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 1g20_1_G DATA FIRST_RESID 2 DATA SEQUENCE MRQCAIYGKG GIGKSTTTQN LVAALAEMGK KVMIVGCDPK ADSTRLILXX DATA SEQUENCE XXXNTIMEMA AEAGTVEDLE LEDVLKAGYG GVKCVESGGP EPGVGCAGRG DATA SEQUENCE VITAINFLEE EGAYXXXLDF VFYDVXGDVV CGGFAMPIRE NKAQEIYIVC DATA SEQUENCE SGEMMAMYAA NNISKGIVKY ANSGSVRLGG LICNSXXXXR EDELIIALAN DATA SEQUENCE KLGTQMIHFV PRDNVVQRAE IRRMTVIEYD PKAKQADEYR ALARKVVDNK DATA SEQUENCE LLVIPNPITM DELEELLMEF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.116 176.300 -0.307 0.000 1.140 2 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 2 M CB 0.000 32.498 32.600 -0.169 0.000 1.302 3 R N 2.914 123.138 120.500 -0.460 0.000 2.409 3 R HA 0.540 4.880 4.340 -0.000 0.000 0.313 3 R C -0.600 175.543 176.300 -0.262 0.000 0.953 3 R CA -0.601 55.283 56.100 -0.360 0.000 0.849 3 R CB 2.069 32.104 30.300 -0.442 0.000 1.171 3 R HN 0.570 nan 8.270 nan 0.000 0.458 4 Q N 2.395 122.087 119.800 -0.179 0.000 2.267 4 Q HA 0.363 4.703 4.340 -0.000 0.000 0.255 4 Q C -0.663 175.300 176.000 -0.062 0.000 0.923 4 Q CA -0.327 55.395 55.803 -0.135 0.000 0.925 4 Q CB 1.823 30.523 28.738 -0.063 0.000 1.195 4 Q HN 0.565 nan 8.270 nan 0.000 0.417 5 C N 1.590 120.811 119.300 -0.132 0.000 2.547 5 C HA 0.826 5.286 4.460 -0.000 0.000 0.313 5 C C -0.154 174.944 174.990 0.179 0.000 1.191 5 C CA -0.799 58.194 59.018 -0.041 0.000 1.474 5 C CB 1.301 28.853 27.740 -0.313 0.000 2.081 5 C HN 0.883 nan 8.230 nan 0.000 0.476 6 A N 3.463 126.437 122.820 0.257 0.000 2.330 6 A HA 0.883 5.203 4.320 -0.000 0.000 0.327 6 A C -0.835 176.926 177.584 0.295 0.000 1.155 6 A CA -0.306 51.894 52.037 0.271 0.000 0.803 6 A CB 0.445 19.579 19.000 0.224 0.000 1.208 6 A HN 0.735 nan 8.150 nan 0.000 0.477 7 I N 2.573 123.246 120.570 0.171 0.000 2.389 7 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 7 I C -0.936 175.161 176.117 -0.033 0.000 0.999 7 I CA -0.282 61.127 61.300 0.182 0.000 1.129 7 I CB 0.428 38.541 38.000 0.188 0.000 1.288 7 I HN 0.649 nan 8.210 nan 0.000 0.444 8 Y N 3.159 123.519 120.300 0.100 0.000 2.675 8 Y HA 0.874 5.424 4.550 -0.000 0.000 0.328 8 Y C 0.875 176.796 175.900 0.035 0.000 1.092 8 Y CA -0.606 57.524 58.100 0.049 0.000 1.190 8 Y CB 2.107 40.581 38.460 0.023 0.000 1.350 8 Y HN 0.717 nan 8.280 nan 0.000 0.525 9 G N 0.722 109.639 108.800 0.196 0.000 2.333 9 G HA2 0.083 4.043 3.960 -0.000 0.000 0.330 9 G HA3 0.083 4.043 3.960 -0.000 0.000 0.330 9 G C -1.757 173.170 174.900 0.046 0.000 1.465 9 G CA -1.284 43.872 45.100 0.094 0.000 0.996 9 G HN 0.536 nan 8.290 nan 0.000 0.655 10 K N -0.531 119.880 120.400 0.018 0.000 2.286 10 K HA 0.424 4.744 4.320 -0.000 0.000 0.256 10 K C 1.716 178.310 176.600 -0.010 0.000 0.999 10 K CA 0.764 57.049 56.287 -0.003 0.000 0.908 10 K CB 0.411 32.907 32.500 -0.006 0.000 0.981 10 K HN 0.705 nan 8.250 nan 0.000 0.500 11 G N 0.735 109.522 108.800 -0.022 0.000 2.411 11 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.213 11 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.213 11 G C 1.141 176.028 174.900 -0.022 0.000 1.166 11 G CA 0.517 45.602 45.100 -0.026 0.000 0.802 11 G HN 0.755 nan 8.290 nan 0.000 0.533 12 G N 1.030 109.819 108.800 -0.019 0.000 2.843 12 G HA2 0.077 4.037 3.960 -0.000 0.000 0.205 12 G HA3 0.077 4.037 3.960 -0.000 0.000 0.205 12 G C 1.152 176.041 174.900 -0.018 0.000 1.160 12 G CA 0.694 45.784 45.100 -0.017 0.000 0.819 12 G HN 0.643 nan 8.290 nan 0.000 0.516 13 I N -3.486 117.072 120.570 -0.020 0.000 3.936 13 I HA 0.423 4.593 4.170 -0.000 0.000 0.330 13 I C 1.189 177.291 176.117 -0.026 0.000 1.509 13 I CA -0.242 61.044 61.300 -0.024 0.000 1.126 13 I CB 0.028 38.013 38.000 -0.025 0.000 1.115 13 I HN 0.013 nan 8.210 nan 0.000 0.424 14 G N 3.176 111.960 108.800 -0.026 0.000 2.323 14 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 14 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 14 G C 1.056 175.937 174.900 -0.032 0.000 1.040 14 G CA 0.843 45.924 45.100 -0.031 0.000 0.942 14 G HN 0.578 nan 8.290 nan 0.000 0.506 15 K N 0.582 120.967 120.400 -0.025 0.000 2.152 15 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 15 K C 2.695 179.273 176.600 -0.036 0.000 1.048 15 K CA 2.267 58.543 56.287 -0.018 0.000 0.933 15 K CB -0.375 32.122 32.500 -0.006 0.000 0.721 15 K HN 0.764 nan 8.250 nan 0.000 0.447 16 S N -0.221 115.453 115.700 -0.044 0.000 2.345 16 S HA -0.101 4.369 4.470 -0.000 0.000 0.220 16 S C 2.105 176.652 174.600 -0.088 0.000 1.031 16 S CA 1.717 59.882 58.200 -0.057 0.000 0.996 16 S CB -0.958 62.215 63.200 -0.047 0.000 0.882 16 S HN 0.286 nan 8.310 nan 0.000 0.445 17 T N 2.256 116.758 114.554 -0.086 0.000 2.737 17 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 17 T C 1.915 176.510 174.700 -0.174 0.000 1.040 17 T CA 2.021 64.049 62.100 -0.120 0.000 1.142 17 T CB -1.020 67.792 68.868 -0.092 0.000 0.861 17 T HN 0.620 nan 8.240 nan 0.000 0.456 18 T N 1.544 116.022 114.554 -0.125 0.000 2.857 18 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 18 T C 2.310 176.887 174.700 -0.205 0.000 1.048 18 T CA 1.467 63.489 62.100 -0.131 0.000 1.139 18 T CB -0.583 68.274 68.868 -0.018 0.000 0.874 18 T HN 0.410 nan 8.240 nan 0.000 0.455 19 T N 2.537 116.990 114.554 -0.169 0.000 2.708 19 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 19 T C 2.147 176.668 174.700 -0.298 0.000 1.037 19 T CA 1.183 63.154 62.100 -0.215 0.000 1.146 19 T CB -0.326 68.464 68.868 -0.131 0.000 0.865 19 T HN 0.471 nan 8.240 nan 0.000 0.435 20 Q N 0.824 120.476 119.800 -0.246 0.000 2.124 20 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 20 Q C 2.205 178.013 176.000 -0.319 0.000 0.977 20 Q CA 1.130 56.786 55.803 -0.244 0.000 0.850 20 Q CB -0.253 28.375 28.738 -0.182 0.000 0.901 20 Q HN 0.644 nan 8.270 nan 0.000 0.429 21 N N 0.383 118.821 118.700 -0.437 0.000 2.331 21 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 21 N C 1.832 177.035 175.510 -0.512 0.000 1.019 21 N CA 0.235 52.916 53.050 -0.615 0.000 0.881 21 N CB 0.058 37.808 38.487 -1.229 0.000 0.972 21 N HN 0.188 nan 8.380 nan 0.000 0.435 22 L N 1.716 122.673 121.223 -0.442 0.000 1.994 22 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 22 L C 2.376 179.005 176.870 -0.402 0.000 1.071 22 L CA 1.307 55.925 54.840 -0.370 0.000 0.745 22 L CB -0.273 41.536 42.059 -0.416 0.000 0.892 22 L HN 0.070 nan 8.230 nan 0.000 0.431 23 V N -2.883 116.753 119.914 -0.464 0.000 2.667 23 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 23 V C 2.552 178.538 176.094 -0.179 0.000 1.065 23 V CA 1.274 63.344 62.300 -0.383 0.000 1.083 23 V CB -1.376 30.229 31.823 -0.363 0.000 0.692 23 V HN 0.403 nan 8.190 nan 0.000 0.468 24 A N 1.121 123.841 122.820 -0.167 0.000 1.858 24 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 24 A C 2.526 180.121 177.584 0.018 0.000 1.190 24 A CA 2.620 54.631 52.037 -0.044 0.000 0.617 24 A CB -1.190 17.684 19.000 -0.209 0.000 0.827 24 A HN 0.928 nan 8.150 nan 0.000 0.443 25 A N -0.455 122.320 122.820 -0.075 0.000 1.902 25 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 25 A C 2.162 179.723 177.584 -0.038 0.000 1.181 25 A CA 1.465 53.483 52.037 -0.031 0.000 0.623 25 A CB -0.624 18.351 19.000 -0.041 0.000 0.818 25 A HN 0.470 nan 8.150 nan 0.000 0.443 26 L N -0.853 120.308 121.223 -0.104 0.000 2.131 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 26 L C 3.043 179.898 176.870 -0.026 0.000 1.092 26 L CA 0.876 55.651 54.840 -0.108 0.000 0.759 26 L CB -0.481 41.446 42.059 -0.221 0.000 0.903 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 A N -0.295 122.525 122.820 0.000 0.000 1.855 27 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 27 A C 2.235 179.830 177.584 0.018 0.000 1.191 27 A CA 1.582 53.634 52.037 0.025 0.000 0.613 27 A CB -0.526 18.508 19.000 0.057 0.000 0.829 27 A HN 0.394 nan 8.150 nan 0.000 0.442 28 E N -0.623 119.612 120.200 0.059 0.000 2.130 28 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 28 E C 1.974 178.588 176.600 0.024 0.000 0.998 28 E CA 1.530 57.959 56.400 0.049 0.000 0.806 28 E CB -0.209 29.553 29.700 0.103 0.000 0.738 28 E HN 0.678 nan 8.360 nan 0.000 0.459 29 M N -1.414 118.199 119.600 0.023 0.000 2.358 29 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 29 M C 1.315 177.631 176.300 0.026 0.000 1.064 29 M CA 1.322 56.635 55.300 0.022 0.000 1.093 29 M CB 0.402 33.013 32.600 0.019 0.000 1.401 29 M HN 0.332 nan 8.290 nan 0.000 0.440 30 G N 0.353 109.167 108.800 0.025 0.000 2.145 30 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.145 30 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.145 30 G C -0.373 174.558 174.900 0.051 0.000 1.017 30 G CA -0.612 44.504 45.100 0.025 0.000 0.682 30 G HN 0.201 nan 8.290 nan 0.000 0.504 31 K N 1.009 121.454 120.400 0.075 0.000 2.185 31 K HA 0.383 4.703 4.320 -0.000 0.000 0.269 31 K C 0.377 177.053 176.600 0.127 0.000 0.987 31 K CA -0.519 55.852 56.287 0.140 0.000 0.865 31 K CB 1.448 34.084 32.500 0.226 0.000 1.090 31 K HN 0.354 nan 8.250 nan 0.000 0.450 32 K N 2.046 122.522 120.400 0.127 0.000 2.349 32 K HA 0.271 4.591 4.320 -0.000 0.000 0.289 32 K C -0.203 176.494 176.600 0.161 0.000 1.064 32 K CA -0.421 55.926 56.287 0.101 0.000 0.947 32 K CB 0.597 33.136 32.500 0.066 0.000 1.007 32 K HN 0.177 nan 8.250 nan 0.000 0.478 33 V N 3.788 123.790 119.914 0.147 0.000 2.735 33 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 33 V C -0.501 175.680 176.094 0.144 0.000 1.061 33 V CA -1.073 61.350 62.300 0.204 0.000 0.913 33 V CB 1.836 33.791 31.823 0.219 0.000 1.005 33 V HN 0.813 nan 8.190 nan 0.000 0.428 34 M N 4.611 124.311 119.600 0.166 0.000 2.383 34 M HA 0.688 5.168 4.480 -0.000 0.000 0.325 34 M C -1.805 174.560 176.300 0.108 0.000 1.092 34 M CA -0.439 54.924 55.300 0.105 0.000 0.961 34 M CB 1.767 34.421 32.600 0.090 0.000 1.672 34 M HN 0.604 nan 8.290 nan 0.000 0.438 35 I N 5.130 125.736 120.570 0.061 0.000 2.355 35 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 35 I C -1.022 175.105 176.117 0.017 0.000 0.999 35 I CA -0.922 60.407 61.300 0.048 0.000 1.163 35 I CB 1.792 39.807 38.000 0.025 0.000 1.316 35 I HN 0.423 nan 8.210 nan 0.000 0.454 36 V N 5.859 125.762 119.914 -0.018 0.000 2.318 36 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 36 V C 0.799 176.941 176.094 0.081 0.000 1.030 36 V CA -0.578 61.727 62.300 0.008 0.000 0.844 36 V CB 1.129 32.908 31.823 -0.074 0.000 1.015 36 V HN 0.880 nan 8.190 nan 0.000 0.460 37 G N 3.159 112.005 108.800 0.076 0.000 2.351 37 G HA2 0.330 4.290 3.960 -0.000 0.000 0.287 37 G HA3 0.330 4.290 3.960 -0.000 0.000 0.287 37 G C 0.188 175.154 174.900 0.110 0.000 1.159 37 G CA -0.202 44.947 45.100 0.081 0.000 0.929 37 G HN 0.849 nan 8.290 nan 0.000 0.435 38 C N 2.919 122.297 119.300 0.130 0.000 2.624 38 C HA 0.317 4.777 4.460 -0.000 0.000 0.263 38 C C 0.030 175.151 174.990 0.218 0.000 1.587 38 C CA -1.040 58.079 59.018 0.169 0.000 1.718 38 C CB -1.065 26.783 27.740 0.181 0.000 3.050 38 C HN 0.682 nan 8.230 nan 0.000 0.517 39 D N 1.677 122.163 120.400 0.143 0.000 2.469 39 D HA 0.272 4.912 4.640 -0.000 0.000 0.251 39 D C -1.616 174.738 176.300 0.090 0.000 1.173 39 D CA -1.432 52.630 54.000 0.104 0.000 0.882 39 D CB 2.254 43.066 40.800 0.020 0.000 1.129 39 D HN 0.072 nan 8.370 nan 0.000 0.549 40 P HA 0.017 nan 4.420 nan 0.000 0.242 40 P C 0.470 177.791 177.300 0.034 0.000 1.197 40 P CA 0.392 63.548 63.100 0.094 0.000 0.765 40 P CB 0.637 32.433 31.700 0.159 0.000 0.936 41 K N -0.991 119.410 120.400 0.002 0.000 2.354 41 K HA 0.353 4.673 4.320 -0.000 0.000 0.194 41 K C 1.087 177.680 176.600 -0.012 0.000 1.045 41 K CA 0.085 56.362 56.287 -0.016 0.000 1.026 41 K CB 0.699 33.172 32.500 -0.045 0.000 0.866 41 K HN 0.067 nan 8.250 nan 0.000 0.530 42 A N 0.804 123.620 122.820 -0.006 0.000 2.483 42 A HA 0.415 4.735 4.320 -0.000 0.000 0.286 42 A C -1.510 176.074 177.584 0.000 0.000 1.207 42 A CA -0.536 51.495 52.037 -0.009 0.000 0.764 42 A CB 1.193 20.182 19.000 -0.019 0.000 1.341 42 A HN 0.013 nan 8.150 nan 0.000 0.428 43 D N 0.143 120.538 120.400 -0.007 0.000 2.517 43 D HA 0.238 4.878 4.640 -0.000 0.000 0.301 43 D C 0.960 177.253 176.300 -0.012 0.000 1.202 43 D CA 0.353 54.351 54.000 -0.004 0.000 0.910 43 D CB 0.127 40.922 40.800 -0.007 0.000 1.021 43 D HN 0.395 nan 8.370 nan 0.000 0.499 44 S N 0.557 116.253 115.700 -0.006 0.000 2.626 44 S HA -0.140 4.330 4.470 -0.000 0.000 0.245 44 S C 1.292 175.880 174.600 -0.020 0.000 0.973 44 S CA 1.121 59.312 58.200 -0.015 0.000 0.959 44 S CB -0.581 62.620 63.200 0.001 0.000 0.762 44 S HN 0.456 nan 8.310 nan 0.000 0.539 45 T N -2.982 111.563 114.554 -0.015 0.000 3.130 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 45 T C 1.199 175.890 174.700 -0.016 0.000 0.936 45 T CA -0.281 61.810 62.100 -0.014 0.000 0.897 45 T CB -0.092 68.777 68.868 0.001 0.000 1.178 45 T HN 0.303 nan 8.240 nan 0.000 0.543 46 R N 0.584 121.072 120.500 -0.019 0.000 2.083 46 R HA -0.002 4.338 4.340 -0.000 0.000 0.237 46 R C 1.534 177.818 176.300 -0.026 0.000 1.137 46 R CA 1.387 57.475 56.100 -0.018 0.000 0.951 46 R CB -0.411 29.877 30.300 -0.020 0.000 0.851 46 R HN 0.268 nan 8.270 nan 0.000 0.434 47 L N 0.710 121.907 121.223 -0.045 0.000 2.201 47 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 47 L C 2.058 178.894 176.870 -0.056 0.000 1.105 47 L CA 1.128 55.931 54.840 -0.062 0.000 0.775 47 L CB -0.371 41.629 42.059 -0.099 0.000 0.913 47 L HN 0.275 nan 8.230 nan 0.000 0.440 48 I N -1.431 119.116 120.570 -0.038 0.000 2.584 48 I HA -0.023 4.147 4.170 -0.000 0.000 0.255 48 I C 0.997 177.132 176.117 0.030 0.000 1.145 48 I CA 0.458 61.756 61.300 -0.003 0.000 1.462 48 I CB -0.364 37.636 38.000 -0.001 0.000 1.102 48 I HN 0.065 nan 8.210 nan 0.000 0.433 56 T N -1.674 112.879 114.554 -0.001 0.000 2.918 56 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 56 T C 1.888 176.578 174.700 -0.017 0.000 1.001 56 T CA -0.819 61.284 62.100 0.004 0.000 1.041 56 T CB 1.356 70.229 68.868 0.007 0.000 1.028 56 T HN 0.234 nan 8.240 nan 0.000 0.511 57 I N 0.480 121.045 120.570 -0.008 0.000 2.145 57 I HA -0.234 3.936 4.170 -0.000 0.000 0.244 57 I C 2.583 178.626 176.117 -0.122 0.000 1.075 57 I CA 1.633 62.891 61.300 -0.071 0.000 1.332 57 I CB -0.421 37.579 38.000 0.000 0.000 1.033 57 I HN 0.603 nan 8.210 nan 0.000 0.410 58 M N 0.604 120.163 119.600 -0.068 0.000 2.084 58 M HA -0.271 4.209 4.480 -0.000 0.000 0.259 58 M C 2.261 178.520 176.300 -0.069 0.000 1.072 58 M CA 1.938 57.198 55.300 -0.068 0.000 1.107 58 M CB -0.727 31.853 32.600 -0.033 0.000 1.299 58 M HN 0.184 nan 8.290 nan 0.000 0.413 59 E N -0.785 119.387 120.200 -0.047 0.000 2.097 59 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 59 E C 1.648 178.216 176.600 -0.054 0.000 1.000 59 E CA 1.577 57.952 56.400 -0.040 0.000 0.804 59 E CB 0.006 29.691 29.700 -0.025 0.000 0.740 59 E HN 0.349 nan 8.360 nan 0.000 0.454 60 M N -0.140 119.418 119.600 -0.069 0.000 2.562 60 M HA 0.043 4.523 4.480 -0.000 0.000 0.257 60 M C 2.016 178.248 176.300 -0.114 0.000 1.099 60 M CA 0.857 56.109 55.300 -0.080 0.000 1.099 60 M CB -0.507 32.047 32.600 -0.077 0.000 1.427 60 M HN 0.229 nan 8.290 nan 0.000 0.489 61 A N 0.018 122.754 122.820 -0.139 0.000 1.903 61 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 61 A C 2.376 179.900 177.584 -0.099 0.000 1.185 61 A CA 1.374 53.316 52.037 -0.158 0.000 0.628 61 A CB -0.586 18.302 19.000 -0.186 0.000 0.830 61 A HN 0.413 nan 8.150 nan 0.000 0.446 62 A N -0.294 122.481 122.820 -0.075 0.000 1.968 62 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 62 A C 1.950 179.508 177.584 -0.044 0.000 1.169 62 A CA 1.593 53.599 52.037 -0.052 0.000 0.638 62 A CB -0.414 18.561 19.000 -0.040 0.000 0.812 62 A HN 0.634 nan 8.150 nan 0.000 0.446 63 E N -0.250 119.923 120.200 -0.046 0.000 2.208 63 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 63 E C 1.615 178.193 176.600 -0.037 0.000 0.988 63 E CA 0.758 57.136 56.400 -0.036 0.000 0.828 63 E CB -0.114 29.566 29.700 -0.034 0.000 0.763 63 E HN 0.531 nan 8.360 nan 0.000 0.478 64 A N -0.463 122.327 122.820 -0.049 0.000 2.308 64 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 64 A C 1.422 178.981 177.584 -0.041 0.000 1.216 64 A CA 0.886 52.895 52.037 -0.045 0.000 0.864 64 A CB 0.179 19.143 19.000 -0.059 0.000 0.902 64 A HN 0.451 nan 8.150 nan 0.000 0.499 65 G N -0.867 107.908 108.800 -0.042 0.000 3.642 65 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.205 65 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.205 65 G C 0.561 175.435 174.900 -0.043 0.000 1.526 65 G CA 0.524 45.602 45.100 -0.035 0.000 1.097 65 G HN 1.697 nan 8.290 nan 0.000 0.596 66 T N -2.747 111.776 114.554 -0.052 0.000 2.754 66 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 66 T C 1.099 175.745 174.700 -0.091 0.000 1.205 66 T CA 0.528 62.593 62.100 -0.059 0.000 1.009 66 T CB 1.539 70.383 68.868 -0.039 0.000 1.368 66 T HN 0.942 nan 8.240 nan 0.000 0.509 67 V N 0.844 120.698 119.914 -0.099 0.000 2.392 67 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 67 V C 2.557 178.587 176.094 -0.108 0.000 1.059 67 V CA 2.158 64.367 62.300 -0.152 0.000 1.051 67 V CB -1.208 30.555 31.823 -0.101 0.000 0.658 67 V HN 0.879 nan 8.190 nan 0.000 0.455 68 E N 0.170 120.346 120.200 -0.040 0.000 2.265 68 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 68 E C 1.656 178.254 176.600 -0.003 0.000 0.996 68 E CA 1.064 57.464 56.400 0.001 0.000 0.832 68 E CB -0.278 29.426 29.700 0.005 0.000 0.756 68 E HN 0.591 nan 8.360 nan 0.000 0.491 69 D N -0.411 119.969 120.400 -0.034 0.000 2.354 69 D HA 0.037 4.677 4.640 -0.000 0.000 0.209 69 D C 0.408 176.684 176.300 -0.041 0.000 1.015 69 D CA -0.021 53.962 54.000 -0.028 0.000 0.867 69 D CB 0.156 40.936 40.800 -0.034 0.000 0.933 69 D HN 0.168 nan 8.370 nan 0.000 0.520 70 L N 1.398 122.560 121.223 -0.101 0.000 2.490 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.274 70 L C 0.104 176.984 176.870 0.018 0.000 1.201 70 L CA 0.210 54.952 54.840 -0.164 0.000 0.869 70 L CB 0.702 42.431 42.059 -0.551 0.000 1.123 70 L HN -0.212 nan 8.230 nan 0.000 0.484 71 E N 2.905 123.136 120.200 0.053 0.000 2.165 71 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 71 E C 0.399 177.120 176.600 0.203 0.000 0.889 71 E CA -0.612 55.867 56.400 0.131 0.000 0.756 71 E CB 1.691 31.427 29.700 0.060 0.000 1.131 71 E HN 0.502 nan 8.360 nan 0.000 0.411 72 L N 4.106 125.497 121.223 0.279 0.000 2.103 72 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 72 L C 1.114 178.050 176.870 0.109 0.000 1.080 72 L CA 2.103 57.071 54.840 0.213 0.000 0.764 72 L CB -0.236 41.821 42.059 -0.002 0.000 0.890 72 L HN 0.612 nan 8.230 nan 0.000 0.435 73 E N -0.135 120.104 120.200 0.065 0.000 2.077 73 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 73 E C 1.910 178.532 176.600 0.036 0.000 0.989 73 E CA 1.453 57.874 56.400 0.036 0.000 0.800 73 E CB -0.501 29.212 29.700 0.023 0.000 0.746 73 E HN 0.552 nan 8.360 nan 0.000 0.452 74 D N -0.531 119.893 120.400 0.040 0.000 2.309 74 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 74 D C 1.664 177.980 176.300 0.027 0.000 0.968 74 D CA 0.466 54.480 54.000 0.023 0.000 0.882 74 D CB 0.143 40.949 40.800 0.009 0.000 0.918 74 D HN 0.059 nan 8.370 nan 0.000 0.503 75 V N -0.284 119.663 119.914 0.054 0.000 3.048 75 V HA 0.141 4.261 4.120 -0.000 0.000 0.241 75 V C 0.891 177.016 176.094 0.051 0.000 1.129 75 V CA -0.002 62.333 62.300 0.059 0.000 1.128 75 V CB 0.387 32.275 31.823 0.108 0.000 0.849 75 V HN 0.025 nan 8.190 nan 0.000 0.475 76 L N 1.755 123.007 121.223 0.047 0.000 2.456 76 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 76 L C 0.002 176.882 176.870 0.017 0.000 1.189 76 L CA 0.755 55.609 54.840 0.023 0.000 0.846 76 L CB 0.602 42.664 42.059 0.005 0.000 1.111 76 L HN 0.211 nan 8.230 nan 0.000 0.475 77 K N 2.256 122.664 120.400 0.014 0.000 2.568 77 K HA 0.708 5.028 4.320 -0.000 0.000 0.273 77 K C -1.769 174.838 176.600 0.011 0.000 0.951 77 K CA -0.650 55.644 56.287 0.012 0.000 0.854 77 K CB 1.977 34.485 32.500 0.013 0.000 1.424 77 K HN 0.573 nan 8.250 nan 0.000 0.427 78 A N 1.288 124.113 122.820 0.009 0.000 2.340 78 A HA 0.850 5.170 4.320 -0.000 0.000 0.331 78 A C -0.298 177.296 177.584 0.016 0.000 1.140 78 A CA -0.101 51.942 52.037 0.010 0.000 0.801 78 A CB 1.548 20.548 19.000 0.001 0.000 1.234 78 A HN 0.809 nan 8.150 nan 0.000 0.469 79 G N -0.869 107.946 108.800 0.025 0.000 3.243 79 G HA2 0.465 4.425 3.960 -0.000 0.000 0.248 79 G HA3 0.465 4.425 3.960 -0.000 0.000 0.248 79 G C -0.809 174.133 174.900 0.069 0.000 1.267 79 G CA -0.663 44.467 45.100 0.050 0.000 0.906 79 G HN 0.844 nan 8.290 nan 0.000 0.592 80 Y N 0.904 121.192 120.300 -0.021 0.000 2.810 80 Y HA 0.273 4.823 4.550 -0.000 0.000 0.332 80 Y C 1.449 177.335 175.900 -0.024 0.000 1.243 80 Y CA 1.767 59.853 58.100 -0.022 0.000 1.537 80 Y CB 0.436 38.879 38.460 -0.028 0.000 1.265 80 Y HN 1.453 nan 8.280 nan 0.000 0.572 81 G N 3.086 111.528 108.800 -0.596 0.000 2.162 81 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 81 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 81 G C 0.975 175.778 174.900 -0.162 0.000 0.976 81 G CA 0.694 45.548 45.100 -0.411 0.000 0.655 81 G HN 2.171 nan 8.290 nan 0.000 0.533 82 G N -2.143 106.588 108.800 -0.114 0.000 2.153 82 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.252 82 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.252 82 G C 0.480 175.371 174.900 -0.015 0.000 0.994 82 G CA 0.594 45.662 45.100 -0.053 0.000 0.698 82 G HN 1.686 nan 8.290 nan 0.000 0.521 83 V N 1.066 120.980 119.914 0.000 0.000 2.485 83 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 83 V C 1.114 177.223 176.094 0.026 0.000 1.022 83 V CA 0.273 62.589 62.300 0.026 0.000 1.067 83 V CB 0.866 32.712 31.823 0.039 0.000 0.967 83 V HN 0.377 nan 8.190 nan 0.000 0.479 84 K N 3.795 124.214 120.400 0.030 0.000 2.270 84 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 84 K C -0.696 175.919 176.600 0.024 0.000 1.023 84 K CA -0.324 55.977 56.287 0.023 0.000 0.955 84 K CB 0.770 33.282 32.500 0.020 0.000 0.975 84 K HN 0.662 nan 8.250 nan 0.000 0.471 85 C N 2.446 121.757 119.300 0.018 0.000 2.482 85 C HA 0.522 4.982 4.460 -0.000 0.000 0.317 85 C C -0.663 174.340 174.990 0.021 0.000 1.197 85 C CA -0.939 58.090 59.018 0.019 0.000 1.432 85 C CB 0.902 28.652 27.740 0.017 0.000 2.062 85 C HN 0.651 nan 8.230 nan 0.000 0.471 86 V N 0.520 120.449 119.914 0.025 0.000 2.638 86 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 86 V C -0.981 175.143 176.094 0.049 0.000 1.052 86 V CA -0.466 61.857 62.300 0.039 0.000 0.885 86 V CB 1.877 33.723 31.823 0.038 0.000 0.999 86 V HN 0.782 nan 8.190 nan 0.000 0.424 87 E N 2.738 122.969 120.200 0.051 0.000 2.129 87 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 87 E C 1.089 177.725 176.600 0.059 0.000 0.900 87 E CA 0.246 56.677 56.400 0.052 0.000 0.755 87 E CB 2.060 31.781 29.700 0.036 0.000 1.117 87 E HN 0.947 nan 8.360 nan 0.000 0.410 88 S N 3.193 118.936 115.700 0.073 0.000 2.402 88 S HA -0.003 4.467 4.470 -0.000 0.000 0.233 88 S C 1.212 175.836 174.600 0.039 0.000 1.030 88 S CA 0.568 58.809 58.200 0.070 0.000 1.003 88 S CB -0.953 62.291 63.200 0.074 0.000 0.813 88 S HN 1.104 nan 8.310 nan 0.000 0.477 89 G N -0.627 108.196 108.800 0.038 0.000 2.795 89 G HA2 0.434 4.394 3.960 -0.000 0.000 0.664 89 G HA3 0.434 4.394 3.960 -0.000 0.000 0.664 89 G C -0.096 174.821 174.900 0.027 0.000 1.381 89 G CA -0.593 44.521 45.100 0.023 0.000 0.853 89 G HN 1.811 nan 8.290 nan 0.000 0.545 90 G N -0.672 108.141 108.800 0.022 0.000 2.342 90 G HA2 0.873 4.833 3.960 -0.000 0.000 0.297 90 G HA3 0.873 4.833 3.960 -0.000 0.000 0.297 90 G C -2.804 172.110 174.900 0.024 0.000 1.313 90 G CA 0.459 45.576 45.100 0.028 0.000 0.830 90 G HN 1.217 nan 8.290 nan 0.000 0.506 91 P HA 0.406 nan 4.420 nan 0.000 0.276 91 P C -0.393 176.922 177.300 0.025 0.000 1.261 91 P CA -0.241 62.873 63.100 0.023 0.000 0.800 91 P CB 1.323 33.038 31.700 0.025 0.000 1.066 92 E N 0.345 120.556 120.200 0.018 0.000 2.342 92 E HA 0.243 4.593 4.350 -0.000 0.000 0.257 92 E C -2.072 174.539 176.600 0.019 0.000 1.150 92 E CA -1.663 54.746 56.400 0.016 0.000 0.926 92 E CB -0.689 29.018 29.700 0.010 0.000 1.074 92 E HN 0.355 nan 8.360 nan 0.000 0.449 93 P HA -0.059 nan 4.420 nan 0.000 0.260 93 P C 0.229 177.538 177.300 0.016 0.000 1.172 93 P CA 1.186 64.295 63.100 0.016 0.000 0.760 93 P CB 0.131 31.838 31.700 0.011 0.000 0.773 94 G N 1.045 109.856 108.800 0.018 0.000 2.160 94 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.251 94 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.251 94 G C -0.027 174.884 174.900 0.019 0.000 1.008 94 G CA 0.127 45.238 45.100 0.018 0.000 0.724 94 G HN 0.680 nan 8.290 nan 0.000 0.514 95 V N -1.781 118.146 119.914 0.022 0.000 3.226 95 V HA 0.889 5.009 4.120 -0.000 0.000 0.304 95 V C 1.172 177.280 176.094 0.024 0.000 1.336 95 V CA 1.111 63.423 62.300 0.020 0.000 1.066 95 V CB 1.572 33.403 31.823 0.014 0.000 1.087 95 V HN 2.340 nan 8.190 nan 0.000 0.451 96 G N 0.823 109.634 108.800 0.019 0.000 2.601 96 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 96 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 96 G C -0.069 174.846 174.900 0.026 0.000 1.294 96 G CA 0.231 45.342 45.100 0.018 0.000 0.912 96 G HN 2.067 nan 8.290 nan 0.000 0.574 97 C N 0.159 119.473 119.300 0.024 0.000 2.660 97 C HA 0.785 5.245 4.460 -0.000 0.000 0.336 97 C C 1.617 176.621 174.990 0.023 0.000 1.058 97 C CA 0.423 59.458 59.018 0.028 0.000 1.368 97 C CB 0.192 27.937 27.740 0.009 0.000 1.884 97 C HN 2.038 nan 8.230 nan 0.000 0.454 98 A N 3.916 126.780 122.820 0.075 0.000 1.972 98 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 98 A C 2.135 179.659 177.584 -0.100 0.000 1.169 98 A CA 2.160 54.254 52.037 0.095 0.000 0.635 98 A CB -0.809 18.369 19.000 0.297 0.000 0.810 98 A HN 1.394 nan 8.150 nan 0.000 0.446 99 G N -0.073 108.629 108.800 -0.163 0.000 2.459 99 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 99 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 99 G C 1.701 176.410 174.900 -0.319 0.000 1.183 99 G CA 1.342 46.160 45.100 -0.470 0.000 0.776 99 G HN 0.533 nan 8.290 nan 0.000 0.552 100 R N 1.095 121.505 120.500 -0.150 0.000 2.120 100 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 100 R C 2.615 178.857 176.300 -0.096 0.000 1.123 100 R CA 1.814 57.854 56.100 -0.099 0.000 0.975 100 R CB -1.214 29.055 30.300 -0.051 0.000 0.866 100 R HN 0.261 nan 8.270 nan 0.000 0.446 101 G N -0.325 108.418 108.800 -0.094 0.000 2.476 101 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 101 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 101 G C 1.405 176.262 174.900 -0.070 0.000 1.164 101 G CA 1.259 46.322 45.100 -0.062 0.000 0.768 101 G HN 0.262 nan 8.290 nan 0.000 0.560 102 V N 1.076 120.898 119.914 -0.153 0.000 2.427 102 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 102 V C 2.769 178.813 176.094 -0.082 0.000 1.051 102 V CA 1.334 63.557 62.300 -0.129 0.000 1.048 102 V CB -0.360 31.293 31.823 -0.284 0.000 0.666 102 V HN 0.396 nan 8.190 nan 0.000 0.456 103 I N 0.090 120.592 120.570 -0.114 0.000 2.179 103 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 103 I C 2.574 178.689 176.117 -0.004 0.000 1.088 103 I CA 1.852 63.116 61.300 -0.060 0.000 1.357 103 I CB -0.650 37.309 38.000 -0.067 0.000 1.051 103 I HN 0.306 nan 8.210 nan 0.000 0.409 104 T N 0.791 115.342 114.554 -0.005 0.000 2.708 104 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 104 T C 2.060 176.813 174.700 0.088 0.000 1.037 104 T CA 1.482 63.598 62.100 0.026 0.000 1.146 104 T CB -0.292 68.572 68.868 -0.006 0.000 0.865 104 T HN 0.475 nan 8.240 nan 0.000 0.435 105 A N 1.645 124.516 122.820 0.083 0.000 1.883 105 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 105 A C 2.212 179.916 177.584 0.201 0.000 1.186 105 A CA 1.224 53.359 52.037 0.164 0.000 0.624 105 A CB -0.657 18.414 19.000 0.119 0.000 0.822 105 A HN 0.383 nan 8.150 nan 0.000 0.444 106 I N 0.760 121.412 120.570 0.137 0.000 2.113 106 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 106 I C 2.027 178.213 176.117 0.114 0.000 1.070 106 I CA 1.390 62.775 61.300 0.142 0.000 1.332 106 I CB -1.909 36.150 38.000 0.099 0.000 1.044 106 I HN 0.325 nan 8.210 nan 0.000 0.402 107 N N 0.917 119.676 118.700 0.098 0.000 2.094 107 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 107 N C 1.864 177.434 175.510 0.100 0.000 1.023 107 N CA 1.307 54.408 53.050 0.085 0.000 0.857 107 N CB -0.744 37.788 38.487 0.075 0.000 1.013 107 N HN 0.334 nan 8.380 nan 0.000 0.426 108 F N 1.736 121.686 119.950 0.001 0.000 2.134 108 F HA -0.048 4.479 4.527 0.000 0.000 0.299 108 F C 2.021 177.799 175.800 -0.037 0.000 1.097 108 F CA 1.059 59.050 58.000 -0.016 0.000 1.264 108 F CB -0.430 38.559 39.000 -0.018 0.000 1.001 108 F HN -0.056 nan 8.300 nan 0.000 0.479 109 L N -0.213 120.779 121.223 -0.386 0.000 2.179 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 109 L C 2.495 179.136 176.870 -0.382 0.000 1.096 109 L CA 0.761 55.265 54.840 -0.559 0.000 0.779 109 L CB -0.724 41.116 42.059 -0.366 0.000 0.922 109 L HN 0.075 nan 8.230 nan 0.000 0.443 110 E N 0.433 120.557 120.200 -0.127 0.000 2.031 110 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 110 E C 2.077 178.638 176.600 -0.064 0.000 0.994 110 E CA 1.293 57.691 56.400 -0.005 0.000 0.800 110 E CB -0.035 29.700 29.700 0.058 0.000 0.752 110 E HN 0.380 nan 8.360 nan 0.000 0.447 111 E N 0.866 121.017 120.200 -0.082 0.000 2.051 111 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 111 E C 1.930 178.452 176.600 -0.130 0.000 0.991 111 E CA 1.083 57.444 56.400 -0.066 0.000 0.799 111 E CB -0.227 29.465 29.700 -0.013 0.000 0.748 111 E HN 0.088 nan 8.360 nan 0.000 0.449 112 E N -0.397 119.638 120.200 -0.275 0.000 2.265 112 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 112 E C 0.775 177.221 176.600 -0.257 0.000 0.996 112 E CA 0.914 57.121 56.400 -0.322 0.000 0.832 112 E CB -0.360 28.937 29.700 -0.670 0.000 0.756 112 E HN 0.334 nan 8.360 nan 0.000 0.491 113 G N -0.639 108.010 108.800 -0.252 0.000 2.273 113 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 113 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 113 G C 1.013 175.762 174.900 -0.253 0.000 1.047 113 G CA 0.739 45.731 45.100 -0.181 0.000 0.869 113 G HN 0.535 nan 8.290 nan 0.000 0.502 114 A N -1.030 121.515 122.820 -0.459 0.000 1.997 114 A HA 0.135 4.455 4.320 -0.000 0.000 0.221 114 A C 1.489 178.886 177.584 -0.312 0.000 1.172 114 A CA 1.676 53.454 52.037 -0.432 0.000 0.645 114 A CB -0.367 18.293 19.000 -0.567 0.000 0.813 114 A HN 0.860 nan 8.150 nan 0.000 0.454 120 D N 3.183 123.588 120.400 0.008 0.000 2.106 120 D HA 0.097 4.737 4.640 -0.000 0.000 0.203 120 D C -0.152 175.955 176.300 -0.322 0.000 0.977 120 D CA 1.920 55.860 54.000 -0.099 0.000 0.844 120 D CB 0.186 41.062 40.800 0.127 0.000 1.002 120 D HN 0.262 nan 8.370 nan 0.000 0.461 121 F N -0.064 119.901 119.950 0.024 0.000 2.551 121 F HA 0.371 4.898 4.527 0.000 0.000 0.316 121 F C -0.218 175.562 175.800 -0.034 0.000 1.089 121 F CA -1.006 56.975 58.000 -0.032 0.000 0.915 121 F CB 2.210 41.266 39.000 0.094 0.000 1.186 121 F HN -0.404 nan 8.300 nan 0.000 0.456 122 V N 3.407 123.298 119.914 -0.037 0.000 2.409 122 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 122 V C -0.987 174.955 176.094 -0.253 0.000 1.020 122 V CA -0.822 61.411 62.300 -0.112 0.000 0.848 122 V CB 1.380 33.027 31.823 -0.293 0.000 0.990 122 V HN 0.508 nan 8.190 nan 0.000 0.430 123 F N 4.011 123.894 119.950 -0.111 0.000 2.449 123 F HA 0.573 5.100 4.527 0.000 0.000 0.342 123 F C -0.356 175.365 175.800 -0.131 0.000 1.127 123 F CA -0.596 57.370 58.000 -0.056 0.000 0.975 123 F CB 1.517 40.509 39.000 -0.014 0.000 1.146 123 F HN 0.386 nan 8.300 nan 0.000 0.444 124 Y N 1.684 122.084 120.300 0.167 0.000 2.341 124 Y HA 0.234 4.784 4.550 -0.000 0.000 0.340 124 Y C 0.036 175.955 175.900 0.032 0.000 0.997 124 Y CA -0.820 57.328 58.100 0.081 0.000 1.149 124 Y CB 0.787 39.260 38.460 0.021 0.000 1.171 124 Y HN 0.420 nan 8.280 nan 0.000 0.494 125 D N 3.695 124.184 120.400 0.148 0.000 2.428 125 D HA 0.374 5.014 4.640 -0.000 0.000 0.221 125 D C -0.623 175.671 176.300 -0.010 0.000 1.123 125 D CA -0.025 53.999 54.000 0.039 0.000 0.869 125 D CB 0.487 41.304 40.800 0.028 0.000 1.032 125 D HN 0.226 nan 8.370 nan 0.000 0.506 129 D N 0.137 120.350 120.400 -0.311 0.000 2.472 129 D HA 0.271 4.911 4.640 -0.000 0.000 0.237 129 D C 1.451 177.647 176.300 -0.174 0.000 1.141 129 D CA 0.270 54.173 54.000 -0.162 0.000 0.875 129 D CB 1.479 42.174 40.800 -0.174 0.000 1.192 129 D HN 0.640 nan 8.370 nan 0.000 0.450 130 V N 1.120 121.047 119.914 0.021 0.000 2.085 130 V HA -0.007 4.113 4.120 -0.000 0.000 0.282 130 V C 1.340 177.470 176.094 0.061 0.000 1.787 130 V CA -0.166 62.187 62.300 0.089 0.000 1.715 130 V CB -1.084 30.750 31.823 0.018 0.000 1.501 130 V HN 0.469 nan 8.190 nan 0.000 0.506 131 V N -0.818 119.125 119.914 0.048 0.000 3.573 131 V HA 0.204 4.324 4.120 -0.000 0.000 0.270 131 V C 0.861 177.037 176.094 0.137 0.000 1.221 131 V CA 0.368 62.704 62.300 0.059 0.000 1.163 131 V CB -1.658 30.175 31.823 0.017 0.000 0.847 131 V HN 1.029 nan 8.190 nan 0.000 0.468 132 C N -3.755 115.678 119.300 0.221 0.000 3.231 132 C HA 0.746 5.206 4.460 -0.000 0.000 0.343 132 C C 1.743 176.839 174.990 0.176 0.000 1.349 132 C CA -0.304 58.823 59.018 0.182 0.000 1.209 132 C CB 0.948 28.791 27.740 0.172 0.000 1.475 132 C HN 0.450 nan 8.230 nan 0.000 0.460 133 G N 0.729 109.599 108.800 0.116 0.000 2.475 133 G HA2 0.124 4.084 3.960 -0.000 0.000 0.220 133 G HA3 0.124 4.084 3.960 -0.000 0.000 0.220 133 G C 1.420 176.344 174.900 0.039 0.000 1.125 133 G CA 1.735 46.898 45.100 0.105 0.000 0.755 133 G HN 1.692 nan 8.290 nan 0.000 0.565 134 G N 0.651 109.432 108.800 -0.031 0.000 2.459 134 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 134 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 134 G C 1.241 175.985 174.900 -0.259 0.000 1.183 134 G CA 0.552 45.530 45.100 -0.204 0.000 0.776 134 G HN 0.363 nan 8.290 nan 0.000 0.552 135 F N 1.426 121.393 119.950 0.029 0.000 2.772 135 F HA 0.415 4.942 4.527 0.000 0.000 0.302 135 F C 2.076 177.907 175.800 0.051 0.000 1.225 135 F CA 0.268 58.298 58.000 0.049 0.000 1.429 135 F CB 0.194 39.246 39.000 0.087 0.000 1.104 135 F HN 0.246 nan 8.300 nan 0.000 0.550 136 A N -1.316 121.533 122.820 0.047 0.000 2.469 136 A HA 0.172 4.492 4.320 -0.000 0.000 0.245 136 A C 2.099 179.499 177.584 -0.305 0.000 1.221 136 A CA -0.057 51.880 52.037 -0.167 0.000 0.946 136 A CB -0.139 18.726 19.000 -0.224 0.000 1.049 136 A HN 0.112 nan 8.150 nan 0.000 0.529 137 M N 0.445 119.942 119.600 -0.172 0.000 2.106 137 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 137 M C -0.834 175.312 176.300 -0.257 0.000 1.068 137 M CA 1.838 57.033 55.300 -0.176 0.000 1.100 137 M CB -1.860 30.664 32.600 -0.126 0.000 1.351 137 M HN 0.122 nan 8.290 nan 0.000 0.404 138 P HA -0.071 nan 4.420 nan 0.000 0.222 138 P C 1.119 178.154 177.300 -0.441 0.000 1.147 138 P CA 1.036 63.760 63.100 -0.628 0.000 0.790 138 P CB -0.326 30.970 31.700 -0.674 0.000 0.780 139 I N -5.494 114.878 120.570 -0.329 0.000 3.914 139 I HA 0.299 4.469 4.170 -0.000 0.000 0.333 139 I C 0.626 176.566 176.117 -0.294 0.000 1.449 139 I CA -0.543 60.584 61.300 -0.287 0.000 1.135 139 I CB 0.086 37.915 38.000 -0.285 0.000 1.073 139 I HN -0.271 nan 8.210 nan 0.000 0.401 140 R N 1.469 121.821 120.500 -0.245 0.000 2.668 140 R HA 0.264 4.604 4.340 -0.000 0.000 0.268 140 R C 0.428 176.719 176.300 -0.015 0.000 1.232 140 R CA -0.678 55.382 56.100 -0.066 0.000 1.166 140 R CB 0.453 30.732 30.300 -0.035 0.000 1.179 140 R HN 0.206 nan 8.270 nan 0.000 0.606 141 E N 1.447 121.667 120.200 0.034 0.000 2.415 141 E HA -0.122 4.228 4.350 -0.000 0.000 0.262 141 E C -0.226 176.373 176.600 -0.002 0.000 1.038 141 E CA 0.621 57.033 56.400 0.020 0.000 0.921 141 E CB 0.201 29.918 29.700 0.029 0.000 0.950 141 E HN 0.553 nan 8.360 nan 0.000 0.438 142 N N 1.259 119.953 118.700 -0.009 0.000 2.693 142 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 142 N C 0.007 175.499 175.510 -0.029 0.000 1.119 142 N CA 0.570 53.610 53.050 -0.018 0.000 0.717 142 N CB -0.077 38.407 38.487 -0.005 0.000 1.071 142 N HN 0.339 nan 8.380 nan 0.000 0.555 143 K N 0.373 120.747 120.400 -0.043 0.000 3.430 143 K HA 0.555 4.875 4.320 -0.000 0.000 0.275 143 K C 0.196 176.769 176.600 -0.046 0.000 0.982 143 K CA -0.055 56.199 56.287 -0.055 0.000 1.580 143 K CB -0.353 32.073 32.500 -0.123 0.000 3.291 143 K HN 0.037 nan 8.250 nan 0.000 0.986 144 A N 1.736 124.516 122.820 -0.067 0.000 2.491 144 A HA 0.048 4.368 4.320 -0.000 0.000 0.261 144 A C 0.752 178.324 177.584 -0.020 0.000 1.101 144 A CA 0.306 52.348 52.037 0.009 0.000 0.772 144 A CB 0.332 19.332 19.000 -0.001 0.000 1.043 144 A HN 0.469 nan 8.150 nan 0.000 0.501 145 Q N 1.183 120.975 119.800 -0.013 0.000 2.402 145 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 145 Q C -0.206 175.788 176.000 -0.010 0.000 0.919 145 Q CA 1.159 56.952 55.803 -0.017 0.000 0.923 145 Q CB 0.355 29.078 28.738 -0.025 0.000 1.048 145 Q HN 0.860 nan 8.270 nan 0.000 0.515 146 E N -0.319 119.887 120.200 0.011 0.000 2.248 146 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 146 E C -1.055 175.512 176.600 -0.054 0.000 0.877 146 E CA -0.429 55.960 56.400 -0.019 0.000 0.759 146 E CB 2.284 32.054 29.700 0.116 0.000 1.182 146 E HN 0.091 nan 8.360 nan 0.000 0.418 147 I N 2.587 123.003 120.570 -0.257 0.000 2.530 147 I HA 0.415 4.585 4.170 -0.000 0.000 0.297 147 I C -1.246 174.536 176.117 -0.559 0.000 1.011 147 I CA -0.894 60.294 61.300 -0.186 0.000 1.107 147 I CB 1.200 39.167 38.000 -0.055 0.000 1.285 147 I HN 0.489 nan 8.210 nan 0.000 0.436 148 Y N 5.471 125.869 120.300 0.164 0.000 2.421 148 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 148 Y C -0.357 175.637 175.900 0.156 0.000 0.996 148 Y CA -0.672 57.514 58.100 0.144 0.000 1.046 148 Y CB 1.826 40.377 38.460 0.152 0.000 1.226 148 Y HN 0.255 nan 8.280 nan 0.000 0.445 149 I N 4.606 125.305 120.570 0.214 0.000 2.378 149 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 149 I C -0.289 175.912 176.117 0.140 0.000 0.992 149 I CA -1.288 60.115 61.300 0.171 0.000 1.154 149 I CB 1.448 39.507 38.000 0.100 0.000 1.315 149 I HN 0.398 nan 8.210 nan 0.000 0.448 150 V N 4.424 124.408 119.914 0.117 0.000 2.716 150 V HA 0.843 4.963 4.120 -0.000 0.000 0.304 150 V C 0.016 176.133 176.094 0.039 0.000 1.053 150 V CA -0.261 62.080 62.300 0.069 0.000 0.984 150 V CB 1.183 33.035 31.823 0.049 0.000 1.021 150 V HN 1.138 nan 8.190 nan 0.000 0.467 151 C N 1.814 121.118 119.300 0.007 0.000 3.263 151 C HA 0.974 5.434 4.460 -0.000 0.000 0.369 151 C C -0.161 174.805 174.990 -0.040 0.000 1.634 151 C CA 0.156 59.170 59.018 -0.006 0.000 1.143 151 C CB 0.716 28.460 27.740 0.008 0.000 1.910 151 C HN 1.974 nan 8.230 nan 0.000 0.425 152 S N -0.967 114.713 115.700 -0.034 0.000 2.790 152 S HA 0.693 5.163 4.470 -0.000 0.000 0.292 152 S C 0.230 174.814 174.600 -0.027 0.000 1.197 152 S CA 0.222 58.391 58.200 -0.051 0.000 0.851 152 S CB 0.735 63.907 63.200 -0.048 0.000 1.217 152 S HN 2.459 nan 8.310 nan 0.000 0.526 153 G N 0.030 108.819 108.800 -0.017 0.000 3.332 153 G HA2 0.266 4.226 3.960 -0.000 0.000 0.242 153 G HA3 0.266 4.226 3.960 -0.000 0.000 0.242 153 G C 0.198 175.098 174.900 0.000 0.000 1.276 153 G CA -0.050 45.044 45.100 -0.009 0.000 0.988 153 G HN 0.534 nan 8.290 nan 0.000 0.517 154 E N -0.282 119.919 120.200 0.003 0.000 2.312 154 E HA 0.332 4.682 4.350 -0.000 0.000 0.259 154 E C 1.201 177.814 176.600 0.022 0.000 1.122 154 E CA -0.705 55.702 56.400 0.012 0.000 0.922 154 E CB 1.357 31.064 29.700 0.011 0.000 1.109 154 E HN 0.065 nan 8.360 nan 0.000 0.442 155 M N 1.728 121.345 119.600 0.028 0.000 2.134 155 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 155 M C 1.758 178.105 176.300 0.078 0.000 1.076 155 M CA 1.730 57.052 55.300 0.037 0.000 1.143 155 M CB -0.268 32.347 32.600 0.025 0.000 1.346 155 M HN 0.526 nan 8.290 nan 0.000 0.421 156 M N 0.195 119.844 119.600 0.082 0.000 2.419 156 M HA 0.214 4.694 4.480 -0.000 0.000 0.264 156 M C 1.899 178.256 176.300 0.094 0.000 1.082 156 M CA 1.319 56.693 55.300 0.123 0.000 1.119 156 M CB -0.663 31.987 32.600 0.083 0.000 1.398 156 M HN 0.438 nan 8.290 nan 0.000 0.453 157 A N -0.473 122.382 122.820 0.058 0.000 1.897 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 157 A C 2.116 179.728 177.584 0.046 0.000 1.181 157 A CA 1.586 53.644 52.037 0.035 0.000 0.620 157 A CB -0.489 18.520 19.000 0.016 0.000 0.821 157 A HN 0.499 nan 8.150 nan 0.000 0.443 158 M N -2.351 117.287 119.600 0.063 0.000 2.254 158 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 158 M C 2.169 178.550 176.300 0.136 0.000 1.066 158 M CA 1.334 56.674 55.300 0.067 0.000 1.123 158 M CB -0.367 32.259 32.600 0.043 0.000 1.388 158 M HN 0.625 nan 8.290 nan 0.000 0.425 159 Y N 0.871 121.167 120.300 -0.007 0.000 2.224 159 Y HA -0.257 4.293 4.550 -0.000 0.000 0.289 159 Y C 2.424 178.320 175.900 -0.006 0.000 1.146 159 Y CA 0.870 58.967 58.100 -0.005 0.000 1.182 159 Y CB 0.064 38.522 38.460 -0.004 0.000 0.983 159 Y HN 0.220 nan 8.280 nan 0.000 0.524 160 A N 0.749 123.559 122.820 -0.017 0.000 1.883 160 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 160 A C 2.342 179.882 177.584 -0.073 0.000 1.186 160 A CA 1.950 53.919 52.037 -0.114 0.000 0.624 160 A CB -1.439 17.533 19.000 -0.047 0.000 0.822 160 A HN 0.600 nan 8.150 nan 0.000 0.444 161 A N -0.238 122.578 122.820 -0.007 0.000 1.972 161 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 161 A C 2.030 179.611 177.584 -0.005 0.000 1.169 161 A CA 1.762 53.800 52.037 0.003 0.000 0.635 161 A CB -0.805 18.209 19.000 0.024 0.000 0.810 161 A HN 0.744 nan 8.150 nan 0.000 0.446 162 N N -0.467 118.248 118.700 0.026 0.000 2.106 162 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 162 N C 1.731 177.232 175.510 -0.015 0.000 1.029 162 N CA 1.370 54.453 53.050 0.054 0.000 0.848 162 N CB -0.241 38.366 38.487 0.200 0.000 1.007 162 N HN 0.674 nan 8.380 nan 0.000 0.423 163 N N 0.542 119.167 118.700 -0.124 0.000 2.084 163 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 163 N C 1.961 177.396 175.510 -0.126 0.000 1.030 163 N CA 0.943 53.889 53.050 -0.173 0.000 0.849 163 N CB 0.004 38.292 38.487 -0.331 0.000 1.012 163 N HN 0.236 nan 8.380 nan 0.000 0.423 164 I N 0.726 121.215 120.570 -0.136 0.000 2.264 164 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 164 I C 2.082 178.109 176.117 -0.151 0.000 1.111 164 I CA 0.951 62.144 61.300 -0.177 0.000 1.382 164 I CB -0.253 37.639 38.000 -0.179 0.000 1.060 164 I HN 0.100 nan 8.210 nan 0.000 0.418 165 S N 0.468 116.114 115.700 -0.090 0.000 2.399 165 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 165 S C 1.902 176.475 174.600 -0.045 0.000 1.022 165 S CA 1.147 59.311 58.200 -0.060 0.000 0.983 165 S CB -0.138 63.046 63.200 -0.027 0.000 0.803 165 S HN 0.411 nan 8.310 nan 0.000 0.480 166 K N 0.889 121.264 120.400 -0.041 0.000 2.025 166 K HA -0.032 4.287 4.320 -0.000 0.000 0.207 166 K C 2.475 179.060 176.600 -0.025 0.000 1.049 166 K CA 1.165 57.436 56.287 -0.026 0.000 0.933 166 K CB -0.630 31.857 32.500 -0.021 0.000 0.714 166 K HN 0.401 nan 8.250 nan 0.000 0.438 167 G N 1.697 110.478 108.800 -0.032 0.000 2.440 167 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 167 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 167 G C 1.510 176.465 174.900 0.091 0.000 1.154 167 G CA 0.842 45.957 45.100 0.025 0.000 0.767 167 G HN 0.158 nan 8.290 nan 0.000 0.552 168 I N 0.546 121.119 120.570 0.005 0.000 2.264 168 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 168 I C 2.745 178.888 176.117 0.044 0.000 1.111 168 I CA 0.493 61.809 61.300 0.027 0.000 1.382 168 I CB -0.301 37.670 38.000 -0.049 0.000 1.060 168 I HN 0.034 nan 8.210 nan 0.000 0.418 169 V N 1.090 121.005 119.914 0.002 0.000 2.332 169 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 169 V C 2.425 178.493 176.094 -0.044 0.000 1.055 169 V CA 1.918 64.208 62.300 -0.017 0.000 1.038 169 V CB -0.798 31.011 31.823 -0.025 0.000 0.651 169 V HN 0.430 nan 8.190 nan 0.000 0.450 170 K N -0.809 119.539 120.400 -0.087 0.000 2.002 170 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 170 K C 2.147 178.579 176.600 -0.279 0.000 1.048 170 K CA 1.999 58.150 56.287 -0.226 0.000 0.930 170 K CB -0.402 31.871 32.500 -0.378 0.000 0.714 170 K HN 0.475 nan 8.250 nan 0.000 0.438 171 Y N 0.460 120.735 120.300 -0.042 0.000 2.421 171 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 171 Y C 2.266 178.143 175.900 -0.037 0.000 1.136 171 Y CA 0.817 58.893 58.100 -0.039 0.000 1.255 171 Y CB -0.280 38.153 38.460 -0.046 0.000 0.991 171 Y HN 0.113 nan 8.280 nan 0.000 0.552 172 A N 0.165 123.029 122.820 0.073 0.000 2.067 172 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 172 A C 2.064 179.650 177.584 0.003 0.000 1.156 172 A CA 1.460 53.516 52.037 0.032 0.000 0.683 172 A CB -1.311 17.697 19.000 0.013 0.000 0.808 172 A HN 0.527 nan 8.150 nan 0.000 0.455 173 N N -0.201 118.486 118.700 -0.021 0.000 2.251 173 N HA 0.095 4.835 4.740 -0.000 0.000 0.181 173 N C 2.287 177.777 175.510 -0.034 0.000 1.019 173 N CA 1.889 54.919 53.050 -0.034 0.000 0.862 173 N CB -0.863 37.591 38.487 -0.054 0.000 0.992 173 N HN 0.690 nan 8.380 nan 0.000 0.429 174 S N -0.016 115.656 115.700 -0.048 0.000 2.348 174 S HA 0.454 4.924 4.470 -0.000 0.000 0.219 174 S C 1.809 176.411 174.600 0.003 0.000 1.033 174 S CA 1.365 59.543 58.200 -0.037 0.000 0.974 174 S CB -0.624 62.532 63.200 -0.074 0.000 0.868 174 S HN 0.823 nan 8.310 nan 0.000 0.459 175 G N -0.597 108.224 108.800 0.035 0.000 2.882 175 G HA2 0.422 4.382 3.960 -0.000 0.000 0.164 175 G HA3 0.422 4.382 3.960 -0.000 0.000 0.164 175 G C 0.753 175.668 174.900 0.026 0.000 1.429 175 G CA 0.790 45.916 45.100 0.044 0.000 1.059 175 G HN 0.492 nan 8.290 nan 0.000 0.581 176 S N -1.812 113.901 115.700 0.023 0.000 2.687 176 S HA 0.198 4.668 4.470 -0.000 0.000 0.247 176 S C 0.790 175.393 174.600 0.005 0.000 1.050 176 S CA 0.038 58.243 58.200 0.009 0.000 1.063 176 S CB -0.151 63.050 63.200 0.001 0.000 1.039 176 S HN 0.581 nan 8.310 nan 0.000 0.580 177 V N 3.363 123.284 119.914 0.012 0.000 2.928 177 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 177 V C -0.330 175.759 176.094 -0.009 0.000 1.105 177 V CA 0.525 62.824 62.300 -0.001 0.000 1.223 177 V CB 0.432 32.256 31.823 0.002 0.000 0.930 177 V HN 0.412 nan 8.190 nan 0.000 0.499 178 R N 4.319 124.800 120.500 -0.032 0.000 2.836 178 R HA 0.501 4.841 4.340 -0.000 0.000 0.269 178 R C -1.168 175.075 176.300 -0.094 0.000 1.010 178 R CA -0.885 55.187 56.100 -0.047 0.000 0.930 178 R CB 1.738 32.016 30.300 -0.037 0.000 1.218 178 R HN 0.786 nan 8.270 nan 0.000 0.473 179 L N 1.281 122.445 121.223 -0.098 0.000 2.257 179 L HA 0.346 4.686 4.340 -0.000 0.000 0.290 179 L C 1.112 177.866 176.870 -0.192 0.000 1.044 179 L CA 0.057 54.808 54.840 -0.149 0.000 0.810 179 L CB 1.389 43.395 42.059 -0.088 0.000 1.193 179 L HN 0.892 nan 8.230 nan 0.000 0.425 180 G N 3.001 111.550 108.800 -0.417 0.000 2.411 180 G HA2 0.390 4.350 3.960 -0.000 0.000 0.213 180 G HA3 0.390 4.350 3.960 -0.000 0.000 0.213 180 G C 0.481 175.320 174.900 -0.101 0.000 1.166 180 G CA 0.734 45.607 45.100 -0.379 0.000 0.802 180 G HN 0.839 nan 8.290 nan 0.000 0.533 181 G N -1.472 107.270 108.800 -0.097 0.000 2.322 181 G HA2 0.436 4.396 3.960 -0.000 0.000 0.295 181 G HA3 0.436 4.396 3.960 -0.000 0.000 0.295 181 G C -2.116 172.884 174.900 0.166 0.000 1.369 181 G CA -0.850 44.323 45.100 0.122 0.000 0.821 181 G HN 0.222 nan 8.290 nan 0.000 0.536 182 L N -0.182 121.130 121.223 0.149 0.000 2.352 182 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 182 L C 0.108 177.065 176.870 0.145 0.000 1.034 182 L CA -0.778 54.139 54.840 0.128 0.000 0.806 182 L CB 1.664 43.767 42.059 0.074 0.000 1.244 182 L HN 0.494 nan 8.230 nan 0.000 0.447 183 I N 1.285 121.924 120.570 0.115 0.000 2.468 183 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 183 I C -0.789 175.332 176.117 0.007 0.000 1.038 183 I CA -0.350 61.004 61.300 0.090 0.000 1.083 183 I CB 1.791 39.857 38.000 0.111 0.000 1.223 183 I HN 0.496 nan 8.210 nan 0.000 0.443 184 C N 5.879 125.136 119.300 -0.071 0.000 2.398 184 C HA 0.554 5.014 4.460 -0.000 0.000 0.364 184 C C 0.515 175.266 174.990 -0.397 0.000 1.219 184 C CA -0.010 58.881 59.018 -0.212 0.000 2.312 184 C CB 0.739 28.343 27.740 -0.227 0.000 2.428 184 C HN 0.861 nan 8.230 nan 0.000 0.564 185 N N 0.550 119.019 118.700 -0.385 0.000 3.254 185 N HA 0.579 5.319 4.740 -0.000 0.000 0.344 185 N C -0.112 175.135 175.510 -0.440 0.000 1.417 185 N CA -0.092 52.736 53.050 -0.370 0.000 0.646 185 N CB -0.161 38.227 38.487 -0.166 0.000 1.493 185 N HN 0.832 nan 8.380 nan 0.000 0.547 192 E N 1.752 121.999 120.200 0.078 0.000 2.253 192 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 192 E C 1.210 177.875 176.600 0.109 0.000 1.014 192 E CA 1.994 58.446 56.400 0.087 0.000 0.823 192 E CB 0.131 29.928 29.700 0.161 0.000 0.736 192 E HN 0.217 nan 8.360 nan 0.000 0.478 193 D N 0.625 121.066 120.400 0.068 0.000 2.103 193 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 193 D C 1.624 177.914 176.300 -0.017 0.000 0.997 193 D CA 1.879 55.849 54.000 -0.050 0.000 0.833 193 D CB -0.103 40.531 40.800 -0.276 0.000 0.961 193 D HN 0.372 nan 8.370 nan 0.000 0.447 194 E N -0.488 119.711 120.200 -0.002 0.000 2.106 194 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 194 E C 2.109 178.519 176.600 -0.316 0.000 0.984 194 E CA 0.228 56.650 56.400 0.037 0.000 0.806 194 E CB -0.121 29.801 29.700 0.370 0.000 0.750 194 E HN 0.189 nan 8.360 nan 0.000 0.458 195 L N 1.603 122.451 121.223 -0.625 0.000 1.951 195 L HA -0.249 4.091 4.340 -0.000 0.000 0.222 195 L C 2.061 178.650 176.870 -0.468 0.000 1.078 195 L CA 1.790 56.053 54.840 -0.962 0.000 0.778 195 L CB -0.536 41.215 42.059 -0.513 0.000 0.893 195 L HN 0.145 nan 8.230 nan 0.000 0.436 196 I N -0.424 120.022 120.570 -0.206 0.000 2.530 196 I HA -0.294 3.876 4.170 -0.000 0.000 0.257 196 I C 2.628 178.708 176.117 -0.062 0.000 1.179 196 I CA 1.414 62.659 61.300 -0.091 0.000 1.440 196 I CB -1.095 36.899 38.000 -0.009 0.000 1.087 196 I HN 0.399 nan 8.210 nan 0.000 0.440 197 I N 0.441 120.969 120.570 -0.070 0.000 2.500 197 I HA -0.173 3.997 4.170 -0.000 0.000 0.252 197 I C 2.639 178.747 176.117 -0.014 0.000 1.142 197 I CA 0.858 62.148 61.300 -0.016 0.000 1.451 197 I CB -0.182 37.825 38.000 0.012 0.000 1.093 197 I HN 0.109 nan 8.210 nan 0.000 0.430 198 A N 0.862 123.639 122.820 -0.071 0.000 1.854 198 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 198 A C 2.211 179.789 177.584 -0.009 0.000 1.192 198 A CA 1.120 53.157 52.037 -0.001 0.000 0.611 198 A CB -0.848 18.155 19.000 0.005 0.000 0.832 198 A HN 0.334 nan 8.150 nan 0.000 0.442 199 L N 0.132 121.320 121.223 -0.058 0.000 2.051 199 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 199 L C 2.610 179.481 176.870 0.002 0.000 1.076 199 L CA 2.465 57.291 54.840 -0.024 0.000 0.758 199 L CB -0.687 41.349 42.059 -0.039 0.000 0.890 199 L HN 0.365 nan 8.230 nan 0.000 0.433 200 A N -0.837 121.985 122.820 0.003 0.000 1.972 200 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 200 A C 2.084 179.683 177.584 0.024 0.000 1.169 200 A CA 1.827 53.876 52.037 0.019 0.000 0.635 200 A CB -0.706 18.311 19.000 0.029 0.000 0.810 200 A HN 0.660 nan 8.150 nan 0.000 0.446 201 N N -0.430 118.286 118.700 0.027 0.000 2.409 201 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 201 N C 1.262 176.790 175.510 0.030 0.000 1.032 201 N CA 0.700 53.770 53.050 0.033 0.000 0.898 201 N CB -0.043 38.470 38.487 0.042 0.000 0.971 201 N HN 0.354 nan 8.380 nan 0.000 0.441 202 K N 0.578 120.996 120.400 0.029 0.000 2.167 202 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 202 K C 1.615 178.228 176.600 0.022 0.000 1.052 202 K CA 0.353 56.656 56.287 0.028 0.000 0.956 202 K CB -0.078 32.440 32.500 0.030 0.000 0.735 202 K HN 0.084 nan 8.250 nan 0.000 0.451 203 L N -0.191 121.043 121.223 0.020 0.000 2.418 203 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 203 L C 1.236 178.113 176.870 0.012 0.000 1.125 203 L CA 1.227 56.075 54.840 0.015 0.000 0.835 203 L CB -0.470 41.597 42.059 0.013 0.000 0.953 203 L HN 0.470 nan 8.230 nan 0.000 0.454 204 G N -1.632 107.178 108.800 0.016 0.000 2.131 204 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.223 204 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.223 204 G C 0.624 175.533 174.900 0.015 0.000 0.990 204 G CA 0.545 45.654 45.100 0.015 0.000 0.671 204 G HN 0.346 nan 8.290 nan 0.000 0.521 205 T N -1.011 113.554 114.554 0.018 0.000 1.654 205 T HA 0.722 5.072 4.350 -0.000 0.000 0.183 205 T C -0.100 174.623 174.700 0.038 0.000 0.710 205 T CA 1.366 63.479 62.100 0.022 0.000 1.182 205 T CB 0.755 69.630 68.868 0.012 0.000 3.311 205 T HN 1.315 nan 8.240 nan 0.000 0.424 206 Q N 0.079 119.910 119.800 0.050 0.000 2.647 206 Q HA 0.388 4.728 4.340 -0.000 0.000 0.283 206 Q C -1.450 174.600 176.000 0.083 0.000 0.943 206 Q CA -0.803 55.039 55.803 0.066 0.000 0.813 206 Q CB 1.245 30.031 28.738 0.079 0.000 1.477 206 Q HN 0.654 nan 8.270 nan 0.000 0.393 207 M N 3.697 123.346 119.600 0.081 0.000 2.094 207 M HA 0.301 4.781 4.480 -0.000 0.000 0.348 207 M C -0.244 176.130 176.300 0.124 0.000 1.267 207 M CA -0.252 55.105 55.300 0.095 0.000 1.125 207 M CB 0.632 33.279 32.600 0.079 0.000 1.527 207 M HN 0.952 nan 8.290 nan 0.000 0.447 208 I N 3.710 124.380 120.570 0.166 0.000 2.830 208 I HA -0.064 4.106 4.170 -0.000 0.000 0.263 208 I C -0.077 176.178 176.117 0.230 0.000 1.230 208 I CA 1.005 62.418 61.300 0.189 0.000 1.480 208 I CB 0.017 38.152 38.000 0.226 0.000 1.095 208 I HN 0.875 nan 8.210 nan 0.000 0.455 209 H N -1.548 117.576 119.070 0.089 0.000 2.904 209 H HA 0.278 4.834 4.556 -0.000 0.000 0.290 209 H C -1.947 173.458 175.328 0.128 0.000 1.437 209 H CA -0.908 55.194 56.048 0.089 0.000 1.147 209 H CB 0.980 30.770 29.762 0.046 0.000 1.824 209 H HN -0.109 nan 8.280 nan 0.000 0.505 210 F N 2.960 122.421 119.950 -0.816 0.000 2.536 210 F HA 0.564 5.091 4.527 -0.000 0.000 0.322 210 F C -1.605 173.951 175.800 -0.406 0.000 1.144 210 F CA -0.582 57.165 58.000 -0.422 0.000 0.924 210 F CB 1.309 40.117 39.000 -0.320 0.000 1.181 210 F HN 0.320 nan 8.300 nan 0.000 0.438 211 V N 8.726 128.416 119.914 -0.373 0.000 2.304 211 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 211 V C -1.926 174.009 176.094 -0.266 0.000 1.036 211 V CA -1.701 60.498 62.300 -0.169 0.000 0.840 211 V CB 0.645 32.420 31.823 -0.079 0.000 1.036 211 V HN 0.585 nan 8.190 nan 0.000 0.466 212 P HA 0.042 nan 4.420 nan 0.000 0.268 212 P C -0.315 176.980 177.300 -0.008 0.000 1.208 212 P CA -0.381 62.779 63.100 0.101 0.000 0.777 212 P CB 1.005 32.794 31.700 0.149 0.000 0.875 213 R N 2.053 122.564 120.500 0.019 0.000 2.296 213 R HA 0.202 4.542 4.340 -0.000 0.000 0.323 213 R C -0.663 175.639 176.300 0.002 0.000 1.067 213 R CA 0.101 56.200 56.100 -0.002 0.000 0.946 213 R CB -0.063 30.241 30.300 0.007 0.000 0.991 213 R HN 0.440 nan 8.270 nan 0.000 0.448 214 D N 2.683 123.078 120.400 -0.008 0.000 2.970 214 D HA 0.133 4.773 4.640 -0.000 0.000 0.230 214 D C 0.212 176.499 176.300 -0.022 0.000 1.276 214 D CA -0.560 53.434 54.000 -0.010 0.000 0.910 214 D CB 1.276 42.069 40.800 -0.013 0.000 1.590 214 D HN 0.463 nan 8.370 nan 0.000 0.551 215 N N 1.836 120.521 118.700 -0.026 0.000 2.322 215 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 215 N C 1.767 177.227 175.510 -0.084 0.000 1.012 215 N CA 0.727 53.750 53.050 -0.044 0.000 0.880 215 N CB 0.268 38.736 38.487 -0.032 0.000 0.967 215 N HN 0.298 nan 8.380 nan 0.000 0.439 216 V N 0.698 120.566 119.914 -0.077 0.000 2.392 216 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 216 V C 2.446 178.426 176.094 -0.191 0.000 1.059 216 V CA 1.142 63.358 62.300 -0.140 0.000 1.051 216 V CB -0.486 31.304 31.823 -0.055 0.000 0.658 216 V HN 0.078 nan 8.190 nan 0.000 0.455 217 V N -0.264 119.599 119.914 -0.085 0.000 2.307 217 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 217 V C 2.374 178.394 176.094 -0.124 0.000 1.045 217 V CA 2.080 64.341 62.300 -0.065 0.000 1.024 217 V CB -0.720 31.115 31.823 0.021 0.000 0.651 217 V HN 0.580 nan 8.190 nan 0.000 0.449 218 Q N -0.680 119.056 119.800 -0.107 0.000 2.436 218 Q HA -0.075 4.265 4.340 -0.000 0.000 0.209 218 Q C 2.353 178.264 176.000 -0.148 0.000 0.965 218 Q CA 0.762 56.503 55.803 -0.103 0.000 0.910 218 Q CB -0.111 28.587 28.738 -0.067 0.000 0.980 218 Q HN 0.602 nan 8.270 nan 0.000 0.491 219 R N 0.372 120.727 120.500 -0.242 0.000 2.055 219 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 219 R C 2.308 178.323 176.300 -0.476 0.000 1.143 219 R CA 1.236 57.119 56.100 -0.362 0.000 0.945 219 R CB -0.383 29.594 30.300 -0.538 0.000 0.841 219 R HN 0.180 nan 8.270 nan 0.000 0.429 220 A N 1.417 123.839 122.820 -0.663 0.000 1.873 220 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 220 A C 2.095 179.584 177.584 -0.157 0.000 1.186 220 A CA 1.517 53.304 52.037 -0.416 0.000 0.616 220 A CB -0.548 18.253 19.000 -0.333 0.000 0.823 220 A HN 0.456 nan 8.150 nan 0.000 0.442 221 E N 0.035 120.139 120.200 -0.160 0.000 2.065 221 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 221 E C 1.801 178.362 176.600 -0.066 0.000 1.016 221 E CA 1.931 58.270 56.400 -0.101 0.000 0.818 221 E CB -0.308 29.334 29.700 -0.096 0.000 0.749 221 E HN 0.659 nan 8.360 nan 0.000 0.453 222 I N 0.009 120.541 120.570 -0.064 0.000 2.493 222 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 222 I C 1.719 177.831 176.117 -0.009 0.000 1.160 222 I CA 0.635 61.915 61.300 -0.033 0.000 1.445 222 I CB -0.057 37.925 38.000 -0.030 0.000 1.086 222 I HN -0.047 nan 8.210 nan 0.000 0.433 223 R N 1.056 121.558 120.500 0.003 0.000 2.449 223 R HA 0.175 4.515 4.340 -0.000 0.000 0.262 223 R C 0.098 176.422 176.300 0.040 0.000 1.006 223 R CA -0.103 56.030 56.100 0.056 0.000 1.104 223 R CB -0.469 29.931 30.300 0.167 0.000 1.206 223 R HN 0.127 nan 8.270 nan 0.000 0.538 224 R N 0.074 120.577 120.500 0.005 0.000 3.516 224 R HA -0.210 4.130 4.340 -0.000 0.000 0.271 224 R C -0.230 176.063 176.300 -0.012 0.000 1.098 224 R CA 1.391 57.487 56.100 -0.007 0.000 0.732 224 R CB -1.940 28.361 30.300 0.002 0.000 1.152 224 R HN 0.396 nan 8.270 nan 0.000 0.455 225 M N -3.608 115.978 119.600 -0.024 0.000 2.644 225 M HA 0.416 4.896 4.480 -0.000 0.000 0.273 225 M C 0.125 176.363 176.300 -0.103 0.000 1.253 225 M CA -0.893 54.375 55.300 -0.052 0.000 0.852 225 M CB 1.909 34.497 32.600 -0.020 0.000 1.708 225 M HN 0.031 nan 8.290 nan 0.000 0.471 226 T N -0.746 113.701 114.554 -0.179 0.000 2.726 226 T HA 0.342 4.692 4.350 -0.000 0.000 0.294 226 T C 0.977 175.563 174.700 -0.190 0.000 1.013 226 T CA -0.497 61.461 62.100 -0.237 0.000 0.996 226 T CB 0.825 69.496 68.868 -0.327 0.000 1.016 226 T HN 0.514 nan 8.240 nan 0.000 0.529 227 V N 0.693 120.494 119.914 -0.188 0.000 2.407 227 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 227 V C 2.562 178.634 176.094 -0.037 0.000 1.041 227 V CA 1.027 63.291 62.300 -0.061 0.000 1.040 227 V CB -0.901 30.945 31.823 0.038 0.000 0.671 227 V HN 0.784 nan 8.190 nan 0.000 0.455 228 I N 0.513 121.010 120.570 -0.121 0.000 2.502 228 I HA -0.238 3.932 4.170 -0.000 0.000 0.258 228 I C 2.347 178.349 176.117 -0.191 0.000 1.172 228 I CA 1.740 62.976 61.300 -0.107 0.000 1.430 228 I CB -0.472 37.452 38.000 -0.126 0.000 1.086 228 I HN 0.452 nan 8.210 nan 0.000 0.440 229 E N -0.537 119.452 120.200 -0.352 0.000 2.162 229 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 229 E C 2.229 178.784 176.600 -0.074 0.000 0.953 229 E CA 0.136 56.313 56.400 -0.371 0.000 0.849 229 E CB -0.231 29.058 29.700 -0.685 0.000 0.810 229 E HN 0.467 nan 8.360 nan 0.000 0.470 230 Y N 2.278 122.489 120.300 -0.148 0.000 2.384 230 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 230 Y C -0.404 175.471 175.900 -0.041 0.000 1.152 230 Y CA 1.833 59.887 58.100 -0.077 0.000 1.258 230 Y CB 0.331 38.749 38.460 -0.070 0.000 0.979 230 Y HN 0.103 nan 8.280 nan 0.000 0.549 231 D N -3.194 117.266 120.400 0.100 0.000 2.732 231 D HA 0.053 4.693 4.640 -0.000 0.000 0.203 231 D C -2.500 173.839 176.300 0.066 0.000 1.342 231 D CA -1.141 52.895 54.000 0.061 0.000 1.190 231 D CB -0.197 40.692 40.800 0.149 0.000 1.406 231 D HN -0.017 nan 8.370 nan 0.000 0.597 232 P HA -0.186 nan 4.420 nan 0.000 0.219 232 P C 1.278 178.607 177.300 0.049 0.000 1.144 232 P CA 1.520 64.651 63.100 0.052 0.000 0.806 232 P CB 0.140 31.874 31.700 0.057 0.000 0.771 233 K N -1.438 118.988 120.400 0.043 0.000 2.555 233 K HA 0.203 4.522 4.320 -0.000 0.000 0.193 233 K C 0.761 177.387 176.600 0.044 0.000 1.032 233 K CA 0.067 56.376 56.287 0.037 0.000 1.004 233 K CB -0.197 32.319 32.500 0.027 0.000 0.804 233 K HN -0.057 nan 8.250 nan 0.000 0.496 234 A N 1.730 124.586 122.820 0.060 0.000 2.313 234 A HA 0.154 4.474 4.320 -0.000 0.000 0.261 234 A C 0.983 178.591 177.584 0.040 0.000 1.090 234 A CA -0.418 51.655 52.037 0.060 0.000 0.807 234 A CB 0.833 19.883 19.000 0.084 0.000 1.055 234 A HN 0.229 nan 8.150 nan 0.000 0.492 235 K N -0.071 120.345 120.400 0.027 0.000 2.031 235 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 235 K C 1.925 178.519 176.600 -0.010 0.000 1.049 235 K CA 2.057 58.349 56.287 0.010 0.000 0.939 235 K CB -0.303 32.201 32.500 0.006 0.000 0.717 235 K HN 0.694 nan 8.250 nan 0.000 0.438 236 Q N 0.095 119.886 119.800 -0.016 0.000 2.234 236 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 236 Q C 1.706 177.659 176.000 -0.078 0.000 0.980 236 Q CA 1.842 57.597 55.803 -0.080 0.000 0.869 236 Q CB -0.496 28.226 28.738 -0.026 0.000 0.912 236 Q HN 0.416 nan 8.270 nan 0.000 0.436 237 A N 0.015 122.865 122.820 0.050 0.000 1.972 237 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 237 A C 1.556 179.172 177.584 0.054 0.000 1.169 237 A CA 1.801 53.909 52.037 0.117 0.000 0.635 237 A CB -0.535 18.520 19.000 0.091 0.000 0.810 237 A HN 0.501 nan 8.150 nan 0.000 0.446 238 D N -0.520 119.883 120.400 0.005 0.000 2.269 238 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 238 D C 1.870 178.145 176.300 -0.041 0.000 0.963 238 D CA 0.763 54.760 54.000 -0.005 0.000 0.864 238 D CB 0.048 40.850 40.800 0.003 0.000 0.936 238 D HN 0.383 nan 8.370 nan 0.000 0.505 239 E N -0.013 120.120 120.200 -0.111 0.000 2.028 239 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 239 E C 1.827 178.250 176.600 -0.295 0.000 0.984 239 E CA 0.857 57.164 56.400 -0.155 0.000 0.800 239 E CB -0.426 29.125 29.700 -0.248 0.000 0.758 239 E HN 0.435 nan 8.360 nan 0.000 0.448 240 Y N 1.275 121.508 120.300 -0.112 0.000 2.333 240 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 240 Y C 2.447 178.233 175.900 -0.190 0.000 1.144 240 Y CA 0.966 58.960 58.100 -0.177 0.000 1.228 240 Y CB -0.388 37.994 38.460 -0.131 0.000 0.985 240 Y HN 0.009 nan 8.280 nan 0.000 0.542 241 R N -0.385 120.114 120.500 -0.001 0.000 2.075 241 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 241 R C 2.545 178.796 176.300 -0.083 0.000 1.126 241 R CA 1.063 57.146 56.100 -0.028 0.000 0.963 241 R CB -0.578 29.720 30.300 -0.004 0.000 0.858 241 R HN 0.294 nan 8.270 nan 0.000 0.435 242 A N 1.399 124.143 122.820 -0.127 0.000 1.898 242 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 242 A C 2.136 179.558 177.584 -0.270 0.000 1.181 242 A CA 0.952 52.904 52.037 -0.142 0.000 0.620 242 A CB -0.519 18.440 19.000 -0.068 0.000 0.819 242 A HN 0.290 nan 8.150 nan 0.000 0.442 243 L N -0.647 120.276 121.223 -0.500 0.000 1.994 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 243 L C 2.929 179.665 176.870 -0.225 0.000 1.071 243 L CA 1.502 56.072 54.840 -0.451 0.000 0.745 243 L CB -0.469 41.352 42.059 -0.398 0.000 0.892 243 L HN 0.412 nan 8.230 nan 0.000 0.431 244 A N 0.148 122.858 122.820 -0.183 0.000 1.892 244 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 244 A C 2.271 179.775 177.584 -0.133 0.000 1.188 244 A CA 2.169 54.104 52.037 -0.171 0.000 0.631 244 A CB -0.648 18.270 19.000 -0.136 0.000 0.822 244 A HN 0.500 nan 8.150 nan 0.000 0.447 245 R N -0.525 119.923 120.500 -0.087 0.000 2.066 245 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 245 R C 2.300 178.587 176.300 -0.022 0.000 1.131 245 R CA 1.587 57.664 56.100 -0.038 0.000 0.955 245 R CB -0.337 29.953 30.300 -0.017 0.000 0.851 245 R HN 0.516 nan 8.270 nan 0.000 0.432 246 K N 0.334 120.716 120.400 -0.029 0.000 2.074 246 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 246 K C 2.075 178.680 176.600 0.008 0.000 1.048 246 K CA 1.704 57.998 56.287 0.010 0.000 0.926 246 K CB -0.234 32.283 32.500 0.028 0.000 0.713 246 K HN 0.005 nan 8.250 nan 0.000 0.444 247 V N 0.814 120.686 119.914 -0.070 0.000 2.295 247 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 247 V C 2.265 178.360 176.094 0.003 0.000 1.049 247 V CA 1.563 63.789 62.300 -0.123 0.000 1.024 247 V CB -0.430 31.219 31.823 -0.290 0.000 0.648 247 V HN 0.093 nan 8.190 nan 0.000 0.447 248 V N 0.437 120.349 119.914 -0.002 0.000 2.255 248 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 248 V C 2.203 178.382 176.094 0.142 0.000 1.051 248 V CA 2.350 64.719 62.300 0.115 0.000 1.018 248 V CB -0.715 31.158 31.823 0.083 0.000 0.641 248 V HN 0.583 nan 8.190 nan 0.000 0.445 249 D N -0.310 120.145 120.400 0.092 0.000 2.277 249 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 249 D C 1.055 177.415 176.300 0.099 0.000 0.962 249 D CA 0.214 54.267 54.000 0.088 0.000 0.865 249 D CB -0.456 40.383 40.800 0.065 0.000 0.939 249 D HN 0.485 nan 8.370 nan 0.000 0.510 250 N N 1.609 120.378 118.700 0.116 0.000 2.219 250 N HA -0.147 4.593 4.740 -0.000 0.000 0.263 250 N C 0.322 175.915 175.510 0.139 0.000 1.269 250 N CA 0.726 53.861 53.050 0.142 0.000 0.831 250 N CB 0.423 39.036 38.487 0.210 0.000 1.059 250 N HN -0.059 nan 8.380 nan 0.000 0.475 251 K N 2.749 123.215 120.400 0.110 0.000 2.520 251 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 251 K C -0.579 176.064 176.600 0.072 0.000 1.122 251 K CA -0.468 55.870 56.287 0.086 0.000 1.045 251 K CB 0.537 33.075 32.500 0.064 0.000 0.932 251 K HN 0.395 nan 8.250 nan 0.000 0.571 252 L N 3.507 124.781 121.223 0.084 0.000 2.356 252 L HA 0.268 4.608 4.340 -0.000 0.000 0.282 252 L C -1.307 175.587 176.870 0.039 0.000 1.132 252 L CA -0.008 54.868 54.840 0.061 0.000 0.923 252 L CB 0.008 42.108 42.059 0.069 0.000 1.278 252 L HN 0.041 nan 8.230 nan 0.000 0.436 253 L N 7.048 128.283 121.223 0.020 0.000 2.342 253 L HA 0.541 4.881 4.340 -0.000 0.000 0.276 253 L C 0.188 177.052 176.870 -0.011 0.000 0.997 253 L CA -0.479 54.354 54.840 -0.011 0.000 0.838 253 L CB 1.313 43.368 42.059 -0.006 0.000 1.224 253 L HN 0.332 nan 8.230 nan 0.000 0.416 254 V N 0.589 120.489 119.914 -0.022 0.000 3.158 254 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 254 V C -0.167 175.915 176.094 -0.021 0.000 1.181 254 V CA -0.971 61.321 62.300 -0.014 0.000 1.054 254 V CB 2.831 34.651 31.823 -0.005 0.000 1.085 254 V HN 0.427 nan 8.190 nan 0.000 0.446 255 I N 3.688 124.250 120.570 -0.013 0.000 2.307 255 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 255 I C -2.040 174.070 176.117 -0.011 0.000 1.021 255 I CA -1.768 59.524 61.300 -0.013 0.000 1.224 255 I CB 1.687 39.681 38.000 -0.010 0.000 1.376 255 I HN 0.618 nan 8.210 nan 0.000 0.470 256 P HA 0.043 nan 4.420 nan 0.000 0.269 256 P C -1.108 176.189 177.300 -0.004 0.000 1.217 256 P CA -0.235 62.859 63.100 -0.009 0.000 0.783 256 P CB 0.596 32.287 31.700 -0.015 0.000 0.898 257 N N 1.495 120.197 118.700 0.002 0.000 2.696 257 N HA 0.325 5.065 4.740 -0.000 0.000 0.246 257 N C -2.564 172.953 175.510 0.012 0.000 1.057 257 N CA -1.401 51.653 53.050 0.006 0.000 0.867 257 N CB 0.213 38.704 38.487 0.008 0.000 1.141 257 N HN 0.259 nan 8.380 nan 0.000 0.517 258 P HA -0.001 nan 4.420 nan 0.000 0.269 258 P C -0.126 177.192 177.300 0.031 0.000 1.205 258 P CA 0.042 63.158 63.100 0.026 0.000 0.780 258 P CB 0.649 32.366 31.700 0.029 0.000 0.858 259 I N -2.644 117.951 120.570 0.042 0.000 3.100 259 I HA 0.632 4.802 4.170 -0.000 0.000 0.312 259 I C 0.173 176.310 176.117 0.034 0.000 1.063 259 I CA -0.848 60.471 61.300 0.032 0.000 1.031 259 I CB 1.863 39.880 38.000 0.028 0.000 1.243 259 I HN 0.162 nan 8.210 nan 0.000 0.483 260 T N 0.840 115.401 114.554 0.012 0.000 2.874 260 T HA 0.209 4.559 4.350 -0.000 0.000 0.281 260 T C 0.704 175.376 174.700 -0.047 0.000 0.994 260 T CA -0.467 61.630 62.100 -0.006 0.000 1.015 260 T CB 1.177 70.039 68.868 -0.010 0.000 1.028 260 T HN 0.726 nan 8.240 nan 0.000 0.523 261 M N 2.213 121.750 119.600 -0.104 0.000 2.080 261 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 261 M C 1.397 177.625 176.300 -0.120 0.000 1.068 261 M CA 2.244 57.423 55.300 -0.202 0.000 1.109 261 M CB -0.967 31.482 32.600 -0.251 0.000 1.342 261 M HN 0.770 nan 8.290 nan 0.000 0.405 262 D N 0.028 120.384 120.400 -0.074 0.000 2.088 262 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 262 D C 1.858 178.142 176.300 -0.027 0.000 0.992 262 D CA 2.075 56.048 54.000 -0.045 0.000 0.831 262 D CB -0.452 40.331 40.800 -0.029 0.000 0.973 262 D HN 0.551 nan 8.370 nan 0.000 0.447 263 E N -0.235 119.955 120.200 -0.016 0.000 2.147 263 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 263 E C 1.998 178.601 176.600 0.006 0.000 1.005 263 E CA 0.472 56.873 56.400 0.002 0.000 0.810 263 E CB -0.154 29.551 29.700 0.008 0.000 0.736 263 E HN 0.148 nan 8.360 nan 0.000 0.460 264 L N 1.516 122.731 121.223 -0.013 0.000 2.017 264 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 264 L C 1.903 178.771 176.870 -0.003 0.000 1.073 264 L CA 1.858 56.691 54.840 -0.012 0.000 0.745 264 L CB -0.249 41.783 42.059 -0.045 0.000 0.894 264 L HN 0.024 nan 8.230 nan 0.000 0.432 265 E N -0.666 119.522 120.200 -0.019 0.000 2.209 265 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 265 E C 1.932 178.545 176.600 0.022 0.000 0.993 265 E CA 1.337 57.733 56.400 -0.006 0.000 0.819 265 E CB -0.060 29.627 29.700 -0.022 0.000 0.745 265 E HN 0.646 nan 8.360 nan 0.000 0.477 266 E N 0.307 120.523 120.200 0.027 0.000 2.216 266 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 266 E C 2.065 178.721 176.600 0.094 0.000 0.988 266 E CA 0.339 56.766 56.400 0.046 0.000 0.834 266 E CB 0.111 29.831 29.700 0.034 0.000 0.772 266 E HN 0.255 nan 8.360 nan 0.000 0.479 267 L N 0.645 121.929 121.223 0.102 0.000 2.109 267 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 267 L C 2.315 179.323 176.870 0.231 0.000 1.086 267 L CA 0.699 55.642 54.840 0.172 0.000 0.760 267 L CB -0.138 41.965 42.059 0.073 0.000 0.910 267 L HN 0.175 nan 8.230 nan 0.000 0.437 268 L N -1.026 120.272 121.223 0.124 0.000 2.005 268 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 268 L C 2.643 179.613 176.870 0.167 0.000 1.072 268 L CA 1.406 56.317 54.840 0.118 0.000 0.744 268 L CB -0.394 41.698 42.059 0.055 0.000 0.895 268 L HN 0.282 nan 8.230 nan 0.000 0.433 269 M N -0.675 118.995 119.600 0.116 0.000 2.117 269 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 269 M C 2.120 178.469 176.300 0.082 0.000 1.065 269 M CA 1.593 56.942 55.300 0.081 0.000 1.114 269 M CB -0.567 32.059 32.600 0.043 0.000 1.361 269 M HN 0.223 nan 8.290 nan 0.000 0.408 270 E N 0.044 120.310 120.200 0.110 0.000 2.393 270 E HA -0.133 4.217 4.350 -0.000 0.000 0.201 270 E C -0.370 176.051 176.600 -0.298 0.000 1.025 270 E CA 0.670 57.042 56.400 -0.047 0.000 0.856 270 E CB 0.253 29.966 29.700 0.022 0.000 0.771 270 E HN 0.247 nan 8.360 nan 0.000 0.526 271 F N 0.000 119.953 119.950 0.005 0.000 2.286 271 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 271 F CA 0.000 58.003 58.000 0.006 0.000 1.383 271 F CB 0.000 39.007 39.000 0.011 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574