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 3kmn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASSLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.098 177.300 -0.337 0.000 1.155 1 P CA 0.000 62.668 63.100 -0.720 0.000 0.800 1 P CB 0.000 31.302 31.700 -0.664 0.000 0.726 2 P HA 0.367 nan 4.420 nan 0.000 0.274 2 P C -1.121 175.985 177.300 -0.323 0.000 1.237 2 P CA -0.076 62.852 63.100 -0.288 0.000 0.793 2 P CB 0.266 31.885 31.700 -0.134 0.000 0.977 3 Y N -0.487 119.772 120.300 -0.068 0.000 2.360 3 Y HA 0.527 5.076 4.550 -0.001 0.000 0.337 3 Y C 0.585 176.387 175.900 -0.163 0.000 1.039 3 Y CA -0.271 57.699 58.100 -0.217 0.000 1.109 3 Y CB 1.387 39.839 38.460 -0.013 0.000 1.201 3 Y HN 0.161 nan 8.280 nan 0.000 0.458 4 T N 2.780 117.195 114.554 -0.230 0.000 2.928 4 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 4 T C -1.052 173.574 174.700 -0.123 0.000 1.000 4 T CA -0.675 61.379 62.100 -0.077 0.000 0.989 4 T CB 1.237 70.054 68.868 -0.086 0.000 1.005 4 T HN 0.263 nan 8.240 nan 0.000 0.442 5 V N 3.737 123.735 119.914 0.140 0.000 2.370 5 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 5 V C -0.166 176.005 176.094 0.127 0.000 1.029 5 V CA -0.647 61.764 62.300 0.185 0.000 0.870 5 V CB 1.564 33.531 31.823 0.240 0.000 0.984 5 V HN 0.730 nan 8.190 nan 0.000 0.451 6 V N 6.438 126.395 119.914 0.072 0.000 2.334 6 V HA 0.578 4.698 4.120 -0.000 0.000 0.281 6 V C -0.794 175.326 176.094 0.043 0.000 1.016 6 V CA -0.459 61.866 62.300 0.042 0.000 0.832 6 V CB 0.980 32.808 31.823 0.009 0.000 0.999 6 V HN 0.776 nan 8.190 nan 0.000 0.439 7 Y N 4.337 124.514 120.300 -0.205 0.000 2.713 7 Y HA 0.627 5.176 4.550 -0.001 0.000 0.335 7 Y C -0.655 175.006 175.900 -0.398 0.000 1.222 7 Y CA -2.086 55.778 58.100 -0.395 0.000 1.061 7 Y CB 1.433 39.790 38.460 -0.171 0.000 1.314 7 Y HN 0.491 nan 8.280 nan 0.000 0.453 8 F N 3.803 123.371 119.950 -0.637 0.000 2.539 8 F HA 0.274 4.800 4.527 -0.002 0.000 0.340 8 F C -1.625 173.993 175.800 -0.303 0.000 1.185 8 F CA -1.785 55.902 58.000 -0.521 0.000 1.333 8 F CB -0.200 38.381 39.000 -0.699 0.000 1.152 8 F HN 0.192 nan 8.300 nan 0.000 0.602 9 P HA 0.132 nan 4.420 nan 0.000 0.226 9 P C -0.852 176.461 177.300 0.022 0.000 1.783 9 P CA 0.282 63.405 63.100 0.038 0.000 0.980 9 P CB -0.207 31.511 31.700 0.030 0.000 1.967 10 V N -1.403 118.538 119.914 0.045 0.000 3.159 10 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 10 V C 1.281 177.480 176.094 0.176 0.000 1.190 10 V CA -1.193 61.140 62.300 0.055 0.000 1.037 10 V CB 2.401 34.227 31.823 0.006 0.000 1.060 10 V HN -0.057 nan 8.190 nan 0.000 0.437 11 R N 1.429 121.993 120.500 0.107 0.000 2.056 11 R HA 0.280 4.620 4.340 -0.000 0.000 0.227 11 R C 1.733 178.177 176.300 0.240 0.000 1.149 11 R CA 1.346 57.519 56.100 0.121 0.000 0.937 11 R CB -0.881 29.397 30.300 -0.036 0.000 0.835 11 R HN 1.435 nan 8.270 nan 0.000 0.430 12 G N 1.246 110.175 108.800 0.214 0.000 2.660 12 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.338 12 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.338 12 G C 0.563 175.566 174.900 0.173 0.000 1.336 12 G CA 0.989 46.250 45.100 0.269 0.000 0.990 12 G HN 0.414 nan 8.290 nan 0.000 0.537 13 R N -0.827 119.768 120.500 0.158 0.000 2.313 13 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 13 R C 2.018 178.166 176.300 -0.254 0.000 0.958 13 R CA 0.785 56.855 56.100 -0.051 0.000 1.047 13 R CB -0.293 29.994 30.300 -0.022 0.000 0.955 13 R HN 0.398 nan 8.270 nan 0.000 0.481 14 C N -0.716 118.378 119.300 -0.344 0.000 2.926 14 C HA 0.288 4.747 4.460 -0.000 0.000 0.272 14 C C 2.499 177.418 174.990 -0.118 0.000 1.249 14 C CA -0.160 58.655 59.018 -0.338 0.000 1.691 14 C CB -0.054 27.421 27.740 -0.443 0.000 1.983 14 C HN 0.537 nan 8.230 nan 0.000 0.615 15 A N 1.475 124.302 122.820 0.011 0.000 1.892 15 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 15 A C 2.368 180.001 177.584 0.082 0.000 1.188 15 A CA 2.339 54.462 52.037 0.143 0.000 0.631 15 A CB -0.925 18.182 19.000 0.178 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.447 16 A N 0.102 122.922 122.820 -0.002 0.000 1.877 16 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 16 A C 2.152 179.626 177.584 -0.184 0.000 1.186 16 A CA 1.814 53.837 52.037 -0.023 0.000 0.620 16 A CB -0.847 18.152 19.000 -0.002 0.000 0.822 16 A HN 1.118 nan 8.150 nan 0.000 0.443 17 L N -1.733 119.320 121.223 -0.283 0.000 2.141 17 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 17 L C 2.142 178.618 176.870 -0.656 0.000 1.094 17 L CA 1.974 56.526 54.840 -0.480 0.000 0.763 17 L CB -0.703 41.029 42.059 -0.545 0.000 0.908 17 L HN 0.183 nan 8.230 nan 0.000 0.437 18 R N -0.280 119.887 120.500 -0.555 0.000 2.075 18 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 18 R C 2.317 178.075 176.300 -0.904 0.000 1.126 18 R CA 1.969 57.602 56.100 -0.778 0.000 0.963 18 R CB -0.488 29.741 30.300 -0.120 0.000 0.858 18 R HN 0.405 nan 8.270 nan 0.000 0.435 19 M N 0.488 119.766 119.600 -0.537 0.000 2.108 19 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 19 M C 2.393 178.271 176.300 -0.703 0.000 1.066 19 M CA 1.582 56.605 55.300 -0.462 0.000 1.107 19 M CB -0.417 32.172 32.600 -0.017 0.000 1.356 19 M HN 0.245 nan 8.290 nan 0.000 0.406 20 L N 0.695 121.314 121.223 -1.007 0.000 1.989 20 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 20 L C 2.305 178.664 176.870 -0.851 0.000 1.071 20 L CA 1.568 55.521 54.840 -1.479 0.000 0.749 20 L CB -0.271 41.129 42.059 -1.099 0.000 0.890 20 L HN 0.265 nan 8.230 nan 0.000 0.431 21 L N -0.326 120.426 121.223 -0.785 0.000 2.012 21 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 21 L C 2.859 179.555 176.870 -0.290 0.000 1.073 21 L CA 1.338 55.818 54.840 -0.600 0.000 0.748 21 L CB -0.876 40.619 42.059 -0.940 0.000 0.891 21 L HN 0.394 nan 8.230 nan 0.000 0.431 22 A N -0.224 122.400 122.820 -0.327 0.000 1.908 22 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 22 A C 1.989 179.522 177.584 -0.085 0.000 1.181 22 A CA 2.270 54.251 52.037 -0.094 0.000 0.627 22 A CB -0.706 18.087 19.000 -0.346 0.000 0.818 22 A HN 0.445 nan 8.150 nan 0.000 0.445 23 D N -1.089 119.211 120.400 -0.168 0.000 2.219 23 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 23 D C 1.667 177.956 176.300 -0.019 0.000 0.970 23 D CA 0.866 54.846 54.000 -0.034 0.000 0.851 23 D CB -0.015 40.833 40.800 0.081 0.000 0.943 23 D HN 0.309 nan 8.370 nan 0.000 0.488 24 Q N -0.548 119.199 119.800 -0.088 0.000 2.322 24 Q HA 0.218 4.558 4.340 -0.000 0.000 0.203 24 Q C 1.167 177.167 176.000 -0.001 0.000 0.923 24 Q CA 0.589 56.364 55.803 -0.046 0.000 0.949 24 Q CB 0.511 29.191 28.738 -0.097 0.000 1.039 24 Q HN 0.371 nan 8.270 nan 0.000 0.496 25 G N 1.300 110.110 108.800 0.018 0.000 2.160 25 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 25 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 25 G C 0.012 174.965 174.900 0.088 0.000 1.008 25 G CA 0.054 45.185 45.100 0.052 0.000 0.724 25 G HN 0.206 nan 8.290 nan 0.000 0.514 26 Q N 0.364 120.237 119.800 0.122 0.000 2.230 26 Q HA 0.613 4.953 4.340 -0.000 0.000 0.248 26 Q C 0.640 176.838 176.000 0.330 0.000 0.915 26 Q CA 0.252 56.189 55.803 0.223 0.000 0.900 26 Q CB 1.757 30.630 28.738 0.225 0.000 1.229 26 Q HN 0.753 nan 8.270 nan 0.000 0.439 27 S N 0.864 116.747 115.700 0.304 0.000 2.654 27 S HA 0.802 5.272 4.470 -0.000 0.000 0.283 27 S C -0.796 174.085 174.600 0.468 0.000 1.180 27 S CA -0.640 57.705 58.200 0.240 0.000 1.021 27 S CB 1.002 64.244 63.200 0.069 0.000 1.018 27 S HN 0.656 nan 8.310 nan 0.000 0.532 28 W N 0.331 121.688 121.300 0.095 0.000 3.146 28 W HA 0.648 5.308 4.660 -0.001 0.000 0.319 28 W C -1.513 175.044 176.519 0.064 0.000 1.258 28 W CA -0.982 56.428 57.345 0.110 0.000 1.189 28 W CB 0.862 30.400 29.460 0.131 0.000 1.412 28 W HN 0.821 nan 8.180 nan 0.000 0.567 29 K N 1.718 122.219 120.400 0.168 0.000 2.130 29 K HA 0.294 4.614 4.320 -0.000 0.000 0.268 29 K C -0.545 176.166 176.600 0.186 0.000 0.983 29 K CA -0.360 55.957 56.287 0.051 0.000 0.893 29 K CB 1.168 33.694 32.500 0.043 0.000 1.066 29 K HN 0.486 nan 8.250 nan 0.000 0.450 30 E N 3.280 123.542 120.200 0.103 0.000 2.134 30 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 30 E C -1.016 175.645 176.600 0.102 0.000 0.959 30 E CA -0.318 56.187 56.400 0.175 0.000 0.783 30 E CB 1.671 31.471 29.700 0.167 0.000 1.095 30 E HN 0.549 nan 8.360 nan 0.000 0.399 31 E N 1.847 122.108 120.200 0.101 0.000 2.129 31 E HA 0.311 4.661 4.350 -0.000 0.000 0.268 31 E C -0.688 175.948 176.600 0.060 0.000 0.900 31 E CA -0.628 55.810 56.400 0.063 0.000 0.755 31 E CB 2.127 31.854 29.700 0.045 0.000 1.117 31 E HN 0.119 nan 8.360 nan 0.000 0.410 32 V N 3.740 123.686 119.914 0.052 0.000 2.465 32 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 32 V C 0.001 176.116 176.094 0.035 0.000 1.045 32 V CA -0.612 61.714 62.300 0.043 0.000 0.938 32 V CB 1.509 33.363 31.823 0.051 0.000 0.986 32 V HN 0.407 nan 8.190 nan 0.000 0.467 33 V N 4.752 124.666 119.914 0.001 0.000 2.357 33 V HA 0.366 4.485 4.120 -0.000 0.000 0.284 33 V C 0.575 176.758 176.094 0.148 0.000 1.018 33 V CA -0.527 61.804 62.300 0.051 0.000 0.841 33 V CB 1.719 33.524 31.823 -0.031 0.000 0.991 33 V HN 1.043 nan 8.190 nan 0.000 0.437 34 T N 1.512 116.164 114.554 0.163 0.000 2.828 34 T HA 0.283 4.632 4.350 -0.000 0.000 0.290 34 T C 1.468 176.309 174.700 0.235 0.000 1.019 34 T CA 0.039 62.236 62.100 0.162 0.000 1.031 34 T CB 1.508 70.439 68.868 0.105 0.000 1.001 34 T HN 0.559 nan 8.240 nan 0.000 0.531 35 V N -0.816 119.186 119.914 0.146 0.000 2.407 35 V HA -0.092 4.027 4.120 -0.000 0.000 0.248 35 V C 2.466 178.670 176.094 0.183 0.000 1.055 35 V CA 1.833 64.215 62.300 0.138 0.000 1.049 35 V CB -1.311 30.511 31.823 -0.001 0.000 0.662 35 V HN 1.001 nan 8.190 nan 0.000 0.455 36 E N 0.807 121.082 120.200 0.124 0.000 2.077 36 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 36 E C 2.266 178.941 176.600 0.124 0.000 0.989 36 E CA 1.979 58.438 56.400 0.100 0.000 0.800 36 E CB -0.180 29.558 29.700 0.064 0.000 0.746 36 E HN 0.708 nan 8.360 nan 0.000 0.452 37 T N 0.666 115.316 114.554 0.159 0.000 2.821 37 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 37 T C 1.239 176.083 174.700 0.239 0.000 1.046 37 T CA 1.032 63.233 62.100 0.169 0.000 1.139 37 T CB -0.394 68.576 68.868 0.171 0.000 0.871 37 T HN 0.439 nan 8.240 nan 0.000 0.454 38 W N 1.767 123.134 121.300 0.112 0.000 2.388 38 W HA -0.091 4.572 4.660 0.006 0.000 0.294 38 W C 1.787 178.363 176.519 0.094 0.000 1.212 38 W CA 0.814 58.248 57.345 0.148 0.000 1.271 38 W CB -0.099 29.535 29.460 0.289 0.000 1.126 38 W HN 0.339 nan 8.180 nan 0.000 0.535 39 Q N 0.023 119.889 119.800 0.110 0.000 2.369 39 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 39 Q C 2.081 178.045 176.000 -0.060 0.000 0.963 39 Q CA 0.939 56.728 55.803 -0.023 0.000 0.894 39 Q CB -0.245 28.517 28.738 0.040 0.000 0.965 39 Q HN 0.273 nan 8.270 nan 0.000 0.475 40 E N -0.082 120.102 120.200 -0.026 0.000 2.106 40 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 40 E C 1.226 177.776 176.600 -0.083 0.000 0.984 40 E CA 1.426 57.806 56.400 -0.033 0.000 0.806 40 E CB 0.131 29.834 29.700 0.005 0.000 0.750 40 E HN 0.454 nan 8.360 nan 0.000 0.458 41 G N -0.414 108.292 108.800 -0.156 0.000 2.238 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 41 G C 1.354 176.147 174.900 -0.178 0.000 0.996 41 G CA 0.663 45.632 45.100 -0.219 0.000 0.632 41 G HN 0.312 nan 8.290 nan 0.000 0.503 42 S N -0.009 115.634 115.700 -0.095 0.000 2.368 42 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 42 S C 2.137 176.721 174.600 -0.028 0.000 1.029 42 S CA 1.200 59.371 58.200 -0.048 0.000 0.988 42 S CB -0.159 63.035 63.200 -0.009 0.000 0.838 42 S HN 0.409 nan 8.310 nan 0.000 0.462 43 L N 1.365 122.590 121.223 0.003 0.000 2.072 43 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 43 L C 2.494 179.401 176.870 0.061 0.000 1.079 43 L CA 1.319 56.226 54.840 0.111 0.000 0.752 43 L CB -0.397 41.828 42.059 0.276 0.000 0.906 43 L HN 0.303 nan 8.230 nan 0.000 0.436 44 K N 0.119 120.348 120.400 -0.285 0.000 2.020 44 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 44 K C 1.979 178.477 176.600 -0.169 0.000 1.050 44 K CA 1.772 57.758 56.287 -0.502 0.000 0.929 44 K CB -0.154 31.723 32.500 -1.040 0.000 0.714 44 K HN 0.346 nan 8.250 nan 0.000 0.443 45 A N 0.711 123.436 122.820 -0.157 0.000 1.940 45 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 45 A C 2.084 179.635 177.584 -0.055 0.000 1.176 45 A CA 2.279 54.260 52.037 -0.092 0.000 0.631 45 A CB -0.708 18.243 19.000 -0.082 0.000 0.814 45 A HN 0.598 nan 8.150 nan 0.000 0.446 46 S N 0.097 115.784 115.700 -0.022 0.000 2.527 46 S HA 0.055 4.525 4.470 -0.000 0.000 0.222 46 S C 1.063 175.665 174.600 0.004 0.000 0.985 46 S CA 0.543 58.747 58.200 0.006 0.000 0.921 46 S CB -0.823 62.404 63.200 0.045 0.000 0.772 46 S HN 0.797 nan 8.310 nan 0.000 0.529 47 S N 1.359 117.054 115.700 -0.008 0.000 2.580 47 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 47 S C 0.906 175.211 174.600 -0.492 0.000 1.329 47 S CA -0.700 57.382 58.200 -0.197 0.000 1.036 47 S CB 0.958 64.186 63.200 0.047 0.000 0.919 47 S HN 0.250 nan 8.310 nan 0.000 0.515 48 L N 1.608 122.154 121.223 -1.128 0.000 2.012 48 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 48 L C 1.060 177.537 176.870 -0.656 0.000 1.073 48 L CA 1.925 56.230 54.840 -0.891 0.000 0.748 48 L CB -0.816 40.564 42.059 -1.131 0.000 0.891 48 L HN 0.865 nan 8.230 nan 0.000 0.431 49 Y N -0.729 119.400 120.300 -0.286 0.000 2.612 49 Y HA 0.507 5.055 4.550 -0.004 0.000 0.250 49 Y C 1.523 177.420 175.900 -0.004 0.000 1.175 49 Y CA -0.255 57.790 58.100 -0.092 0.000 1.205 49 Y CB 0.083 38.524 38.460 -0.033 0.000 1.201 49 Y HN 0.202 nan 8.280 nan 0.000 0.532 50 G N 0.595 109.463 108.800 0.113 0.000 2.147 50 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 50 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 50 G C -0.099 175.068 174.900 0.445 0.000 1.005 50 G CA -0.002 45.217 45.100 0.199 0.000 0.713 50 G HN 0.398 nan 8.290 nan 0.000 0.515 51 Q N -1.187 118.878 119.800 0.442 0.000 2.421 51 Q HA 0.763 5.103 4.340 -0.000 0.000 0.280 51 Q C 0.022 176.230 176.000 0.347 0.000 1.085 51 Q CA -0.924 55.145 55.803 0.444 0.000 0.807 51 Q CB 2.108 31.040 28.738 0.322 0.000 1.405 51 Q HN 0.264 nan 8.270 nan 0.000 0.419 52 L N 1.924 123.204 121.223 0.096 0.000 2.358 52 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 52 L C -2.074 174.916 176.870 0.199 0.000 1.032 52 L CA -2.143 52.719 54.840 0.037 0.000 0.805 52 L CB 0.845 42.634 42.059 -0.451 0.000 1.253 52 L HN 0.431 nan 8.230 nan 0.000 0.452 53 P HA 0.130 nan 4.420 nan 0.000 0.275 53 P C -1.377 175.949 177.300 0.043 0.000 1.228 53 P CA -0.394 62.696 63.100 -0.016 0.000 0.786 53 P CB 1.172 32.701 31.700 -0.285 0.000 0.927 54 K N 2.066 122.457 120.400 -0.015 0.000 2.164 54 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 54 K C -1.711 174.835 176.600 -0.090 0.000 0.951 54 K CA -0.683 55.467 56.287 -0.227 0.000 0.844 54 K CB 0.822 33.215 32.500 -0.177 0.000 1.099 54 K HN 0.338 nan 8.250 nan 0.000 0.435 55 F N 2.678 122.430 119.950 -0.329 0.000 2.547 55 F HA 0.296 4.822 4.527 -0.001 0.000 0.316 55 F C -1.114 174.585 175.800 -0.169 0.000 1.121 55 F CA -0.534 57.348 58.000 -0.197 0.000 0.911 55 F CB 2.160 41.048 39.000 -0.186 0.000 1.179 55 F HN 0.504 nan 8.300 nan 0.000 0.443 56 Q N 4.016 123.471 119.800 -0.575 0.000 2.322 56 Q HA 0.343 4.683 4.340 -0.000 0.000 0.265 56 Q C -1.857 173.832 176.000 -0.519 0.000 0.985 56 Q CA -0.405 55.158 55.803 -0.400 0.000 0.849 56 Q CB 1.483 30.067 28.738 -0.256 0.000 1.274 56 Q HN 0.558 nan 8.270 nan 0.000 0.449 57 D N 3.451 123.711 120.400 -0.233 0.000 2.440 57 D HA 0.494 5.134 4.640 -0.000 0.000 0.252 57 D C 0.598 176.844 176.300 -0.089 0.000 1.180 57 D CA 0.685 54.639 54.000 -0.077 0.000 0.894 57 D CB 0.457 41.449 40.800 0.320 0.000 1.111 57 D HN 0.694 nan 8.370 nan 0.000 0.544 58 G N 4.878 113.587 108.800 -0.153 0.000 2.629 58 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.313 58 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.313 58 G C 0.673 175.523 174.900 -0.084 0.000 1.217 58 G CA 0.763 45.796 45.100 -0.112 0.000 0.994 58 G HN 0.641 nan 8.290 nan 0.000 0.549 59 D N 0.482 120.848 120.400 -0.057 0.000 2.340 59 D HA 0.362 5.002 4.640 -0.000 0.000 0.217 59 D C 0.858 177.131 176.300 -0.045 0.000 1.081 59 D CA 0.053 54.024 54.000 -0.047 0.000 0.842 59 D CB 0.158 40.938 40.800 -0.033 0.000 0.934 59 D HN 0.539 nan 8.370 nan 0.000 0.511 60 L N 1.073 122.265 121.223 -0.052 0.000 2.289 60 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 60 L C -0.723 176.095 176.870 -0.086 0.000 1.049 60 L CA 0.068 54.871 54.840 -0.061 0.000 0.804 60 L CB 1.708 43.726 42.059 -0.068 0.000 1.195 60 L HN -0.178 nan 8.230 nan 0.000 0.428 61 T N 6.530 121.035 114.554 -0.082 0.000 2.770 61 T HA 0.611 4.960 4.350 -0.000 0.000 0.283 61 T C -0.292 174.324 174.700 -0.140 0.000 0.988 61 T CA -0.335 61.688 62.100 -0.128 0.000 0.957 61 T CB 0.745 69.552 68.868 -0.101 0.000 0.930 61 T HN 0.447 nan 8.240 nan 0.000 0.443 62 L N 2.918 124.023 121.223 -0.198 0.000 2.341 62 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 62 L C -1.145 175.518 176.870 -0.344 0.000 1.009 62 L CA -1.179 53.578 54.840 -0.137 0.000 0.819 62 L CB 1.678 43.703 42.059 -0.057 0.000 1.323 62 L HN 0.614 nan 8.230 nan 0.000 0.425 63 Y N -0.069 120.266 120.300 0.059 0.000 2.602 63 Y HA 0.524 5.076 4.550 0.004 0.000 0.342 63 Y C -0.731 175.228 175.900 0.099 0.000 1.029 63 Y CA -0.751 57.406 58.100 0.094 0.000 1.080 63 Y CB 1.833 40.371 38.460 0.131 0.000 1.284 63 Y HN 0.437 nan 8.280 nan 0.000 0.485 64 Q N 0.079 120.028 119.800 0.248 0.000 2.375 64 Q HA -0.117 4.223 4.340 -0.000 0.000 0.245 64 Q C 0.687 176.685 176.000 -0.004 0.000 1.129 64 Q CA 0.540 56.420 55.803 0.128 0.000 0.513 64 Q CB -0.925 27.896 28.738 0.138 0.000 0.631 64 Q HN 0.996 nan 8.270 nan 0.000 0.320 65 S N 1.453 117.127 115.700 -0.044 0.000 2.383 65 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 65 S C 1.105 175.618 174.600 -0.146 0.000 1.030 65 S CA 1.916 60.035 58.200 -0.136 0.000 1.002 65 S CB -0.096 63.026 63.200 -0.130 0.000 0.829 65 S HN 0.654 nan 8.310 nan 0.000 0.467 66 N N 0.830 119.480 118.700 -0.083 0.000 2.354 66 N HA 0.041 4.781 4.740 -0.000 0.000 0.179 66 N C 1.611 177.033 175.510 -0.146 0.000 1.021 66 N CA 1.245 54.240 53.050 -0.092 0.000 0.887 66 N CB -0.333 38.144 38.487 -0.016 0.000 0.974 66 N HN 0.379 nan 8.380 nan 0.000 0.437 67 T N 1.079 115.576 114.554 -0.094 0.000 2.708 67 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 67 T C 1.865 176.469 174.700 -0.159 0.000 1.037 67 T CA 0.913 62.961 62.100 -0.087 0.000 1.146 67 T CB -0.218 68.647 68.868 -0.006 0.000 0.865 67 T HN 0.177 nan 8.240 nan 0.000 0.435 68 I N 0.617 121.049 120.570 -0.229 0.000 2.179 68 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 68 I C 2.307 178.163 176.117 -0.434 0.000 1.088 68 I CA 1.141 62.206 61.300 -0.393 0.000 1.357 68 I CB -0.448 37.182 38.000 -0.617 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.204 121.176 121.223 -0.417 0.000 2.012 69 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 69 L C 2.820 179.211 176.870 -0.799 0.000 1.073 69 L CA 1.546 56.103 54.840 -0.473 0.000 0.748 69 L CB -0.540 41.350 42.059 -0.282 0.000 0.891 69 L HN 0.183 nan 8.230 nan 0.000 0.431 70 R N -1.333 118.642 120.500 -0.875 0.000 2.092 70 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 70 R C 2.301 178.398 176.300 -0.339 0.000 1.119 70 R CA 1.382 56.927 56.100 -0.924 0.000 0.970 70 R CB -0.444 29.584 30.300 -0.453 0.000 0.864 70 R HN 0.400 nan 8.270 nan 0.000 0.440 71 H N 0.925 119.820 119.070 -0.291 0.000 2.326 71 H HA -0.026 4.530 4.556 0.000 0.000 0.301 71 H C 1.839 177.090 175.328 -0.129 0.000 1.081 71 H CA 1.548 57.511 56.048 -0.141 0.000 1.334 71 H CB -0.169 29.525 29.762 -0.113 0.000 1.385 71 H HN 0.047 nan 8.280 nan 0.000 0.504 72 L N -0.578 120.422 121.223 -0.370 0.000 2.093 72 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 72 L C 2.835 179.559 176.870 -0.243 0.000 1.085 72 L CA 0.958 55.568 54.840 -0.383 0.000 0.755 72 L CB -0.748 41.051 42.059 -0.433 0.000 0.904 72 L HN 0.493 nan 8.230 nan 0.000 0.435 73 G N -0.199 108.466 108.800 -0.225 0.000 2.446 73 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 73 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 73 G C 1.753 176.739 174.900 0.142 0.000 1.168 73 G CA 0.718 45.810 45.100 -0.014 0.000 0.771 73 G HN 0.219 nan 8.290 nan 0.000 0.551 74 R N 0.088 120.687 120.500 0.166 0.000 2.070 74 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 74 R C 3.054 179.368 176.300 0.023 0.000 1.137 74 R CA 2.105 58.305 56.100 0.167 0.000 0.945 74 R CB -0.584 29.781 30.300 0.108 0.000 0.845 74 R HN 0.503 nan 8.270 nan 0.000 0.430 75 T N -1.358 113.137 114.554 -0.098 0.000 2.915 75 T HA -0.052 4.297 4.350 -0.000 0.000 0.269 75 T C 1.691 176.362 174.700 -0.048 0.000 1.071 75 T CA 0.936 62.972 62.100 -0.106 0.000 1.132 75 T CB -0.062 68.662 68.868 -0.239 0.000 0.878 75 T HN 0.214 nan 8.240 nan 0.000 0.479 76 L N 0.533 121.728 121.223 -0.048 0.000 2.640 76 L HA 0.424 4.764 4.340 -0.000 0.000 0.230 76 L C 1.549 178.423 176.870 0.007 0.000 1.123 76 L CA 0.093 54.921 54.840 -0.020 0.000 0.900 76 L CB -0.317 41.712 42.059 -0.049 0.000 1.146 76 L HN 0.545 nan 8.230 nan 0.000 0.484 77 G N 1.664 110.484 108.800 0.033 0.000 2.298 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 77 G C 0.056 174.991 174.900 0.057 0.000 1.075 77 G CA -0.029 45.103 45.100 0.052 0.000 0.960 77 G HN 0.346 nan 8.290 nan 0.000 0.502 78 L N -0.894 120.390 121.223 0.101 0.000 3.096 78 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 78 L C 0.274 177.228 176.870 0.141 0.000 1.311 78 L CA -0.635 54.250 54.840 0.076 0.000 0.943 78 L CB 0.359 42.471 42.059 0.089 0.000 1.348 78 L HN 0.197 nan 8.230 nan 0.000 0.562 79 Y N 1.020 121.360 120.300 0.067 0.000 2.742 79 Y HA 0.516 5.065 4.550 -0.001 0.000 0.248 79 Y C 0.935 176.851 175.900 0.025 0.000 1.132 79 Y CA -0.367 57.795 58.100 0.105 0.000 1.142 79 Y CB 0.873 39.428 38.460 0.158 0.000 1.222 79 Y HN 0.356 nan 8.280 nan 0.000 0.575 80 G N 1.435 110.321 108.800 0.144 0.000 2.795 80 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.664 80 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.664 80 G C 0.671 175.612 174.900 0.069 0.000 1.381 80 G CA -0.092 45.059 45.100 0.085 0.000 0.853 80 G HN 0.439 nan 8.290 nan 0.000 0.545 81 K N -0.435 119.990 120.400 0.042 0.000 2.356 81 K HA 0.303 4.623 4.320 -0.000 0.000 0.195 81 K C 0.528 177.141 176.600 0.021 0.000 1.037 81 K CA 1.486 57.790 56.287 0.029 0.000 1.014 81 K CB 0.241 32.755 32.500 0.022 0.000 0.815 81 K HN 0.857 nan 8.250 nan 0.000 0.507 82 D N -1.043 119.371 120.400 0.022 0.000 2.759 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.321 82 D C 0.354 176.657 176.300 0.005 0.000 1.267 82 D CA -0.796 53.209 54.000 0.008 0.000 0.933 82 D CB 0.612 41.416 40.800 0.008 0.000 1.431 82 D HN -0.120 nan 8.370 nan 0.000 0.504 83 Q N -0.871 118.925 119.800 -0.007 0.000 2.124 83 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 83 Q C 1.804 177.809 176.000 0.008 0.000 0.977 83 Q CA 1.652 57.447 55.803 -0.013 0.000 0.850 83 Q CB -0.023 28.704 28.738 -0.019 0.000 0.901 83 Q HN 0.598 nan 8.270 nan 0.000 0.429 84 Q N 0.974 120.782 119.800 0.012 0.000 2.079 84 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 84 Q C 1.649 177.667 176.000 0.030 0.000 0.974 84 Q CA 1.306 57.120 55.803 0.018 0.000 0.840 84 Q CB 0.167 28.913 28.738 0.012 0.000 0.898 84 Q HN 0.353 nan 8.270 nan 0.000 0.430 85 E N -0.210 120.011 120.200 0.035 0.000 2.150 85 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 85 E C 1.906 178.557 176.600 0.085 0.000 0.985 85 E CA 0.733 57.160 56.400 0.045 0.000 0.814 85 E CB -0.091 29.634 29.700 0.042 0.000 0.752 85 E HN 0.498 nan 8.360 nan 0.000 0.466 86 A N 1.609 124.497 122.820 0.114 0.000 1.902 86 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 86 A C 2.411 180.127 177.584 0.220 0.000 1.181 86 A CA 1.684 53.859 52.037 0.230 0.000 0.623 86 A CB -0.584 18.438 19.000 0.038 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.443 87 A N -0.154 122.733 122.820 0.111 0.000 1.908 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 87 A C 2.170 179.799 177.584 0.074 0.000 1.181 87 A CA 1.581 53.672 52.037 0.091 0.000 0.627 87 A CB -0.629 18.401 19.000 0.049 0.000 0.818 87 A HN 0.489 nan 8.150 nan 0.000 0.445 88 L N -0.599 120.653 121.223 0.048 0.000 2.093 88 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 88 L C 2.527 179.391 176.870 -0.010 0.000 1.085 88 L CA 0.999 55.848 54.840 0.015 0.000 0.755 88 L CB -0.675 41.387 42.059 0.004 0.000 0.904 88 L HN 0.246 nan 8.230 nan 0.000 0.435 89 V N -0.087 119.816 119.914 -0.018 0.000 2.287 89 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 89 V C 2.180 178.180 176.094 -0.157 0.000 1.053 89 V CA 1.993 64.189 62.300 -0.173 0.000 1.027 89 V CB -0.518 31.142 31.823 -0.272 0.000 0.646 89 V HN 0.438 nan 8.190 nan 0.000 0.447 90 D N -0.692 119.741 120.400 0.054 0.000 2.117 90 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 90 D C 2.067 178.412 176.300 0.075 0.000 0.987 90 D CA 1.606 55.690 54.000 0.140 0.000 0.829 90 D CB -0.264 40.668 40.800 0.219 0.000 0.961 90 D HN 0.386 nan 8.370 nan 0.000 0.460 91 M N 0.331 119.958 119.600 0.046 0.000 2.117 91 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 91 M C 1.987 178.304 176.300 0.030 0.000 1.065 91 M CA 1.144 56.462 55.300 0.028 0.000 1.114 91 M CB 0.111 32.715 32.600 0.007 0.000 1.361 91 M HN -0.142 nan 8.290 nan 0.000 0.408 92 V N 0.752 120.676 119.914 0.017 0.000 2.295 92 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 92 V C 1.975 178.123 176.094 0.091 0.000 1.049 92 V CA 2.258 64.602 62.300 0.074 0.000 1.024 92 V CB -1.086 30.744 31.823 0.013 0.000 0.648 92 V HN 0.571 nan 8.190 nan 0.000 0.447 93 N N 0.166 118.871 118.700 0.009 0.000 2.188 93 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 93 N C 1.459 177.028 175.510 0.099 0.000 1.018 93 N CA 1.404 54.482 53.050 0.047 0.000 0.858 93 N CB -0.155 38.406 38.487 0.122 0.000 0.989 93 N HN 0.432 nan 8.380 nan 0.000 0.426 94 D N -0.901 119.559 120.400 0.099 0.000 2.144 94 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 94 D C 1.855 178.215 176.300 0.101 0.000 0.978 94 D CA 1.209 55.264 54.000 0.091 0.000 0.833 94 D CB -0.795 40.050 40.800 0.074 0.000 0.961 94 D HN 0.421 nan 8.370 nan 0.000 0.470 95 G N 0.654 109.529 108.800 0.126 0.000 2.422 95 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 95 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 95 G C 1.856 176.946 174.900 0.317 0.000 1.146 95 G CA 0.645 45.855 45.100 0.182 0.000 0.769 95 G HN 0.226 nan 8.290 nan 0.000 0.547 96 V N 0.893 120.961 119.914 0.258 0.000 2.295 96 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 96 V C 2.689 178.835 176.094 0.086 0.000 1.049 96 V CA 2.331 64.675 62.300 0.072 0.000 1.024 96 V CB -0.323 31.461 31.823 -0.065 0.000 0.648 96 V HN 0.485 nan 8.190 nan 0.000 0.447 97 E N 0.714 120.969 120.200 0.092 0.000 2.085 97 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 97 E C 1.760 178.424 176.600 0.106 0.000 0.994 97 E CA 1.898 58.351 56.400 0.088 0.000 0.801 97 E CB -0.461 29.286 29.700 0.079 0.000 0.743 97 E HN 0.589 nan 8.360 nan 0.000 0.453 98 D N -0.626 119.840 120.400 0.110 0.000 2.104 98 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 98 D C 1.785 178.168 176.300 0.138 0.000 0.994 98 D CA 1.072 55.136 54.000 0.108 0.000 0.830 98 D CB -0.290 40.562 40.800 0.086 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.625 121.942 121.223 0.158 0.000 2.109 99 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 99 L C 2.172 179.210 176.870 0.280 0.000 1.086 99 L CA 1.457 56.413 54.840 0.193 0.000 0.760 99 L CB -0.442 41.702 42.059 0.142 0.000 0.910 99 L HN -0.125 nan 8.230 nan 0.000 0.437 100 R N -1.220 119.407 120.500 0.213 0.000 2.091 100 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 100 R C 2.315 178.775 176.300 0.265 0.000 1.136 100 R CA 2.085 58.323 56.100 0.229 0.000 0.959 100 R CB -0.659 29.715 30.300 0.122 0.000 0.856 100 R HN 0.519 nan 8.270 nan 0.000 0.437 101 C N 0.659 120.078 119.300 0.198 0.000 2.425 101 C HA -0.043 4.416 4.460 -0.000 0.000 0.277 101 C C 2.411 177.520 174.990 0.198 0.000 1.280 101 C CA 0.794 59.915 59.018 0.172 0.000 1.744 101 C CB -0.630 27.184 27.740 0.124 0.000 1.989 101 C HN 0.521 nan 8.230 nan 0.000 0.491 102 K N -0.331 120.219 120.400 0.250 0.000 2.025 102 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 102 K C 1.956 178.768 176.600 0.353 0.000 1.049 102 K CA 1.670 58.144 56.287 0.312 0.000 0.933 102 K CB -0.456 32.268 32.500 0.373 0.000 0.714 102 K HN 0.637 nan 8.250 nan 0.000 0.438 103 Y N 1.956 122.428 120.300 0.286 0.000 2.081 103 Y HA -0.272 4.277 4.550 -0.000 0.000 0.280 103 Y C 1.950 177.835 175.900 -0.026 0.000 1.163 103 Y CA 1.622 59.764 58.100 0.070 0.000 1.135 103 Y CB -0.257 38.304 38.460 0.168 0.000 0.970 103 Y HN -0.065 nan 8.280 nan 0.000 0.498 104 I N -0.735 119.955 120.570 0.201 0.000 2.208 104 I HA -0.351 3.818 4.170 -0.000 0.000 0.245 104 I C 2.823 178.926 176.117 -0.024 0.000 1.097 104 I CA 1.676 63.022 61.300 0.077 0.000 1.363 104 I CB -0.715 37.382 38.000 0.162 0.000 1.051 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 S N 0.974 116.686 115.700 0.019 0.000 2.359 105 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 105 S C 2.037 176.606 174.600 -0.052 0.000 1.035 105 S CA 1.653 59.857 58.200 0.007 0.000 1.018 105 S CB -0.403 62.828 63.200 0.053 0.000 0.876 105 S HN 0.349 nan 8.310 nan 0.000 0.448 106 L N 1.814 122.960 121.223 -0.130 0.000 1.989 106 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 106 L C 2.144 178.921 176.870 -0.154 0.000 1.071 106 L CA 1.895 56.604 54.840 -0.218 0.000 0.749 106 L CB -0.714 41.017 42.059 -0.548 0.000 0.890 106 L HN 0.328 nan 8.230 nan 0.000 0.431 107 I N -0.925 119.494 120.570 -0.251 0.000 2.163 107 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 107 I C 2.491 178.549 176.117 -0.099 0.000 1.085 107 I CA 1.477 62.675 61.300 -0.170 0.000 1.347 107 I CB -1.004 36.783 38.000 -0.355 0.000 1.044 107 I HN 0.170 nan 8.210 nan 0.000 0.408 108 V N 0.419 120.281 119.914 -0.088 0.000 2.535 108 V HA -0.130 3.989 4.120 -0.000 0.000 0.246 108 V C 2.257 178.330 176.094 -0.034 0.000 1.045 108 V CA 2.022 64.286 62.300 -0.060 0.000 1.058 108 V CB -0.590 31.208 31.823 -0.041 0.000 0.689 108 V HN 0.601 nan 8.190 nan 0.000 0.461 109 T N -4.260 110.281 114.554 -0.022 0.000 2.975 109 T HA 0.175 4.524 4.350 -0.000 0.000 0.257 109 T C 0.858 175.559 174.700 0.003 0.000 1.003 109 T CA 0.610 62.706 62.100 -0.006 0.000 0.932 109 T CB 0.067 68.936 68.868 0.002 0.000 1.087 109 T HN 0.330 nan 8.240 nan 0.000 0.512 110 N N -0.421 118.283 118.700 0.007 0.000 2.297 110 N HA 0.182 4.922 4.740 -0.000 0.000 0.244 110 N C -0.043 175.472 175.510 0.009 0.000 1.412 110 N CA -0.386 52.669 53.050 0.008 0.000 0.837 110 N CB -0.300 38.185 38.487 -0.003 0.000 1.336 110 N HN 0.241 nan 8.380 nan 0.000 0.508 111 Y N 1.817 122.058 120.300 -0.098 0.000 2.081 111 Y HA -0.232 4.318 4.550 -0.001 0.000 0.280 111 Y C 2.040 177.896 175.900 -0.075 0.000 1.163 111 Y CA 2.524 60.552 58.100 -0.120 0.000 1.135 111 Y CB 0.348 38.730 38.460 -0.130 0.000 0.970 111 Y HN 0.207 nan 8.280 nan 0.000 0.498 112 E N -0.119 120.147 120.200 0.109 0.000 2.112 112 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 112 E C 2.271 178.853 176.600 -0.029 0.000 0.979 112 E CA 1.088 57.515 56.400 0.045 0.000 0.814 112 E CB -0.963 28.799 29.700 0.103 0.000 0.762 112 E HN 0.514 nan 8.360 nan 0.000 0.460 113 A N 1.389 124.199 122.820 -0.017 0.000 1.970 113 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 113 A C 2.348 179.911 177.584 -0.035 0.000 1.170 113 A CA 1.320 53.346 52.037 -0.019 0.000 0.645 113 A CB -0.591 18.408 19.000 -0.003 0.000 0.816 113 A HN 0.365 nan 8.150 nan 0.000 0.447 114 G N -0.984 107.778 108.800 -0.063 0.000 2.887 114 G HA2 0.028 3.988 3.960 -0.000 0.000 0.211 114 G HA3 0.028 3.988 3.960 -0.000 0.000 0.211 114 G C 1.382 176.241 174.900 -0.068 0.000 1.152 114 G CA 0.646 45.719 45.100 -0.046 0.000 0.769 114 G HN 0.497 nan 8.290 nan 0.000 0.541 115 K N 0.711 120.993 120.400 -0.197 0.000 2.057 115 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 115 K C 1.956 178.524 176.600 -0.053 0.000 1.049 115 K CA 1.705 57.846 56.287 -0.245 0.000 0.931 115 K CB -0.140 32.058 32.500 -0.504 0.000 0.714 115 K HN 0.233 nan 8.250 nan 0.000 0.440 116 D N 0.697 121.072 120.400 -0.042 0.000 2.092 116 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 116 D C 1.472 177.793 176.300 0.035 0.000 0.994 116 D CA 1.844 55.844 54.000 0.001 0.000 0.828 116 D CB -0.032 40.765 40.800 -0.004 0.000 0.963 116 D HN 0.206 nan 8.370 nan 0.000 0.450 117 D N -1.000 119.424 120.400 0.039 0.000 2.117 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 117 D C 1.833 178.175 176.300 0.071 0.000 0.987 117 D CA 0.710 54.738 54.000 0.046 0.000 0.829 117 D CB -0.550 40.275 40.800 0.042 0.000 0.961 117 D HN 0.375 nan 8.370 nan 0.000 0.460 118 Y N 1.713 122.005 120.300 -0.014 0.000 2.128 118 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 118 Y C 2.315 178.239 175.900 0.040 0.000 1.154 118 Y CA 1.266 59.373 58.100 0.012 0.000 1.149 118 Y CB -0.271 38.183 38.460 -0.009 0.000 0.976 118 Y HN -0.223 nan 8.280 nan 0.000 0.505 119 V N 0.344 120.387 119.914 0.215 0.000 2.515 119 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 119 V C 2.119 178.250 176.094 0.062 0.000 1.058 119 V CA 2.092 64.486 62.300 0.157 0.000 1.064 119 V CB -0.492 31.417 31.823 0.144 0.000 0.675 119 V HN 0.333 nan 8.190 nan 0.000 0.461 120 K N 0.345 120.766 120.400 0.036 0.000 2.148 120 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 120 K C 2.063 178.657 176.600 -0.010 0.000 1.050 120 K CA 1.389 57.686 56.287 0.016 0.000 0.942 120 K CB -0.281 32.227 32.500 0.013 0.000 0.724 120 K HN 0.477 nan 8.250 nan 0.000 0.446 121 A N 0.643 123.430 122.820 -0.054 0.000 2.169 121 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 121 A C 1.835 179.346 177.584 -0.122 0.000 1.153 121 A CA 0.321 52.302 52.037 -0.093 0.000 0.756 121 A CB -0.171 18.747 19.000 -0.135 0.000 0.813 121 A HN 0.182 nan 8.150 nan 0.000 0.471 122 L N 0.755 121.910 121.223 -0.114 0.000 2.017 122 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 122 L C -0.889 175.975 176.870 -0.010 0.000 1.073 122 L CA 2.235 57.010 54.840 -0.108 0.000 0.745 122 L CB -1.190 40.868 42.059 -0.002 0.000 0.894 122 L HN 0.126 nan 8.230 nan 0.000 0.432 123 P HA -0.114 nan 4.420 nan 0.000 0.216 123 P C 1.626 179.022 177.300 0.159 0.000 1.150 123 P CA 1.839 65.093 63.100 0.257 0.000 0.837 123 P CB -0.427 31.416 31.700 0.238 0.000 0.786 124 G N -0.422 108.408 108.800 0.050 0.000 2.432 124 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G C 1.529 176.388 174.900 -0.069 0.000 1.135 124 G CA 0.533 45.631 45.100 -0.003 0.000 0.767 124 G HN 0.232 nan 8.290 nan 0.000 0.550 125 Q N -0.241 119.504 119.800 -0.093 0.000 2.269 125 Q HA 0.199 4.538 4.340 -0.000 0.000 0.201 125 Q C 2.604 178.544 176.000 -0.100 0.000 0.946 125 Q CA 0.443 56.180 55.803 -0.110 0.000 0.877 125 Q CB -0.013 28.646 28.738 -0.131 0.000 0.963 125 Q HN 0.501 nan 8.270 nan 0.000 0.472 126 L N 0.042 121.163 121.223 -0.170 0.000 2.249 126 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 126 L C 2.411 179.013 176.870 -0.446 0.000 1.090 126 L CA 0.388 55.073 54.840 -0.258 0.000 0.802 126 L CB -0.243 41.499 42.059 -0.527 0.000 0.947 126 L HN 0.103 nan 8.230 nan 0.000 0.453 127 K N 0.923 121.056 120.400 -0.445 0.000 2.074 127 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 127 K C -0.578 175.869 176.600 -0.256 0.000 1.048 127 K CA 1.671 57.790 56.287 -0.279 0.000 0.926 127 K CB -0.700 31.804 32.500 0.007 0.000 0.713 127 K HN 0.157 nan 8.250 nan 0.000 0.444 128 P HA -0.145 nan 4.420 nan 0.000 0.218 128 P C 0.644 177.653 177.300 -0.485 0.000 1.148 128 P CA 1.272 64.095 63.100 -0.462 0.000 0.822 128 P CB -0.019 31.278 31.700 -0.672 0.000 0.784 129 F N -0.414 119.400 119.950 -0.227 0.000 2.206 129 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 129 F C 2.458 178.109 175.800 -0.249 0.000 1.090 129 F CA 0.980 58.833 58.000 -0.245 0.000 1.323 129 F CB -1.175 37.659 39.000 -0.277 0.000 1.028 129 F HN -0.067 nan 8.300 nan 0.000 0.492 130 E N 0.506 120.649 120.200 -0.096 0.000 2.031 130 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 130 E C 2.086 178.658 176.600 -0.047 0.000 0.994 130 E CA 2.267 58.633 56.400 -0.058 0.000 0.800 130 E CB -0.544 29.174 29.700 0.030 0.000 0.752 130 E HN 0.230 nan 8.360 nan 0.000 0.447 131 T N 1.030 115.543 114.554 -0.068 0.000 2.684 131 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 131 T C 1.881 176.536 174.700 -0.076 0.000 1.036 131 T CA 1.567 63.628 62.100 -0.065 0.000 1.148 131 T CB -0.411 68.405 68.868 -0.086 0.000 0.863 131 T HN 0.115 nan 8.240 nan 0.000 0.436 132 L N 0.326 121.487 121.223 -0.103 0.000 2.013 132 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 132 L C 2.568 179.392 176.870 -0.077 0.000 1.073 132 L CA 1.286 56.074 54.840 -0.087 0.000 0.753 132 L CB -0.640 41.367 42.059 -0.086 0.000 0.890 132 L HN 0.253 nan 8.230 nan 0.000 0.432 133 L N -0.484 120.680 121.223 -0.099 0.000 2.042 133 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 133 L C 2.894 179.728 176.870 -0.060 0.000 1.076 133 L CA 1.704 56.481 54.840 -0.106 0.000 0.749 133 L CB -0.679 41.288 42.059 -0.153 0.000 0.893 133 L HN 0.458 nan 8.230 nan 0.000 0.432 134 S N -0.694 114.979 115.700 -0.045 0.000 2.400 134 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 134 S C 1.736 176.321 174.600 -0.026 0.000 1.025 134 S CA 1.206 59.390 58.200 -0.026 0.000 0.993 134 S CB -0.363 62.828 63.200 -0.015 0.000 0.808 134 S HN 0.543 nan 8.310 nan 0.000 0.478 135 Q N 0.698 120.478 119.800 -0.032 0.000 2.403 135 Q HA 0.264 4.604 4.340 -0.000 0.000 0.203 135 Q C -0.075 175.912 176.000 -0.022 0.000 0.932 135 Q CA 0.073 55.860 55.803 -0.027 0.000 0.945 135 Q CB -0.026 28.693 28.738 -0.032 0.000 1.045 135 Q HN 0.548 nan 8.270 nan 0.000 0.511 136 N N 0.955 119.641 118.700 -0.024 0.000 2.626 136 N HA 0.041 4.781 4.740 -0.000 0.000 0.249 136 N C -1.071 174.431 175.510 -0.013 0.000 1.021 136 N CA -0.111 52.931 53.050 -0.013 0.000 0.886 136 N CB 0.355 38.837 38.487 -0.008 0.000 1.149 136 N HN -0.013 nan 8.380 nan 0.000 0.517 137 Q N 2.160 121.955 119.800 -0.009 0.000 2.434 137 Q HA -0.216 4.124 4.340 -0.000 0.000 0.299 137 Q C 0.639 176.627 176.000 -0.020 0.000 1.286 137 Q CA 0.892 56.688 55.803 -0.012 0.000 0.872 137 Q CB -1.894 26.838 28.738 -0.009 0.000 1.193 137 Q HN 1.023 nan 8.270 nan 0.000 0.466 138 G N -1.421 107.368 108.800 -0.019 0.000 2.203 138 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 138 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 138 G C 0.802 175.688 174.900 -0.023 0.000 1.012 138 G CA 0.929 46.018 45.100 -0.018 0.000 0.749 138 G HN 1.656 nan 8.290 nan 0.000 0.512 139 G N -1.139 107.642 108.800 -0.032 0.000 2.159 139 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.256 139 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.256 139 G C 0.912 175.790 174.900 -0.037 0.000 0.977 139 G CA 1.326 46.403 45.100 -0.038 0.000 0.652 139 G HN 0.929 nan 8.290 nan 0.000 0.531 140 K N -0.061 120.306 120.400 -0.055 0.000 2.400 140 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 140 K C 2.221 178.717 176.600 -0.175 0.000 1.033 140 K CA 1.322 57.560 56.287 -0.083 0.000 1.021 140 K CB 0.212 32.675 32.500 -0.063 0.000 0.808 140 K HN 0.632 nan 8.250 nan 0.000 0.505 141 T N -1.866 112.559 114.554 -0.214 0.000 2.709 141 T HA 0.286 4.636 4.350 -0.000 0.000 0.174 141 T C 0.276 174.531 174.700 -0.742 0.000 0.774 141 T CA -0.334 61.468 62.100 -0.497 0.000 1.309 141 T CB -0.030 68.715 68.868 -0.205 0.000 2.586 141 T HN -0.126 nan 8.240 nan 0.000 0.401 142 F N -0.942 119.047 119.950 0.066 0.000 2.740 142 F HA 0.668 5.195 4.527 -0.000 0.000 0.357 142 F C 1.099 176.928 175.800 0.048 0.000 1.141 142 F CA -1.397 56.671 58.000 0.114 0.000 1.044 142 F CB 0.821 39.832 39.000 0.018 0.000 1.430 142 F HN 0.177 nan 8.300 nan 0.000 0.518 143 I N 0.361 121.074 120.570 0.238 0.000 2.439 143 I HA 0.072 4.241 4.170 -0.000 0.000 0.251 143 I C -0.092 176.031 176.117 0.010 0.000 1.139 143 I CA 1.215 62.515 61.300 -0.001 0.000 1.438 143 I CB 0.092 38.051 38.000 -0.069 0.000 1.085 143 I HN 0.092 nan 8.210 nan 0.000 0.427 144 V N 1.110 121.052 119.914 0.046 0.000 2.569 144 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 144 V C 0.295 176.426 176.094 0.062 0.000 1.044 144 V CA -0.299 62.014 62.300 0.022 0.000 0.874 144 V CB 0.540 32.347 31.823 -0.026 0.000 1.002 144 V HN 0.580 nan 8.190 nan 0.000 0.424 145 G N 4.753 113.592 108.800 0.065 0.000 2.645 145 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 145 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 145 G C 0.012 175.004 174.900 0.154 0.000 1.331 145 G CA 0.362 45.508 45.100 0.077 0.000 0.890 145 G HN 0.650 nan 8.290 nan 0.000 0.572 146 D N 1.132 121.617 120.400 0.142 0.000 2.349 146 D HA 0.196 4.836 4.640 -0.000 0.000 0.214 146 D C 1.195 177.666 176.300 0.285 0.000 1.063 146 D CA 0.892 55.020 54.000 0.213 0.000 0.847 146 D CB 0.440 41.311 40.800 0.119 0.000 0.933 146 D HN 0.515 nan 8.370 nan 0.000 0.513 147 Q N 0.031 119.865 119.800 0.057 0.000 2.451 147 Q HA 0.422 4.762 4.340 -0.000 0.000 0.281 147 Q C -0.478 174.982 176.000 -0.901 0.000 1.099 147 Q CA -0.905 54.695 55.803 -0.338 0.000 0.806 147 Q CB 2.954 31.586 28.738 -0.177 0.000 1.419 147 Q HN 0.058 nan 8.270 nan 0.000 0.427 148 I N 1.575 121.287 120.570 -1.430 0.000 2.754 148 I HA 0.059 4.228 4.170 -0.000 0.000 0.285 148 I C -0.130 175.681 176.117 -0.511 0.000 1.166 148 I CA 0.593 61.148 61.300 -1.241 0.000 1.417 148 I CB 0.574 37.981 38.000 -0.988 0.000 1.382 148 I HN 0.773 nan 8.210 nan 0.000 0.588 149 S N 5.071 120.538 115.700 -0.389 0.000 2.709 149 S HA 0.353 4.823 4.470 -0.000 0.000 0.302 149 S C 0.594 175.084 174.600 -0.184 0.000 1.127 149 S CA -0.681 57.364 58.200 -0.259 0.000 0.905 149 S CB 1.183 64.174 63.200 -0.349 0.000 1.151 149 S HN 0.645 nan 8.310 nan 0.000 0.510 150 F N 0.153 120.039 119.950 -0.106 0.000 2.202 150 F HA 0.166 4.693 4.527 -0.000 0.000 0.301 150 F C 2.221 178.001 175.800 -0.034 0.000 1.082 150 F CA 0.843 58.831 58.000 -0.021 0.000 1.313 150 F CB -1.120 37.773 39.000 -0.178 0.000 1.024 150 F HN 0.634 nan 8.300 nan 0.000 0.495 151 A N 0.681 123.061 122.820 -0.733 0.000 1.972 151 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 151 A C 2.024 179.492 177.584 -0.193 0.000 1.169 151 A CA 1.742 53.510 52.037 -0.448 0.000 0.635 151 A CB -0.964 17.710 19.000 -0.542 0.000 0.810 151 A HN 0.492 nan 8.150 nan 0.000 0.446 152 D N -1.095 119.178 120.400 -0.212 0.000 2.117 152 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 152 D C 1.644 177.835 176.300 -0.182 0.000 0.987 152 D CA 1.512 55.429 54.000 -0.139 0.000 0.829 152 D CB -0.263 40.378 40.800 -0.266 0.000 0.961 152 D HN 0.612 nan 8.370 nan 0.000 0.460 153 Y N 1.077 121.346 120.300 -0.051 0.000 2.200 153 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 153 Y C 2.305 178.178 175.900 -0.044 0.000 1.137 153 Y CA 0.796 58.861 58.100 -0.057 0.000 1.163 153 Y CB -0.613 37.795 38.460 -0.086 0.000 0.988 153 Y HN -0.058 nan 8.280 nan 0.000 0.518 154 N N 0.448 119.206 118.700 0.096 0.000 2.106 154 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 154 N C 1.829 177.317 175.510 -0.037 0.000 1.029 154 N CA 0.963 54.031 53.050 0.030 0.000 0.848 154 N CB -0.497 38.011 38.487 0.035 0.000 1.007 154 N HN 0.296 nan 8.380 nan 0.000 0.423 155 L N 0.465 121.641 121.223 -0.079 0.000 2.017 155 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 155 L C 2.128 178.967 176.870 -0.052 0.000 1.073 155 L CA 1.328 56.067 54.840 -0.169 0.000 0.745 155 L CB -1.095 40.840 42.059 -0.207 0.000 0.894 155 L HN 0.250 nan 8.230 nan 0.000 0.432 156 L N -0.076 121.170 121.223 0.038 0.000 2.013 156 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 156 L C 2.181 179.070 176.870 0.031 0.000 1.073 156 L CA 2.427 57.286 54.840 0.031 0.000 0.753 156 L CB -1.099 40.934 42.059 -0.043 0.000 0.890 156 L HN 0.537 nan 8.230 nan 0.000 0.432 157 D N -1.104 119.320 120.400 0.040 0.000 2.097 157 D HA -0.252 4.387 4.640 -0.000 0.000 0.195 157 D C 2.187 178.490 176.300 0.005 0.000 0.989 157 D CA 1.494 55.524 54.000 0.050 0.000 0.827 157 D CB -0.196 40.639 40.800 0.058 0.000 0.966 157 D HN 0.326 nan 8.370 nan 0.000 0.456 158 L N 0.024 121.228 121.223 -0.032 0.000 2.042 158 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 158 L C 2.128 179.045 176.870 0.079 0.000 1.076 158 L CA 1.466 56.294 54.840 -0.020 0.000 0.749 158 L CB -0.317 41.667 42.059 -0.125 0.000 0.893 158 L HN 0.204 nan 8.230 nan 0.000 0.432 159 L N -1.682 119.549 121.223 0.013 0.000 2.044 159 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 159 L C 2.474 179.405 176.870 0.102 0.000 1.075 159 L CA 1.081 55.954 54.840 0.054 0.000 0.747 159 L CB -0.600 41.481 42.059 0.037 0.000 0.903 159 L HN 0.262 nan 8.230 nan 0.000 0.435 160 L N 0.384 121.653 121.223 0.077 0.000 2.013 160 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 160 L C 2.614 179.526 176.870 0.070 0.000 1.073 160 L CA 1.799 56.690 54.840 0.085 0.000 0.753 160 L CB -0.633 41.487 42.059 0.102 0.000 0.890 160 L HN 0.366 nan 8.230 nan 0.000 0.432 161 I N -3.316 117.259 120.570 0.007 0.000 2.394 161 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 161 I C 2.209 178.274 176.117 -0.087 0.000 1.136 161 I CA 1.492 62.738 61.300 -0.091 0.000 1.425 161 I CB -0.694 37.102 38.000 -0.340 0.000 1.079 161 I HN 0.213 nan 8.210 nan 0.000 0.425 162 H N 1.244 120.335 119.070 0.035 0.000 2.428 162 H HA 0.002 4.558 4.556 -0.000 0.000 0.296 162 H C 2.145 177.560 175.328 0.144 0.000 1.062 162 H CA 1.386 57.519 56.048 0.141 0.000 1.350 162 H CB 0.057 29.895 29.762 0.125 0.000 1.403 162 H HN 0.328 nan 8.280 nan 0.000 0.533 163 E N 0.216 120.531 120.200 0.192 0.000 2.204 163 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 163 E C 2.251 178.925 176.600 0.124 0.000 0.989 163 E CA 0.512 57.002 56.400 0.150 0.000 0.824 163 E CB 0.021 29.794 29.700 0.122 0.000 0.756 163 E HN 0.297 nan 8.360 nan 0.000 0.477 164 V N 1.055 121.035 119.914 0.110 0.000 2.379 164 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 164 V C 2.422 178.587 176.094 0.118 0.000 1.044 164 V CA 1.091 63.450 62.300 0.099 0.000 1.036 164 V CB -0.391 31.481 31.823 0.082 0.000 0.664 164 V HN 0.173 nan 8.190 nan 0.000 0.453 165 L N 0.558 121.867 121.223 0.142 0.000 2.046 165 L HA 0.092 4.431 4.340 -0.000 0.000 0.208 165 L C 1.260 178.222 176.870 0.154 0.000 1.077 165 L CA 2.182 57.118 54.840 0.160 0.000 0.747 165 L CB -0.331 41.834 42.059 0.177 0.000 0.896 165 L HN 0.258 nan 8.230 nan 0.000 0.432 166 A N -0.694 122.229 122.820 0.173 0.000 3.082 166 A HA 0.576 4.896 4.320 -0.000 0.000 0.328 166 A C -2.561 175.108 177.584 0.142 0.000 1.089 166 A CA -1.116 51.018 52.037 0.161 0.000 0.802 166 A CB -0.212 18.911 19.000 0.206 0.000 1.138 166 A HN 0.066 nan 8.150 nan 0.000 0.474 167 P HA 0.257 nan 4.420 nan 0.000 0.262 167 P C 1.199 178.554 177.300 0.091 0.000 1.182 167 P CA 2.245 65.403 63.100 0.096 0.000 0.761 167 P CB 0.747 32.493 31.700 0.076 0.000 0.795 168 G N 2.465 111.321 108.800 0.093 0.000 2.157 168 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 168 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 168 G C 1.079 176.041 174.900 0.105 0.000 0.979 168 G CA 0.167 45.317 45.100 0.083 0.000 0.650 168 G HN 0.696 nan 8.290 nan 0.000 0.529 169 C N -0.517 118.870 119.300 0.145 0.000 2.437 169 C HA 0.428 4.888 4.460 -0.000 0.000 0.283 169 C C 2.381 177.536 174.990 0.275 0.000 1.424 169 C CA 1.052 60.188 59.018 0.196 0.000 1.782 169 C CB -1.140 26.732 27.740 0.221 0.000 1.833 169 C HN 0.458 nan 8.230 nan 0.000 0.532 170 L N 0.807 122.171 121.223 0.234 0.000 2.592 170 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 170 L C 2.103 179.095 176.870 0.203 0.000 1.127 170 L CA 0.847 55.872 54.840 0.309 0.000 0.884 170 L CB -0.669 41.517 42.059 0.213 0.000 1.065 170 L HN 0.266 nan 8.230 nan 0.000 0.457 171 D N 1.332 121.788 120.400 0.093 0.000 2.178 171 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 171 D C 2.109 178.361 176.300 -0.079 0.000 0.980 171 D CA 1.242 55.251 54.000 0.015 0.000 0.842 171 D CB 0.340 41.143 40.800 0.005 0.000 0.948 171 D HN 0.263 nan 8.370 nan 0.000 0.472 172 A N -0.956 121.723 122.820 -0.236 0.000 2.206 172 A HA 0.109 4.429 4.320 -0.000 0.000 0.211 172 A C 0.068 177.266 177.584 -0.643 0.000 1.158 172 A CA 0.144 51.870 52.037 -0.517 0.000 0.761 172 A CB -0.238 18.291 19.000 -0.786 0.000 0.801 172 A HN 0.200 nan 8.150 nan 0.000 0.473 173 F N -0.006 119.952 119.950 0.013 0.000 2.453 173 F HA 0.328 4.855 4.527 0.000 0.000 0.358 173 F C -1.702 174.105 175.800 0.012 0.000 1.129 173 F CA -2.526 55.480 58.000 0.010 0.000 1.200 173 F CB 1.325 40.334 39.000 0.015 0.000 1.431 173 F HN 0.015 nan 8.300 nan 0.000 0.503 174 P HA -0.148 nan 4.420 nan 0.000 0.217 174 P C 1.599 178.951 177.300 0.086 0.000 1.150 174 P CA 1.403 64.549 63.100 0.076 0.000 0.832 174 P CB 0.585 32.306 31.700 0.036 0.000 0.787 175 L N -1.123 120.152 121.223 0.088 0.000 2.056 175 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 175 L C 2.870 179.785 176.870 0.074 0.000 1.078 175 L CA 1.150 56.024 54.840 0.057 0.000 0.749 175 L CB -1.104 40.966 42.059 0.018 0.000 0.901 175 L HN -0.113 nan 8.230 nan 0.000 0.433 176 L N -0.913 120.360 121.223 0.083 0.000 2.083 176 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 176 L C 2.851 179.819 176.870 0.163 0.000 1.083 176 L CA 1.095 55.986 54.840 0.085 0.000 0.752 176 L CB -0.481 41.605 42.059 0.046 0.000 0.899 176 L HN 0.214 nan 8.230 nan 0.000 0.433 177 S N -0.539 115.252 115.700 0.151 0.000 2.356 177 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 177 S C 2.099 176.760 174.600 0.101 0.000 1.032 177 S CA 1.303 59.577 58.200 0.123 0.000 1.005 177 S CB -0.083 63.179 63.200 0.104 0.000 0.867 177 S HN 0.468 nan 8.310 nan 0.000 0.449 178 A N -0.279 122.597 122.820 0.095 0.000 1.930 178 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 178 A C 1.953 179.583 177.584 0.077 0.000 1.175 178 A CA 1.505 53.581 52.037 0.065 0.000 0.627 178 A CB -0.973 18.054 19.000 0.045 0.000 0.815 178 A HN 0.733 nan 8.150 nan 0.000 0.443 179 Y N 0.590 120.870 120.300 -0.033 0.000 2.181 179 Y HA -0.182 4.368 4.550 -0.001 0.000 0.288 179 Y C 2.253 178.127 175.900 -0.043 0.000 1.146 179 Y CA 1.981 60.046 58.100 -0.057 0.000 1.164 179 Y CB -0.273 38.154 38.460 -0.055 0.000 0.982 179 Y HN 0.065 nan 8.280 nan 0.000 0.515 180 V N 0.182 120.140 119.914 0.072 0.000 2.343 180 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 180 V C 2.616 178.671 176.094 -0.065 0.000 1.051 180 V CA 1.967 64.251 62.300 -0.027 0.000 1.036 180 V CB -1.553 30.304 31.823 0.057 0.000 0.654 180 V HN 0.637 nan 8.190 nan 0.000 0.451 181 G N -0.511 108.275 108.800 -0.024 0.000 2.418 181 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 181 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 181 G C 1.732 176.596 174.900 -0.059 0.000 1.158 181 G CA 1.015 46.098 45.100 -0.028 0.000 0.771 181 G HN 0.441 nan 8.290 nan 0.000 0.545 182 R N -0.642 119.805 120.500 -0.087 0.000 2.066 182 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 182 R C 2.499 178.714 176.300 -0.142 0.000 1.131 182 R CA 0.910 56.945 56.100 -0.110 0.000 0.955 182 R CB -0.348 29.877 30.300 -0.125 0.000 0.851 182 R HN 0.284 nan 8.270 nan 0.000 0.432 183 L N 0.561 121.641 121.223 -0.239 0.000 2.046 183 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 183 L C 2.336 179.138 176.870 -0.114 0.000 1.077 183 L CA 1.655 56.361 54.840 -0.223 0.000 0.747 183 L CB -0.592 41.216 42.059 -0.418 0.000 0.896 183 L HN 0.111 nan 8.230 nan 0.000 0.432 184 S N -0.752 114.885 115.700 -0.104 0.000 2.442 184 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 184 S C 1.920 176.501 174.600 -0.032 0.000 1.007 184 S CA 0.928 59.094 58.200 -0.056 0.000 0.965 184 S CB -0.292 62.879 63.200 -0.049 0.000 0.773 184 S HN 0.484 nan 8.310 nan 0.000 0.504 185 A N 1.024 123.824 122.820 -0.035 0.000 2.218 185 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 185 A C 0.825 178.407 177.584 -0.004 0.000 1.168 185 A CA -0.199 51.827 52.037 -0.018 0.000 0.804 185 A CB -0.035 18.952 19.000 -0.022 0.000 0.834 185 A HN 0.332 nan 8.150 nan 0.000 0.482 186 R N 0.574 121.074 120.500 0.001 0.000 2.502 186 R HA 0.126 4.466 4.340 -0.000 0.000 0.292 186 R C -1.821 174.500 176.300 0.035 0.000 0.998 186 R CA -1.123 54.992 56.100 0.026 0.000 1.056 186 R CB 0.178 30.506 30.300 0.046 0.000 0.939 186 R HN 0.136 nan 8.270 nan 0.000 0.411 187 P HA -0.216 nan 4.420 nan 0.000 0.215 187 P C 0.470 177.799 177.300 0.048 0.000 1.157 187 P CA 1.455 64.576 63.100 0.035 0.000 0.874 187 P CB 0.244 31.963 31.700 0.032 0.000 0.790 188 K N -1.305 119.129 120.400 0.057 0.000 2.103 188 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 188 K C 1.942 178.605 176.600 0.105 0.000 1.052 188 K CA 0.800 57.130 56.287 0.073 0.000 0.945 188 K CB -0.710 31.826 32.500 0.061 0.000 0.722 188 K HN 0.033 nan 8.250 nan 0.000 0.443 189 L N 1.938 123.218 121.223 0.095 0.000 2.072 189 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 189 L C 2.176 179.107 176.870 0.102 0.000 1.079 189 L CA 1.777 56.691 54.840 0.123 0.000 0.752 189 L CB -0.456 41.667 42.059 0.106 0.000 0.906 189 L HN -0.003 nan 8.230 nan 0.000 0.436 190 K N -0.535 119.896 120.400 0.052 0.000 2.044 190 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 190 K C 1.981 178.592 176.600 0.018 0.000 1.049 190 K CA 1.774 58.071 56.287 0.016 0.000 0.927 190 K CB -0.315 32.193 32.500 0.012 0.000 0.713 190 K HN 0.423 nan 8.250 nan 0.000 0.443 191 A N 0.653 123.505 122.820 0.053 0.000 1.883 191 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 191 A C 2.050 179.680 177.584 0.076 0.000 1.186 191 A CA 1.590 53.662 52.037 0.057 0.000 0.624 191 A CB -0.894 18.150 19.000 0.072 0.000 0.822 191 A HN 0.571 nan 8.150 nan 0.000 0.444 192 F N 0.571 120.511 119.950 -0.017 0.000 2.134 192 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 192 F C 1.822 177.567 175.800 -0.092 0.000 1.097 192 F CA 1.644 59.639 58.000 -0.007 0.000 1.264 192 F CB -0.309 38.712 39.000 0.034 0.000 1.001 192 F HN 0.125 nan 8.300 nan 0.000 0.479 193 L N -0.077 120.958 121.223 -0.314 0.000 2.265 193 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 193 L C 2.506 179.177 176.870 -0.333 0.000 1.117 193 L CA 0.979 55.420 54.840 -0.665 0.000 0.782 193 L CB -0.924 40.878 42.059 -0.429 0.000 0.914 193 L HN 0.292 nan 8.230 nan 0.000 0.441 194 A N -0.701 122.021 122.820 -0.163 0.000 2.178 194 A HA 0.042 4.362 4.320 -0.000 0.000 0.211 194 A C 1.324 178.878 177.584 -0.051 0.000 1.157 194 A CA 0.388 52.386 52.037 -0.065 0.000 0.780 194 A CB -0.207 18.774 19.000 -0.032 0.000 0.828 194 A HN 0.404 nan 8.150 nan 0.000 0.476 195 S N -0.238 115.403 115.700 -0.099 0.000 2.592 195 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 195 S C -1.525 173.047 174.600 -0.047 0.000 1.326 195 S CA -0.953 57.209 58.200 -0.063 0.000 1.024 195 S CB 0.948 64.114 63.200 -0.057 0.000 0.921 195 S HN 0.095 nan 8.310 nan 0.000 0.527 196 P HA -0.201 nan 4.420 nan 0.000 0.217 196 P C 1.347 178.638 177.300 -0.016 0.000 1.148 196 P CA 1.689 64.780 63.100 -0.016 0.000 0.828 196 P CB -0.186 31.507 31.700 -0.011 0.000 0.783 197 E N -1.527 118.667 120.200 -0.011 0.000 2.268 197 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 197 E C 1.908 178.524 176.600 0.025 0.000 0.995 197 E CA 0.768 57.185 56.400 0.029 0.000 0.836 197 E CB -0.864 28.884 29.700 0.081 0.000 0.763 197 E HN 0.273 nan 8.360 nan 0.000 0.491 198 Y N 0.993 121.139 120.300 -0.257 0.000 2.266 198 Y HA 0.039 4.589 4.550 0.000 0.000 0.294 198 Y C 2.221 178.030 175.900 -0.151 0.000 1.127 198 Y CA 0.853 58.770 58.100 -0.305 0.000 1.140 198 Y CB -0.033 37.985 38.460 -0.738 0.000 1.071 198 Y HN -0.125 nan 8.280 nan 0.000 0.525 199 V N 1.323 121.246 119.914 0.015 0.000 2.490 199 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 199 V C 1.125 177.174 176.094 -0.074 0.000 1.061 199 V CA 2.331 64.625 62.300 -0.011 0.000 1.064 199 V CB -0.764 31.088 31.823 0.048 0.000 0.670 199 V HN 0.475 nan 8.190 nan 0.000 0.461 200 N N -0.479 118.185 118.700 -0.061 0.000 2.383 200 N HA 0.185 4.925 4.740 -0.000 0.000 0.192 200 N C 0.065 175.540 175.510 -0.058 0.000 1.141 200 N CA -0.151 52.870 53.050 -0.048 0.000 0.851 200 N CB 0.221 38.693 38.487 -0.024 0.000 0.976 200 N HN 0.380 nan 8.380 nan 0.000 0.465 201 L N 1.829 122.994 121.223 -0.098 0.000 2.334 201 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 201 L C -2.041 174.761 176.870 -0.113 0.000 1.036 201 L CA -2.010 52.778 54.840 -0.086 0.000 0.807 201 L CB 1.057 43.072 42.059 -0.072 0.000 1.231 201 L HN -0.139 nan 8.230 nan 0.000 0.438 202 P HA 0.198 nan 4.420 nan 0.000 0.276 202 P C 0.791 178.050 177.300 -0.068 0.000 1.244 202 P CA -0.374 62.682 63.100 -0.072 0.000 0.801 202 P CB 1.479 33.144 31.700 -0.058 0.000 1.006 203 I N -0.027 120.510 120.570 -0.056 0.000 2.142 203 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 203 I C 1.151 177.288 176.117 0.033 0.000 1.078 203 I CA 1.558 62.850 61.300 -0.014 0.000 1.343 203 I CB -0.388 37.626 38.000 0.024 0.000 1.046 203 I HN 0.381 nan 8.210 nan 0.000 0.405 204 N N -0.161 118.546 118.700 0.012 0.000 2.453 204 N HA 0.255 4.995 4.740 -0.000 0.000 0.290 204 N C 0.601 176.075 175.510 -0.059 0.000 1.250 204 N CA -0.040 53.010 53.050 0.001 0.000 0.815 204 N CB 1.440 39.925 38.487 -0.004 0.000 1.381 204 N HN 0.016 nan 8.380 nan 0.000 0.510 205 G N -0.389 108.353 108.800 -0.097 0.000 2.623 205 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 205 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 205 G C 0.717 175.536 174.900 -0.135 0.000 1.138 205 G CA 0.203 45.217 45.100 -0.143 0.000 0.794 205 G HN 0.788 nan 8.290 nan 0.000 0.535 206 N N -1.220 117.401 118.700 -0.132 0.000 2.235 206 N HA 0.311 5.051 4.740 -0.000 0.000 0.209 206 N C 1.444 176.868 175.510 -0.143 0.000 1.122 206 N CA 0.442 53.412 53.050 -0.133 0.000 0.845 206 N CB 0.342 38.747 38.487 -0.137 0.000 1.004 206 N HN 0.180 nan 8.380 nan 0.000 0.499 207 G N 0.655 109.375 108.800 -0.134 0.000 2.205 207 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 207 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 207 G C -0.149 174.638 174.900 -0.188 0.000 0.980 207 G CA 0.185 45.203 45.100 -0.136 0.000 0.632 207 G HN 0.423 nan 8.290 nan 0.000 0.533 208 K N 0.629 120.874 120.400 -0.259 0.000 2.098 208 K HA 0.663 4.982 4.320 -0.000 0.000 0.258 208 K C 0.465 176.898 176.600 -0.278 0.000 0.973 208 K CA -0.133 55.895 56.287 -0.432 0.000 0.898 208 K CB 1.194 33.254 32.500 -0.735 0.000 1.057 208 K HN 0.692 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.662 119.800 -0.231 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 209 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481