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 3ks0_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNKRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWDSNHLVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS PA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.021 176.000 0.036 0.000 1.003 1 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 A N 1.551 124.397 122.820 0.043 0.000 2.366 2 A HA 0.607 4.927 4.320 -0.000 0.000 0.249 2 A C -0.269 177.323 177.584 0.013 0.000 1.084 2 A CA -0.206 51.847 52.037 0.027 0.000 0.794 2 A CB 0.645 19.662 19.000 0.029 0.000 1.034 2 A HN 0.306 nan 8.150 nan 0.000 0.491 3 V N 2.299 122.221 119.914 0.014 0.000 2.384 3 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 3 V C -0.214 175.888 176.094 0.014 0.000 1.020 3 V CA -0.432 61.876 62.300 0.013 0.000 0.850 3 V CB 1.370 33.203 31.823 0.017 0.000 0.987 3 V HN 0.620 nan 8.190 nan 0.000 0.436 4 V N 4.377 124.299 119.914 0.013 0.000 2.439 4 V HA 0.545 4.665 4.120 -0.000 0.000 0.282 4 V C 0.402 176.516 176.094 0.033 0.000 1.039 4 V CA -0.134 62.172 62.300 0.009 0.000 0.913 4 V CB 1.746 33.559 31.823 -0.017 0.000 0.983 4 V HN 0.948 nan 8.190 nan 0.000 0.460 5 T N 5.278 119.852 114.554 0.035 0.000 2.848 5 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 5 T C -0.809 173.928 174.700 0.062 0.000 0.995 5 T CA -0.583 61.546 62.100 0.049 0.000 0.970 5 T CB 1.474 70.367 68.868 0.042 0.000 0.976 5 T HN 0.899 nan 8.240 nan 0.000 0.441 6 Q N 2.553 122.399 119.800 0.076 0.000 2.501 6 Q HA 0.601 4.941 4.340 -0.000 0.000 0.288 6 Q C -1.209 174.839 176.000 0.081 0.000 1.051 6 Q CA -1.153 54.709 55.803 0.097 0.000 0.788 6 Q CB 1.271 30.090 28.738 0.134 0.000 1.469 6 Q HN 0.500 nan 8.270 nan 0.000 0.416 7 E N 1.017 121.265 120.200 0.082 0.000 2.529 7 E HA -0.077 4.273 4.350 -0.000 0.000 0.259 7 E C 0.669 177.294 176.600 0.041 0.000 0.966 7 E CA 0.754 57.185 56.400 0.051 0.000 0.937 7 E CB 0.915 30.640 29.700 0.042 0.000 0.923 7 E HN 0.705 nan 8.360 nan 0.000 0.468 8 S N 2.733 118.448 115.700 0.025 0.000 2.359 8 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 8 S C 0.469 175.072 174.600 0.005 0.000 1.039 8 S CA 1.280 59.489 58.200 0.015 0.000 1.042 8 S CB 0.059 63.261 63.200 0.004 0.000 0.915 8 S HN 0.667 nan 8.310 nan 0.000 0.439 9 A N -0.721 122.096 122.820 -0.005 0.000 2.590 9 A HA 0.646 4.966 4.320 -0.000 0.000 0.294 9 A C -1.780 175.785 177.584 -0.030 0.000 1.046 9 A CA -0.807 51.219 52.037 -0.019 0.000 0.684 9 A CB 0.702 19.680 19.000 -0.037 0.000 1.279 9 A HN 0.384 nan 8.150 nan 0.000 0.415 10 L N 0.765 121.965 121.223 -0.038 0.000 2.445 10 L HA 0.662 5.002 4.340 -0.000 0.000 0.262 10 L C -0.627 176.207 176.870 -0.061 0.000 0.974 10 L CA -0.678 54.131 54.840 -0.051 0.000 0.822 10 L CB 2.759 44.786 42.059 -0.053 0.000 1.339 10 L HN 0.756 nan 8.230 nan 0.000 0.409 11 T N 0.446 114.956 114.554 -0.073 0.000 2.823 11 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 11 T C -0.319 174.341 174.700 -0.067 0.000 0.998 11 T CA -0.361 61.689 62.100 -0.083 0.000 0.994 11 T CB 2.141 70.943 68.868 -0.110 0.000 0.960 11 T HN 0.644 nan 8.240 nan 0.000 0.448 12 T N 1.099 115.620 114.554 -0.055 0.000 2.787 12 T HA 0.665 5.015 4.350 -0.000 0.000 0.297 12 T C -1.074 173.613 174.700 -0.022 0.000 1.221 12 T CA -0.505 61.568 62.100 -0.045 0.000 1.006 12 T CB 1.494 70.328 68.868 -0.057 0.000 1.328 12 T HN 0.513 nan 8.240 nan 0.000 0.509 13 S N 1.971 117.660 115.700 -0.017 0.000 2.648 13 S HA 0.737 5.207 4.470 -0.000 0.000 0.305 13 S C -2.706 171.892 174.600 -0.003 0.000 1.094 13 S CA -1.165 57.037 58.200 0.004 0.000 0.983 13 S CB 1.530 64.733 63.200 0.005 0.000 1.101 13 S HN 0.603 nan 8.310 nan 0.000 0.514 14 P HA 0.261 nan 4.420 nan 0.000 0.268 14 P C 0.983 178.271 177.300 -0.019 0.000 1.208 14 P CA 0.844 63.941 63.100 -0.004 0.000 0.777 14 P CB 0.161 31.866 31.700 0.008 0.000 0.875 15 G N 0.029 108.810 108.800 -0.033 0.000 2.304 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 15 G C 0.170 175.039 174.900 -0.051 0.000 1.014 15 G CA -0.124 44.953 45.100 -0.039 0.000 0.619 15 G HN 0.541 nan 8.290 nan 0.000 0.525 16 E N 1.116 121.285 120.200 -0.053 0.000 2.373 16 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 16 E C 0.046 176.596 176.600 -0.084 0.000 1.073 16 E CA 0.037 56.402 56.400 -0.059 0.000 0.894 16 E CB 0.757 30.427 29.700 -0.050 0.000 1.008 16 E HN 0.155 nan 8.360 nan 0.000 0.420 17 T N 1.246 115.750 114.554 -0.083 0.000 2.771 17 T HA 0.321 4.671 4.350 -0.000 0.000 0.291 17 T C -0.382 174.253 174.700 -0.108 0.000 0.954 17 T CA -0.354 61.684 62.100 -0.104 0.000 1.045 17 T CB 0.731 69.546 68.868 -0.088 0.000 0.917 17 T HN 0.180 nan 8.240 nan 0.000 0.484 18 V N 4.106 123.936 119.914 -0.141 0.000 2.680 18 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 18 V C -0.513 175.483 176.094 -0.163 0.000 1.052 18 V CA -0.354 61.862 62.300 -0.140 0.000 0.908 18 V CB 2.440 34.175 31.823 -0.147 0.000 1.001 18 V HN 0.911 nan 8.190 nan 0.000 0.431 19 T N 7.557 122.030 114.554 -0.134 0.000 2.792 19 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 19 T C -0.842 173.782 174.700 -0.128 0.000 0.990 19 T CA -0.190 61.827 62.100 -0.139 0.000 0.960 19 T CB 1.120 69.935 68.868 -0.090 0.000 0.939 19 T HN 0.443 nan 8.240 nan 0.000 0.439 20 L N 3.740 124.851 121.223 -0.188 0.000 2.317 20 L HA 0.664 5.003 4.340 -0.000 0.000 0.281 20 L C 0.896 177.788 176.870 0.037 0.000 1.024 20 L CA -0.348 54.430 54.840 -0.104 0.000 0.810 20 L CB 1.784 43.712 42.059 -0.218 0.000 1.240 20 L HN 0.799 nan 8.230 nan 0.000 0.427 21 T N -1.341 113.340 114.554 0.213 0.000 2.926 21 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 21 T C -0.834 174.093 174.700 0.378 0.000 1.054 21 T CA -0.810 61.469 62.100 0.298 0.000 1.015 21 T CB 1.797 70.758 68.868 0.155 0.000 1.167 21 T HN 0.615 nan 8.240 nan 0.000 0.526 22 c N 1.416 120.183 118.600 0.279 0.000 2.607 22 c HA 0.758 5.328 4.570 -0.000 0.000 0.350 22 c C -0.559 173.574 174.090 0.073 0.000 1.101 22 c CA -0.578 55.827 56.329 0.125 0.000 1.282 22 c CB 0.387 42.867 42.510 -0.050 0.000 1.825 22 c HN 1.125 nan 8.230 nan 0.000 0.460 23 R N 3.329 123.859 120.500 0.049 0.000 2.562 23 R HA 0.696 5.036 4.340 -0.000 0.000 0.298 23 R C -0.151 176.163 176.300 0.023 0.000 0.961 23 R CA -0.019 56.105 56.100 0.040 0.000 0.881 23 R CB 1.838 32.165 30.300 0.044 0.000 1.159 23 R HN 0.866 nan 8.270 nan 0.000 0.450 24 S N 1.492 117.205 115.700 0.021 0.000 2.585 24 S HA 0.084 4.553 4.470 -0.000 0.000 0.277 24 S C 1.124 175.736 174.600 0.021 0.000 1.241 24 S CA -0.140 58.070 58.200 0.017 0.000 1.041 24 S CB 1.784 64.995 63.200 0.018 0.000 0.987 24 S HN 0.751 nan 8.310 nan 0.000 0.512 25 S N 2.207 117.919 115.700 0.020 0.000 2.402 25 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 25 S C 1.711 176.323 174.600 0.021 0.000 1.021 25 S CA 1.361 59.573 58.200 0.021 0.000 0.974 25 S CB -1.505 61.707 63.200 0.019 0.000 0.800 25 S HN 0.972 nan 8.310 nan 0.000 0.484 26 T N -1.649 112.919 114.554 0.022 0.000 2.937 26 T HA 0.516 4.866 4.350 -0.000 0.000 0.260 26 T C 1.080 175.793 174.700 0.022 0.000 1.051 26 T CA 0.583 62.697 62.100 0.022 0.000 1.141 26 T CB -0.388 68.496 68.868 0.026 0.000 0.879 26 T HN 0.710 nan 8.240 nan 0.000 0.459 27 G N 0.318 109.131 108.800 0.023 0.000 2.664 27 G HA2 0.606 4.566 3.960 -0.000 0.000 0.303 27 G HA3 0.606 4.566 3.960 -0.000 0.000 0.303 27 G C -1.340 173.573 174.900 0.023 0.000 1.243 27 G CA -0.539 44.574 45.100 0.021 0.000 0.826 27 G HN 0.468 nan 8.290 nan 0.000 0.498 28 A N -0.957 121.876 122.820 0.022 0.000 2.332 28 A HA 0.599 4.919 4.320 -0.000 0.000 0.258 28 A C -0.050 177.549 177.584 0.026 0.000 1.087 28 A CA -0.185 51.867 52.037 0.024 0.000 0.802 28 A CB 0.744 19.756 19.000 0.020 0.000 1.042 28 A HN 1.187 nan 8.150 nan 0.000 0.489 29 V N 2.418 122.350 119.914 0.030 0.000 2.348 29 V HA 0.412 4.532 4.120 -0.000 0.000 0.270 29 V C 0.882 176.989 176.094 0.022 0.000 1.037 29 V CA 0.255 62.574 62.300 0.031 0.000 0.872 29 V CB 0.538 32.387 31.823 0.043 0.000 1.002 29 V HN 1.150 nan 8.190 nan 0.000 0.464 30 T N 0.690 115.249 114.554 0.009 0.000 2.910 30 T HA 0.183 4.533 4.350 -0.000 0.000 0.279 30 T C 1.334 176.003 174.700 -0.053 0.000 0.989 30 T CA 0.280 62.371 62.100 -0.015 0.000 0.968 30 T CB 1.472 70.328 68.868 -0.020 0.000 1.135 30 T HN 0.491 nan 8.240 nan 0.000 0.562 31 T N -0.089 114.402 114.554 -0.105 0.000 2.929 31 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 31 T C 1.848 176.282 174.700 -0.444 0.000 1.085 31 T CA 1.722 63.682 62.100 -0.233 0.000 1.125 31 T CB -1.148 67.578 68.868 -0.237 0.000 0.874 31 T HN 0.605 nan 8.240 nan 0.000 0.494 32 S N 1.386 116.942 115.700 -0.241 0.000 2.469 32 S HA -0.044 4.426 4.470 -0.000 0.000 0.238 32 S C 1.611 176.273 174.600 0.104 0.000 0.998 32 S CA 1.095 59.228 58.200 -0.112 0.000 0.957 32 S CB -0.435 62.769 63.200 0.007 0.000 0.764 32 S HN 0.728 nan 8.310 nan 0.000 0.514 33 N N 0.161 118.905 118.700 0.074 0.000 2.467 33 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 33 N C -0.699 175.042 175.510 0.385 0.000 1.106 33 N CA -0.020 53.164 53.050 0.223 0.000 0.892 33 N CB -0.286 38.275 38.487 0.123 0.000 0.969 33 N HN 0.263 nan 8.380 nan 0.000 0.454 34 Y N -0.178 120.198 120.300 0.127 0.000 2.981 34 Y HA -0.300 4.250 4.550 -0.000 0.000 0.204 34 Y C 0.729 176.755 175.900 0.210 0.000 1.265 34 Y CA -0.214 57.978 58.100 0.154 0.000 0.941 34 Y CB -2.358 36.153 38.460 0.084 0.000 1.254 34 Y HN 0.095 nan 8.280 nan 0.000 0.469 35 A N 1.150 124.086 122.820 0.193 0.000 2.586 35 A HA 0.252 4.572 4.320 -0.000 0.000 0.231 35 A C 0.551 178.207 177.584 0.120 0.000 1.055 35 A CA 0.908 52.997 52.037 0.088 0.000 0.756 35 A CB 0.181 19.234 19.000 0.089 0.000 0.988 35 A HN 0.729 nan 8.150 nan 0.000 0.509 36 N N -0.031 118.627 118.700 -0.069 0.000 2.324 36 N HA 0.570 5.310 4.740 -0.000 0.000 0.285 36 N C -1.973 173.480 175.510 -0.096 0.000 1.076 36 N CA -0.562 52.509 53.050 0.036 0.000 0.864 36 N CB 1.094 39.597 38.487 0.026 0.000 1.632 36 N HN 0.640 nan 8.380 nan 0.000 0.478 37 W N 3.410 124.823 121.300 0.189 0.000 2.619 37 W HA 0.527 5.187 4.660 -0.000 0.000 0.327 37 W C -0.626 176.033 176.519 0.234 0.000 1.027 37 W CA -0.762 56.722 57.345 0.232 0.000 1.233 37 W CB 1.497 31.079 29.460 0.203 0.000 1.370 37 W HN 0.252 nan 8.180 nan 0.000 0.453 38 V N 0.952 121.170 119.914 0.506 0.000 2.715 38 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 38 V C -0.590 175.675 176.094 0.287 0.000 1.054 38 V CA -1.009 61.520 62.300 0.382 0.000 0.928 38 V CB 1.841 33.920 31.823 0.428 0.000 1.007 38 V HN 0.605 nan 8.190 nan 0.000 0.437 39 Q N 2.280 122.115 119.800 0.058 0.000 2.274 39 Q HA 0.463 4.803 4.340 -0.000 0.000 0.260 39 Q C -0.989 174.830 176.000 -0.302 0.000 0.974 39 Q CA -0.461 55.171 55.803 -0.286 0.000 0.876 39 Q CB 1.776 30.270 28.738 -0.407 0.000 1.297 39 Q HN 0.986 nan 8.270 nan 0.000 0.446 40 E N 4.101 124.028 120.200 -0.456 0.000 2.216 40 E HA 0.276 4.626 4.350 -0.000 0.000 0.260 40 E C -1.227 175.136 176.600 -0.396 0.000 0.880 40 E CA -0.565 55.470 56.400 -0.608 0.000 0.765 40 E CB 1.061 30.280 29.700 -0.801 0.000 1.174 40 E HN 0.421 nan 8.360 nan 0.000 0.417 41 K N 3.815 124.032 120.400 -0.305 0.000 2.123 41 K HA 0.485 4.805 4.320 -0.000 0.000 0.248 41 K C -2.380 174.145 176.600 -0.125 0.000 0.969 41 K CA -2.128 54.062 56.287 -0.162 0.000 0.882 41 K CB 1.235 33.671 32.500 -0.107 0.000 1.080 41 K HN 0.436 nan 8.250 nan 0.000 0.441 42 P HA -0.064 nan 4.420 nan 0.000 0.267 42 P C -0.789 176.460 177.300 -0.085 0.000 1.201 42 P CA 0.432 63.491 63.100 -0.068 0.000 0.775 42 P CB 0.178 31.847 31.700 -0.052 0.000 0.854 43 D N 0.471 120.789 120.400 -0.138 0.000 2.737 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.243 43 D C -0.055 176.220 176.300 -0.042 0.000 1.109 43 D CA 0.693 54.593 54.000 -0.165 0.000 0.702 43 D CB -2.146 38.605 40.800 -0.082 0.000 1.068 43 D HN 0.569 nan 8.370 nan 0.000 0.432 44 H N -2.456 116.636 119.070 0.037 0.000 2.731 44 H HA -0.227 4.329 4.556 -0.000 0.000 0.305 44 H C 0.662 176.078 175.328 0.147 0.000 1.132 44 H CA 0.745 56.870 56.048 0.127 0.000 1.148 44 H CB -1.630 28.221 29.762 0.149 0.000 1.379 44 H HN 0.436 nan 8.280 nan 0.000 0.398 45 L N 1.121 122.386 121.223 0.070 0.000 2.358 45 L HA 0.227 4.567 4.340 -0.000 0.000 0.274 45 L C 0.154 176.977 176.870 -0.077 0.000 1.136 45 L CA -0.182 54.680 54.840 0.037 0.000 0.970 45 L CB -0.140 41.912 42.059 -0.012 0.000 1.314 45 L HN -0.034 nan 8.230 nan 0.000 0.427 46 F N 1.157 121.128 119.950 0.035 0.000 2.384 46 F HA 0.455 4.982 4.527 -0.000 0.000 0.338 46 F C 0.763 176.572 175.800 0.015 0.000 1.103 46 F CA -0.226 57.788 58.000 0.023 0.000 1.157 46 F CB 1.587 40.594 39.000 0.013 0.000 1.167 46 F HN 0.134 nan 8.300 nan 0.000 0.529 47 T N 1.707 116.351 114.554 0.151 0.000 3.109 47 T HA 0.444 4.794 4.350 -0.000 0.000 0.311 47 T C -0.060 174.699 174.700 0.097 0.000 1.011 47 T CA -0.922 61.228 62.100 0.083 0.000 1.026 47 T CB 1.363 70.229 68.868 -0.004 0.000 1.047 47 T HN 0.863 nan 8.240 nan 0.000 0.448 48 G N 1.970 110.838 108.800 0.113 0.000 2.378 48 G HA2 0.463 4.423 3.960 -0.000 0.000 0.255 48 G HA3 0.463 4.423 3.960 -0.000 0.000 0.255 48 G C 0.314 175.263 174.900 0.083 0.000 1.270 48 G CA -0.270 44.911 45.100 0.136 0.000 0.876 48 G HN 0.525 nan 8.290 nan 0.000 0.521 49 L N 2.379 123.670 121.223 0.113 0.000 2.356 49 L HA 0.443 4.783 4.340 -0.000 0.000 0.193 49 L C 0.804 177.748 176.870 0.122 0.000 1.087 49 L CA 0.779 55.642 54.840 0.038 0.000 0.817 49 L CB -0.166 41.885 42.059 -0.014 0.000 1.035 49 L HN 0.342 nan 8.230 nan 0.000 0.482 50 I N -1.204 119.514 120.570 0.247 0.000 2.647 50 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 50 I C -0.026 176.269 176.117 0.297 0.000 1.078 50 I CA -0.338 61.124 61.300 0.270 0.000 1.048 50 I CB 1.292 39.495 38.000 0.339 0.000 1.239 50 I HN 0.141 nan 8.210 nan 0.000 0.421 51 G N 1.437 110.381 108.800 0.241 0.000 2.733 51 G HA2 0.549 4.509 3.960 -0.000 0.000 0.288 51 G HA3 0.549 4.509 3.960 -0.000 0.000 0.288 51 G C 0.236 175.278 174.900 0.237 0.000 1.373 51 G CA -0.312 44.932 45.100 0.239 0.000 0.895 51 G HN 1.022 nan 8.290 nan 0.000 0.479 52 G N -0.692 108.280 108.800 0.286 0.000 2.390 52 G HA2 0.030 3.990 3.960 -0.000 0.000 0.299 52 G HA3 0.030 3.990 3.960 -0.000 0.000 0.299 52 G C 1.131 176.117 174.900 0.144 0.000 1.002 52 G CA 1.475 46.741 45.100 0.276 0.000 0.979 52 G HN 2.036 nan 8.290 nan 0.000 0.513 53 T N -1.666 112.990 114.554 0.171 0.000 12.892 53 T HA -0.384 3.966 4.350 -0.000 0.000 0.418 53 T C 1.101 175.918 174.700 0.195 0.000 1.450 53 T CA 2.453 64.651 62.100 0.164 0.000 2.382 53 T CB -1.200 67.703 68.868 0.059 0.000 2.816 53 T HN 2.041 nan 8.240 nan 0.000 0.702 54 N N 0.905 119.689 118.700 0.139 0.000 2.646 54 N HA 0.395 5.135 4.740 -0.000 0.000 0.296 54 N C -1.172 174.401 175.510 0.104 0.000 1.886 54 N CA -0.437 52.682 53.050 0.115 0.000 0.855 54 N CB 0.806 39.338 38.487 0.075 0.000 1.336 54 N HN 0.452 nan 8.380 nan 0.000 0.496 55 K N 0.882 121.359 120.400 0.128 0.000 2.572 55 K HA 0.363 4.682 4.320 -0.000 0.000 0.244 55 K C -0.468 176.201 176.600 0.116 0.000 0.965 55 K CA -0.399 55.954 56.287 0.111 0.000 0.943 55 K CB 1.529 34.097 32.500 0.115 0.000 1.154 55 K HN 0.123 nan 8.250 nan 0.000 0.447 56 R N 1.830 122.389 120.500 0.099 0.000 2.489 56 R HA 0.171 4.511 4.340 -0.000 0.000 0.287 56 R C -0.031 176.319 176.300 0.085 0.000 1.053 56 R CA -0.092 56.066 56.100 0.095 0.000 1.036 56 R CB 0.772 31.126 30.300 0.091 0.000 0.966 56 R HN 0.599 nan 8.270 nan 0.000 0.432 57 A N 5.952 128.820 122.820 0.081 0.000 2.386 57 A HA 0.288 4.608 4.320 -0.000 0.000 0.248 57 A C -1.966 175.652 177.584 0.058 0.000 1.082 57 A CA -1.302 50.778 52.037 0.071 0.000 0.789 57 A CB -0.118 18.925 19.000 0.070 0.000 1.025 57 A HN 0.452 nan 8.150 nan 0.000 0.490 58 P HA 0.245 nan 4.420 nan 0.000 0.266 58 P C 0.897 178.224 177.300 0.045 0.000 1.195 58 P CA 1.677 64.805 63.100 0.047 0.000 0.768 58 P CB 0.507 32.232 31.700 0.042 0.000 0.838 59 G N 0.900 109.728 108.800 0.046 0.000 2.148 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 59 G C -0.074 174.856 174.900 0.051 0.000 0.981 59 G CA -0.094 45.034 45.100 0.046 0.000 0.670 59 G HN 0.520 nan 8.290 nan 0.000 0.528 60 V N 1.435 121.383 119.914 0.056 0.000 2.394 60 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 60 V C -1.361 174.816 176.094 0.137 0.000 1.031 60 V CA -1.750 60.589 62.300 0.065 0.000 0.881 60 V CB 1.487 33.317 31.823 0.011 0.000 0.982 60 V HN 0.097 nan 8.190 nan 0.000 0.451 61 P HA -0.048 nan 4.420 nan 0.000 0.263 61 P C 0.661 178.103 177.300 0.237 0.000 1.168 61 P CA 0.398 63.637 63.100 0.232 0.000 0.759 61 P CB 0.604 32.498 31.700 0.325 0.000 0.782 62 A N 4.621 127.517 122.820 0.126 0.000 2.172 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 62 A C 1.782 179.393 177.584 0.045 0.000 1.154 62 A CA 1.080 53.169 52.037 0.088 0.000 0.701 62 A CB -0.769 18.260 19.000 0.049 0.000 0.789 62 A HN 0.674 nan 8.150 nan 0.000 0.465 63 R N -1.732 118.761 120.500 -0.011 0.000 2.339 63 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 63 R C -0.783 175.343 176.300 -0.290 0.000 1.018 63 R CA 0.219 56.219 56.100 -0.166 0.000 1.036 63 R CB -0.506 29.641 30.300 -0.256 0.000 0.899 63 R HN 0.336 nan 8.270 nan 0.000 0.473 64 F N 1.726 121.662 119.950 -0.023 0.000 2.411 64 F HA 0.326 4.853 4.527 -0.000 0.000 0.352 64 F C 0.264 176.033 175.800 -0.052 0.000 1.123 64 F CA -0.613 57.359 58.000 -0.046 0.000 1.044 64 F CB 1.746 40.743 39.000 -0.005 0.000 1.135 64 F HN 0.069 nan 8.300 nan 0.000 0.461 65 S N 1.718 117.455 115.700 0.062 0.000 2.599 65 S HA 0.951 5.421 4.470 -0.000 0.000 0.287 65 S C -0.536 174.039 174.600 -0.042 0.000 1.105 65 S CA -0.898 57.315 58.200 0.022 0.000 0.899 65 S CB 1.891 65.090 63.200 -0.001 0.000 1.100 65 S HN 0.807 nan 8.310 nan 0.000 0.482 66 G N 0.169 108.969 108.800 0.001 0.000 2.481 66 G HA2 0.755 4.715 3.960 -0.000 0.000 0.315 66 G HA3 0.755 4.715 3.960 -0.000 0.000 0.315 66 G C -0.729 174.200 174.900 0.049 0.000 1.231 66 G CA -0.528 44.579 45.100 0.010 0.000 0.968 66 G HN 1.607 nan 8.290 nan 0.000 0.482 67 S N -0.437 115.306 115.700 0.073 0.000 2.636 67 S HA 0.590 5.060 4.470 -0.000 0.000 0.268 67 S C -1.295 173.359 174.600 0.091 0.000 1.159 67 S CA -0.946 57.293 58.200 0.065 0.000 0.815 67 S CB 1.042 64.259 63.200 0.029 0.000 1.130 67 S HN 0.586 nan 8.310 nan 0.000 0.471 68 L N 1.256 122.517 121.223 0.063 0.000 2.272 68 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 68 L C -1.009 175.889 176.870 0.047 0.000 1.032 68 L CA -0.513 54.365 54.840 0.063 0.000 0.810 68 L CB 0.959 43.042 42.059 0.040 0.000 1.205 68 L HN 0.606 nan 8.230 nan 0.000 0.422 69 I N 3.409 124.013 120.570 0.056 0.000 2.464 69 I HA 0.393 4.563 4.170 -0.000 0.000 0.277 69 I C 0.869 177.009 176.117 0.038 0.000 1.040 69 I CA 0.097 61.421 61.300 0.040 0.000 1.153 69 I CB 1.241 39.263 38.000 0.036 0.000 1.274 69 I HN 0.891 nan 8.210 nan 0.000 0.469 70 G N 5.638 114.455 108.800 0.028 0.000 2.543 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.286 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.286 70 G C 0.351 175.269 174.900 0.029 0.000 1.153 70 G CA 0.288 45.404 45.100 0.025 0.000 0.968 70 G HN 0.532 nan 8.290 nan 0.000 0.544 71 D N 2.276 122.695 120.400 0.032 0.000 2.395 71 D HA 0.385 5.025 4.640 -0.000 0.000 0.226 71 D C 0.712 177.039 176.300 0.045 0.000 1.146 71 D CA 0.859 54.879 54.000 0.033 0.000 0.830 71 D CB 0.356 41.173 40.800 0.028 0.000 0.958 71 D HN 0.622 nan 8.370 nan 0.000 0.501 72 K N -0.946 119.490 120.400 0.059 0.000 2.509 72 K HA 0.769 5.089 4.320 -0.000 0.000 0.266 72 K C -0.728 175.943 176.600 0.119 0.000 0.987 72 K CA -1.030 55.307 56.287 0.083 0.000 0.868 72 K CB 0.991 33.547 32.500 0.093 0.000 1.421 72 K HN -0.150 nan 8.250 nan 0.000 0.444 73 A N 0.424 123.340 122.820 0.161 0.000 2.304 73 A HA 0.786 5.106 4.320 -0.000 0.000 0.271 73 A C -0.566 177.256 177.584 0.397 0.000 1.091 73 A CA -0.014 52.180 52.037 0.261 0.000 0.812 73 A CB 0.274 19.439 19.000 0.276 0.000 1.056 73 A HN 0.906 nan 8.150 nan 0.000 0.489 74 A N 0.481 123.538 122.820 0.396 0.000 2.486 74 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 74 A C -1.294 176.223 177.584 -0.113 0.000 1.048 74 A CA -0.423 51.741 52.037 0.212 0.000 0.696 74 A CB 1.240 20.284 19.000 0.074 0.000 1.278 74 A HN 1.648 nan 8.150 nan 0.000 0.405 75 L N 1.721 122.562 121.223 -0.636 0.000 2.305 75 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 75 L C -0.496 176.100 176.870 -0.458 0.000 1.013 75 L CA 0.356 54.661 54.840 -0.890 0.000 0.819 75 L CB 1.777 42.775 42.059 -1.768 0.000 1.227 75 L HN 0.607 nan 8.230 nan 0.000 0.417 76 T N 6.596 120.977 114.554 -0.289 0.000 2.779 76 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 76 T C -0.076 174.489 174.700 -0.225 0.000 0.987 76 T CA -0.103 61.869 62.100 -0.213 0.000 0.966 76 T CB 0.708 69.492 68.868 -0.140 0.000 0.933 76 T HN 0.428 nan 8.240 nan 0.000 0.442 77 I N 3.232 123.635 120.570 -0.279 0.000 2.330 77 I HA 0.294 4.463 4.170 -0.000 0.000 0.289 77 I C 0.143 176.095 176.117 -0.274 0.000 1.001 77 I CA -0.598 60.471 61.300 -0.385 0.000 1.193 77 I CB 1.312 39.026 38.000 -0.478 0.000 1.345 77 I HN 0.512 nan 8.210 nan 0.000 0.461 78 T N 4.431 118.835 114.554 -0.250 0.000 2.874 78 T HA 0.507 4.857 4.350 -0.000 0.000 0.321 78 T C 0.448 175.056 174.700 -0.153 0.000 1.075 78 T CA -0.585 61.417 62.100 -0.163 0.000 0.966 78 T CB 1.000 69.797 68.868 -0.119 0.000 1.001 78 T HN 1.030 nan 8.240 nan 0.000 0.476 79 G N 2.433 111.153 108.800 -0.134 0.000 2.756 79 G HA2 0.133 4.093 3.960 -0.000 0.000 0.272 79 G HA3 0.133 4.093 3.960 -0.000 0.000 0.272 79 G C 0.063 174.883 174.900 -0.133 0.000 1.128 79 G CA -0.555 44.479 45.100 -0.109 0.000 1.145 79 G HN 1.083 nan 8.290 nan 0.000 0.545 80 A N 0.948 123.688 122.820 -0.134 0.000 2.371 80 A HA 0.746 5.066 4.320 -0.000 0.000 0.257 80 A C 0.561 178.101 177.584 -0.073 0.000 1.089 80 A CA 0.045 51.997 52.037 -0.141 0.000 0.794 80 A CB 0.591 19.512 19.000 -0.132 0.000 1.029 80 A HN 0.667 nan 8.150 nan 0.000 0.488 81 Q N -0.172 119.601 119.800 -0.046 0.000 2.359 81 Q HA 0.333 4.673 4.340 -0.000 0.000 0.275 81 Q C 1.117 177.139 176.000 0.036 0.000 1.082 81 Q CA 0.045 55.848 55.803 -0.000 0.000 0.849 81 Q CB 1.420 30.165 28.738 0.012 0.000 1.377 81 Q HN 0.937 nan 8.270 nan 0.000 0.452 82 T N -2.324 112.258 114.554 0.046 0.000 2.803 82 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 82 T C 1.330 176.081 174.700 0.085 0.000 1.052 82 T CA 1.785 63.927 62.100 0.070 0.000 1.136 82 T CB -0.126 68.775 68.868 0.056 0.000 0.864 82 T HN 0.765 nan 8.240 nan 0.000 0.467 83 E N 1.225 121.472 120.200 0.077 0.000 2.478 83 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 83 E C 0.718 177.401 176.600 0.138 0.000 1.046 83 E CA 0.967 57.421 56.400 0.090 0.000 0.870 83 E CB -0.314 29.432 29.700 0.077 0.000 0.818 83 E HN 0.458 nan 8.360 nan 0.000 0.527 84 D N 1.542 122.040 120.400 0.163 0.000 2.348 84 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 84 D C 0.161 176.635 176.300 0.289 0.000 0.998 84 D CA 0.277 54.437 54.000 0.268 0.000 0.873 84 D CB -0.112 40.811 40.800 0.205 0.000 0.925 84 D HN 0.370 nan 8.370 nan 0.000 0.524 85 E N 0.794 121.114 120.200 0.200 0.000 2.406 85 E HA 0.250 4.600 4.350 -0.000 0.000 0.247 85 E C -0.464 176.240 176.600 0.173 0.000 1.160 85 E CA -0.278 56.243 56.400 0.202 0.000 0.950 85 E CB 0.000 29.826 29.700 0.209 0.000 0.993 85 E HN 0.147 nan 8.360 nan 0.000 0.472 86 A N 4.234 127.164 122.820 0.184 0.000 2.428 86 A HA 0.389 4.709 4.320 -0.000 0.000 0.304 86 A C -1.322 176.251 177.584 -0.018 0.000 1.085 86 A CA -0.849 51.204 52.037 0.027 0.000 0.605 86 A CB 0.600 19.532 19.000 -0.113 0.000 1.393 86 A HN 0.479 nan 8.150 nan 0.000 0.541 87 I N 0.278 120.715 120.570 -0.222 0.000 2.428 87 I HA 0.471 4.641 4.170 -0.000 0.000 0.296 87 I C -1.302 174.521 176.117 -0.490 0.000 0.985 87 I CA -0.320 60.822 61.300 -0.263 0.000 1.260 87 I CB 1.236 39.046 38.000 -0.318 0.000 1.389 87 I HN 0.569 nan 8.210 nan 0.000 0.484 88 Y N 4.947 125.065 120.300 -0.305 0.000 2.338 88 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 88 Y C -0.569 175.212 175.900 -0.199 0.000 0.968 88 Y CA -0.569 57.463 58.100 -0.113 0.000 1.123 88 Y CB 1.412 39.938 38.460 0.110 0.000 1.165 88 Y HN 0.260 nan 8.280 nan 0.000 0.452 89 F N 2.212 122.359 119.950 0.329 0.000 2.422 89 F HA 0.552 5.078 4.527 -0.000 0.000 0.333 89 F C 0.246 176.186 175.800 0.233 0.000 1.095 89 F CA -0.963 57.182 58.000 0.241 0.000 1.038 89 F CB 1.100 40.150 39.000 0.083 0.000 1.156 89 F HN 0.436 nan 8.300 nan 0.000 0.483 90 c N 2.786 121.505 118.600 0.197 0.000 2.435 90 c HA 0.957 5.527 4.570 -0.000 0.000 0.333 90 c C -0.458 173.580 174.090 -0.087 0.000 1.202 90 c CA -0.261 55.831 56.329 -0.395 0.000 1.830 90 c CB 0.016 42.094 42.510 -0.720 0.000 2.326 90 c HN 0.983 nan 8.230 nan 0.000 0.507 91 A N 5.343 127.949 122.820 -0.356 0.000 2.449 91 A HA 0.840 5.160 4.320 -0.000 0.000 0.302 91 A C -1.538 175.800 177.584 -0.409 0.000 1.048 91 A CA -0.472 51.253 52.037 -0.520 0.000 0.708 91 A CB 0.947 19.320 19.000 -1.044 0.000 1.274 91 A HN 0.930 nan 8.150 nan 0.000 0.410 92 L N 0.733 121.741 121.223 -0.358 0.000 2.381 92 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 92 L C -1.298 175.441 176.870 -0.219 0.000 0.997 92 L CA -0.419 54.315 54.840 -0.177 0.000 0.818 92 L CB 2.046 44.053 42.059 -0.087 0.000 1.310 92 L HN 0.856 nan 8.230 nan 0.000 0.416 93 W N 2.721 123.992 121.300 -0.048 0.000 2.437 93 W HA 0.280 4.940 4.660 -0.000 0.000 0.312 93 W C 0.180 176.694 176.519 -0.009 0.000 1.242 93 W CA 0.133 57.462 57.345 -0.027 0.000 1.340 93 W CB 0.607 30.074 29.460 0.011 0.000 1.327 93 W HN 0.296 nan 8.180 nan 0.000 0.476 94 D N 2.007 122.508 120.400 0.167 0.000 2.863 94 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 94 D C -0.420 175.932 176.300 0.086 0.000 1.211 94 D CA -0.345 53.721 54.000 0.110 0.000 0.888 94 D CB 1.711 42.550 40.800 0.065 0.000 1.483 94 D HN 0.354 nan 8.370 nan 0.000 0.533 95 S N 2.780 118.503 115.700 0.038 0.000 3.484 95 S HA -0.279 4.191 4.470 -0.000 0.000 0.384 95 S C 0.389 174.805 174.600 -0.307 0.000 0.932 95 S CA 0.817 58.983 58.200 -0.057 0.000 1.293 95 S CB -1.869 61.346 63.200 0.025 0.000 0.919 95 S HN 0.838 nan 8.310 nan 0.000 0.540 96 N N -0.473 118.134 118.700 -0.155 0.000 2.686 96 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 96 N C -0.350 175.040 175.510 -0.199 0.000 1.082 96 N CA 1.555 54.515 53.050 -0.150 0.000 0.725 96 N CB -1.067 37.289 38.487 -0.219 0.000 1.009 96 N HN 0.944 nan 8.380 nan 0.000 0.545 97 H N -0.776 118.411 119.070 0.195 0.000 2.667 97 H HA 0.448 5.004 4.556 -0.000 0.000 0.353 97 H C -0.791 174.417 175.328 -0.199 0.000 1.072 97 H CA -1.112 54.959 56.048 0.038 0.000 1.214 97 H CB 1.388 31.140 29.762 -0.018 0.000 1.600 97 H HN -0.020 nan 8.280 nan 0.000 0.527 98 L N 4.240 125.173 121.223 -0.483 0.000 2.283 98 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 98 L C -1.067 175.443 176.870 -0.601 0.000 1.073 98 L CA -0.277 53.952 54.840 -1.019 0.000 0.822 98 L CB 0.225 41.294 42.059 -1.651 0.000 1.186 98 L HN 0.447 nan 8.230 nan 0.000 0.436 99 V N 5.782 125.403 119.914 -0.489 0.000 2.459 99 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 99 V C -0.028 175.858 176.094 -0.347 0.000 1.029 99 V CA -0.628 61.491 62.300 -0.303 0.000 0.874 99 V CB 1.189 32.928 31.823 -0.140 0.000 0.985 99 V HN 0.489 nan 8.190 nan 0.000 0.438 100 F N 2.070 121.922 119.950 -0.162 0.000 2.385 100 F HA 0.647 5.174 4.527 -0.000 0.000 0.336 100 F C 1.351 177.123 175.800 -0.045 0.000 1.100 100 F CA 0.167 58.098 58.000 -0.114 0.000 1.116 100 F CB 1.435 40.352 39.000 -0.138 0.000 1.166 100 F HN 0.684 nan 8.300 nan 0.000 0.511 101 G N 0.817 109.756 108.800 0.232 0.000 2.486 101 G HA2 0.322 4.282 3.960 -0.000 0.000 0.272 101 G HA3 0.322 4.282 3.960 -0.000 0.000 0.272 101 G C 1.004 176.049 174.900 0.241 0.000 1.426 101 G CA -0.170 45.035 45.100 0.174 0.000 1.058 101 G HN 0.866 nan 8.290 nan 0.000 0.531 102 G N -1.668 107.254 108.800 0.202 0.000 3.042 102 G HA2 0.507 4.467 3.960 -0.000 0.000 0.212 102 G HA3 0.507 4.467 3.960 -0.000 0.000 0.212 102 G C 0.869 175.932 174.900 0.272 0.000 1.166 102 G CA 0.884 46.114 45.100 0.218 0.000 0.767 102 G HN 1.908 nan 8.290 nan 0.000 0.546 103 G N -0.850 108.095 108.800 0.242 0.000 2.722 103 G HA2 0.021 3.981 3.960 -0.000 0.000 0.686 103 G HA3 0.021 3.981 3.960 -0.000 0.000 0.686 103 G C -0.414 174.442 174.900 -0.074 0.000 1.282 103 G CA -0.364 44.660 45.100 -0.127 0.000 0.817 103 G HN 0.534 nan 8.290 nan 0.000 0.605 104 T N 1.736 116.252 114.554 -0.063 0.000 2.794 104 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 104 T C 0.441 175.150 174.700 0.014 0.000 0.987 104 T CA -0.380 61.735 62.100 0.025 0.000 0.993 104 T CB 1.589 70.519 68.868 0.104 0.000 0.939 104 T HN 0.850 nan 8.240 nan 0.000 0.449 105 K N 3.577 123.980 120.400 0.005 0.000 2.267 105 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 105 K C -1.031 175.599 176.600 0.049 0.000 1.078 105 K CA -0.677 55.619 56.287 0.016 0.000 0.903 105 K CB 0.143 32.632 32.500 -0.018 0.000 1.111 105 K HN 0.388 nan 8.250 nan 0.000 0.475 106 L N 4.219 125.521 121.223 0.132 0.000 2.287 106 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 106 L C -0.945 175.982 176.870 0.095 0.000 1.022 106 L CA 0.215 55.111 54.840 0.093 0.000 0.814 106 L CB 1.660 43.768 42.059 0.082 0.000 1.217 106 L HN 0.748 nan 8.230 nan 0.000 0.420 107 T N 4.628 119.198 114.554 0.025 0.000 2.799 107 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 107 T C -0.562 174.161 174.700 0.038 0.000 0.973 107 T CA -0.308 61.809 62.100 0.028 0.000 1.035 107 T CB 1.161 69.971 68.868 -0.098 0.000 0.932 107 T HN 0.370 nan 8.240 nan 0.000 0.469 108 V N 5.314 125.295 119.914 0.111 0.000 2.349 108 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 108 V C 0.117 176.309 176.094 0.163 0.000 1.014 108 V CA -0.845 61.512 62.300 0.095 0.000 0.826 108 V CB 1.119 32.994 31.823 0.086 0.000 1.009 108 V HN 0.787 nan 8.190 nan 0.000 0.431 109 L N 4.429 125.727 121.223 0.126 0.000 2.597 109 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 109 L C 1.304 178.300 176.870 0.210 0.000 1.157 109 L CA 0.489 55.460 54.840 0.218 0.000 0.928 109 L CB 0.422 42.549 42.059 0.114 0.000 1.216 109 L HN 0.822 nan 8.230 nan 0.000 0.481 110 G N 3.923 112.877 108.800 0.258 0.000 3.899 110 G HA2 0.337 4.297 3.960 -0.000 0.000 0.293 110 G HA3 0.337 4.297 3.960 -0.000 0.000 0.293 110 G C -0.089 174.845 174.900 0.057 0.000 1.054 110 G CA 0.003 45.169 45.100 0.110 0.000 0.846 110 G HN 0.691 nan 8.290 nan 0.000 0.525 111 Q N -1.401 118.478 119.800 0.132 0.000 2.959 111 Q HA 0.263 4.603 4.340 -0.000 0.000 0.288 111 Q C -3.346 172.777 176.000 0.205 0.000 0.911 111 Q CA -1.457 54.395 55.803 0.082 0.000 0.800 111 Q CB 0.276 28.985 28.738 -0.048 0.000 1.645 111 Q HN -0.066 nan 8.270 nan 0.000 0.454 112 P HA 0.063 nan 4.420 nan 0.000 0.268 112 P C -0.929 176.529 177.300 0.264 0.000 1.205 112 P CA 0.017 63.215 63.100 0.164 0.000 0.771 112 P CB 0.452 32.213 31.700 0.101 0.000 0.858 113 K N 1.431 121.969 120.400 0.229 0.000 2.524 113 K HA 0.163 4.483 4.320 -0.000 0.000 0.279 113 K C 0.068 176.824 176.600 0.260 0.000 0.993 113 K CA 0.566 57.004 56.287 0.251 0.000 1.030 113 K CB 0.028 32.609 32.500 0.134 0.000 0.891 113 K HN 0.426 nan 8.250 nan 0.000 0.488 114 S N 0.988 116.880 115.700 0.320 0.000 2.532 114 S HA 0.315 4.785 4.470 -0.000 0.000 0.301 114 S C -0.483 174.253 174.600 0.228 0.000 1.083 114 S CA -0.999 57.338 58.200 0.228 0.000 1.025 114 S CB 1.762 65.069 63.200 0.178 0.000 1.056 114 S HN 0.655 nan 8.310 nan 0.000 0.494 115 S N 1.557 117.360 115.700 0.172 0.000 2.654 115 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 115 S C -3.044 171.579 174.600 0.038 0.000 1.180 115 S CA -1.581 56.689 58.200 0.118 0.000 1.021 115 S CB 0.306 63.664 63.200 0.265 0.000 1.018 115 S HN 0.360 nan 8.310 nan 0.000 0.532 116 P HA 0.341 nan 4.420 nan 0.000 0.275 116 P C -0.867 176.452 177.300 0.031 0.000 1.228 116 P CA -0.480 62.636 63.100 0.028 0.000 0.786 116 P CB 0.558 32.183 31.700 -0.125 0.000 0.927 117 S N 1.298 117.030 115.700 0.054 0.000 2.415 117 S HA 0.291 4.760 4.470 -0.000 0.000 0.313 117 S C -0.069 174.526 174.600 -0.008 0.000 1.067 117 S CA -0.506 57.704 58.200 0.017 0.000 1.099 117 S CB -0.228 62.984 63.200 0.020 0.000 0.991 117 S HN 0.117 nan 8.310 nan 0.000 0.491 118 V N 4.273 124.156 119.914 -0.052 0.000 2.509 118 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 118 V C 0.320 176.334 176.094 -0.133 0.000 1.047 118 V CA -0.304 61.937 62.300 -0.100 0.000 0.952 118 V CB 1.630 33.375 31.823 -0.130 0.000 0.988 118 V HN 0.760 nan 8.190 nan 0.000 0.469 119 T N 5.640 120.082 114.554 -0.187 0.000 2.921 119 T HA 0.537 4.887 4.350 -0.000 0.000 0.297 119 T C -1.061 173.395 174.700 -0.406 0.000 1.013 119 T CA -0.384 61.525 62.100 -0.318 0.000 0.990 119 T CB 1.651 70.272 68.868 -0.411 0.000 1.023 119 T HN 0.435 nan 8.240 nan 0.000 0.447 120 L N 3.740 124.725 121.223 -0.398 0.000 2.319 120 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 120 L C -1.697 174.991 176.870 -0.302 0.000 1.005 120 L CA -0.724 53.956 54.840 -0.267 0.000 0.828 120 L CB 0.076 42.075 42.059 -0.100 0.000 1.227 120 L HN 0.504 nan 8.230 nan 0.000 0.415 121 F N 6.944 126.929 119.950 0.058 0.000 2.410 121 F HA 0.613 5.140 4.527 -0.000 0.000 0.349 121 F C -1.721 174.092 175.800 0.021 0.000 1.117 121 F CA -2.076 55.947 58.000 0.038 0.000 1.104 121 F CB 0.423 39.437 39.000 0.022 0.000 1.122 121 F HN 0.437 nan 8.300 nan 0.000 0.483 122 P HA 0.192 nan 4.420 nan 0.000 0.282 122 P C -2.663 174.533 177.300 -0.174 0.000 1.286 122 P CA -1.465 61.629 63.100 -0.011 0.000 0.777 122 P CB -0.235 31.507 31.700 0.070 0.000 1.184 123 P HA 0.083 nan 4.420 nan 0.000 0.275 123 P C -0.048 177.068 177.300 -0.306 0.000 1.227 123 P CA -0.012 62.803 63.100 -0.476 0.000 0.781 123 P CB 0.069 31.261 31.700 -0.846 0.000 0.906 124 S N 0.950 116.534 115.700 -0.194 0.000 2.568 124 S HA 0.019 4.489 4.470 -0.000 0.000 0.282 124 S C 1.494 176.020 174.600 -0.124 0.000 1.338 124 S CA 0.238 58.361 58.200 -0.127 0.000 1.045 124 S CB 0.119 63.259 63.200 -0.101 0.000 0.873 124 S HN 0.518 nan 8.310 nan 0.000 0.516 125 S N 1.637 117.294 115.700 -0.072 0.000 2.419 125 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 125 S C 1.332 175.905 174.600 -0.046 0.000 1.016 125 S CA 1.154 59.327 58.200 -0.044 0.000 0.974 125 S CB -0.685 62.509 63.200 -0.009 0.000 0.786 125 S HN 0.849 nan 8.310 nan 0.000 0.492 126 E N 1.106 121.274 120.200 -0.052 0.000 2.046 126 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 126 E C 2.224 178.789 176.600 -0.058 0.000 0.982 126 E CA 1.111 57.483 56.400 -0.047 0.000 0.800 126 E CB -0.202 29.472 29.700 -0.045 0.000 0.756 126 E HN 0.720 nan 8.360 nan 0.000 0.449 127 E N 0.950 121.101 120.200 -0.081 0.000 2.153 127 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 127 E C 2.085 178.631 176.600 -0.089 0.000 0.988 127 E CA 0.524 56.870 56.400 -0.090 0.000 0.811 127 E CB 0.033 29.665 29.700 -0.114 0.000 0.746 127 E HN 0.221 nan 8.360 nan 0.000 0.466 128 L N 0.760 121.923 121.223 -0.100 0.000 2.083 128 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 128 L C 2.183 179.035 176.870 -0.030 0.000 1.083 128 L CA 1.265 56.061 54.840 -0.074 0.000 0.752 128 L CB -0.319 41.699 42.059 -0.068 0.000 0.899 128 L HN 0.091 nan 8.230 nan 0.000 0.433 129 E N -0.586 119.597 120.200 -0.028 0.000 2.396 129 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 129 E C 1.576 178.166 176.600 -0.016 0.000 1.023 129 E CA 1.423 57.814 56.400 -0.015 0.000 0.857 129 E CB -0.102 29.588 29.700 -0.015 0.000 0.775 129 E HN 0.567 nan 8.360 nan 0.000 0.525 130 T N -3.589 110.950 114.554 -0.025 0.000 3.145 130 T HA 0.151 4.501 4.350 -0.000 0.000 0.255 130 T C 0.778 175.468 174.700 -0.016 0.000 1.039 130 T CA 0.461 62.548 62.100 -0.022 0.000 0.928 130 T CB -0.528 68.321 68.868 -0.032 0.000 1.029 130 T HN 0.263 nan 8.240 nan 0.000 0.554 131 N N 0.732 119.427 118.700 -0.009 0.000 2.735 131 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 131 N C -0.176 175.333 175.510 -0.001 0.000 1.083 131 N CA 1.431 54.485 53.050 0.006 0.000 0.703 131 N CB -2.106 36.390 38.487 0.014 0.000 1.005 131 N HN 0.616 nan 8.380 nan 0.000 0.550 132 K N -1.411 118.974 120.400 -0.026 0.000 2.477 132 K HA 0.956 5.276 4.320 -0.000 0.000 0.255 132 K C -0.778 175.769 176.600 -0.088 0.000 0.952 132 K CA 0.034 56.296 56.287 -0.042 0.000 0.826 132 K CB 2.348 34.817 32.500 -0.052 0.000 1.331 132 K HN 1.131 nan 8.250 nan 0.000 0.437 133 A N 1.088 123.845 122.820 -0.105 0.000 2.437 133 A HA 0.578 4.898 4.320 -0.000 0.000 0.293 133 A C -1.116 176.358 177.584 -0.183 0.000 1.038 133 A CA -0.539 51.370 52.037 -0.214 0.000 0.708 133 A CB 1.352 20.177 19.000 -0.292 0.000 1.251 133 A HN 0.451 nan 8.150 nan 0.000 0.409 134 T N 3.164 117.597 114.554 -0.202 0.000 2.809 134 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 134 T C -0.414 174.220 174.700 -0.111 0.000 0.992 134 T CA -0.127 61.901 62.100 -0.119 0.000 0.957 134 T CB 0.557 69.389 68.868 -0.059 0.000 0.942 134 T HN 0.471 nan 8.240 nan 0.000 0.439 135 L N 2.987 124.153 121.223 -0.095 0.000 2.360 135 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 135 L C -0.385 176.595 176.870 0.184 0.000 1.057 135 L CA -0.824 54.032 54.840 0.028 0.000 0.803 135 L CB 1.461 43.567 42.059 0.077 0.000 1.207 135 L HN 0.321 nan 8.230 nan 0.000 0.445 136 V N 0.988 121.070 119.914 0.281 0.000 2.531 136 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 136 V C -0.940 175.298 176.094 0.240 0.000 1.034 136 V CA -0.612 61.824 62.300 0.226 0.000 0.865 136 V CB 1.834 33.818 31.823 0.268 0.000 0.995 136 V HN 0.843 nan 8.190 nan 0.000 0.424 137 c N 5.340 124.031 118.600 0.152 0.000 2.335 137 c HA 0.652 5.222 4.570 -0.000 0.000 0.318 137 c C 0.743 174.811 174.090 -0.036 0.000 1.150 137 c CA -0.404 55.929 56.329 0.005 0.000 1.466 137 c CB -0.048 42.371 42.510 -0.152 0.000 2.024 137 c HN 1.019 nan 8.230 nan 0.000 0.429 138 T N 3.699 118.239 114.554 -0.023 0.000 2.817 138 T HA 0.672 5.022 4.350 -0.000 0.000 0.293 138 T C -0.546 174.154 174.700 -0.001 0.000 0.964 138 T CA -0.308 61.802 62.100 0.017 0.000 1.085 138 T CB 0.556 69.484 68.868 0.100 0.000 0.921 138 T HN 0.539 nan 8.240 nan 0.000 0.502 139 I N 3.879 124.485 120.570 0.059 0.000 2.411 139 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 139 I C 0.622 176.902 176.117 0.272 0.000 1.012 139 I CA -0.576 60.797 61.300 0.122 0.000 1.119 139 I CB 1.935 39.990 38.000 0.092 0.000 1.261 139 I HN 0.970 nan 8.210 nan 0.000 0.448 140 T N -0.115 114.562 114.554 0.205 0.000 2.910 140 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 140 T C 0.079 174.838 174.700 0.097 0.000 1.050 140 T CA -0.581 61.584 62.100 0.108 0.000 1.011 140 T CB 1.715 70.604 68.868 0.035 0.000 1.195 140 T HN 0.631 nan 8.240 nan 0.000 0.540 141 D N 0.045 120.406 120.400 -0.065 0.000 2.882 141 D HA -0.148 4.492 4.640 -0.000 0.000 0.229 141 D C -0.203 176.102 176.300 0.008 0.000 1.167 141 D CA 1.062 55.028 54.000 -0.056 0.000 0.759 141 D CB -1.677 39.122 40.800 -0.001 0.000 1.088 141 D HN 0.653 nan 8.370 nan 0.000 0.425 142 F N -0.771 119.183 119.950 0.006 0.000 2.397 142 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 142 F C -0.396 175.528 175.800 0.206 0.000 1.090 142 F CA -1.296 56.650 58.000 -0.091 0.000 1.065 142 F CB 1.169 39.910 39.000 -0.431 0.000 1.184 142 F HN -0.108 nan 8.300 nan 0.000 0.499 143 Y N 2.694 123.170 120.300 0.293 0.000 2.333 143 Y HA 0.439 4.989 4.550 -0.000 0.000 0.319 143 Y C -3.124 173.020 175.900 0.408 0.000 1.200 143 Y CA -2.982 55.325 58.100 0.344 0.000 1.084 143 Y CB 1.936 40.529 38.460 0.222 0.000 1.268 143 Y HN 0.443 nan 8.280 nan 0.000 0.422 144 P HA 0.198 nan 4.420 nan 0.000 0.270 144 P C 0.560 177.936 177.300 0.126 0.000 1.223 144 P CA 0.298 63.228 63.100 -0.283 0.000 0.785 144 P CB 0.850 32.364 31.700 -0.311 0.000 0.923 145 G N 0.880 109.503 108.800 -0.295 0.000 3.194 145 G HA2 0.118 4.077 3.960 -0.000 0.000 0.208 145 G HA3 0.118 4.077 3.960 -0.000 0.000 0.208 145 G C -0.142 174.712 174.900 -0.077 0.000 1.240 145 G CA 0.037 44.775 45.100 -0.603 0.000 1.044 145 G HN 0.355 nan 8.290 nan 0.000 0.495 146 V N -0.127 119.823 119.914 0.061 0.000 2.417 146 V HA 0.612 4.731 4.120 -0.000 0.000 0.291 146 V C -0.318 175.774 176.094 -0.004 0.000 1.024 146 V CA -0.831 61.478 62.300 0.014 0.000 0.861 146 V CB 1.726 33.516 31.823 -0.055 0.000 0.985 146 V HN -0.052 nan 8.190 nan 0.000 0.436 147 V N 3.826 123.696 119.914 -0.073 0.000 2.971 147 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 147 V C -0.327 175.695 176.094 -0.120 0.000 1.130 147 V CA -0.187 61.999 62.300 -0.189 0.000 0.964 147 V CB 3.076 34.587 31.823 -0.520 0.000 1.029 147 V HN 1.055 nan 8.190 nan 0.000 0.427 148 T N 2.206 116.683 114.554 -0.128 0.000 2.840 148 T HA 0.775 5.125 4.350 -0.000 0.000 0.287 148 T C -1.055 173.583 174.700 -0.103 0.000 0.991 148 T CA -0.565 61.486 62.100 -0.082 0.000 0.964 148 T CB 1.338 70.171 68.868 -0.059 0.000 0.954 148 T HN 0.453 nan 8.240 nan 0.000 0.438 149 V N 3.833 123.706 119.914 -0.069 0.000 2.483 149 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 149 V C -0.519 175.551 176.094 -0.041 0.000 1.035 149 V CA -0.640 61.598 62.300 -0.103 0.000 0.896 149 V CB 1.704 33.483 31.823 -0.074 0.000 0.986 149 V HN 0.968 nan 8.190 nan 0.000 0.447 150 D N 2.366 122.695 120.400 -0.118 0.000 2.671 150 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 150 D C -1.326 174.919 176.300 -0.091 0.000 1.114 150 D CA -0.209 53.785 54.000 -0.010 0.000 0.858 150 D CB 2.533 43.321 40.800 -0.020 0.000 1.544 150 D HN 0.411 nan 8.370 nan 0.000 0.471 151 W N 0.880 122.186 121.300 0.011 0.000 2.719 151 W HA 0.482 5.142 4.660 -0.000 0.000 0.352 151 W C 0.177 176.707 176.519 0.017 0.000 1.085 151 W CA -0.645 56.717 57.345 0.029 0.000 1.187 151 W CB 1.675 31.169 29.460 0.056 0.000 1.417 151 W HN -0.120 nan 8.180 nan 0.000 0.557 152 K N 1.359 121.922 120.400 0.272 0.000 2.513 152 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 152 K C -1.734 174.923 176.600 0.094 0.000 0.939 152 K CA -0.856 55.507 56.287 0.125 0.000 0.793 152 K CB 2.631 35.159 32.500 0.047 0.000 1.241 152 K HN 0.196 nan 8.250 nan 0.000 0.431 153 V N 3.326 123.221 119.914 -0.033 0.000 2.444 153 V HA 0.140 4.260 4.120 -0.000 0.000 0.294 153 V C -0.282 175.644 176.094 -0.279 0.000 1.022 153 V CA -0.356 61.796 62.300 -0.247 0.000 0.850 153 V CB 1.430 33.085 31.823 -0.280 0.000 0.992 153 V HN 0.906 nan 8.190 nan 0.000 0.426 154 D N 4.290 124.514 120.400 -0.295 0.000 2.983 154 D HA -0.190 4.449 4.640 -0.000 0.000 0.225 154 D C 1.259 177.499 176.300 -0.099 0.000 1.174 154 D CA 2.146 56.042 54.000 -0.173 0.000 0.831 154 D CB -1.126 39.611 40.800 -0.104 0.000 1.104 154 D HN 1.383 nan 8.370 nan 0.000 0.421 155 G N -1.657 107.092 108.800 -0.086 0.000 2.176 155 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 155 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 155 G C 0.349 175.228 174.900 -0.036 0.000 0.986 155 G CA 0.734 45.806 45.100 -0.048 0.000 0.643 155 G HN 0.935 nan 8.290 nan 0.000 0.522 156 T N 1.249 115.774 114.554 -0.049 0.000 2.823 156 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 156 T C -2.844 171.849 174.700 -0.012 0.000 0.998 156 T CA -1.721 60.360 62.100 -0.031 0.000 0.994 156 T CB 2.147 70.994 68.868 -0.034 0.000 0.960 156 T HN -0.016 nan 8.240 nan 0.000 0.448 157 P HA 0.155 nan 4.420 nan 0.000 0.267 157 P C -0.639 176.686 177.300 0.042 0.000 1.205 157 P CA -0.314 62.811 63.100 0.041 0.000 0.765 157 P CB 0.417 32.138 31.700 0.035 0.000 0.828 158 V N 4.286 124.249 119.914 0.081 0.000 2.508 158 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 158 V C 1.573 177.699 176.094 0.053 0.000 1.041 158 V CA 0.718 63.052 62.300 0.057 0.000 1.016 158 V CB 0.631 32.500 31.823 0.077 0.000 0.984 158 V HN 0.647 nan 8.190 nan 0.000 0.478 159 T N 3.854 118.425 114.554 0.028 0.000 2.684 159 T HA -0.011 4.339 4.350 -0.000 0.000 0.253 159 T C 0.762 175.476 174.700 0.023 0.000 1.057 159 T CA 0.932 63.049 62.100 0.028 0.000 1.162 159 T CB 0.022 68.902 68.868 0.019 0.000 0.868 159 T HN 0.848 nan 8.240 nan 0.000 0.409 160 Q N -0.078 119.728 119.800 0.010 0.000 2.195 160 Q HA 0.525 4.865 4.340 -0.000 0.000 0.250 160 Q C 0.631 176.618 176.000 -0.022 0.000 0.988 160 Q CA -0.340 55.463 55.803 0.001 0.000 0.911 160 Q CB 1.516 30.256 28.738 0.004 0.000 1.258 160 Q HN 0.517 nan 8.270 nan 0.000 0.475 161 G N -1.647 107.134 108.800 -0.031 0.000 2.176 161 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 161 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 161 G C -0.015 174.817 174.900 -0.112 0.000 0.986 161 G CA 0.239 45.302 45.100 -0.063 0.000 0.643 161 G HN 0.977 nan 8.290 nan 0.000 0.522 162 M N -0.127 119.418 119.600 -0.091 0.000 2.383 162 M HA 0.919 5.399 4.480 -0.000 0.000 0.325 162 M C -0.291 176.021 176.300 0.020 0.000 1.092 162 M CA -0.392 54.843 55.300 -0.109 0.000 0.961 162 M CB 1.275 33.791 32.600 -0.139 0.000 1.672 162 M HN 0.410 nan 8.290 nan 0.000 0.438 163 E N 0.812 121.061 120.200 0.083 0.000 2.256 163 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 163 E C -1.105 175.620 176.600 0.209 0.000 0.892 163 E CA -0.564 55.919 56.400 0.139 0.000 0.775 163 E CB 2.055 31.834 29.700 0.132 0.000 1.207 163 E HN 0.807 nan 8.360 nan 0.000 0.420 164 T N 1.956 116.619 114.554 0.181 0.000 2.812 164 T HA 0.258 4.608 4.350 -0.000 0.000 0.282 164 T C -0.307 174.486 174.700 0.154 0.000 0.990 164 T CA -0.873 61.333 62.100 0.176 0.000 0.960 164 T CB 1.265 70.225 68.868 0.153 0.000 0.948 164 T HN 0.603 nan 8.240 nan 0.000 0.438 165 T N 1.642 116.294 114.554 0.162 0.000 2.903 165 T HA 0.221 4.571 4.350 -0.000 0.000 0.314 165 T C 0.356 175.140 174.700 0.140 0.000 1.078 165 T CA -0.578 61.614 62.100 0.152 0.000 1.114 165 T CB 0.508 69.471 68.868 0.158 0.000 0.987 165 T HN 0.444 nan 8.240 nan 0.000 0.548 166 Q N 2.429 122.308 119.800 0.132 0.000 2.361 166 Q HA 0.289 4.629 4.340 -0.000 0.000 0.276 166 Q C -2.344 173.755 176.000 0.164 0.000 1.022 166 Q CA -1.230 54.653 55.803 0.133 0.000 0.898 166 Q CB 0.141 28.951 28.738 0.121 0.000 1.246 166 Q HN 0.523 nan 8.270 nan 0.000 0.410 167 P HA 0.054 nan 4.420 nan 0.000 0.267 167 P C -1.430 176.025 177.300 0.258 0.000 1.205 167 P CA 0.017 63.282 63.100 0.274 0.000 0.765 167 P CB 0.770 32.649 31.700 0.297 0.000 0.828 168 S N 1.983 117.813 115.700 0.216 0.000 2.482 168 S HA 0.460 4.929 4.470 -0.000 0.000 0.303 168 S C -0.292 174.313 174.600 0.009 0.000 1.091 168 S CA -1.108 57.178 58.200 0.142 0.000 1.057 168 S CB 1.188 64.425 63.200 0.063 0.000 1.031 168 S HN 0.177 nan 8.310 nan 0.000 0.485 169 K N 2.353 122.659 120.400 -0.157 0.000 2.466 169 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 169 K C 0.236 176.625 176.600 -0.353 0.000 1.048 169 K CA 0.446 56.396 56.287 -0.562 0.000 1.088 169 K CB 0.160 32.400 32.500 -0.434 0.000 0.884 169 K HN 0.670 nan 8.250 nan 0.000 0.478 170 Q N 1.767 121.329 119.800 -0.396 0.000 2.312 170 Q HA 0.064 4.404 4.340 -0.000 0.000 0.236 170 Q C 1.323 177.187 176.000 -0.228 0.000 0.965 170 Q CA -0.052 55.599 55.803 -0.252 0.000 0.894 170 Q CB 1.213 29.813 28.738 -0.231 0.000 1.225 170 Q HN 0.847 nan 8.270 nan 0.000 0.478 171 S N 1.181 116.787 115.700 -0.157 0.000 2.407 171 S HA -0.274 4.196 4.470 -0.000 0.000 0.235 171 S C 1.021 175.538 174.600 -0.139 0.000 1.036 171 S CA 1.975 60.097 58.200 -0.130 0.000 1.013 171 S CB -0.630 62.514 63.200 -0.093 0.000 0.820 171 S HN 0.839 nan 8.310 nan 0.000 0.476 172 N N 1.153 119.761 118.700 -0.154 0.000 2.362 172 N HA 0.203 4.943 4.740 -0.000 0.000 0.211 172 N C 0.057 175.432 175.510 -0.226 0.000 1.170 172 N CA 0.235 53.190 53.050 -0.158 0.000 0.828 172 N CB -1.027 37.383 38.487 -0.129 0.000 1.034 172 N HN 0.634 nan 8.380 nan 0.000 0.475 173 N N -1.719 116.814 118.700 -0.278 0.000 2.778 173 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 173 N C -0.757 174.446 175.510 -0.511 0.000 1.069 173 N CA 0.887 53.713 53.050 -0.374 0.000 0.831 173 N CB -0.503 37.804 38.487 -0.301 0.000 1.142 173 N HN 0.485 nan 8.380 nan 0.000 0.573 174 K N -0.237 119.907 120.400 -0.426 0.000 2.419 174 K HA 0.486 4.806 4.320 -0.000 0.000 0.246 174 K C -0.598 175.726 176.600 -0.461 0.000 1.037 174 K CA -0.228 55.881 56.287 -0.296 0.000 0.982 174 K CB 0.532 32.927 32.500 -0.174 0.000 1.283 174 K HN -0.043 nan 8.250 nan 0.000 0.500 175 Y N 0.100 120.123 120.300 -0.463 0.000 2.562 175 Y HA 0.435 4.985 4.550 -0.000 0.000 0.343 175 Y C 0.205 175.470 175.900 -1.059 0.000 1.025 175 Y CA -1.136 56.559 58.100 -0.675 0.000 1.082 175 Y CB 1.633 39.742 38.460 -0.585 0.000 1.264 175 Y HN 0.485 nan 8.280 nan 0.000 0.478 176 M N 1.214 120.575 119.600 -0.397 0.000 2.691 176 M HA 1.053 5.533 4.480 -0.000 0.000 0.293 176 M C -1.524 174.870 176.300 0.156 0.000 1.259 176 M CA -0.894 54.320 55.300 -0.143 0.000 0.827 176 M CB 3.015 35.578 32.600 -0.062 0.000 1.753 176 M HN 0.724 nan 8.290 nan 0.000 0.465 177 A N 0.769 123.747 122.820 0.263 0.000 2.583 177 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 177 A C -1.350 176.318 177.584 0.139 0.000 1.045 177 A CA -0.259 51.917 52.037 0.231 0.000 0.672 177 A CB 1.188 20.376 19.000 0.315 0.000 1.283 177 A HN 1.272 nan 8.150 nan 0.000 0.419 178 S N -0.117 115.628 115.700 0.075 0.000 2.549 178 S HA 0.875 5.345 4.470 -0.000 0.000 0.280 178 S C -0.571 173.983 174.600 -0.077 0.000 1.109 178 S CA -0.359 57.820 58.200 -0.036 0.000 0.905 178 S CB 1.816 64.951 63.200 -0.108 0.000 1.081 178 S HN 1.727 nan 8.310 nan 0.000 0.477 179 S N 0.853 116.502 115.700 -0.084 0.000 2.521 179 S HA 0.724 5.194 4.470 -0.000 0.000 0.295 179 S C -1.803 172.805 174.600 0.013 0.000 1.098 179 S CA -0.568 57.694 58.200 0.103 0.000 0.999 179 S CB 0.452 63.895 63.200 0.404 0.000 1.034 179 S HN 0.608 nan 8.310 nan 0.000 0.483 180 Y N 2.583 123.002 120.300 0.199 0.000 2.387 180 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 180 Y C -0.172 175.496 175.900 -0.387 0.000 1.067 180 Y CA -1.010 57.084 58.100 -0.011 0.000 1.114 180 Y CB 1.315 39.755 38.460 -0.032 0.000 1.208 180 Y HN 0.464 nan 8.280 nan 0.000 0.458 181 L N 2.980 123.884 121.223 -0.533 0.000 2.356 181 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 181 L C -0.415 176.264 176.870 -0.317 0.000 1.029 181 L CA -0.159 54.219 54.840 -0.770 0.000 0.897 181 L CB 0.457 41.690 42.059 -1.376 0.000 1.256 181 L HN 0.598 nan 8.230 nan 0.000 0.444 182 T N 5.751 120.191 114.554 -0.191 0.000 2.869 182 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 182 T C -0.224 174.436 174.700 -0.067 0.000 0.987 182 T CA 0.123 62.157 62.100 -0.110 0.000 1.109 182 T CB 0.318 69.134 68.868 -0.087 0.000 0.932 182 T HN 0.464 nan 8.240 nan 0.000 0.518 183 L N 1.939 123.144 121.223 -0.029 0.000 2.409 183 L HA 0.563 4.903 4.340 -0.000 0.000 0.255 183 L C 0.643 177.537 176.870 0.039 0.000 1.027 183 L CA -1.442 53.423 54.840 0.040 0.000 0.834 183 L CB 2.053 44.192 42.059 0.133 0.000 1.426 183 L HN 0.584 nan 8.230 nan 0.000 0.411 184 T N -1.861 112.733 114.554 0.067 0.000 2.898 184 T HA 0.357 4.707 4.350 -0.000 0.000 0.301 184 T C 1.177 175.943 174.700 0.110 0.000 1.049 184 T CA 0.031 62.169 62.100 0.063 0.000 1.095 184 T CB 1.534 70.440 68.868 0.063 0.000 0.976 184 T HN 0.712 nan 8.240 nan 0.000 0.539 185 A N 2.079 124.950 122.820 0.085 0.000 1.978 185 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 185 A C 2.772 180.474 177.584 0.196 0.000 1.170 185 A CA 2.296 54.416 52.037 0.137 0.000 0.636 185 A CB -1.578 17.469 19.000 0.079 0.000 0.810 185 A HN 1.183 nan 8.150 nan 0.000 0.448 186 R N -0.657 119.922 120.500 0.130 0.000 2.082 186 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 186 R C 2.651 179.034 176.300 0.137 0.000 1.136 186 R CA 2.535 58.701 56.100 0.109 0.000 0.935 186 R CB -1.777 28.564 30.300 0.069 0.000 0.842 186 R HN 1.054 nan 8.270 nan 0.000 0.430 187 A N -0.012 122.909 122.820 0.168 0.000 1.917 187 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 187 A C 2.322 180.118 177.584 0.353 0.000 1.182 187 A CA 1.783 53.963 52.037 0.238 0.000 0.633 187 A CB -0.975 18.168 19.000 0.238 0.000 0.819 187 A HN 0.874 nan 8.150 nan 0.000 0.448 188 W N 0.904 122.311 121.300 0.177 0.000 2.363 188 W HA -0.159 4.501 4.660 0.000 0.000 0.296 188 W C 1.614 178.252 176.519 0.197 0.000 1.212 188 W CA 1.839 59.313 57.345 0.215 0.000 1.260 188 W CB -0.256 29.243 29.460 0.065 0.000 1.131 188 W HN 0.571 nan 8.180 nan 0.000 0.530 189 E N 0.253 120.530 120.200 0.128 0.000 2.047 189 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 189 E C 2.231 178.769 176.600 -0.103 0.000 0.987 189 E CA 1.525 57.912 56.400 -0.021 0.000 0.799 189 E CB -0.258 29.489 29.700 0.078 0.000 0.752 189 E HN 0.234 nan 8.360 nan 0.000 0.449 190 R N -0.121 120.321 120.500 -0.097 0.000 2.105 190 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 190 R C 0.530 176.608 176.300 -0.370 0.000 1.135 190 R CA 1.023 56.970 56.100 -0.255 0.000 0.967 190 R CB -0.271 29.806 30.300 -0.372 0.000 0.861 190 R HN 0.275 nan 8.270 nan 0.000 0.442 191 H N -1.972 117.041 119.070 -0.096 0.000 2.544 191 H HA 0.194 4.750 4.556 -0.000 0.000 0.342 191 H C 0.687 175.851 175.328 -0.273 0.000 1.185 191 H CA -0.226 55.713 56.048 -0.182 0.000 1.264 191 H CB 1.951 31.585 29.762 -0.214 0.000 1.607 191 H HN -0.133 nan 8.280 nan 0.000 0.550 192 S N 0.062 115.656 115.700 -0.177 0.000 2.613 192 S HA 0.119 4.589 4.470 -0.000 0.000 0.235 192 S C 0.438 174.893 174.600 -0.242 0.000 1.073 192 S CA 0.203 58.290 58.200 -0.189 0.000 0.899 192 S CB 0.349 63.481 63.200 -0.114 0.000 0.818 192 S HN 0.478 nan 8.310 nan 0.000 0.484 193 S N -0.035 115.417 115.700 -0.412 0.000 2.513 193 S HA 0.759 5.228 4.470 -0.000 0.000 0.299 193 S C -1.988 172.301 174.600 -0.519 0.000 1.087 193 S CA -0.466 57.560 58.200 -0.291 0.000 1.012 193 S CB 0.955 64.070 63.200 -0.142 0.000 1.044 193 S HN 0.389 nan 8.310 nan 0.000 0.485 194 Y N 1.422 121.768 120.300 0.076 0.000 2.362 194 Y HA 0.501 5.051 4.550 0.000 0.000 0.326 194 Y C 0.024 176.013 175.900 0.149 0.000 1.083 194 Y CA -0.669 57.531 58.100 0.167 0.000 1.073 194 Y CB 2.222 40.851 38.460 0.281 0.000 1.211 194 Y HN 0.593 nan 8.280 nan 0.000 0.433 195 S N 1.829 117.692 115.700 0.273 0.000 2.548 195 S HA 0.637 5.106 4.470 -0.000 0.000 0.286 195 S C -1.451 173.101 174.600 -0.079 0.000 1.098 195 S CA -0.692 57.554 58.200 0.078 0.000 0.930 195 S CB 1.870 65.077 63.200 0.012 0.000 1.070 195 S HN 0.754 nan 8.310 nan 0.000 0.480 196 c N 3.387 121.756 118.600 -0.384 0.000 2.408 196 c HA 0.708 5.278 4.570 -0.000 0.000 0.321 196 c C -1.179 172.616 174.090 -0.491 0.000 1.245 196 c CA -0.277 55.522 56.329 -0.883 0.000 1.523 196 c CB 0.152 41.897 42.510 -1.275 0.000 2.178 196 c HN 0.890 nan 8.230 nan 0.000 0.488 197 Q N 4.185 123.720 119.800 -0.442 0.000 2.321 197 Q HA 0.650 4.989 4.340 -0.000 0.000 0.270 197 Q C -1.299 174.546 176.000 -0.258 0.000 1.032 197 Q CA -0.646 54.998 55.803 -0.266 0.000 0.784 197 Q CB 2.550 31.185 28.738 -0.172 0.000 1.264 197 Q HN 0.647 nan 8.270 nan 0.000 0.448 198 V N 2.125 121.900 119.914 -0.232 0.000 2.407 198 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 198 V C -0.364 175.592 176.094 -0.231 0.000 1.018 198 V CA -0.561 61.593 62.300 -0.243 0.000 0.842 198 V CB 1.893 33.554 31.823 -0.270 0.000 0.996 198 V HN 0.755 nan 8.190 nan 0.000 0.426 199 T N 5.102 119.532 114.554 -0.207 0.000 2.749 199 T HA 0.447 4.797 4.350 -0.000 0.000 0.287 199 T C -0.630 173.960 174.700 -0.183 0.000 0.970 199 T CA -0.126 61.854 62.100 -0.200 0.000 0.980 199 T CB 0.065 68.846 68.868 -0.144 0.000 0.924 199 T HN 0.733 nan 8.240 nan 0.000 0.456 200 H N 2.699 121.552 119.070 -0.361 0.000 2.771 200 H HA 0.154 4.710 4.556 -0.000 0.000 0.361 200 H C -0.521 174.674 175.328 -0.221 0.000 1.108 200 H CA -0.543 55.329 56.048 -0.294 0.000 1.201 200 H CB 1.285 30.862 29.762 -0.308 0.000 1.681 200 H HN 0.511 nan 8.280 nan 0.000 0.534 201 E N 3.074 122.916 120.200 -0.597 0.000 2.106 201 E HA -0.271 4.079 4.350 -0.000 0.000 0.175 201 E C 1.017 177.574 176.600 -0.072 0.000 1.448 201 E CA 1.455 57.657 56.400 -0.330 0.000 0.672 201 E CB -1.494 28.030 29.700 -0.294 0.000 1.057 201 E HN 1.073 nan 8.360 nan 0.000 0.321 202 G N 0.871 109.618 108.800 -0.090 0.000 4.933 202 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.285 202 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.285 202 G C 0.269 175.172 174.900 0.004 0.000 1.596 202 G CA 0.402 45.497 45.100 -0.007 0.000 1.081 202 G HN 0.830 nan 8.290 nan 0.000 0.710 203 H N 1.966 121.014 119.070 -0.035 0.000 2.871 203 H HA 0.502 5.058 4.556 -0.000 0.000 0.377 203 H C -0.305 175.007 175.328 -0.028 0.000 1.307 203 H CA 1.127 57.160 56.048 -0.026 0.000 1.449 203 H CB -0.237 29.517 29.762 -0.014 0.000 1.452 203 H HN 0.439 nan 8.280 nan 0.000 0.619 204 T N 1.800 116.318 114.554 -0.061 0.000 2.823 204 T HA 0.384 4.733 4.350 -0.000 0.000 0.279 204 T C -0.278 174.378 174.700 -0.073 0.000 0.998 204 T CA -0.788 61.232 62.100 -0.132 0.000 0.994 204 T CB 1.272 70.092 68.868 -0.079 0.000 0.960 204 T HN 0.482 nan 8.240 nan 0.000 0.448 205 V N 3.515 123.352 119.914 -0.129 0.000 2.328 205 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 205 V C 0.248 176.280 176.094 -0.103 0.000 1.021 205 V CA -0.765 61.493 62.300 -0.069 0.000 0.838 205 V CB 1.061 32.845 31.823 -0.065 0.000 0.999 205 V HN 0.836 nan 8.190 nan 0.000 0.447 206 E N 3.971 124.126 120.200 -0.076 0.000 2.151 206 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 206 E C -1.046 175.503 176.600 -0.085 0.000 0.936 206 E CA -0.965 55.377 56.400 -0.097 0.000 0.777 206 E CB 1.555 31.213 29.700 -0.071 0.000 1.108 206 E HN 0.473 nan 8.360 nan 0.000 0.401 207 K N 1.803 122.134 120.400 -0.114 0.000 2.307 207 K HA 0.319 4.639 4.320 -0.000 0.000 0.263 207 K C -0.927 175.636 176.600 -0.063 0.000 0.973 207 K CA -0.364 55.869 56.287 -0.089 0.000 0.846 207 K CB 2.000 34.429 32.500 -0.118 0.000 1.100 207 K HN 0.313 nan 8.250 nan 0.000 0.438 208 S N 2.575 118.264 115.700 -0.017 0.000 2.664 208 S HA 0.846 5.316 4.470 -0.000 0.000 0.304 208 S C -1.743 172.901 174.600 0.074 0.000 1.099 208 S CA -0.716 57.501 58.200 0.028 0.000 1.003 208 S CB 0.626 63.837 63.200 0.018 0.000 1.092 208 S HN 0.437 nan 8.310 nan 0.000 0.525 209 L N 2.262 123.569 121.223 0.140 0.000 2.592 209 L HA 0.686 5.026 4.340 -0.000 0.000 0.258 209 L C -1.639 175.377 176.870 0.245 0.000 0.926 209 L CA -0.096 54.859 54.840 0.193 0.000 0.885 209 L CB 1.738 43.944 42.059 0.244 0.000 1.380 209 L HN 0.602 nan 8.230 nan 0.000 0.415 210 S N 3.187 118.996 115.700 0.182 0.000 2.779 210 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 210 S C -2.675 171.996 174.600 0.119 0.000 1.150 210 S CA -1.308 56.976 58.200 0.139 0.000 1.057 210 S CB 1.278 64.508 63.200 0.050 0.000 1.021 210 S HN 0.621 nan 8.310 nan 0.000 0.485 211 P HA -0.062 nan 4.420 nan 0.000 0.020 211 P C 0.169 177.566 177.300 0.160 0.000 0.552 211 P CA 2.143 65.345 63.100 0.170 0.000 1.026 211 P CB -1.165 30.570 31.700 0.059 0.000 1.877 212 A N 0.000 122.925 122.820 0.174 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 212 A CA 0.000 52.112 52.037 0.125 0.000 0.836 212 A CB 0.000 19.054 19.000 0.090 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486