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 3g1h_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPGVGA QGGDPGETLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESIKD L 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.344 176.300 0.073 0.000 0.893 5 R CA 0.000 56.171 56.100 0.118 0.000 0.921 5 R CB 0.000 30.348 30.300 0.080 0.000 0.687 6 V N 1.934 121.869 119.914 0.036 0.000 3.621 6 V HA 0.117 4.236 4.120 -0.001 0.000 0.263 6 V C 0.617 176.704 176.094 -0.012 0.000 1.272 6 V CA 1.141 63.449 62.300 0.013 0.000 1.080 6 V CB 0.142 31.974 31.823 0.015 0.000 0.816 6 V HN 0.751 nan 8.190 nan 0.000 0.451 7 D N 1.639 122.032 120.400 -0.010 0.000 2.352 7 D HA 0.049 4.688 4.640 -0.001 0.000 0.236 7 D C 0.324 176.590 176.300 -0.057 0.000 1.148 7 D CA 0.456 54.441 54.000 -0.026 0.000 0.844 7 D CB 0.574 41.367 40.800 -0.012 0.000 0.933 7 D HN 0.439 nan 8.370 nan 0.000 0.507 8 V N -4.287 115.574 119.914 -0.088 0.000 3.102 8 V HA 0.501 4.621 4.120 -0.001 0.000 0.312 8 V C -0.176 175.762 176.094 -0.261 0.000 1.135 8 V CA -1.267 60.917 62.300 -0.194 0.000 1.022 8 V CB 2.238 33.915 31.823 -0.244 0.000 1.056 8 V HN -0.148 nan 8.190 nan 0.000 0.436 9 M N 4.478 123.866 119.600 -0.353 0.000 2.292 9 M HA 0.262 4.742 4.480 -0.001 0.000 0.342 9 M C 0.117 176.170 176.300 -0.411 0.000 1.538 9 M CA 0.213 55.340 55.300 -0.288 0.000 1.163 9 M CB -0.231 32.247 32.600 -0.203 0.000 1.823 9 M HN 1.075 nan 8.290 nan 0.000 0.462 10 D N 3.317 123.604 120.400 -0.189 0.000 2.414 10 D HA 0.350 4.990 4.640 -0.001 0.000 0.251 10 D C -0.715 175.616 176.300 0.051 0.000 1.252 10 D CA -0.448 53.525 54.000 -0.044 0.000 0.999 10 D CB 1.391 42.214 40.800 0.038 0.000 1.093 10 D HN 0.279 nan 8.370 nan 0.000 0.515 11 V N 0.625 120.639 119.914 0.166 0.000 2.588 11 V HA 0.165 4.285 4.120 -0.001 0.000 0.304 11 V C 0.272 176.435 176.094 0.115 0.000 1.042 11 V CA -0.952 61.441 62.300 0.155 0.000 0.877 11 V CB 1.693 33.655 31.823 0.233 0.000 0.996 11 V HN 0.606 nan 8.190 nan 0.000 0.425 12 M N 5.246 124.897 119.600 0.084 0.000 2.269 12 M HA 0.126 4.606 4.480 -0.001 0.000 0.350 12 M C 0.821 177.168 176.300 0.079 0.000 1.429 12 M CA 0.711 56.054 55.300 0.071 0.000 1.063 12 M CB -0.261 32.374 32.600 0.057 0.000 1.841 12 M HN 0.865 nan 8.290 nan 0.000 0.455 13 N N 3.593 122.338 118.700 0.074 0.000 2.753 13 N HA -0.235 4.505 4.740 -0.001 0.000 0.251 13 N C -0.454 175.094 175.510 0.063 0.000 1.097 13 N CA 1.434 54.525 53.050 0.069 0.000 0.786 13 N CB -1.138 37.398 38.487 0.082 0.000 1.137 13 N HN 0.913 nan 8.380 nan 0.000 0.566 14 R N -2.594 117.953 120.500 0.077 0.000 3.758 14 R HA -0.215 4.125 4.340 -0.001 0.000 0.299 14 R C -0.337 175.995 176.300 0.054 0.000 1.182 14 R CA 1.106 57.250 56.100 0.072 0.000 0.809 14 R CB -1.730 28.598 30.300 0.046 0.000 1.249 14 R HN 0.321 nan 8.270 nan 0.000 0.497 15 L N 0.855 122.115 121.223 0.061 0.000 2.372 15 L HA 0.547 4.886 4.340 -0.001 0.000 0.274 15 L C -0.560 176.343 176.870 0.054 0.000 0.988 15 L CA -0.596 54.272 54.840 0.047 0.000 0.833 15 L CB 1.574 43.658 42.059 0.042 0.000 1.236 15 L HN 0.095 nan 8.230 nan 0.000 0.410 16 I N 5.472 126.066 120.570 0.040 0.000 2.339 16 I HA 0.303 4.473 4.170 -0.001 0.000 0.290 16 I C -0.633 175.501 176.117 0.028 0.000 0.994 16 I CA -0.820 60.499 61.300 0.032 0.000 1.191 16 I CB 1.805 39.812 38.000 0.012 0.000 1.343 16 I HN 0.501 nan 8.210 nan 0.000 0.458 17 L N 7.272 128.516 121.223 0.036 0.000 2.313 17 L HA 0.478 4.818 4.340 -0.001 0.000 0.282 17 L C 0.346 177.246 176.870 0.050 0.000 1.092 17 L CA 0.219 55.090 54.840 0.053 0.000 0.831 17 L CB 0.885 42.977 42.059 0.056 0.000 1.159 17 L HN 0.694 nan 8.230 nan 0.000 0.442 18 A N 6.356 129.225 122.820 0.082 0.000 2.506 18 A HA 0.428 4.748 4.320 -0.001 0.000 0.320 18 A C -0.022 177.631 177.584 0.114 0.000 1.424 18 A CA -0.538 51.545 52.037 0.076 0.000 1.044 18 A CB -0.298 18.759 19.000 0.096 0.000 1.140 18 A HN 0.740 nan 8.150 nan 0.000 0.538 19 M N 2.994 122.596 119.600 0.003 0.000 2.497 19 M HA 0.227 4.707 4.480 -0.001 0.000 0.336 19 M C -0.652 175.515 176.300 -0.220 0.000 1.378 19 M CA -0.690 54.547 55.300 -0.104 0.000 1.375 19 M CB -0.474 32.109 32.600 -0.028 0.000 1.337 19 M HN 0.495 nan 8.290 nan 0.000 0.461 20 D N 3.956 124.107 120.400 -0.415 0.000 2.424 20 D HA 0.166 4.805 4.640 -0.001 0.000 0.220 20 D C -0.054 175.997 176.300 -0.414 0.000 1.150 20 D CA 0.109 53.930 54.000 -0.299 0.000 0.831 20 D CB 0.231 41.000 40.800 -0.053 0.000 0.981 20 D HN 0.477 nan 8.370 nan 0.000 0.500 21 L N 0.684 121.558 121.223 -0.582 0.000 2.456 21 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 21 L C 1.577 178.358 176.870 -0.148 0.000 1.189 21 L CA 0.064 54.696 54.840 -0.347 0.000 0.846 21 L CB 0.895 42.793 42.059 -0.270 0.000 1.111 21 L HN -0.213 nan 8.230 nan 0.000 0.475 22 M N 2.727 122.283 119.600 -0.073 0.000 2.505 22 M HA 0.083 4.563 4.480 -0.001 0.000 0.230 22 M C -0.418 175.878 176.300 -0.006 0.000 1.153 22 M CA 0.078 55.359 55.300 -0.032 0.000 0.997 22 M CB -0.384 32.207 32.600 -0.015 0.000 1.606 22 M HN 0.645 nan 8.290 nan 0.000 0.481 23 N N -1.348 117.355 118.700 0.005 0.000 2.260 23 N HA 0.291 5.030 4.740 -0.001 0.000 0.293 23 N C 0.113 175.656 175.510 0.054 0.000 1.058 23 N CA -0.884 52.181 53.050 0.026 0.000 0.824 23 N CB 1.133 39.634 38.487 0.024 0.000 1.551 23 N HN -0.091 nan 8.380 nan 0.000 0.475 24 R N 1.150 121.693 120.500 0.072 0.000 2.133 24 R HA -0.249 4.090 4.340 -0.001 0.000 0.245 24 R C 0.322 176.689 176.300 0.113 0.000 1.137 24 R CA 2.495 58.664 56.100 0.116 0.000 0.947 24 R CB -0.344 30.015 30.300 0.099 0.000 0.865 24 R HN 0.727 nan 8.270 nan 0.000 0.437 25 D N 0.215 120.658 120.400 0.072 0.000 2.104 25 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 25 D C 1.566 177.902 176.300 0.060 0.000 0.994 25 D CA 1.391 55.426 54.000 0.059 0.000 0.830 25 D CB -0.470 40.354 40.800 0.041 0.000 0.959 25 D HN 0.359 nan 8.370 nan 0.000 0.452 26 D N 0.618 121.051 120.400 0.055 0.000 2.144 26 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 26 D C 2.033 178.370 176.300 0.061 0.000 0.978 26 D CA 1.033 55.063 54.000 0.050 0.000 0.833 26 D CB -0.056 40.767 40.800 0.039 0.000 0.961 26 D HN 0.116 nan 8.370 nan 0.000 0.470 27 A N 1.070 123.945 122.820 0.092 0.000 1.877 27 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 27 A C 2.418 180.113 177.584 0.185 0.000 1.186 27 A CA 0.875 53.012 52.037 0.166 0.000 0.620 27 A CB -0.781 18.380 19.000 0.268 0.000 0.822 27 A HN 0.165 nan 8.150 nan 0.000 0.443 28 L N -1.228 120.081 121.223 0.144 0.000 2.093 28 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 28 L C 2.827 179.730 176.870 0.055 0.000 1.085 28 L CA 1.631 56.500 54.840 0.048 0.000 0.755 28 L CB -0.433 41.657 42.059 0.053 0.000 0.904 28 L HN 0.463 nan 8.230 nan 0.000 0.435 29 R N 0.002 120.531 120.500 0.047 0.000 2.066 29 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 29 R C 2.219 178.524 176.300 0.008 0.000 1.131 29 R CA 1.514 57.634 56.100 0.034 0.000 0.955 29 R CB -0.163 30.159 30.300 0.037 0.000 0.851 29 R HN 0.133 nan 8.270 nan 0.000 0.432 30 V N 0.578 120.500 119.914 0.013 0.000 2.343 30 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 30 V C 2.208 178.271 176.094 -0.051 0.000 1.051 30 V CA 2.268 64.576 62.300 0.013 0.000 1.036 30 V CB -0.535 31.323 31.823 0.058 0.000 0.654 30 V HN 0.476 nan 8.190 nan 0.000 0.451 31 T N 0.306 114.775 114.554 -0.141 0.000 2.777 31 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 31 T C 1.942 176.302 174.700 -0.566 0.000 1.040 31 T CA 1.433 63.309 62.100 -0.373 0.000 1.141 31 T CB -0.594 67.900 68.868 -0.624 0.000 0.868 31 T HN 0.612 nan 8.240 nan 0.000 0.444 32 G N 1.344 109.888 108.800 -0.427 0.000 2.418 32 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 32 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 32 G C 1.425 176.266 174.900 -0.099 0.000 1.158 32 G CA 0.659 45.652 45.100 -0.178 0.000 0.771 32 G HN 0.511 nan 8.290 nan 0.000 0.545 33 E N -0.253 119.912 120.200 -0.058 0.000 2.153 33 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 33 E C 2.509 179.125 176.600 0.025 0.000 0.988 33 E CA 1.278 57.676 56.400 -0.003 0.000 0.811 33 E CB -0.007 29.708 29.700 0.024 0.000 0.746 33 E HN 0.510 nan 8.360 nan 0.000 0.466 34 V N -1.412 118.502 119.914 -0.001 0.000 3.578 34 V HA 0.227 4.347 4.120 -0.001 0.000 0.290 34 V C 1.750 177.836 176.094 -0.013 0.000 1.376 34 V CA -0.021 62.343 62.300 0.108 0.000 1.083 34 V CB 0.417 32.315 31.823 0.124 0.000 0.911 34 V HN -0.032 nan 8.190 nan 0.000 0.433 35 R N 1.897 122.311 120.500 -0.144 0.000 2.170 35 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 35 R C 1.854 178.054 176.300 -0.167 0.000 1.145 35 R CA 2.218 58.220 56.100 -0.164 0.000 0.984 35 R CB -0.787 29.428 30.300 -0.141 0.000 0.869 35 R HN 0.710 nan 8.270 nan 0.000 0.455 36 E N -1.480 118.527 120.200 -0.322 0.000 2.204 36 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 36 E C 0.943 177.235 176.600 -0.514 0.000 0.989 36 E CA 1.227 57.331 56.400 -0.494 0.000 0.824 36 E CB -0.013 29.218 29.700 -0.782 0.000 0.756 36 E HN 0.561 nan 8.360 nan 0.000 0.477 37 Y N -0.426 119.867 120.300 -0.011 0.000 2.478 37 Y HA 0.219 4.769 4.550 -0.000 0.000 0.261 37 Y C 0.966 176.866 175.900 -0.000 0.000 1.127 37 Y CA -0.430 57.667 58.100 -0.005 0.000 1.288 37 Y CB 0.336 38.791 38.460 -0.007 0.000 1.084 37 Y HN -0.004 nan 8.280 nan 0.000 0.530 38 I N -3.015 117.607 120.570 0.086 0.000 3.095 38 I HA 0.485 4.655 4.170 -0.001 0.000 0.310 38 I C -0.729 175.408 176.117 0.034 0.000 1.196 38 I CA -0.960 60.380 61.300 0.067 0.000 0.985 38 I CB 2.672 40.710 38.000 0.064 0.000 1.250 38 I HN -0.121 nan 8.210 nan 0.000 0.446 39 D N 0.431 120.859 120.400 0.046 0.000 2.562 39 D HA 0.169 4.809 4.640 -0.001 0.000 0.246 39 D C -0.458 175.876 176.300 0.057 0.000 1.347 39 D CA 0.018 54.046 54.000 0.047 0.000 0.800 39 D CB 0.630 41.455 40.800 0.043 0.000 1.111 39 D HN 0.569 nan 8.370 nan 0.000 0.508 40 T N 0.377 114.964 114.554 0.055 0.000 2.879 40 T HA 0.547 4.896 4.350 -0.001 0.000 0.290 40 T C -0.757 173.966 174.700 0.039 0.000 0.993 40 T CA -0.525 61.606 62.100 0.051 0.000 0.975 40 T CB 2.430 71.333 68.868 0.057 0.000 0.981 40 T HN -0.103 nan 8.240 nan 0.000 0.439 41 V N 3.289 123.227 119.914 0.039 0.000 2.540 41 V HA 0.522 4.641 4.120 -0.001 0.000 0.302 41 V C -0.052 176.023 176.094 -0.032 0.000 1.035 41 V CA -1.023 61.297 62.300 0.034 0.000 0.873 41 V CB 2.043 33.940 31.823 0.124 0.000 0.992 41 V HN 0.742 nan 8.190 nan 0.000 0.428 42 K N 4.754 125.119 120.400 -0.059 0.000 2.264 42 K HA 0.610 4.930 4.320 -0.001 0.000 0.277 42 K C -1.111 175.409 176.600 -0.134 0.000 1.067 42 K CA -0.400 55.814 56.287 -0.121 0.000 0.900 42 K CB 0.718 33.150 32.500 -0.114 0.000 1.124 42 K HN 0.626 nan 8.250 nan 0.000 0.469 43 I N 3.603 124.058 120.570 -0.192 0.000 2.354 43 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 43 I C 0.657 176.684 176.117 -0.149 0.000 0.989 43 I CA -0.393 60.785 61.300 -0.204 0.000 1.188 43 I CB 1.888 39.721 38.000 -0.279 0.000 1.342 43 I HN 0.760 nan 8.210 nan 0.000 0.457 44 G N 3.667 112.428 108.800 -0.065 0.000 2.938 44 G HA2 0.266 4.225 3.960 -0.001 0.000 0.258 44 G HA3 0.266 4.225 3.960 -0.001 0.000 0.258 44 G C 0.167 175.120 174.900 0.088 0.000 1.356 44 G CA -0.221 44.888 45.100 0.014 0.000 1.052 44 G HN 0.585 nan 8.290 nan 0.000 0.550 45 Y N 0.362 120.713 120.300 0.086 0.000 2.293 45 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 45 Y C 0.056 175.923 175.900 -0.054 0.000 1.137 45 Y CA 0.859 58.919 58.100 -0.067 0.000 1.202 45 Y CB -0.461 37.914 38.460 -0.141 0.000 0.990 45 Y HN 0.319 nan 8.280 nan 0.000 0.537 46 P HA -0.233 nan 4.420 nan 0.000 0.216 46 P C 1.559 178.868 177.300 0.016 0.000 1.153 46 P CA 1.325 64.453 63.100 0.046 0.000 0.858 46 P CB 0.026 31.739 31.700 0.021 0.000 0.789 47 L N -1.031 120.190 121.223 -0.004 0.000 2.068 47 L HA -0.026 4.313 4.340 -0.001 0.000 0.204 47 L C 2.222 179.089 176.870 -0.005 0.000 1.076 47 L CA 1.625 56.447 54.840 -0.031 0.000 0.753 47 L CB -1.220 40.779 42.059 -0.100 0.000 0.910 47 L HN -0.211 nan 8.230 nan 0.000 0.439 48 V N -0.126 119.807 119.914 0.031 0.000 2.407 48 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 48 V C 2.510 178.629 176.094 0.042 0.000 1.055 48 V CA 1.874 64.208 62.300 0.057 0.000 1.049 48 V CB -0.376 31.529 31.823 0.137 0.000 0.662 48 V HN 0.425 nan 8.190 nan 0.000 0.455 49 L N -0.876 120.372 121.223 0.042 0.000 2.291 49 L HA -0.057 4.283 4.340 -0.001 0.000 0.214 49 L C 2.358 179.220 176.870 -0.013 0.000 1.120 49 L CA 1.086 55.918 54.840 -0.013 0.000 0.799 49 L CB -0.367 41.659 42.059 -0.056 0.000 0.925 49 L HN 0.294 nan 8.230 nan 0.000 0.446 50 S N -0.909 114.791 115.700 -0.001 0.000 2.439 50 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 50 S C 1.440 176.044 174.600 0.006 0.000 1.029 50 S CA 0.606 58.804 58.200 -0.002 0.000 0.946 50 S CB 0.208 63.408 63.200 -0.000 0.000 0.797 50 S HN 0.353 nan 8.310 nan 0.000 0.504 51 E N 0.389 120.596 120.200 0.011 0.000 2.562 51 E HA 0.353 4.703 4.350 -0.001 0.000 0.214 51 E C 0.736 177.350 176.600 0.023 0.000 0.979 51 E CA 0.175 56.588 56.400 0.021 0.000 1.002 51 E CB 0.879 30.600 29.700 0.035 0.000 1.048 51 E HN 0.392 nan 8.360 nan 0.000 0.488 52 G N 1.733 110.544 108.800 0.019 0.000 2.690 52 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.686 52 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.686 52 G C 0.583 175.504 174.900 0.035 0.000 1.277 52 G CA -0.215 44.899 45.100 0.023 0.000 0.799 52 G HN -0.035 nan 8.290 nan 0.000 0.613 53 M N 0.349 119.976 119.600 0.045 0.000 2.460 53 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 53 M C 1.799 178.131 176.300 0.054 0.000 1.071 53 M CA 1.322 56.662 55.300 0.066 0.000 1.096 53 M CB -0.762 31.886 32.600 0.080 0.000 1.408 53 M HN 0.618 nan 8.290 nan 0.000 0.463 54 D N 0.628 121.056 120.400 0.046 0.000 2.263 54 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 54 D C 1.760 178.098 176.300 0.063 0.000 0.971 54 D CA 0.771 54.800 54.000 0.049 0.000 0.867 54 D CB -0.200 40.626 40.800 0.043 0.000 0.929 54 D HN 0.288 nan 8.370 nan 0.000 0.492 55 I N 0.789 121.393 120.570 0.057 0.000 2.530 55 I HA -0.197 3.973 4.170 -0.001 0.000 0.257 55 I C 1.984 178.128 176.117 0.044 0.000 1.179 55 I CA 0.724 62.067 61.300 0.072 0.000 1.440 55 I CB -0.010 37.988 38.000 -0.003 0.000 1.087 55 I HN -0.036 nan 8.210 nan 0.000 0.440 56 I N -0.298 120.279 120.570 0.012 0.000 2.333 56 I HA -0.198 3.972 4.170 -0.001 0.000 0.246 56 I C 2.495 178.663 176.117 0.084 0.000 1.106 56 I CA 1.104 62.405 61.300 0.002 0.000 1.411 56 I CB -0.490 37.504 38.000 -0.009 0.000 1.082 56 I HN 0.222 nan 8.210 nan 0.000 0.420 57 A N 0.305 123.172 122.820 0.080 0.000 1.969 57 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 57 A C 2.251 179.889 177.584 0.091 0.000 1.169 57 A CA 1.733 53.815 52.037 0.076 0.000 0.635 57 A CB -0.538 18.494 19.000 0.053 0.000 0.810 57 A HN 0.496 nan 8.150 nan 0.000 0.445 58 E N -1.215 119.059 120.200 0.124 0.000 2.072 58 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 58 E C 1.586 178.260 176.600 0.124 0.000 0.985 58 E CA 1.247 57.711 56.400 0.106 0.000 0.801 58 E CB -0.264 29.520 29.700 0.140 0.000 0.750 58 E HN 0.510 nan 8.360 nan 0.000 0.452 59 F N 1.004 120.964 119.950 0.017 0.000 2.146 59 F HA -0.007 4.520 4.527 -0.001 0.000 0.298 59 F C 2.622 178.477 175.800 0.092 0.000 1.096 59 F CA 1.285 59.362 58.000 0.130 0.000 1.275 59 F CB -0.442 38.700 39.000 0.237 0.000 1.008 59 F HN -0.023 nan 8.300 nan 0.000 0.480 60 R N 0.442 121.094 120.500 0.252 0.000 2.091 60 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 60 R C 2.125 178.458 176.300 0.055 0.000 1.136 60 R CA 1.683 57.870 56.100 0.144 0.000 0.959 60 R CB -0.056 30.306 30.300 0.103 0.000 0.856 60 R HN 0.211 nan 8.270 nan 0.000 0.437 61 K N -0.642 119.757 120.400 -0.001 0.000 2.007 61 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 61 K C 2.259 178.771 176.600 -0.147 0.000 1.047 61 K CA 1.143 57.397 56.287 -0.055 0.000 0.937 61 K CB -0.172 32.295 32.500 -0.056 0.000 0.718 61 K HN 0.040 nan 8.250 nan 0.000 0.438 62 R N 0.056 120.373 120.500 -0.306 0.000 2.091 62 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 62 R C 1.545 177.446 176.300 -0.665 0.000 1.136 62 R CA 1.762 57.494 56.100 -0.614 0.000 0.959 62 R CB -0.026 29.623 30.300 -1.084 0.000 0.856 62 R HN 0.177 nan 8.270 nan 0.000 0.437 63 F N -2.024 117.888 119.950 -0.063 0.000 2.720 63 F HA 0.321 4.848 4.527 -0.000 0.000 0.301 63 F C 1.397 177.185 175.800 -0.020 0.000 1.103 63 F CA 0.109 58.075 58.000 -0.056 0.000 1.291 63 F CB 0.985 39.942 39.000 -0.073 0.000 1.086 63 F HN 0.171 nan 8.300 nan 0.000 0.592 64 G N 1.458 110.324 108.800 0.109 0.000 2.225 64 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.267 64 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.267 64 G C 0.232 175.194 174.900 0.104 0.000 1.024 64 G CA 0.166 45.314 45.100 0.079 0.000 0.784 64 G HN 0.535 nan 8.290 nan 0.000 0.507 65 C N -1.519 117.876 119.300 0.158 0.000 2.351 65 C HA 0.909 5.369 4.460 -0.001 0.000 0.359 65 C C 0.797 175.854 174.990 0.111 0.000 1.193 65 C CA -1.798 57.301 59.018 0.136 0.000 2.270 65 C CB 1.320 29.165 27.740 0.176 0.000 2.369 65 C HN 0.716 nan 8.230 nan 0.000 0.553 66 R N 1.297 121.845 120.500 0.079 0.000 2.410 66 R HA 0.631 4.971 4.340 -0.001 0.000 0.288 66 R C -0.710 175.621 176.300 0.051 0.000 1.051 66 R CA -0.397 55.737 56.100 0.057 0.000 1.021 66 R CB 0.417 30.742 30.300 0.042 0.000 1.032 66 R HN 0.759 nan 8.270 nan 0.000 0.481 67 I N 5.892 126.480 120.570 0.031 0.000 2.404 67 I HA 0.321 4.491 4.170 -0.001 0.000 0.293 67 I C -0.108 175.965 176.117 -0.072 0.000 0.992 67 I CA -0.686 60.606 61.300 -0.014 0.000 1.149 67 I CB 1.659 39.651 38.000 -0.014 0.000 1.315 67 I HN 0.637 nan 8.210 nan 0.000 0.446 68 I N 4.924 125.408 120.570 -0.144 0.000 2.382 68 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 68 I C 0.380 176.301 176.117 -0.327 0.000 1.002 68 I CA -0.674 60.488 61.300 -0.231 0.000 1.135 68 I CB 1.890 39.695 38.000 -0.325 0.000 1.288 68 I HN 0.623 nan 8.210 nan 0.000 0.448 69 A N 4.489 127.032 122.820 -0.461 0.000 2.343 69 A HA 0.172 4.492 4.320 -0.001 0.000 0.305 69 A C 0.029 177.146 177.584 -0.778 0.000 1.308 69 A CA -0.292 51.221 52.037 -0.873 0.000 0.949 69 A CB -0.075 18.073 19.000 -1.420 0.000 1.148 69 A HN 0.674 nan 8.150 nan 0.000 0.545 70 D N 3.085 123.193 120.400 -0.487 0.000 2.608 70 D HA 0.165 4.805 4.640 -0.001 0.000 0.224 70 D C 0.220 176.471 176.300 -0.082 0.000 1.123 70 D CA 0.021 53.874 54.000 -0.245 0.000 1.030 70 D CB -0.646 40.064 40.800 -0.151 0.000 1.093 70 D HN 0.584 nan 8.370 nan 0.000 0.497 71 F N 0.986 120.716 119.950 -0.367 0.000 2.749 71 F HA 0.102 4.629 4.527 -0.001 0.000 0.300 71 F C 1.219 176.975 175.800 -0.073 0.000 1.103 71 F CA -0.638 57.079 58.000 -0.471 0.000 1.342 71 F CB 0.219 38.948 39.000 -0.451 0.000 1.098 71 F HN -0.003 nan 8.300 nan 0.000 0.586 72 K N 1.395 121.856 120.400 0.102 0.000 3.311 72 K HA -0.181 4.139 4.320 -0.001 0.000 0.270 72 K C -0.399 176.352 176.600 0.252 0.000 0.927 72 K CA -0.248 56.087 56.287 0.080 0.000 0.706 72 K CB -1.745 30.788 32.500 0.055 0.000 1.418 72 K HN 0.019 nan 8.250 nan 0.000 0.459 73 V N 0.317 120.355 119.914 0.206 0.000 2.625 73 V HA 0.040 4.160 4.120 -0.001 0.000 0.305 73 V C 1.168 177.396 176.094 0.223 0.000 1.055 73 V CA 1.269 63.690 62.300 0.202 0.000 1.209 73 V CB 0.882 32.792 31.823 0.145 0.000 0.877 73 V HN 0.560 nan 8.190 nan 0.000 0.489 74 A N 3.635 126.569 122.820 0.190 0.000 3.292 74 A HA 0.441 4.761 4.320 -0.001 0.000 0.231 74 A C -0.168 177.467 177.584 0.086 0.000 0.952 74 A CA -0.420 51.707 52.037 0.150 0.000 1.044 74 A CB 0.037 19.107 19.000 0.117 0.000 1.236 74 A HN 0.745 nan 8.150 nan 0.000 0.525 75 D N 0.012 120.460 120.400 0.079 0.000 2.666 75 D HA 0.531 5.171 4.640 -0.001 0.000 0.252 75 D C 0.435 176.763 176.300 0.046 0.000 1.143 75 D CA -0.352 53.678 54.000 0.050 0.000 1.096 75 D CB 1.448 42.273 40.800 0.042 0.000 1.260 75 D HN 0.451 nan 8.370 nan 0.000 0.633 76 I N -1.897 118.693 120.570 0.033 0.000 2.945 76 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 76 I C -1.813 174.323 176.117 0.033 0.000 1.093 76 I CA -1.502 59.815 61.300 0.028 0.000 1.336 76 I CB 0.511 38.522 38.000 0.019 0.000 1.435 76 I HN 0.106 nan 8.210 nan 0.000 0.593 77 P HA -0.200 nan 4.420 nan 0.000 0.215 77 P C 1.122 178.441 177.300 0.033 0.000 1.163 77 P CA 1.753 64.873 63.100 0.034 0.000 0.894 77 P CB 0.104 31.821 31.700 0.028 0.000 0.791 78 E N -1.157 119.059 120.200 0.026 0.000 2.070 78 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 78 E C 2.033 178.649 176.600 0.026 0.000 1.004 78 E CA 1.873 58.287 56.400 0.024 0.000 0.805 78 E CB -1.609 28.102 29.700 0.018 0.000 0.744 78 E HN 0.261 nan 8.360 nan 0.000 0.451 79 T N 0.792 115.361 114.554 0.025 0.000 2.857 79 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 79 T C 1.478 176.199 174.700 0.034 0.000 1.048 79 T CA 1.040 63.154 62.100 0.025 0.000 1.139 79 T CB -0.264 68.616 68.868 0.019 0.000 0.874 79 T HN 0.064 nan 8.240 nan 0.000 0.455 80 N N 1.373 120.099 118.700 0.043 0.000 2.149 80 N HA -0.078 4.661 4.740 -0.001 0.000 0.188 80 N C 1.878 177.417 175.510 0.048 0.000 1.019 80 N CA 1.029 54.111 53.050 0.053 0.000 0.857 80 N CB -0.215 38.309 38.487 0.062 0.000 0.997 80 N HN 0.544 nan 8.380 nan 0.000 0.426 81 E N 0.517 120.745 120.200 0.047 0.000 2.077 81 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 81 E C 1.644 178.270 176.600 0.044 0.000 0.989 81 E CA 0.909 57.341 56.400 0.053 0.000 0.800 81 E CB 0.001 29.733 29.700 0.052 0.000 0.746 81 E HN 0.424 nan 8.360 nan 0.000 0.452 82 K N 0.426 120.847 120.400 0.034 0.000 2.097 82 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 82 K C 2.148 178.761 176.600 0.020 0.000 1.050 82 K CA 0.871 57.175 56.287 0.028 0.000 0.938 82 K CB -0.050 32.463 32.500 0.022 0.000 0.718 82 K HN 0.117 nan 8.250 nan 0.000 0.442 83 I N 0.812 121.396 120.570 0.023 0.000 2.202 83 I HA -0.326 3.843 4.170 -0.001 0.000 0.242 83 I C 2.396 178.495 176.117 -0.031 0.000 1.091 83 I CA 0.948 62.266 61.300 0.031 0.000 1.368 83 I CB -0.344 37.698 38.000 0.070 0.000 1.058 83 I HN 0.226 nan 8.210 nan 0.000 0.410 84 C N 0.217 119.467 119.300 -0.083 0.000 2.429 84 C HA -0.162 4.298 4.460 -0.001 0.000 0.277 84 C C 2.942 177.725 174.990 -0.346 0.000 1.262 84 C CA 0.834 59.660 59.018 -0.320 0.000 1.733 84 C CB -1.202 26.467 27.740 -0.119 0.000 2.010 84 C HN 0.437 nan 8.230 nan 0.000 0.483 85 R N 0.866 121.344 120.500 -0.036 0.000 2.081 85 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 85 R C 2.229 178.551 176.300 0.037 0.000 1.131 85 R CA 1.683 57.829 56.100 0.076 0.000 0.960 85 R CB -0.339 30.013 30.300 0.086 0.000 0.856 85 R HN 0.519 nan 8.270 nan 0.000 0.436 86 A N -0.402 122.418 122.820 0.001 0.000 1.930 86 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 86 A C 2.106 179.697 177.584 0.012 0.000 1.175 86 A CA 1.835 53.886 52.037 0.023 0.000 0.627 86 A CB -0.679 18.340 19.000 0.032 0.000 0.815 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 T N -0.232 114.275 114.554 -0.078 0.000 2.746 87 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 87 T C 1.463 176.084 174.700 -0.130 0.000 1.039 87 T CA 1.605 63.623 62.100 -0.138 0.000 1.142 87 T CB -0.404 68.249 68.868 -0.358 0.000 0.866 87 T HN 0.399 nan 8.240 nan 0.000 0.444 88 F N 1.482 121.445 119.950 0.023 0.000 2.259 88 F HA 0.189 4.716 4.527 -0.001 0.000 0.298 88 F C 2.259 178.068 175.800 0.015 0.000 1.088 88 F CA 0.149 58.153 58.000 0.007 0.000 1.358 88 F CB -0.577 38.428 39.000 0.008 0.000 1.040 88 F HN 0.093 nan 8.300 nan 0.000 0.505 89 K N 0.776 121.287 120.400 0.185 0.000 2.148 89 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 89 K C 2.031 178.686 176.600 0.090 0.000 1.050 89 K CA 1.138 57.496 56.287 0.118 0.000 0.942 89 K CB -0.211 32.341 32.500 0.086 0.000 0.724 89 K HN 0.136 nan 8.250 nan 0.000 0.446 90 A N -0.020 122.850 122.820 0.083 0.000 2.209 90 A HA 0.154 4.473 4.320 -0.001 0.000 0.212 90 A C 1.511 179.136 177.584 0.068 0.000 1.158 90 A CA 1.041 53.118 52.037 0.068 0.000 0.742 90 A CB -0.479 18.561 19.000 0.068 0.000 0.790 90 A HN 0.621 nan 8.150 nan 0.000 0.472 91 G N -2.406 106.449 108.800 0.092 0.000 2.179 91 G HA2 0.142 4.102 3.960 -0.001 0.000 0.220 91 G HA3 0.142 4.102 3.960 -0.001 0.000 0.220 91 G C 0.483 175.438 174.900 0.092 0.000 0.990 91 G CA 0.184 45.336 45.100 0.086 0.000 0.646 91 G HN 1.552 nan 8.290 nan 0.000 0.517 92 A N 0.318 123.195 122.820 0.096 0.000 2.520 92 A HA 0.489 4.809 4.320 -0.001 0.000 0.235 92 A C 1.163 178.843 177.584 0.159 0.000 1.065 92 A CA 1.056 53.135 52.037 0.071 0.000 0.764 92 A CB 0.250 19.222 19.000 -0.047 0.000 1.002 92 A HN 0.254 nan 8.150 nan 0.000 0.502 93 D N 0.194 120.648 120.400 0.090 0.000 2.301 93 D HA 0.310 4.950 4.640 -0.001 0.000 0.206 93 D C 0.644 177.020 176.300 0.127 0.000 0.979 93 D CA 1.566 55.610 54.000 0.074 0.000 0.874 93 D CB 0.361 41.187 40.800 0.042 0.000 0.968 93 D HN 0.699 nan 8.370 nan 0.000 0.510 94 A N 0.305 123.226 122.820 0.169 0.000 2.609 94 A HA 0.696 5.016 4.320 -0.001 0.000 0.291 94 A C -1.612 176.050 177.584 0.130 0.000 1.096 94 A CA -0.581 51.607 52.037 0.251 0.000 0.684 94 A CB 2.004 21.187 19.000 0.305 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.544 121.209 120.570 0.159 0.000 2.656 95 I HA 0.543 4.713 4.170 -0.001 0.000 0.292 95 I C -1.521 174.612 176.117 0.027 0.000 1.144 95 I CA -0.981 60.277 61.300 -0.070 0.000 1.038 95 I CB 1.572 39.462 38.000 -0.183 0.000 1.244 95 I HN 0.618 nan 8.210 nan 0.000 0.420 96 I N 7.389 127.917 120.570 -0.071 0.000 2.342 96 I HA 0.355 4.525 4.170 -0.001 0.000 0.291 96 I C -0.608 175.515 176.117 0.010 0.000 1.010 96 I CA -0.588 60.710 61.300 -0.004 0.000 1.308 96 I CB 1.489 39.437 38.000 -0.086 0.000 1.400 96 I HN 0.196 nan 8.210 nan 0.000 0.488 97 V N 5.888 125.832 119.914 0.050 0.000 2.628 97 V HA 0.333 4.453 4.120 -0.001 0.000 0.306 97 V C 0.086 176.237 176.094 0.096 0.000 1.045 97 V CA -0.771 61.578 62.300 0.082 0.000 0.905 97 V CB 1.846 33.726 31.823 0.095 0.000 0.997 97 V HN 0.564 nan 8.190 nan 0.000 0.436 98 H N 2.182 121.320 119.070 0.113 0.000 2.615 98 H HA 0.269 4.825 4.556 -0.001 0.000 0.363 98 H C 0.929 176.341 175.328 0.140 0.000 1.148 98 H CA 0.858 56.986 56.048 0.133 0.000 1.401 98 H CB 1.945 31.791 29.762 0.139 0.000 1.461 98 H HN 0.816 nan 8.280 nan 0.000 0.588 99 G N 2.019 111.023 108.800 0.339 0.000 2.709 99 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.208 99 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.208 99 G C 1.386 176.427 174.900 0.235 0.000 1.129 99 G CA -0.222 45.020 45.100 0.236 0.000 0.793 99 G HN 0.553 nan 8.290 nan 0.000 0.524 100 F N 2.471 122.496 119.950 0.124 0.000 2.184 100 F HA -0.028 4.498 4.527 -0.001 0.000 0.301 100 F C -0.114 175.700 175.800 0.024 0.000 1.076 100 F CA 1.160 59.195 58.000 0.058 0.000 1.295 100 F CB -0.380 38.630 39.000 0.016 0.000 1.026 100 F HN 0.136 nan 8.300 nan 0.000 0.494 101 P HA 0.169 nan 4.420 nan 0.000 0.237 101 P C -0.024 177.285 177.300 0.015 0.000 1.178 101 P CA 1.195 64.349 63.100 0.089 0.000 0.766 101 P CB -0.126 31.636 31.700 0.103 0.000 0.876 102 G N -1.344 107.458 108.800 0.003 0.000 2.555 102 G HA2 0.070 4.030 3.960 -0.001 0.000 0.686 102 G HA3 0.070 4.030 3.960 -0.001 0.000 0.686 102 G C 0.731 175.643 174.900 0.019 0.000 1.275 102 G CA -0.475 44.617 45.100 -0.014 0.000 0.871 102 G HN 0.086 nan 8.290 nan 0.000 0.603 103 A N -0.159 122.667 122.820 0.010 0.000 1.902 103 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 103 A C 2.191 179.790 177.584 0.025 0.000 1.181 103 A CA 2.706 54.756 52.037 0.022 0.000 0.623 103 A CB -0.640 18.369 19.000 0.015 0.000 0.818 103 A HN 1.518 nan 8.150 nan 0.000 0.443 104 D N -0.288 120.123 120.400 0.019 0.000 2.178 104 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 104 D C 1.798 178.117 176.300 0.032 0.000 0.980 104 D CA 1.632 55.645 54.000 0.022 0.000 0.842 104 D CB -0.881 39.928 40.800 0.015 0.000 0.948 104 D HN 0.295 nan 8.370 nan 0.000 0.472 105 S N -0.482 115.240 115.700 0.037 0.000 2.383 105 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 105 S C 2.153 176.790 174.600 0.062 0.000 1.026 105 S CA 0.743 58.974 58.200 0.051 0.000 0.981 105 S CB -0.119 63.117 63.200 0.060 0.000 0.818 105 S HN 0.207 nan 8.310 nan 0.000 0.472 106 V N 1.751 121.701 119.914 0.061 0.000 2.453 106 V HA -0.058 4.061 4.120 -0.001 0.000 0.247 106 V C 2.411 178.536 176.094 0.051 0.000 1.048 106 V CA 1.566 63.903 62.300 0.062 0.000 1.049 106 V CB -0.564 31.294 31.823 0.058 0.000 0.672 106 V HN 0.283 nan 8.190 nan 0.000 0.457 107 R N 1.544 122.069 120.500 0.042 0.000 2.120 107 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 107 R C 2.066 178.392 176.300 0.043 0.000 1.123 107 R CA 1.848 57.970 56.100 0.036 0.000 0.975 107 R CB -0.858 29.459 30.300 0.029 0.000 0.866 107 R HN 0.431 nan 8.270 nan 0.000 0.446 108 A N -0.494 122.354 122.820 0.048 0.000 1.969 108 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 108 A C 2.423 180.050 177.584 0.072 0.000 1.169 108 A CA 1.517 53.586 52.037 0.053 0.000 0.635 108 A CB -0.885 18.145 19.000 0.050 0.000 0.810 108 A HN 0.544 nan 8.150 nan 0.000 0.445 109 C N -0.950 118.397 119.300 0.079 0.000 2.489 109 C HA 0.038 4.498 4.460 -0.001 0.000 0.279 109 C C 2.573 177.641 174.990 0.129 0.000 1.266 109 C CA 0.783 59.866 59.018 0.109 0.000 1.707 109 C CB -1.496 26.304 27.740 0.100 0.000 2.059 109 C HN 0.626 nan 8.230 nan 0.000 0.481 110 L N 1.572 122.845 121.223 0.083 0.000 2.079 110 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 110 L C 2.351 179.250 176.870 0.049 0.000 1.081 110 L CA 1.381 56.254 54.840 0.055 0.000 0.752 110 L CB -0.734 41.340 42.059 0.025 0.000 0.896 110 L HN 0.460 nan 8.230 nan 0.000 0.433 111 N N -0.293 118.439 118.700 0.054 0.000 2.084 111 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 111 N C 1.845 177.389 175.510 0.056 0.000 1.030 111 N CA 1.405 54.481 53.050 0.043 0.000 0.849 111 N CB -0.485 38.028 38.487 0.042 0.000 1.012 111 N HN 0.157 nan 8.380 nan 0.000 0.423 112 V N 1.457 121.433 119.914 0.104 0.000 2.548 112 V HA -0.095 4.025 4.120 -0.001 0.000 0.249 112 V C 2.420 178.588 176.094 0.124 0.000 1.055 112 V CA 1.484 63.874 62.300 0.151 0.000 1.065 112 V CB -0.945 31.019 31.823 0.236 0.000 0.681 112 V HN 0.262 nan 8.190 nan 0.000 0.462 113 A N 1.453 124.347 122.820 0.123 0.000 1.858 113 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 113 A C 2.240 179.716 177.584 -0.180 0.000 1.190 113 A CA 2.009 53.965 52.037 -0.135 0.000 0.617 113 A CB -0.569 18.428 19.000 -0.006 0.000 0.827 113 A HN 0.755 nan 8.150 nan 0.000 0.443 114 E N -0.109 120.044 120.200 -0.077 0.000 2.204 114 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 114 E C 1.815 178.375 176.600 -0.066 0.000 0.989 114 E CA 1.336 57.691 56.400 -0.074 0.000 0.824 114 E CB -0.321 29.354 29.700 -0.041 0.000 0.756 114 E HN 0.758 nan 8.360 nan 0.000 0.477 115 E N 0.488 120.661 120.200 -0.044 0.000 2.072 115 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 115 E C 1.855 178.423 176.600 -0.053 0.000 0.985 115 E CA 1.360 57.744 56.400 -0.028 0.000 0.801 115 E CB -0.019 29.686 29.700 0.008 0.000 0.750 115 E HN 0.401 nan 8.360 nan 0.000 0.452 116 M N -0.823 118.717 119.600 -0.100 0.000 2.495 116 M HA 0.184 4.664 4.480 -0.001 0.000 0.237 116 M C 0.771 176.954 176.300 -0.194 0.000 1.131 116 M CA 0.594 55.813 55.300 -0.134 0.000 1.032 116 M CB 1.242 33.757 32.600 -0.142 0.000 1.513 116 M HN 0.269 nan 8.290 nan 0.000 0.488 117 G N 2.172 110.850 108.800 -0.202 0.000 2.289 117 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.280 117 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.280 117 G C -0.284 174.464 174.900 -0.253 0.000 1.089 117 G CA -0.188 44.803 45.100 -0.182 0.000 0.939 117 G HN 0.319 nan 8.290 nan 0.000 0.499 118 R N -0.758 119.504 120.500 -0.397 0.000 2.950 118 R HA 0.742 5.082 4.340 -0.001 0.000 0.253 118 R C -0.153 175.977 176.300 -0.284 0.000 1.168 118 R CA -0.838 54.979 56.100 -0.472 0.000 1.014 118 R CB 0.837 30.422 30.300 -1.191 0.000 1.228 118 R HN 0.314 nan 8.270 nan 0.000 0.487 119 E N 0.419 120.549 120.200 -0.117 0.000 2.263 119 E HA 0.501 4.851 4.350 -0.001 0.000 0.264 119 E C -0.779 175.915 176.600 0.157 0.000 0.923 119 E CA -0.991 55.412 56.400 0.006 0.000 0.802 119 E CB 2.561 32.291 29.700 0.050 0.000 1.228 119 E HN 0.091 nan 8.360 nan 0.000 0.417 120 V N 2.126 122.086 119.914 0.077 0.000 2.604 120 V HA 0.406 4.525 4.120 -0.001 0.000 0.305 120 V C -1.051 175.051 176.094 0.014 0.000 1.043 120 V CA -0.656 61.719 62.300 0.125 0.000 0.888 120 V CB 1.108 32.966 31.823 0.059 0.000 0.995 120 V HN 0.466 nan 8.190 nan 0.000 0.429 121 F N 4.519 124.446 119.950 -0.038 0.000 2.467 121 F HA 0.597 5.124 4.527 -0.001 0.000 0.336 121 F C -0.213 175.529 175.800 -0.095 0.000 1.123 121 F CA -0.723 57.234 58.000 -0.072 0.000 0.964 121 F CB 1.826 40.816 39.000 -0.016 0.000 1.136 121 F HN 0.295 nan 8.300 nan 0.000 0.447 122 L N 5.615 126.795 121.223 -0.071 0.000 2.265 122 L HA 0.506 4.846 4.340 -0.001 0.000 0.288 122 L C -1.031 175.899 176.870 0.101 0.000 1.058 122 L CA -0.656 54.172 54.840 -0.019 0.000 0.809 122 L CB 0.817 42.795 42.059 -0.134 0.000 1.179 122 L HN 0.520 nan 8.230 nan 0.000 0.429 123 L N 5.349 126.630 121.223 0.096 0.000 2.283 123 L HA 0.366 4.705 4.340 -0.001 0.000 0.287 123 L C 1.128 178.100 176.870 0.170 0.000 1.073 123 L CA 0.822 55.717 54.840 0.091 0.000 0.822 123 L CB 0.763 42.776 42.059 -0.076 0.000 1.186 123 L HN 0.936 nan 8.230 nan 0.000 0.436 124 T N 0.962 115.634 114.554 0.197 0.000 2.904 124 T HA 0.157 4.507 4.350 -0.001 0.000 0.243 124 T C 0.550 175.362 174.700 0.187 0.000 1.024 124 T CA 0.144 62.369 62.100 0.207 0.000 1.158 124 T CB -0.108 68.876 68.868 0.195 0.000 0.867 124 T HN 0.560 nan 8.240 nan 0.000 0.429 125 E N 0.066 120.353 120.200 0.145 0.000 2.222 125 E HA 0.537 4.887 4.350 -0.001 0.000 0.267 125 E C -1.101 175.572 176.600 0.123 0.000 0.884 125 E CA -0.675 55.799 56.400 0.124 0.000 0.764 125 E CB 1.797 31.544 29.700 0.078 0.000 1.169 125 E HN 0.344 nan 8.360 nan 0.000 0.413 126 M N 1.532 121.219 119.600 0.145 0.000 2.368 126 M HA 0.141 4.621 4.480 -0.001 0.000 0.311 126 M C 1.164 177.561 176.300 0.161 0.000 1.168 126 M CA -0.151 55.264 55.300 0.192 0.000 1.044 126 M CB 1.442 34.254 32.600 0.353 0.000 1.506 126 M HN 0.625 nan 8.290 nan 0.000 0.475 127 S N -1.108 114.713 115.700 0.201 0.000 2.548 127 S HA 0.029 4.499 4.470 -0.001 0.000 0.215 127 S C 0.487 175.185 174.600 0.163 0.000 0.976 127 S CA -0.292 57.992 58.200 0.139 0.000 0.908 127 S CB -0.442 62.816 63.200 0.097 0.000 0.781 127 S HN 0.759 nan 8.310 nan 0.000 0.519 128 H N 0.613 119.695 119.070 0.019 0.000 2.508 128 H HA 0.471 5.027 4.556 -0.001 0.000 0.358 128 H C -2.369 172.960 175.328 0.002 0.000 1.212 128 H CA -2.084 53.971 56.048 0.012 0.000 1.356 128 H CB -0.494 29.278 29.762 0.018 0.000 1.525 128 H HN -0.103 nan 8.280 nan 0.000 0.578 129 P HA -0.121 nan 4.420 nan 0.000 0.214 129 P C 1.755 178.906 177.300 -0.249 0.000 1.163 129 P CA 2.480 65.510 63.100 -0.116 0.000 0.889 129 P CB -0.446 31.231 31.700 -0.039 0.000 0.790 130 G N -0.135 108.496 108.800 -0.283 0.000 2.516 130 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.221 130 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.221 130 G C 1.520 176.144 174.900 -0.461 0.000 1.107 130 G CA 0.783 45.711 45.100 -0.287 0.000 0.747 130 G HN 0.371 nan 8.290 nan 0.000 0.567 131 A N 0.315 122.654 122.820 -0.802 0.000 2.178 131 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 131 A C 2.042 179.489 177.584 -0.227 0.000 1.157 131 A CA 1.592 53.347 52.037 -0.470 0.000 0.689 131 A CB -0.216 18.558 19.000 -0.376 0.000 0.787 131 A HN 0.480 nan 8.150 nan 0.000 0.465 132 E N -0.858 119.204 120.200 -0.231 0.000 2.285 132 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 132 E C 1.896 178.357 176.600 -0.231 0.000 0.997 132 E CA 0.530 56.826 56.400 -0.173 0.000 0.845 132 E CB -0.154 29.457 29.700 -0.148 0.000 0.782 132 E HN 0.664 nan 8.360 nan 0.000 0.491 133 M N -0.731 118.660 119.600 -0.349 0.000 2.067 133 M HA -0.138 4.342 4.480 -0.001 0.000 0.260 133 M C 0.993 176.744 176.300 -0.914 0.000 1.069 133 M CA 1.877 56.756 55.300 -0.702 0.000 1.117 133 M CB 0.003 32.095 32.600 -0.847 0.000 1.334 133 M HN 0.162 nan 8.290 nan 0.000 0.407 134 F N -2.740 117.183 119.950 -0.046 0.000 2.883 134 F HA 0.269 4.796 4.527 -0.000 0.000 0.351 134 F C 1.660 177.499 175.800 0.064 0.000 0.970 134 F CA -0.311 57.697 58.000 0.014 0.000 1.130 134 F CB 0.068 39.051 39.000 -0.028 0.000 1.015 134 F HN -0.095 nan 8.300 nan 0.000 0.585 135 I N 0.416 121.054 120.570 0.114 0.000 2.480 135 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 135 I C 2.516 178.731 176.117 0.164 0.000 1.124 135 I CA 1.087 62.475 61.300 0.145 0.000 1.444 135 I CB -0.253 37.784 38.000 0.062 0.000 1.098 135 I HN 0.199 nan 8.210 nan 0.000 0.428 136 Q N 1.363 121.207 119.800 0.073 0.000 2.124 136 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 136 Q C 2.134 178.177 176.000 0.070 0.000 0.977 136 Q CA 1.853 57.686 55.803 0.049 0.000 0.850 136 Q CB -0.221 28.512 28.738 -0.008 0.000 0.901 136 Q HN 0.533 nan 8.270 nan 0.000 0.429 137 G N -0.574 108.283 108.800 0.094 0.000 2.534 137 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.217 137 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.217 137 G C 1.104 176.074 174.900 0.115 0.000 1.128 137 G CA 0.611 45.767 45.100 0.094 0.000 0.784 137 G HN 0.443 nan 8.290 nan 0.000 0.542 138 A N -0.023 122.902 122.820 0.176 0.000 2.288 138 A HA 0.708 5.028 4.320 -0.001 0.000 0.216 138 A C 2.438 180.104 177.584 0.136 0.000 1.199 138 A CA 1.195 53.323 52.037 0.153 0.000 0.891 138 A CB -0.092 19.036 19.000 0.214 0.000 0.923 138 A HN 0.460 nan 8.150 nan 0.000 0.500 139 A N 1.144 124.049 122.820 0.140 0.000 1.892 139 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 139 A C 1.676 179.304 177.584 0.074 0.000 1.188 139 A CA 2.129 54.236 52.037 0.118 0.000 0.631 139 A CB -0.592 18.464 19.000 0.093 0.000 0.822 139 A HN 0.425 nan 8.150 nan 0.000 0.447 140 D N -0.895 119.530 120.400 0.042 0.000 2.117 140 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 140 D C 1.888 178.201 176.300 0.021 0.000 0.987 140 D CA 1.527 55.535 54.000 0.013 0.000 0.829 140 D CB -0.382 40.418 40.800 -0.001 0.000 0.961 140 D HN 0.765 nan 8.370 nan 0.000 0.460 141 E N 0.203 120.423 120.200 0.032 0.000 2.107 141 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 141 E C 2.286 178.913 176.600 0.045 0.000 0.982 141 E CA 0.318 56.734 56.400 0.027 0.000 0.809 141 E CB -0.004 29.704 29.700 0.014 0.000 0.756 141 E HN 0.216 nan 8.360 nan 0.000 0.459 142 I N 0.988 121.602 120.570 0.072 0.000 2.226 142 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 142 I C 2.544 178.742 176.117 0.136 0.000 1.100 142 I CA 1.062 62.426 61.300 0.108 0.000 1.374 142 I CB -0.291 37.806 38.000 0.161 0.000 1.057 142 I HN 0.176 nan 8.210 nan 0.000 0.413 143 A N 0.554 123.442 122.820 0.112 0.000 1.898 143 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 143 A C 2.459 180.084 177.584 0.069 0.000 1.181 143 A CA 1.528 53.621 52.037 0.093 0.000 0.620 143 A CB -0.608 18.367 19.000 -0.042 0.000 0.819 143 A HN 0.320 nan 8.150 nan 0.000 0.442 144 R N -0.860 119.662 120.500 0.036 0.000 2.081 144 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 144 R C 2.250 178.585 176.300 0.059 0.000 1.131 144 R CA 1.769 57.886 56.100 0.028 0.000 0.960 144 R CB -0.321 29.988 30.300 0.014 0.000 0.856 144 R HN 0.645 nan 8.270 nan 0.000 0.436 145 M N -0.325 119.317 119.600 0.070 0.000 2.117 145 M HA -0.086 4.393 4.480 -0.001 0.000 0.262 145 M C 1.913 178.273 176.300 0.100 0.000 1.065 145 M CA 2.185 57.526 55.300 0.069 0.000 1.114 145 M CB -0.296 32.340 32.600 0.059 0.000 1.361 145 M HN 0.267 nan 8.290 nan 0.000 0.408 146 G N -0.299 108.601 108.800 0.166 0.000 2.402 146 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.216 146 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.216 146 G C 1.319 176.352 174.900 0.222 0.000 1.162 146 G CA 0.984 46.209 45.100 0.207 0.000 0.777 146 G HN 0.401 nan 8.290 nan 0.000 0.539 147 V N 1.454 121.514 119.914 0.244 0.000 2.295 147 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 147 V C 2.559 178.712 176.094 0.100 0.000 1.049 147 V CA 2.187 64.593 62.300 0.176 0.000 1.024 147 V CB -0.456 31.416 31.823 0.082 0.000 0.648 147 V HN 0.253 nan 8.190 nan 0.000 0.447 148 D N 0.053 120.497 120.400 0.074 0.000 2.149 148 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 148 D C 2.002 178.328 176.300 0.043 0.000 0.990 148 D CA 1.146 55.174 54.000 0.048 0.000 0.839 148 D CB -0.192 40.630 40.800 0.036 0.000 0.948 148 D HN 0.357 nan 8.370 nan 0.000 0.460 149 L N -0.749 120.505 121.223 0.051 0.000 2.465 149 L HA 0.062 4.401 4.340 -0.001 0.000 0.224 149 L C 1.608 178.494 176.870 0.025 0.000 1.145 149 L CA 0.718 55.579 54.840 0.035 0.000 0.834 149 L CB -0.070 42.009 42.059 0.034 0.000 0.944 149 L HN 0.179 nan 8.230 nan 0.000 0.451 150 G N -0.624 108.197 108.800 0.035 0.000 2.163 150 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.213 150 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.213 150 G C 0.213 175.114 174.900 0.003 0.000 0.991 150 G CA -0.138 44.974 45.100 0.021 0.000 0.653 150 G HN 0.043 nan 8.290 nan 0.000 0.518 151 V N 0.975 120.886 119.914 -0.006 0.000 2.585 151 V HA 0.251 4.371 4.120 -0.001 0.000 0.296 151 V C 1.413 177.452 176.094 -0.091 0.000 1.035 151 V CA 1.231 63.454 62.300 -0.128 0.000 1.084 151 V CB 1.371 33.036 31.823 -0.263 0.000 0.953 151 V HN 0.404 nan 8.190 nan 0.000 0.483 152 K N 2.655 122.957 120.400 -0.164 0.000 2.360 152 K HA 0.249 4.568 4.320 -0.001 0.000 0.196 152 K C 0.090 176.648 176.600 -0.070 0.000 1.049 152 K CA -0.006 56.266 56.287 -0.024 0.000 1.049 152 K CB 0.428 32.903 32.500 -0.041 0.000 0.881 152 K HN 0.588 nan 8.250 nan 0.000 0.542 153 N N 0.606 119.037 118.700 -0.449 0.000 2.342 153 N HA 0.282 5.021 4.740 -0.001 0.000 0.293 153 N C -1.270 173.862 175.510 -0.630 0.000 1.026 153 N CA -0.292 52.421 53.050 -0.563 0.000 0.857 153 N CB 1.394 39.038 38.487 -1.404 0.000 1.256 153 N HN -0.103 nan 8.380 nan 0.000 0.484 154 Y N -0.484 119.803 120.300 -0.020 0.000 2.634 154 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 154 Y C -0.062 175.952 175.900 0.190 0.000 1.058 154 Y CA -0.949 57.208 58.100 0.094 0.000 1.081 154 Y CB 1.560 40.047 38.460 0.046 0.000 1.295 154 Y HN 0.068 nan 8.280 nan 0.000 0.487 155 V N 0.955 121.054 119.914 0.308 0.000 2.577 155 V HA 0.883 5.002 4.120 -0.001 0.000 0.303 155 V C -0.165 176.021 176.094 0.152 0.000 1.042 155 V CA -0.649 61.770 62.300 0.198 0.000 0.872 155 V CB 1.438 33.343 31.823 0.136 0.000 0.998 155 V HN 0.939 nan 8.190 nan 0.000 0.423 156 G N 3.873 112.737 108.800 0.106 0.000 2.605 156 G HA2 0.779 4.738 3.960 -0.001 0.000 0.296 156 G HA3 0.779 4.738 3.960 -0.001 0.000 0.296 156 G C -3.197 171.741 174.900 0.062 0.000 1.304 156 G CA -1.688 43.460 45.100 0.079 0.000 0.941 156 G HN 0.492 nan 8.290 nan 0.000 0.475 157 P HA 0.119 nan 4.420 nan 0.000 0.276 157 P C 0.712 178.039 177.300 0.045 0.000 1.264 157 P CA 0.100 63.229 63.100 0.050 0.000 0.769 157 P CB 1.927 33.654 31.700 0.046 0.000 0.840 158 S N 3.378 119.105 115.700 0.046 0.000 2.383 158 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 158 S C 1.711 176.336 174.600 0.042 0.000 1.026 158 S CA 1.969 60.197 58.200 0.048 0.000 0.981 158 S CB -1.041 62.181 63.200 0.036 0.000 0.818 158 S HN 0.617 nan 8.310 nan 0.000 0.472 159 T N -0.258 114.316 114.554 0.034 0.000 3.077 159 T HA 0.041 4.391 4.350 -0.001 0.000 0.269 159 T C 0.807 175.518 174.700 0.019 0.000 1.146 159 T CA 0.583 62.698 62.100 0.025 0.000 1.091 159 T CB -0.354 68.529 68.868 0.025 0.000 0.892 159 T HN 0.366 nan 8.240 nan 0.000 0.533 160 R N 1.052 121.564 120.500 0.020 0.000 2.644 160 R HA 0.232 4.572 4.340 -0.001 0.000 0.271 160 R C -2.212 174.091 176.300 0.005 0.000 1.687 160 R CA -1.681 54.422 56.100 0.006 0.000 1.655 160 R CB 1.207 31.502 30.300 -0.009 0.000 1.285 160 R HN 0.160 nan 8.270 nan 0.000 0.643 161 P HA -0.291 nan 4.420 nan 0.000 0.217 161 P C 1.070 178.331 177.300 -0.064 0.000 1.148 161 P CA 1.524 64.671 63.100 0.078 0.000 0.834 161 P CB 0.380 32.179 31.700 0.165 0.000 0.783 162 E N 0.316 120.475 120.200 -0.067 0.000 2.107 162 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 162 E C 1.912 178.404 176.600 -0.181 0.000 0.982 162 E CA 0.965 57.285 56.400 -0.134 0.000 0.809 162 E CB -0.701 28.957 29.700 -0.069 0.000 0.756 162 E HN 0.139 nan 8.360 nan 0.000 0.459 163 R N 0.317 120.745 120.500 -0.120 0.000 2.148 163 R HA 0.048 4.388 4.340 -0.001 0.000 0.223 163 R C 2.388 178.604 176.300 -0.140 0.000 1.088 163 R CA 0.552 56.589 56.100 -0.106 0.000 0.985 163 R CB -0.806 29.462 30.300 -0.053 0.000 0.880 163 R HN 0.251 nan 8.270 nan 0.000 0.451 164 L N 0.618 121.743 121.223 -0.163 0.000 2.217 164 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 164 L C 2.281 178.931 176.870 -0.367 0.000 1.107 164 L CA 1.431 56.177 54.840 -0.156 0.000 0.783 164 L CB -0.475 41.571 42.059 -0.023 0.000 0.919 164 L HN 0.032 nan 8.230 nan 0.000 0.442 165 S N -0.784 114.475 115.700 -0.735 0.000 2.387 165 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 165 S C 2.264 176.588 174.600 -0.460 0.000 1.026 165 S CA 1.143 58.684 58.200 -1.098 0.000 0.972 165 S CB -0.261 62.173 63.200 -1.276 0.000 0.814 165 S HN 0.478 nan 8.310 nan 0.000 0.477 166 R N 1.314 121.630 120.500 -0.308 0.000 2.075 166 R HA 0.141 4.481 4.340 -0.001 0.000 0.232 166 R C 2.215 178.423 176.300 -0.153 0.000 1.126 166 R CA 1.546 57.537 56.100 -0.182 0.000 0.963 166 R CB -1.018 29.204 30.300 -0.131 0.000 0.858 166 R HN 0.475 nan 8.270 nan 0.000 0.435 167 L N 0.199 121.330 121.223 -0.152 0.000 1.989 167 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 167 L C 2.583 179.357 176.870 -0.161 0.000 1.071 167 L CA 1.933 56.690 54.840 -0.138 0.000 0.749 167 L CB -0.631 41.367 42.059 -0.102 0.000 0.890 167 L HN 0.216 nan 8.230 nan 0.000 0.431 168 R N 1.237 121.656 120.500 -0.135 0.000 2.105 168 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 168 R C 2.097 178.349 176.300 -0.079 0.000 1.135 168 R CA 1.995 58.045 56.100 -0.083 0.000 0.967 168 R CB -0.453 29.857 30.300 0.016 0.000 0.861 168 R HN 0.657 nan 8.270 nan 0.000 0.442 169 E N -0.549 119.597 120.200 -0.090 0.000 2.358 169 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 169 E C 1.858 178.414 176.600 -0.074 0.000 1.010 169 E CA 0.930 57.292 56.400 -0.064 0.000 0.856 169 E CB -0.202 29.463 29.700 -0.059 0.000 0.795 169 E HN 0.446 nan 8.360 nan 0.000 0.504 170 I N 1.977 122.484 120.570 -0.105 0.000 2.277 170 I HA -0.139 4.030 4.170 -0.001 0.000 0.243 170 I C 2.660 178.695 176.117 -0.138 0.000 1.094 170 I CA 0.901 62.137 61.300 -0.108 0.000 1.393 170 I CB -0.158 37.772 38.000 -0.117 0.000 1.078 170 I HN 0.203 nan 8.210 nan 0.000 0.417 171 I N -1.101 119.338 120.570 -0.219 0.000 3.251 171 I HA 0.342 4.511 4.170 -0.001 0.000 0.277 171 I C 1.045 177.090 176.117 -0.120 0.000 1.268 171 I CA 0.305 61.441 61.300 -0.275 0.000 1.449 171 I CB -0.855 36.779 38.000 -0.610 0.000 1.083 171 I HN 0.233 nan 8.210 nan 0.000 0.464 172 G N 1.816 110.570 108.800 -0.077 0.000 2.795 172 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.664 172 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.664 172 G C 0.071 174.971 174.900 0.001 0.000 1.381 172 G CA -0.010 45.075 45.100 -0.025 0.000 0.853 172 G HN 0.284 nan 8.290 nan 0.000 0.545 173 Q N 0.246 120.058 119.800 0.020 0.000 2.311 173 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 173 Q C 2.125 178.159 176.000 0.056 0.000 0.954 173 Q CA 1.956 57.782 55.803 0.039 0.000 0.885 173 Q CB -0.110 28.650 28.738 0.036 0.000 0.963 173 Q HN 0.874 nan 8.270 nan 0.000 0.471 174 D N -0.793 119.639 120.400 0.054 0.000 2.347 174 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 174 D C 0.238 176.601 176.300 0.104 0.000 0.985 174 D CA 0.051 54.093 54.000 0.069 0.000 0.879 174 D CB 0.076 40.906 40.800 0.050 0.000 0.919 174 D HN -0.200 nan 8.370 nan 0.000 0.526 175 S N -0.058 115.709 115.700 0.111 0.000 2.601 175 S HA 0.303 4.773 4.470 -0.001 0.000 0.271 175 S C -0.600 174.142 174.600 0.237 0.000 1.305 175 S CA -0.628 57.682 58.200 0.184 0.000 1.022 175 S CB 0.681 63.990 63.200 0.181 0.000 0.940 175 S HN 0.192 nan 8.310 nan 0.000 0.525 176 F N 3.063 123.069 119.950 0.094 0.000 2.405 176 F HA 0.574 5.101 4.527 -0.000 0.000 0.355 176 F C -0.673 175.221 175.800 0.157 0.000 1.121 176 F CA -1.065 56.984 58.000 0.082 0.000 1.112 176 F CB 0.589 39.591 39.000 0.004 0.000 1.126 176 F HN 0.322 nan 8.300 nan 0.000 0.481 177 L N 8.722 129.759 121.223 -0.311 0.000 2.341 177 L HA 0.669 5.009 4.340 -0.001 0.000 0.278 177 L C -1.035 175.659 176.870 -0.294 0.000 1.005 177 L CA -0.716 54.035 54.840 -0.150 0.000 0.818 177 L CB 1.372 43.411 42.059 -0.034 0.000 1.259 177 L HN 0.565 nan 8.230 nan 0.000 0.418 178 I N 1.011 121.536 120.570 -0.075 0.000 2.646 178 I HA 0.828 4.997 4.170 -0.001 0.000 0.299 178 I C -0.821 175.301 176.117 0.009 0.000 1.036 178 I CA -0.534 60.728 61.300 -0.064 0.000 1.074 178 I CB 2.244 40.248 38.000 0.006 0.000 1.258 178 I HN 0.612 nan 8.210 nan 0.000 0.430 179 S N 5.753 121.453 115.700 -0.001 0.000 2.571 179 S HA 0.714 5.184 4.470 -0.001 0.000 0.284 179 S C -2.895 171.714 174.600 0.016 0.000 1.128 179 S CA -1.150 57.063 58.200 0.021 0.000 0.970 179 S CB 2.129 65.350 63.200 0.034 0.000 1.039 179 S HN 0.677 nan 8.310 nan 0.000 0.485 180 P HA 0.583 nan 4.420 nan 0.000 0.286 180 P C 0.417 177.732 177.300 0.025 0.000 1.292 180 P CA 0.019 63.129 63.100 0.017 0.000 0.842 180 P CB 1.303 33.012 31.700 0.015 0.000 1.207 181 G N -1.351 107.461 108.800 0.020 0.000 2.163 181 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.213 181 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.213 181 G C -0.257 174.649 174.900 0.011 0.000 0.991 181 G CA -0.221 44.892 45.100 0.022 0.000 0.653 181 G HN 0.474 nan 8.290 nan 0.000 0.518 182 V N 0.986 120.902 119.914 0.004 0.000 2.432 182 V HA 0.637 4.757 4.120 -0.001 0.000 0.271 182 V C 1.431 177.514 176.094 -0.019 0.000 1.046 182 V CA 1.397 63.694 62.300 -0.004 0.000 0.945 182 V CB 0.421 32.241 31.823 -0.005 0.000 0.992 182 V HN 1.934 nan 8.190 nan 0.000 0.471 183 G N 5.229 114.016 108.800 -0.021 0.000 3.185 183 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.242 183 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.242 183 G C 1.102 175.980 174.900 -0.037 0.000 1.754 183 G CA 0.163 45.242 45.100 -0.036 0.000 1.225 183 G HN 1.209 nan 8.290 nan 0.000 0.539 184 A N 0.067 122.857 122.820 -0.051 0.000 1.978 184 A HA 0.038 4.357 4.320 -0.001 0.000 0.220 184 A C 2.165 179.736 177.584 -0.021 0.000 1.170 184 A CA 2.510 54.520 52.037 -0.046 0.000 0.636 184 A CB -0.476 18.484 19.000 -0.066 0.000 0.810 184 A HN 0.692 nan 8.150 nan 0.000 0.448 185 Q N -2.197 117.596 119.800 -0.010 0.000 2.425 185 Q HA 0.264 4.604 4.340 -0.001 0.000 0.204 185 Q C 1.210 177.213 176.000 0.006 0.000 0.933 185 Q CA 0.432 56.239 55.803 0.006 0.000 0.939 185 Q CB 0.238 28.988 28.738 0.020 0.000 1.044 185 Q HN 0.876 nan 8.270 nan 0.000 0.513 186 G N 0.049 108.847 108.800 -0.002 0.000 2.195 186 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.224 186 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.224 186 G C 0.373 175.274 174.900 0.002 0.000 0.990 186 G CA -0.436 44.663 45.100 -0.002 0.000 0.639 186 G HN 0.504 nan 8.290 nan 0.000 0.514 187 G N 0.066 108.869 108.800 0.005 0.000 2.483 187 G HA2 0.464 4.424 3.960 -0.001 0.000 0.248 187 G HA3 0.464 4.424 3.960 -0.001 0.000 0.248 187 G C -0.431 174.471 174.900 0.003 0.000 1.248 187 G CA 0.659 45.765 45.100 0.010 0.000 0.838 187 G HN 0.450 nan 8.290 nan 0.000 0.566 188 D N 1.206 121.610 120.400 0.007 0.000 2.177 188 D HA 0.392 5.031 4.640 -0.001 0.000 0.247 188 D C -1.437 174.861 176.300 -0.004 0.000 1.063 188 D CA -1.929 52.069 54.000 -0.002 0.000 0.867 188 D CB 2.104 42.903 40.800 -0.001 0.000 1.168 188 D HN 0.014 nan 8.370 nan 0.000 0.445 189 P HA 0.010 nan 4.420 nan 0.000 0.218 189 P C 1.171 178.455 177.300 -0.026 0.000 1.149 189 P CA 0.995 64.084 63.100 -0.017 0.000 0.817 189 P CB 0.211 31.897 31.700 -0.022 0.000 0.785 190 G N 0.105 108.887 108.800 -0.030 0.000 2.464 190 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 190 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 190 G C 1.539 176.398 174.900 -0.068 0.000 1.218 190 G CA 0.536 45.607 45.100 -0.047 0.000 0.794 190 G HN 0.139 nan 8.290 nan 0.000 0.542 191 E N 0.445 120.620 120.200 -0.042 0.000 2.070 191 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 191 E C 2.799 179.375 176.600 -0.040 0.000 1.004 191 E CA 1.588 57.966 56.400 -0.037 0.000 0.805 191 E CB -0.963 28.758 29.700 0.035 0.000 0.744 191 E HN 0.333 nan 8.360 nan 0.000 0.451 192 T N 1.877 116.440 114.554 0.016 0.000 2.652 192 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 192 T C 1.960 176.651 174.700 -0.015 0.000 1.039 192 T CA 0.951 63.084 62.100 0.055 0.000 1.153 192 T CB -0.287 68.604 68.868 0.038 0.000 0.863 192 T HN 0.124 nan 8.240 nan 0.000 0.428 193 L N 0.603 121.786 121.223 -0.067 0.000 2.633 193 L HA 0.037 4.377 4.340 -0.001 0.000 0.235 193 L C 2.514 179.272 176.870 -0.188 0.000 1.163 193 L CA 0.585 55.371 54.840 -0.091 0.000 0.859 193 L CB -0.353 41.668 42.059 -0.064 0.000 0.973 193 L HN 0.184 nan 8.230 nan 0.000 0.451 194 R N -0.984 119.292 120.500 -0.374 0.000 2.153 194 R HA -0.020 4.319 4.340 -0.001 0.000 0.218 194 R C 1.507 177.350 176.300 -0.763 0.000 1.072 194 R CA 1.182 56.889 56.100 -0.655 0.000 0.990 194 R CB 0.076 29.749 30.300 -1.044 0.000 0.889 194 R HN 0.315 nan 8.270 nan 0.000 0.452 195 F N -0.501 119.437 119.950 -0.021 0.000 2.557 195 F HA 0.355 4.881 4.527 -0.001 0.000 0.278 195 F C 1.028 176.803 175.800 -0.042 0.000 1.051 195 F CA -0.642 57.341 58.000 -0.028 0.000 1.357 195 F CB 0.062 39.046 39.000 -0.027 0.000 1.104 195 F HN -0.153 nan 8.300 nan 0.000 0.654 196 A N 0.692 123.572 122.820 0.100 0.000 2.354 196 A HA 0.215 4.534 4.320 -0.001 0.000 0.269 196 A C 0.182 177.728 177.584 -0.063 0.000 1.109 196 A CA -0.279 51.759 52.037 0.002 0.000 0.800 196 A CB 0.078 19.080 19.000 0.003 0.000 1.045 196 A HN 0.351 nan 8.150 nan 0.000 0.489 197 D N 0.633 120.937 120.400 -0.160 0.000 2.183 197 D HA 0.304 4.943 4.640 -0.001 0.000 0.203 197 D C 0.638 176.886 176.300 -0.087 0.000 0.969 197 D CA 1.996 55.912 54.000 -0.140 0.000 0.842 197 D CB 0.140 40.749 40.800 -0.318 0.000 0.957 197 D HN 0.766 nan 8.370 nan 0.000 0.484 198 A N -0.082 122.658 122.820 -0.133 0.000 2.594 198 A HA 0.600 4.919 4.320 -0.001 0.000 0.295 198 A C -1.182 176.383 177.584 -0.033 0.000 1.071 198 A CA -0.914 51.100 52.037 -0.037 0.000 0.685 198 A CB 0.880 19.900 19.000 0.034 0.000 1.285 198 A HN 0.155 nan 8.150 nan 0.000 0.405 199 I N -0.958 119.610 120.570 -0.005 0.000 2.607 199 I HA 0.770 4.940 4.170 -0.001 0.000 0.305 199 I C -0.767 175.352 176.117 0.004 0.000 0.995 199 I CA -0.912 60.387 61.300 -0.002 0.000 1.148 199 I CB 1.535 39.535 38.000 -0.001 0.000 1.323 199 I HN 0.465 nan 8.210 nan 0.000 0.461 200 I N 4.611 125.181 120.570 0.001 0.000 2.354 200 I HA 0.468 4.638 4.170 -0.001 0.000 0.292 200 I C -0.763 175.358 176.117 0.007 0.000 0.989 200 I CA -0.801 60.500 61.300 0.001 0.000 1.188 200 I CB 1.940 39.934 38.000 -0.011 0.000 1.342 200 I HN 0.331 nan 8.210 nan 0.000 0.457 201 V N 5.503 125.426 119.914 0.015 0.000 2.525 201 V HA 0.551 4.670 4.120 -0.001 0.000 0.299 201 V C 0.466 176.580 176.094 0.033 0.000 1.034 201 V CA -0.327 61.978 62.300 0.008 0.000 0.863 201 V CB 1.327 33.146 31.823 -0.006 0.000 0.999 201 V HN 0.956 nan 8.190 nan 0.000 0.423 202 G N 3.128 111.936 108.800 0.014 0.000 2.534 202 G HA2 0.106 4.066 3.960 -0.001 0.000 0.224 202 G HA3 0.106 4.066 3.960 -0.001 0.000 0.224 202 G C 1.118 175.780 174.900 -0.397 0.000 1.822 202 G CA -0.096 45.048 45.100 0.073 0.000 0.805 202 G HN 0.540 nan 8.290 nan 0.000 0.649 203 R N 0.589 120.684 120.500 -0.675 0.000 2.103 203 R HA -0.077 4.262 4.340 -0.001 0.000 0.242 203 R C 2.862 178.867 176.300 -0.491 0.000 1.142 203 R CA 1.654 57.207 56.100 -0.912 0.000 0.960 203 R CB -0.440 29.580 30.300 -0.466 0.000 0.858 203 R HN 0.300 nan 8.270 nan 0.000 0.439 204 S N 0.243 115.783 115.700 -0.267 0.000 2.420 204 S HA -0.124 4.346 4.470 -0.001 0.000 0.237 204 S C 1.756 176.274 174.600 -0.136 0.000 1.023 204 S CA 1.114 59.219 58.200 -0.158 0.000 0.991 204 S CB -0.079 63.060 63.200 -0.101 0.000 0.792 204 S HN 0.260 nan 8.310 nan 0.000 0.488 205 I N -0.514 119.968 120.570 -0.147 0.000 3.136 205 I HA 0.009 4.179 4.170 -0.001 0.000 0.262 205 I C 1.932 178.048 176.117 -0.003 0.000 1.132 205 I CA 0.361 61.628 61.300 -0.056 0.000 1.450 205 I CB -0.245 37.758 38.000 0.005 0.000 1.315 205 I HN 0.355 nan 8.210 nan 0.000 0.460 206 Y N 0.695 120.997 120.300 0.003 0.000 2.616 206 Y HA 0.187 4.737 4.550 -0.000 0.000 0.296 206 Y C 1.471 177.378 175.900 0.011 0.000 1.154 206 Y CA 0.665 58.771 58.100 0.010 0.000 1.325 206 Y CB -0.747 37.724 38.460 0.018 0.000 1.007 206 Y HN 0.066 nan 8.280 nan 0.000 0.542 207 L N 0.369 121.556 121.223 -0.061 0.000 2.766 207 L HA 0.519 4.859 4.340 -0.001 0.000 0.242 207 L C 1.140 177.999 176.870 -0.018 0.000 1.136 207 L CA -0.263 54.572 54.840 -0.007 0.000 0.933 207 L CB -0.034 41.961 42.059 -0.107 0.000 1.241 207 L HN 0.246 nan 8.230 nan 0.000 0.522 208 A N -0.117 122.687 122.820 -0.026 0.000 2.386 208 A HA 0.103 4.423 4.320 -0.001 0.000 0.248 208 A C 0.699 178.285 177.584 0.005 0.000 1.082 208 A CA -0.283 51.742 52.037 -0.020 0.000 0.789 208 A CB 0.357 19.339 19.000 -0.029 0.000 1.025 208 A HN 0.129 nan 8.150 nan 0.000 0.490 209 D N 0.132 120.533 120.400 0.001 0.000 2.123 209 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 209 D C 0.299 176.607 176.300 0.014 0.000 0.992 209 D CA 1.748 55.754 54.000 0.009 0.000 0.833 209 D CB 0.047 40.849 40.800 0.003 0.000 0.954 209 D HN 0.535 nan 8.370 nan 0.000 0.455 210 N N -0.412 118.293 118.700 0.008 0.000 2.626 210 N HA 0.165 4.905 4.740 -0.001 0.000 0.249 210 N C -2.249 173.267 175.510 0.010 0.000 1.021 210 N CA -1.913 51.144 53.050 0.012 0.000 0.886 210 N CB 1.891 40.382 38.487 0.006 0.000 1.149 210 N HN -0.279 nan 8.380 nan 0.000 0.517 211 P HA -0.127 nan 4.420 nan 0.000 0.214 211 P C 1.015 178.329 177.300 0.023 0.000 1.163 211 P CA 1.753 64.871 63.100 0.030 0.000 0.889 211 P CB 0.257 31.990 31.700 0.055 0.000 0.790 212 A N -0.109 122.745 122.820 0.057 0.000 1.892 212 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 212 A C 2.342 179.892 177.584 -0.057 0.000 1.188 212 A CA 2.561 54.660 52.037 0.103 0.000 0.631 212 A CB -1.703 17.410 19.000 0.189 0.000 0.822 212 A HN 0.212 nan 8.150 nan 0.000 0.447 213 A N -0.311 122.485 122.820 -0.041 0.000 1.877 213 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 213 A C 2.545 180.058 177.584 -0.118 0.000 1.186 213 A CA 2.299 54.287 52.037 -0.081 0.000 0.620 213 A CB -1.119 17.858 19.000 -0.038 0.000 0.822 213 A HN 1.163 nan 8.150 nan 0.000 0.443 214 A N -0.158 122.611 122.820 -0.085 0.000 1.883 214 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 214 A C 2.518 180.028 177.584 -0.125 0.000 1.186 214 A CA 2.338 54.324 52.037 -0.086 0.000 0.624 214 A CB -1.049 17.916 19.000 -0.057 0.000 0.822 214 A HN 1.095 nan 8.150 nan 0.000 0.444 215 A N -0.371 122.355 122.820 -0.156 0.000 1.898 215 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 215 A C 2.497 179.844 177.584 -0.395 0.000 1.181 215 A CA 1.958 53.871 52.037 -0.207 0.000 0.620 215 A CB -0.963 17.963 19.000 -0.123 0.000 0.819 215 A HN 1.049 nan 8.150 nan 0.000 0.442 216 A N -0.413 122.031 122.820 -0.626 0.000 1.898 216 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 216 A C 2.392 179.807 177.584 -0.281 0.000 1.181 216 A CA 1.852 53.504 52.037 -0.641 0.000 0.620 216 A CB -1.344 17.302 19.000 -0.590 0.000 0.819 216 A HN 0.705 nan 8.150 nan 0.000 0.442 217 G N 0.029 108.708 108.800 -0.201 0.000 2.418 217 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 217 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 217 G C 1.522 176.363 174.900 -0.098 0.000 1.158 217 G CA 1.144 46.172 45.100 -0.120 0.000 0.771 217 G HN 0.480 nan 8.290 nan 0.000 0.545 218 I N 0.563 121.070 120.570 -0.105 0.000 2.202 218 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 218 I C 2.617 178.695 176.117 -0.064 0.000 1.091 218 I CA 0.790 62.046 61.300 -0.073 0.000 1.368 218 I CB -0.197 37.764 38.000 -0.065 0.000 1.058 218 I HN 0.112 nan 8.210 nan 0.000 0.410 219 I N 0.415 120.935 120.570 -0.082 0.000 2.423 219 I HA -0.264 3.906 4.170 -0.001 0.000 0.254 219 I C 2.486 178.581 176.117 -0.038 0.000 1.151 219 I CA 1.094 62.365 61.300 -0.048 0.000 1.421 219 I CB -0.372 37.600 38.000 -0.046 0.000 1.079 219 I HN 0.294 nan 8.210 nan 0.000 0.431 220 E N 0.725 120.891 120.200 -0.056 0.000 2.028 220 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 220 E C 2.377 178.959 176.600 -0.031 0.000 0.984 220 E CA 1.672 58.048 56.400 -0.039 0.000 0.800 220 E CB -0.347 29.324 29.700 -0.047 0.000 0.758 220 E HN 0.486 nan 8.360 nan 0.000 0.448 221 S N 0.313 115.991 115.700 -0.037 0.000 2.469 221 S HA -0.067 4.403 4.470 -0.001 0.000 0.238 221 S C 2.078 176.662 174.600 -0.027 0.000 0.998 221 S CA 0.728 58.910 58.200 -0.031 0.000 0.957 221 S CB -0.326 62.854 63.200 -0.033 0.000 0.764 221 S HN 0.164 nan 8.310 nan 0.000 0.514 222 I N 0.605 121.160 120.570 -0.026 0.000 2.585 222 I HA 0.037 4.207 4.170 -0.001 0.000 0.254 222 I C 2.531 178.639 176.117 -0.015 0.000 1.129 222 I CA 0.557 61.844 61.300 -0.021 0.000 1.455 222 I CB -0.166 37.825 38.000 -0.015 0.000 1.111 222 I HN 0.196 nan 8.210 nan 0.000 0.433 223 K N 1.940 122.334 120.400 -0.011 0.000 2.052 223 K HA -0.283 4.037 4.320 -0.001 0.000 0.215 223 K C 1.732 178.328 176.600 -0.007 0.000 1.053 223 K CA 2.494 58.778 56.287 -0.004 0.000 0.934 223 K CB -0.457 32.041 32.500 -0.003 0.000 0.717 223 K HN 0.532 nan 8.250 nan 0.000 0.450 224 D N 0.169 120.562 120.400 -0.012 0.000 2.117 224 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 224 D C 0.847 177.137 176.300 -0.017 0.000 0.987 224 D CA 0.557 54.549 54.000 -0.013 0.000 0.829 224 D CB -0.320 40.471 40.800 -0.015 0.000 0.961 224 D HN 0.082 nan 8.370 nan 0.000 0.460 225 L N 0.000 121.209 121.223 -0.023 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 225 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502