nan 0.000 0.515 161 E N -0.052 119.995 120.200 -0.256 0.000 2.153 161 E HA -0.189 4.161 4.350 0.000 0.000 0.194 161 E C 2.162 178.529 176.600 -0.388 0.000 0.988 161 E CA 1.554 57.776 56.400 -0.297 0.000 0.811 161 E CB -0.197 29.422 29.700 -0.136 0.000 0.746 161 E HN 0.546 nan 8.360 nan 0.000 0.466 162 I N 1.255 121.597 120.570 -0.381 0.000 2.233 162 I HA -0.215 3.955 4.170 0.000 0.000 0.243 162 I C 2.579 178.315 176.117 -0.634 0.000 1.093 162 I CA 0.898 61.984 61.300 -0.357 0.000 1.380 162 I CB -0.334 37.503 38.000 -0.271 0.000 1.067 162 I HN 0.166 nan 8.210 nan 0.000 0.413 163 I N -1.094 118.881 120.570 -0.991 0.000 2.614 163 I HA -0.246 3.925 4.170 0.000 0.000 0.258 163 I C 2.183 177.639 176.117 -1.101 0.000 1.189 163 I CA 1.319 61.714 61.300 -1.510 0.000 1.462 163 I CB -0.644 36.560 38.000 -1.326 0.000 1.092 163 I HN 0.280 nan 8.210 nan 0.000 0.442 164 Q N 1.328 120.418 119.800 -1.183 0.000 2.297 164 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 164 Q C 2.114 177.767 176.000 -0.578 0.000 0.981 164 Q CA 2.187 57.186 55.803 -1.339 0.000 0.876 164 Q CB -0.245 27.889 28.738 -1.008 0.000 0.921 164 Q HN 0.819 nan 8.270 nan 0.000 0.446 165 T N -3.251 111.111 114.554 -0.320 0.000 3.081 165 T HA -0.013 4.338 4.350 0.000 0.000 0.250 165 T C 0.114 174.942 174.700 0.212 0.000 1.100 165 T CA -0.496 61.586 62.100 -0.029 0.000 1.038 165 T CB 0.010 68.884 68.868 0.009 0.000 0.962 165 T HN 0.074 nan 8.240 nan 0.000 0.516 166 W N 2.523 123.797 121.300 -0.043 0.000 2.181 166 W HA 0.485 5.145 4.660 0.000 0.000 0.335 166 W C 1.607 178.185 176.519 0.098 0.000 1.310 166 W CA -1.565 55.815 57.345 0.058 0.000 1.226 166 W CB -0.038 29.492 29.460 0.117 0.000 1.155 166 W HN 0.104 nan 8.180 nan 0.000 0.565 167 S N 1.507 117.379 115.700 0.286 0.000 2.378 167 S HA -0.291 4.179 4.470 0.000 0.000 0.229 167 S C 1.162 175.795 174.600 0.055 0.000 1.052 167 S CA 1.987 60.265 58.200 0.130 0.000 1.084 167 S CB -0.485 62.779 63.200 0.108 0.000 0.950 167 S HN 0.527 nan 8.310 nan 0.000 0.440 168 H N -1.239 117.874 119.070 0.071 0.000 2.533 168 H HA 0.279 4.835 4.556 0.001 0.000 0.271 168 H C -0.126 175.241 175.328 0.065 0.000 1.000 168 H CA -0.333 55.664 56.048 -0.086 0.000 1.149 168 H CB -0.215 29.248 29.762 -0.498 0.000 1.375 168 H HN 0.389 nan 8.280 nan 0.000 0.582 169 Y N 2.044 122.443 120.300 0.165 0.000 2.465 169 Y HA 0.240 4.790 4.550 0.000 0.000 0.331 169 Y C -0.273 175.657 175.900 0.051 0.000 1.102 169 Y CA -0.474 57.686 58.100 0.100 0.000 1.358 169 Y CB 0.376 38.849 38.460 0.022 0.000 1.213 169 Y HN -0.036 nan 8.280 nan 0.000 0.525 170 R N 5.298 125.363 120.500 -0.724 0.000 2.518 170 R HA 0.469 4.809 4.340 0.000 0.000 0.296 170 R C -0.306 175.550 176.300 -0.739 0.000 1.080 170 R CA -0.689 55.112 56.100 -0.499 0.000 0.922 170 R CB 1.104 31.308 30.300 -0.159 0.000 1.184 170 R HN 0.867 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.445 122.820 -0.624 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 171 A CB 0.000 19.046 19.000 0.077 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486