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 3nh1_1_B DATA FIRST_RESID 4 DATA SEQUENCE NAQLTGLCDR FRGFYPVVID VETAGFNAKT DALLEIAAIT LKMDEQGWLM DATA SEQUENCE PDTTLHFHVE PFVGANLQPE ALAFNGIDPN DPDRGAVSEY EALHEIFKVV DATA SEQUENCE RKGIKASGCN RAIMVAHNAN FDHSFMMAAA ERASLKRNPF HPFATFDTAA DATA SEQUENCE LAGLALGQTV LSKACQTAGM DFDSTQAHSA LYDTERTAVL FCEIVNRWKR DATA SEQUENCE LGGWPLSAA 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.532 175.510 0.036 0.000 1.280 4 N CA 0.000 53.067 53.050 0.029 0.000 0.885 4 N CB 0.000 38.501 38.487 0.024 0.000 1.341 5 A N -0.217 122.629 122.820 0.044 0.000 2.067 5 A HA -0.107 4.214 4.320 0.001 0.000 0.219 5 A C 1.752 179.367 177.584 0.052 0.000 1.158 5 A CA 1.304 53.377 52.037 0.060 0.000 0.661 5 A CB -0.699 18.350 19.000 0.081 0.000 0.801 5 A HN 0.543 nan 8.150 nan 0.000 0.452 6 Q N -0.894 118.927 119.800 0.035 0.000 2.234 6 Q HA -0.119 4.222 4.340 0.001 0.000 0.206 6 Q C 0.727 176.744 176.000 0.028 0.000 0.980 6 Q CA 0.931 56.751 55.803 0.028 0.000 0.869 6 Q CB -0.212 28.535 28.738 0.016 0.000 0.912 6 Q HN 0.507 nan 8.270 nan 0.000 0.436 7 L N 0.370 121.610 121.223 0.027 0.000 2.700 7 L HA 0.055 4.395 4.340 0.001 0.000 0.234 7 L C 1.799 178.684 176.870 0.024 0.000 1.156 7 L CA 0.835 55.688 54.840 0.022 0.000 0.946 7 L CB -0.560 41.510 42.059 0.018 0.000 1.216 7 L HN 0.197 nan 8.230 nan 0.000 0.493 8 T N -5.431 109.143 114.554 0.035 0.000 3.037 8 T HA 0.273 4.624 4.350 0.001 0.000 0.252 8 T C 1.556 176.275 174.700 0.031 0.000 1.073 8 T CA 0.653 62.774 62.100 0.035 0.000 1.091 8 T CB 0.437 69.338 68.868 0.054 0.000 0.935 8 T HN 0.303 nan 8.240 nan 0.000 0.488 9 G N 1.138 109.961 108.800 0.038 0.000 2.176 9 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 9 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 9 G C 0.630 175.551 174.900 0.036 0.000 0.979 9 G CA 0.430 45.552 45.100 0.037 0.000 0.641 9 G HN 0.591 nan 8.290 nan 0.000 0.530 10 L N 1.555 122.813 121.223 0.058 0.000 2.043 10 L HA -0.113 4.227 4.340 0.001 0.000 0.212 10 L C 3.109 180.040 176.870 0.101 0.000 1.075 10 L CA 3.384 58.273 54.840 0.082 0.000 0.752 10 L CB -0.849 41.299 42.059 0.149 0.000 0.891 10 L HN 1.044 nan 8.230 nan 0.000 0.432 11 C N -2.291 117.078 119.300 0.115 0.000 2.449 11 C HA 0.027 4.488 4.460 0.001 0.000 0.283 11 C C 1.845 176.881 174.990 0.077 0.000 1.453 11 C CA 0.265 59.355 59.018 0.120 0.000 1.779 11 C CB -1.403 26.396 27.740 0.098 0.000 1.779 11 C HN 0.538 nan 8.230 nan 0.000 0.546 12 D N 0.338 120.767 120.400 0.049 0.000 2.366 12 D HA 0.042 4.682 4.640 0.001 0.000 0.205 12 D C 2.318 178.632 176.300 0.024 0.000 1.022 12 D CA 0.464 54.497 54.000 0.056 0.000 0.868 12 D CB -0.262 40.585 40.800 0.079 0.000 0.953 12 D HN 0.426 nan 8.370 nan 0.000 0.514 13 R N 0.155 120.563 120.500 -0.153 0.000 2.075 13 R HA 0.057 4.398 4.340 0.001 0.000 0.226 13 R C 0.428 176.260 176.300 -0.780 0.000 1.114 13 R CA 0.978 56.714 56.100 -0.607 0.000 0.972 13 R CB -0.356 29.378 30.300 -0.943 0.000 0.869 13 R HN 0.036 nan 8.270 nan 0.000 0.437 14 F N 1.736 121.671 119.950 -0.024 0.000 2.739 14 F HA 0.271 4.798 4.527 0.001 0.000 0.345 14 F C -0.106 175.638 175.800 -0.094 0.000 1.373 14 F CA -0.906 57.102 58.000 0.013 0.000 1.160 14 F CB 0.451 39.597 39.000 0.243 0.000 1.137 14 F HN -0.053 nan 8.300 nan 0.000 0.524 15 R N -0.658 119.838 120.500 -0.007 0.000 3.266 15 R HA -0.220 4.121 4.340 0.001 0.000 0.245 15 R C 0.700 176.920 176.300 -0.134 0.000 0.941 15 R CA 0.651 56.685 56.100 -0.110 0.000 0.638 15 R CB -2.920 27.257 30.300 -0.206 0.000 1.019 15 R HN 0.959 nan 8.270 nan 0.000 0.462 16 G N -3.033 105.788 108.800 0.036 0.000 2.179 16 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 16 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 16 G C -0.077 175.016 174.900 0.321 0.000 0.977 16 G CA 0.080 45.258 45.100 0.129 0.000 0.641 16 G HN 0.380 nan 8.290 nan 0.000 0.533 17 F N 0.186 120.218 119.950 0.136 0.000 2.396 17 F HA 0.568 5.095 4.527 0.001 0.000 0.343 17 F C 0.445 176.337 175.800 0.153 0.000 1.104 17 F CA -2.134 55.915 58.000 0.081 0.000 1.161 17 F CB 0.734 39.715 39.000 -0.032 0.000 1.146 17 F HN 0.112 nan 8.300 nan 0.000 0.522 18 Y N 6.265 126.620 120.300 0.092 0.000 2.504 18 Y HA 0.379 4.929 4.550 0.001 0.000 0.339 18 Y C -2.351 173.507 175.900 -0.069 0.000 0.974 18 Y CA -3.243 54.873 58.100 0.027 0.000 1.232 18 Y CB 0.663 39.091 38.460 -0.052 0.000 1.108 18 Y HN 0.274 nan 8.280 nan 0.000 0.509 19 P HA 0.105 nan 4.420 nan 0.000 0.276 19 P C -1.127 175.961 177.300 -0.354 0.000 1.253 19 P CA 0.204 63.114 63.100 -0.317 0.000 0.766 19 P CB 1.560 33.135 31.700 -0.209 0.000 0.845 20 V N 5.104 124.891 119.914 -0.211 0.000 2.444 20 V HA 0.174 4.294 4.120 0.001 0.000 0.294 20 V C 0.415 176.496 176.094 -0.022 0.000 1.022 20 V CA -0.911 61.352 62.300 -0.061 0.000 0.850 20 V CB 2.100 34.017 31.823 0.157 0.000 0.992 20 V HN 0.254 nan 8.190 nan 0.000 0.426 21 V N 6.219 126.099 119.914 -0.057 0.000 2.488 21 V HA 0.393 4.514 4.120 0.001 0.000 0.277 21 V C 0.022 176.124 176.094 0.012 0.000 1.046 21 V CA -0.049 62.218 62.300 -0.056 0.000 0.986 21 V CB 0.951 32.740 31.823 -0.057 0.000 0.989 21 V HN 0.566 nan 8.190 nan 0.000 0.475 22 I N 4.013 124.590 120.570 0.012 0.000 2.533 22 I HA 0.499 4.669 4.170 0.001 0.000 0.290 22 I C -0.727 175.418 176.117 0.047 0.000 1.056 22 I CA -0.401 60.914 61.300 0.025 0.000 1.057 22 I CB 2.023 40.010 38.000 -0.022 0.000 1.240 22 I HN 0.723 nan 8.210 nan 0.000 0.423 23 D N 4.848 125.281 120.400 0.054 0.000 2.787 23 D HA 0.606 5.247 4.640 0.001 0.000 0.246 23 D C -1.057 175.294 176.300 0.084 0.000 1.150 23 D CA -0.381 53.671 54.000 0.085 0.000 0.864 23 D CB 2.283 43.126 40.800 0.073 0.000 1.481 23 D HN 0.361 nan 8.370 nan 0.000 0.509 24 V N 0.720 120.699 119.914 0.109 0.000 2.715 24 V HA 0.757 4.878 4.120 0.001 0.000 0.310 24 V C -0.705 175.441 176.094 0.086 0.000 1.054 24 V CA -0.677 61.662 62.300 0.065 0.000 0.928 24 V CB 1.930 33.744 31.823 -0.014 0.000 1.007 24 V HN 0.498 nan 8.190 nan 0.000 0.437 25 E N 2.403 122.634 120.200 0.051 0.000 2.195 25 E HA 0.695 5.046 4.350 0.001 0.000 0.271 25 E C -0.198 176.379 176.600 -0.039 0.000 0.923 25 E CA -0.254 56.180 56.400 0.057 0.000 0.790 25 E CB 2.235 31.992 29.700 0.095 0.000 1.155 25 E HN 1.097 nan 8.360 nan 0.000 0.402 26 T N -2.832 111.677 114.554 -0.074 0.000 2.804 26 T HA 0.677 5.028 4.350 0.001 0.000 0.290 26 T C -0.110 174.555 174.700 -0.059 0.000 1.099 26 T CA -0.785 61.218 62.100 -0.162 0.000 1.011 26 T CB 1.547 70.091 68.868 -0.540 0.000 1.291 26 T HN 0.279 nan 8.240 nan 0.000 0.523 27 A N -0.086 122.723 122.820 -0.019 0.000 2.842 27 A HA 0.809 5.129 4.320 0.001 0.000 0.298 27 A C 0.906 178.470 177.584 -0.035 0.000 1.293 27 A CA 0.198 52.222 52.037 -0.022 0.000 0.959 27 A CB -1.131 17.862 19.000 -0.011 0.000 1.119 27 A HN 1.867 nan 8.150 nan 0.000 0.564 28 G N -1.906 106.844 108.800 -0.083 0.000 2.369 28 G HA2 0.265 4.226 3.960 0.001 0.000 0.293 28 G HA3 0.265 4.226 3.960 0.001 0.000 0.293 28 G C -0.387 174.528 174.900 0.026 0.000 1.301 28 G CA -0.658 44.347 45.100 -0.158 0.000 0.913 28 G HN 0.082 nan 8.290 nan 0.000 0.540 29 F N 0.605 120.754 119.950 0.330 0.000 2.776 29 F HA 0.361 4.889 4.527 0.001 0.000 0.300 29 F C 1.347 177.393 175.800 0.410 0.000 1.116 29 F CA -0.467 57.816 58.000 0.471 0.000 1.375 29 F CB 0.423 39.594 39.000 0.286 0.000 1.109 29 F HN 0.288 nan 8.300 nan 0.000 0.585 30 N N 0.865 119.809 118.700 0.406 0.000 2.439 30 N HA 0.286 5.026 4.740 0.001 0.000 0.249 30 N C 0.964 176.340 175.510 -0.225 0.000 1.003 30 N CA 0.286 53.404 53.050 0.112 0.000 0.942 30 N CB 1.562 40.111 38.487 0.102 0.000 1.115 30 N HN 0.096 nan 8.380 nan 0.000 0.505 31 A N 4.522 126.900 122.820 -0.737 0.000 1.972 31 A HA -0.102 4.218 4.320 0.001 0.000 0.219 31 A C 1.886 179.106 177.584 -0.607 0.000 1.169 31 A CA 1.187 52.366 52.037 -1.429 0.000 0.635 31 A CB -0.028 18.269 19.000 -1.172 0.000 0.810 31 A HN 0.561 nan 8.150 nan 0.000 0.446 32 K N -0.614 119.597 120.400 -0.316 0.000 2.186 32 K HA -0.031 4.290 4.320 0.001 0.000 0.202 32 K C 1.897 178.473 176.600 -0.041 0.000 1.052 32 K CA 1.778 57.952 56.287 -0.188 0.000 0.965 32 K CB -0.467 31.957 32.500 -0.127 0.000 0.746 32 K HN 0.709 nan 8.250 nan 0.000 0.457 33 T N -2.224 112.368 114.554 0.063 0.000 2.955 33 T HA 0.131 4.481 4.350 0.001 0.000 0.251 33 T C 0.325 175.200 174.700 0.291 0.000 1.002 33 T CA -0.398 61.828 62.100 0.210 0.000 0.970 33 T CB 0.353 69.290 68.868 0.115 0.000 1.091 33 T HN -0.193 nan 8.240 nan 0.000 0.495 34 D N 2.248 122.804 120.400 0.261 0.000 2.225 34 D HA 0.617 5.257 4.640 0.001 0.000 0.249 34 D C -0.037 176.485 176.300 0.371 0.000 1.052 34 D CA -0.349 53.809 54.000 0.263 0.000 0.909 34 D CB 1.607 42.579 40.800 0.287 0.000 1.186 34 D HN 0.473 nan 8.370 nan 0.000 0.431 35 A N 1.522 124.420 122.820 0.131 0.000 2.511 35 A HA 0.202 4.522 4.320 0.001 0.000 0.242 35 A C -0.095 177.622 177.584 0.223 0.000 1.069 35 A CA -0.255 51.826 52.037 0.073 0.000 0.763 35 A CB 0.035 18.983 19.000 -0.086 0.000 1.001 35 A HN 0.468 nan 8.150 nan 0.000 0.498 36 L N 3.378 124.778 121.223 0.294 0.000 2.281 36 L HA 0.392 4.732 4.340 0.001 0.000 0.285 36 L C 0.352 177.283 176.870 0.102 0.000 1.074 36 L CA 0.325 55.279 54.840 0.190 0.000 0.817 36 L CB 0.353 42.557 42.059 0.242 0.000 1.168 36 L HN 0.720 nan 8.230 nan 0.000 0.434 37 L N 3.415 124.669 121.223 0.052 0.000 2.575 37 L HA 0.439 4.780 4.340 0.001 0.000 0.228 37 L C 0.401 177.318 176.870 0.078 0.000 1.075 37 L CA 0.042 54.920 54.840 0.062 0.000 0.867 37 L CB 0.286 42.376 42.059 0.052 0.000 1.097 37 L HN 0.716 nan 8.230 nan 0.000 0.485 38 E N 0.133 120.368 120.200 0.059 0.000 2.388 38 E HA 0.453 4.803 4.350 0.001 0.000 0.282 38 E C -1.815 174.824 176.600 0.065 0.000 1.026 38 E CA -0.481 55.948 56.400 0.048 0.000 0.820 38 E CB 2.922 32.654 29.700 0.052 0.000 1.226 38 E HN -0.001 nan 8.360 nan 0.000 0.432 39 I N 2.301 122.932 120.570 0.102 0.000 2.722 39 I HA 0.751 4.922 4.170 0.001 0.000 0.292 39 I C -1.911 174.320 176.117 0.190 0.000 1.267 39 I CA -0.421 60.951 61.300 0.121 0.000 1.036 39 I CB 1.620 39.677 38.000 0.095 0.000 1.281 39 I HN 0.643 nan 8.210 nan 0.000 0.423 40 A N 5.654 128.546 122.820 0.119 0.000 2.365 40 A HA 0.978 5.299 4.320 0.001 0.000 0.318 40 A C -1.193 176.436 177.584 0.075 0.000 1.091 40 A CA -0.318 51.766 52.037 0.079 0.000 0.763 40 A CB 1.706 20.657 19.000 -0.082 0.000 1.248 40 A HN 1.014 nan 8.150 nan 0.000 0.442 41 A N 1.678 124.554 122.820 0.093 0.000 2.393 41 A HA 0.786 5.106 4.320 0.001 0.000 0.306 41 A C -1.023 176.607 177.584 0.078 0.000 1.050 41 A CA -0.321 51.781 52.037 0.108 0.000 0.724 41 A CB 0.833 19.945 19.000 0.186 0.000 1.248 41 A HN 0.760 nan 8.150 nan 0.000 0.424 42 I N 2.604 123.208 120.570 0.057 0.000 2.468 42 I HA 0.303 4.474 4.170 0.001 0.000 0.285 42 I C 0.585 176.716 176.117 0.022 0.000 1.039 42 I CA -0.442 60.880 61.300 0.037 0.000 1.074 42 I CB 2.421 40.428 38.000 0.012 0.000 1.228 42 I HN 0.834 nan 8.210 nan 0.000 0.436 43 T N 4.843 119.417 114.554 0.033 0.000 2.816 43 T HA 0.702 5.052 4.350 0.001 0.000 0.282 43 T C -0.197 174.474 174.700 -0.048 0.000 0.993 43 T CA -0.555 61.523 62.100 -0.036 0.000 0.994 43 T CB 1.310 70.223 68.868 0.074 0.000 1.025 43 T HN 0.352 nan 8.240 nan 0.000 0.529 44 L N 0.704 121.843 121.223 -0.140 0.000 2.301 44 L HA 0.741 5.081 4.340 0.001 0.000 0.264 44 L C -0.093 176.784 176.870 0.012 0.000 1.016 44 L CA -1.362 53.463 54.840 -0.024 0.000 0.821 44 L CB 2.121 44.200 42.059 0.033 0.000 1.346 44 L HN 0.917 nan 8.230 nan 0.000 0.429 45 K N 0.684 121.131 120.400 0.079 0.000 2.509 45 K HA 0.686 5.006 4.320 0.001 0.000 0.266 45 K C -1.383 175.285 176.600 0.113 0.000 0.987 45 K CA -0.893 55.456 56.287 0.104 0.000 0.868 45 K CB 2.782 35.345 32.500 0.105 0.000 1.421 45 K HN 0.501 nan 8.250 nan 0.000 0.444 46 M N 3.120 122.782 119.600 0.104 0.000 2.205 46 M HA 0.182 4.662 4.480 0.001 0.000 0.344 46 M C -0.925 175.425 176.300 0.084 0.000 1.085 46 M CA -0.390 54.964 55.300 0.090 0.000 1.001 46 M CB 1.229 33.863 32.600 0.057 0.000 1.626 46 M HN 0.864 nan 8.290 nan 0.000 0.442 47 D N 3.530 123.994 120.400 0.107 0.000 2.414 47 D HA -0.025 4.615 4.640 0.001 0.000 0.259 47 D C 0.749 177.081 176.300 0.054 0.000 1.269 47 D CA 0.024 54.086 54.000 0.103 0.000 1.028 47 D CB 0.272 41.170 40.800 0.163 0.000 1.093 47 D HN 0.753 nan 8.370 nan 0.000 0.545 48 E N -0.891 119.344 120.200 0.058 0.000 2.265 48 E HA -0.257 4.093 4.350 0.001 0.000 0.196 48 E C 1.375 177.964 176.600 -0.019 0.000 0.996 48 E CA 1.026 57.441 56.400 0.025 0.000 0.832 48 E CB -0.410 29.313 29.700 0.039 0.000 0.756 48 E HN 0.582 nan 8.360 nan 0.000 0.491 49 Q N 0.013 119.791 119.800 -0.036 0.000 2.392 49 Q HA 0.147 4.487 4.340 0.001 0.000 0.203 49 Q C 0.746 176.459 176.000 -0.478 0.000 0.917 49 Q CA 0.422 56.108 55.803 -0.195 0.000 0.939 49 Q CB 0.915 29.607 28.738 -0.077 0.000 1.063 49 Q HN 0.543 nan 8.270 nan 0.000 0.516 50 G N 0.574 109.175 108.800 -0.332 0.000 2.134 50 G HA2 -0.196 3.764 3.960 0.001 0.000 0.209 50 G HA3 -0.196 3.764 3.960 0.001 0.000 0.209 50 G C -0.638 174.060 174.900 -0.337 0.000 0.993 50 G CA -0.537 44.374 45.100 -0.315 0.000 0.669 50 G HN 0.253 nan 8.290 nan 0.000 0.519 51 W N -0.560 120.766 121.300 0.044 0.000 2.316 51 W HA 0.710 5.370 4.660 0.001 0.000 0.321 51 W C 0.471 177.013 176.519 0.038 0.000 1.203 51 W CA -1.279 56.088 57.345 0.037 0.000 1.214 51 W CB 0.872 30.352 29.460 0.034 0.000 1.169 51 W HN 0.164 nan 8.180 nan 0.000 0.561 52 L N 5.426 126.822 121.223 0.290 0.000 2.312 52 L HA 0.585 4.925 4.340 0.001 0.000 0.281 52 L C 0.016 176.995 176.870 0.182 0.000 1.070 52 L CA -0.507 54.451 54.840 0.196 0.000 0.805 52 L CB 0.480 42.643 42.059 0.174 0.000 1.174 52 L HN 0.531 nan 8.230 nan 0.000 0.434 53 M N 3.159 122.851 119.600 0.153 0.000 2.644 53 M HA 0.641 5.121 4.480 0.001 0.000 0.273 53 M C -2.790 173.571 176.300 0.101 0.000 1.253 53 M CA -1.906 53.466 55.300 0.120 0.000 0.852 53 M CB 1.631 34.296 32.600 0.108 0.000 1.708 53 M HN 0.151 nan 8.290 nan 0.000 0.471 54 P HA 0.169 nan 4.420 nan 0.000 0.269 54 P C -1.031 176.305 177.300 0.059 0.000 1.209 54 P CA 0.336 63.473 63.100 0.061 0.000 0.776 54 P CB 0.712 32.438 31.700 0.043 0.000 0.876 55 D N 0.599 121.033 120.400 0.055 0.000 2.949 55 D HA 0.078 4.718 4.640 0.001 0.000 0.247 55 D C -0.270 176.066 176.300 0.060 0.000 1.552 55 D CA 0.956 54.995 54.000 0.065 0.000 1.231 55 D CB 0.083 40.933 40.800 0.083 0.000 0.990 55 D HN 0.178 nan 8.370 nan 0.000 0.270 56 T N 0.386 114.981 114.554 0.069 0.000 2.824 56 T HA 0.587 4.937 4.350 0.001 0.000 0.280 56 T C -0.573 174.161 174.700 0.057 0.000 0.995 56 T CA -0.389 61.751 62.100 0.066 0.000 1.009 56 T CB 1.632 70.552 68.868 0.088 0.000 0.955 56 T HN -0.020 nan 8.240 nan 0.000 0.452 57 T N 4.686 119.264 114.554 0.040 0.000 2.824 57 T HA 0.606 4.957 4.350 0.001 0.000 0.280 57 T C -0.798 173.916 174.700 0.023 0.000 0.995 57 T CA -0.763 61.353 62.100 0.026 0.000 1.009 57 T CB 0.682 69.552 68.868 0.002 0.000 0.955 57 T HN 0.132 nan 8.240 nan 0.000 0.452 58 L N 2.671 123.913 121.223 0.032 0.000 2.354 58 L HA 0.566 4.906 4.340 0.001 0.000 0.264 58 L C -0.317 176.545 176.870 -0.013 0.000 1.008 58 L CA -0.663 54.175 54.840 -0.003 0.000 0.819 58 L CB 1.827 43.971 42.059 0.141 0.000 1.339 58 L HN 0.815 nan 8.230 nan 0.000 0.420 59 H N 2.096 120.918 119.070 -0.414 0.000 3.128 59 H HA 0.471 5.028 4.556 0.001 0.000 0.336 59 H C -1.916 173.030 175.328 -0.636 0.000 1.026 59 H CA -0.342 55.492 56.048 -0.356 0.000 1.376 59 H CB 1.495 31.111 29.762 -0.243 0.000 1.882 59 H HN 0.404 nan 8.280 nan 0.000 0.479 60 F N 3.427 123.273 119.950 -0.175 0.000 2.565 60 F HA 0.314 4.841 4.527 0.001 0.000 0.313 60 F C 0.007 175.580 175.800 -0.378 0.000 1.091 60 F CA -0.792 57.064 58.000 -0.240 0.000 0.915 60 F CB 1.674 40.628 39.000 -0.076 0.000 1.208 60 F HN 0.482 nan 8.300 nan 0.000 0.453 61 H N 2.179 121.254 119.070 0.008 0.000 2.502 61 H HA 0.580 5.137 4.556 0.001 0.000 0.327 61 H C -0.771 174.597 175.328 0.068 0.000 1.099 61 H CA -0.520 55.537 56.048 0.015 0.000 1.323 61 H CB 2.057 31.797 29.762 -0.037 0.000 1.450 61 H HN 0.271 nan 8.280 nan 0.000 0.502 62 V N 3.140 123.144 119.914 0.150 0.000 2.540 62 V HA 0.061 4.182 4.120 0.001 0.000 0.302 62 V C 0.369 176.513 176.094 0.083 0.000 1.035 62 V CA -0.999 61.361 62.300 0.100 0.000 0.873 62 V CB 2.159 34.029 31.823 0.079 0.000 0.992 62 V HN 0.682 nan 8.190 nan 0.000 0.428 63 E N 4.560 124.800 120.200 0.067 0.000 2.324 63 E HA 0.229 4.580 4.350 0.001 0.000 0.271 63 E C -2.408 174.217 176.600 0.042 0.000 1.028 63 E CA -1.696 54.731 56.400 0.044 0.000 0.890 63 E CB 1.105 30.828 29.700 0.037 0.000 1.004 63 E HN 0.410 nan 8.360 nan 0.000 0.431 64 P HA -0.082 nan 4.420 nan 0.000 0.262 64 P C -0.181 177.062 177.300 -0.095 0.000 1.182 64 P CA 0.240 63.284 63.100 -0.093 0.000 0.761 64 P CB 0.001 31.601 31.700 -0.166 0.000 0.795 65 F N 2.369 122.333 119.950 0.024 0.000 2.535 65 F HA 0.189 4.716 4.527 0.001 0.000 0.332 65 F C 0.533 176.339 175.800 0.010 0.000 1.208 65 F CA -1.221 56.788 58.000 0.014 0.000 1.330 65 F CB -0.350 38.658 39.000 0.012 0.000 1.167 65 F HN 0.075 nan 8.300 nan 0.000 0.597 66 V N 3.424 123.479 119.914 0.235 0.000 2.509 66 V HA 0.331 4.451 4.120 0.001 0.000 0.297 66 V C 1.042 177.210 176.094 0.124 0.000 1.014 66 V CA 1.083 63.450 62.300 0.112 0.000 1.127 66 V CB -0.077 31.811 31.823 0.109 0.000 0.925 66 V HN 1.559 nan 8.190 nan 0.000 0.480 67 G N 4.273 113.053 108.800 -0.032 0.000 2.159 67 G HA2 -0.132 3.828 3.960 0.001 0.000 0.256 67 G HA3 -0.132 3.828 3.960 0.001 0.000 0.256 67 G C 0.481 175.289 174.900 -0.152 0.000 0.977 67 G CA 0.214 45.299 45.100 -0.025 0.000 0.652 67 G HN 1.972 nan 8.290 nan 0.000 0.531 68 A N -0.342 122.106 122.820 -0.619 0.000 2.483 68 A HA 0.539 4.859 4.320 0.001 0.000 0.238 68 A C 0.530 177.912 177.584 -0.336 0.000 1.070 68 A CA 0.625 52.098 52.037 -0.939 0.000 0.770 68 A CB 0.148 18.146 19.000 -1.669 0.000 1.008 68 A HN 0.616 nan 8.150 nan 0.000 0.497 69 N N -0.359 118.244 118.700 -0.163 0.000 2.524 69 N HA 0.490 5.231 4.740 0.001 0.000 0.283 69 N C -1.452 174.020 175.510 -0.063 0.000 1.142 69 N CA -0.405 52.606 53.050 -0.065 0.000 0.984 69 N CB 0.790 39.282 38.487 0.009 0.000 1.155 69 N HN 0.396 nan 8.380 nan 0.000 0.467 70 L N 2.642 123.837 121.223 -0.046 0.000 2.388 70 L HA 0.212 4.553 4.340 0.001 0.000 0.267 70 L C -0.642 176.215 176.870 -0.022 0.000 0.995 70 L CA -0.588 54.230 54.840 -0.036 0.000 0.864 70 L CB 1.341 43.373 42.059 -0.044 0.000 1.216 70 L HN 0.366 nan 8.230 nan 0.000 0.430 71 Q N 4.047 123.834 119.800 -0.021 0.000 2.296 71 Q HA 0.239 4.580 4.340 0.001 0.000 0.262 71 Q C -1.667 174.318 176.000 -0.025 0.000 0.981 71 Q CA -1.707 54.082 55.803 -0.023 0.000 0.905 71 Q CB 1.135 29.848 28.738 -0.041 0.000 1.186 71 Q HN 0.280 nan 8.270 nan 0.000 0.399 72 P HA -0.184 nan 4.420 nan 0.000 0.217 72 P C 0.938 178.239 177.300 0.002 0.000 1.150 72 P CA 1.236 64.333 63.100 -0.004 0.000 0.832 72 P CB 0.380 32.081 31.700 0.001 0.000 0.787 73 E N 0.148 120.347 120.200 -0.003 0.000 2.150 73 E HA -0.111 4.239 4.350 0.001 0.000 0.193 73 E C 1.959 178.562 176.600 0.006 0.000 0.985 73 E CA 1.414 57.820 56.400 0.010 0.000 0.814 73 E CB -1.361 28.345 29.700 0.009 0.000 0.752 73 E HN 0.182 nan 8.360 nan 0.000 0.466 74 A N 2.152 124.937 122.820 -0.057 0.000 1.898 74 A HA -0.056 4.265 4.320 0.001 0.000 0.216 74 A C 2.487 180.096 177.584 0.042 0.000 1.181 74 A CA 1.074 53.067 52.037 -0.073 0.000 0.620 74 A CB -0.717 18.181 19.000 -0.169 0.000 0.819 74 A HN 0.193 nan 8.150 nan 0.000 0.442 75 L N -0.769 120.465 121.223 0.018 0.000 2.046 75 L HA -0.195 4.145 4.340 0.001 0.000 0.208 75 L C 3.092 179.985 176.870 0.037 0.000 1.077 75 L CA 1.144 56.001 54.840 0.027 0.000 0.747 75 L CB -0.742 41.323 42.059 0.009 0.000 0.896 75 L HN 0.441 nan 8.230 nan 0.000 0.432 76 A N -0.122 122.722 122.820 0.041 0.000 1.940 76 A HA -0.263 4.057 4.320 0.001 0.000 0.219 76 A C 2.159 179.777 177.584 0.056 0.000 1.176 76 A CA 1.566 53.627 52.037 0.040 0.000 0.631 76 A CB -0.725 18.300 19.000 0.042 0.000 0.814 76 A HN 0.408 nan 8.150 nan 0.000 0.446 77 F N 2.252 122.166 119.950 -0.058 0.000 2.074 77 F HA -0.155 4.373 4.527 0.001 0.000 0.293 77 F C 2.152 177.911 175.800 -0.069 0.000 1.116 77 F CA 1.981 59.931 58.000 -0.084 0.000 1.212 77 F CB -0.324 38.603 39.000 -0.122 0.000 0.998 77 F HN 0.495 nan 8.300 nan 0.000 0.471 78 N N -0.792 117.925 118.700 0.029 0.000 2.422 78 N HA 0.083 4.824 4.740 0.001 0.000 0.181 78 N C 1.423 176.909 175.510 -0.040 0.000 1.080 78 N CA 0.757 53.784 53.050 -0.038 0.000 0.893 78 N CB 0.050 38.615 38.487 0.130 0.000 0.973 78 N HN 0.425 nan 8.380 nan 0.000 0.456 79 G N 1.307 110.088 108.800 -0.031 0.000 2.160 79 G HA2 -0.263 3.698 3.960 0.001 0.000 0.251 79 G HA3 -0.263 3.698 3.960 0.001 0.000 0.251 79 G C -0.122 174.781 174.900 0.005 0.000 1.008 79 G CA -0.037 45.049 45.100 -0.022 0.000 0.724 79 G HN 0.408 nan 8.290 nan 0.000 0.514 80 I N 1.057 121.640 120.570 0.023 0.000 2.325 80 I HA 0.261 4.432 4.170 0.001 0.000 0.291 80 I C -0.251 175.877 176.117 0.018 0.000 1.019 80 I CA -0.519 60.802 61.300 0.034 0.000 1.302 80 I CB 1.252 39.287 38.000 0.058 0.000 1.401 80 I HN 0.059 nan 8.210 nan 0.000 0.485 81 D N 9.450 129.855 120.400 0.009 0.000 2.412 81 D HA 0.274 4.914 4.640 0.001 0.000 0.224 81 D C -1.806 174.492 176.300 -0.003 0.000 1.093 81 D CA -2.358 51.641 54.000 -0.002 0.000 0.850 81 D CB 1.664 42.458 40.800 -0.010 0.000 1.046 81 D HN 0.154 nan 8.370 nan 0.000 0.507 82 P HA -0.035 nan 4.420 nan 0.000 0.225 82 P C -0.011 177.282 177.300 -0.012 0.000 1.148 82 P CA 0.948 64.046 63.100 -0.004 0.000 0.779 82 P CB 0.166 31.860 31.700 -0.011 0.000 0.780 83 N N -1.220 117.470 118.700 -0.016 0.000 2.235 83 N HA 0.004 4.744 4.740 0.001 0.000 0.209 83 N C 0.067 175.563 175.510 -0.023 0.000 1.122 83 N CA -0.255 52.784 53.050 -0.019 0.000 0.845 83 N CB -0.149 38.328 38.487 -0.017 0.000 1.004 83 N HN 0.024 nan 8.380 nan 0.000 0.499 84 D N 1.530 121.914 120.400 -0.028 0.000 2.401 84 D HA 0.041 4.681 4.640 0.001 0.000 0.254 84 D C -1.437 174.836 176.300 -0.045 0.000 1.192 84 D CA -1.955 52.023 54.000 -0.037 0.000 0.885 84 D CB 1.181 41.953 40.800 -0.046 0.000 1.147 84 D HN 0.010 nan 8.370 nan 0.000 0.478 85 P HA -0.125 nan 4.420 nan 0.000 0.215 85 P C 0.030 177.299 177.300 -0.052 0.000 1.157 85 P CA 1.194 64.271 63.100 -0.038 0.000 0.874 85 P CB 0.060 31.742 31.700 -0.031 0.000 0.790 86 D N -1.917 118.443 120.400 -0.066 0.000 2.706 86 D HA 0.060 4.700 4.640 0.001 0.000 0.236 86 D C 1.217 177.425 176.300 -0.153 0.000 1.231 86 D CA -0.194 53.754 54.000 -0.086 0.000 0.828 86 D CB -0.547 40.212 40.800 -0.068 0.000 1.015 86 D HN 0.049 nan 8.370 nan 0.000 0.484 87 R N 0.272 120.669 120.500 -0.172 0.000 2.153 87 R HA 0.123 4.463 4.340 0.001 0.000 0.218 87 R C 1.317 177.433 176.300 -0.306 0.000 1.072 87 R CA 0.670 56.581 56.100 -0.315 0.000 0.990 87 R CB -0.192 29.996 30.300 -0.186 0.000 0.889 87 R HN 0.371 nan 8.270 nan 0.000 0.452 88 G N 1.244 109.966 108.800 -0.130 0.000 2.323 88 G HA2 -0.307 3.653 3.960 0.001 0.000 0.292 88 G HA3 -0.307 3.653 3.960 0.001 0.000 0.292 88 G C 0.082 174.996 174.900 0.023 0.000 1.040 88 G CA 0.221 45.292 45.100 -0.049 0.000 0.942 88 G HN 0.526 nan 8.290 nan 0.000 0.506 89 A N -0.959 121.877 122.820 0.026 0.000 2.511 89 A HA 0.641 4.961 4.320 0.001 0.000 0.242 89 A C 0.993 178.626 177.584 0.082 0.000 1.069 89 A CA 0.626 52.712 52.037 0.081 0.000 0.763 89 A CB 0.600 19.632 19.000 0.054 0.000 1.001 89 A HN 2.051 nan 8.150 nan 0.000 0.498 90 V N 0.657 120.634 119.914 0.105 0.000 3.103 90 V HA 0.856 4.976 4.120 0.001 0.000 0.318 90 V C 0.334 176.453 176.094 0.041 0.000 1.114 90 V CA -0.230 62.112 62.300 0.070 0.000 1.020 90 V CB 1.313 33.183 31.823 0.078 0.000 1.085 90 V HN 1.374 nan 8.190 nan 0.000 0.446 91 S N 0.340 116.056 115.700 0.027 0.000 2.593 91 S HA 0.261 4.732 4.470 0.001 0.000 0.269 91 S C 0.772 175.376 174.600 0.006 0.000 1.334 91 S CA 0.312 58.533 58.200 0.036 0.000 1.015 91 S CB 0.649 63.881 63.200 0.054 0.000 0.912 91 S HN 0.857 nan 8.310 nan 0.000 0.541 92 E N 0.305 120.524 120.200 0.031 0.000 2.070 92 E HA -0.237 4.114 4.350 0.001 0.000 0.197 92 E C 1.592 178.149 176.600 -0.071 0.000 1.004 92 E CA 1.836 58.227 56.400 -0.015 0.000 0.805 92 E CB -0.396 29.324 29.700 0.033 0.000 0.744 92 E HN 0.849 nan 8.360 nan 0.000 0.451 93 Y N 1.668 121.904 120.300 -0.106 0.000 2.128 93 Y HA -0.289 4.262 4.550 0.001 0.000 0.284 93 Y C 2.348 178.159 175.900 -0.148 0.000 1.154 93 Y CA 2.183 60.214 58.100 -0.116 0.000 1.149 93 Y CB -0.023 38.386 38.460 -0.085 0.000 0.976 93 Y HN 0.021 nan 8.280 nan 0.000 0.505 94 E N -0.158 120.041 120.200 -0.002 0.000 2.028 94 E HA -0.212 4.139 4.350 0.001 0.000 0.191 94 E C 2.345 178.694 176.600 -0.418 0.000 0.988 94 E CA 1.091 57.422 56.400 -0.115 0.000 0.799 94 E CB -0.382 29.297 29.700 -0.034 0.000 0.755 94 E HN 0.544 nan 8.360 nan 0.000 0.447 95 A N 1.295 123.791 122.820 -0.540 0.000 1.873 95 A HA -0.206 4.114 4.320 0.001 0.000 0.218 95 A C 2.254 179.383 177.584 -0.760 0.000 1.193 95 A CA 1.535 52.986 52.037 -0.976 0.000 0.629 95 A CB -0.882 17.785 19.000 -0.555 0.000 0.826 95 A HN 0.340 nan 8.150 nan 0.000 0.447 96 L N -1.599 119.267 121.223 -0.596 0.000 2.093 96 L HA -0.185 4.155 4.340 0.001 0.000 0.208 96 L C 2.718 179.065 176.870 -0.872 0.000 1.085 96 L CA 1.547 55.890 54.840 -0.829 0.000 0.755 96 L CB -0.793 40.728 42.059 -0.896 0.000 0.904 96 L HN 0.626 nan 8.230 nan 0.000 0.435 97 H N 0.245 118.874 119.070 -0.736 0.000 2.353 97 H HA -0.214 4.343 4.556 0.001 0.000 0.300 97 H C 2.118 177.277 175.328 -0.282 0.000 1.090 97 H CA 2.019 57.742 56.048 -0.541 0.000 1.327 97 H CB 0.458 29.826 29.762 -0.657 0.000 1.383 97 H HN 0.266 nan 8.280 nan 0.000 0.508 98 E N 0.721 120.777 120.200 -0.239 0.000 2.072 98 E HA -0.057 4.293 4.350 0.001 0.000 0.190 98 E C 2.541 179.138 176.600 -0.005 0.000 0.982 98 E CA 0.863 57.213 56.400 -0.083 0.000 0.803 98 E CB -0.292 29.416 29.700 0.014 0.000 0.755 98 E HN 0.536 nan 8.360 nan 0.000 0.453 99 I N -0.157 120.388 120.570 -0.041 0.000 2.142 99 I HA -0.264 3.907 4.170 0.001 0.000 0.240 99 I C 2.109 178.377 176.117 0.252 0.000 1.078 99 I CA 1.210 62.591 61.300 0.135 0.000 1.343 99 I CB -0.402 37.675 38.000 0.128 0.000 1.046 99 I HN 0.133 nan 8.210 nan 0.000 0.405 100 F N 0.933 120.863 119.950 -0.033 0.000 2.126 100 F HA -0.267 4.260 4.527 0.001 0.000 0.299 100 F C 2.740 178.453 175.800 -0.146 0.000 1.096 100 F CA 0.845 58.802 58.000 -0.072 0.000 1.255 100 F CB -0.325 38.606 39.000 -0.114 0.000 0.997 100 F HN 0.063 nan 8.300 nan 0.000 0.479 101 K N 0.971 121.354 120.400 -0.028 0.000 2.009 101 K HA -0.175 4.146 4.320 0.001 0.000 0.210 101 K C 1.952 178.539 176.600 -0.021 0.000 1.049 101 K CA 1.625 57.856 56.287 -0.093 0.000 0.929 101 K CB -0.381 32.023 32.500 -0.161 0.000 0.714 101 K HN 0.065 nan 8.250 nan 0.000 0.440 102 V N 1.010 120.944 119.914 0.033 0.000 2.343 102 V HA -0.225 3.896 4.120 0.001 0.000 0.247 102 V C 2.414 178.535 176.094 0.046 0.000 1.051 102 V CA 1.509 63.844 62.300 0.057 0.000 1.036 102 V CB -0.138 31.750 31.823 0.108 0.000 0.654 102 V HN 0.177 nan 8.190 nan 0.000 0.451 103 V N -0.159 119.793 119.914 0.063 0.000 2.343 103 V HA -0.270 3.851 4.120 0.001 0.000 0.247 103 V C 2.578 178.564 176.094 -0.180 0.000 1.051 103 V CA 2.105 64.407 62.300 0.004 0.000 1.036 103 V CB -0.782 31.007 31.823 -0.057 0.000 0.654 103 V HN 0.480 nan 8.190 nan 0.000 0.451 104 R N 0.042 120.445 120.500 -0.161 0.000 2.081 104 R HA -0.215 4.125 4.340 0.001 0.000 0.235 104 R C 2.401 178.582 176.300 -0.199 0.000 1.131 104 R CA 1.722 57.702 56.100 -0.199 0.000 0.960 104 R CB -0.360 29.854 30.300 -0.143 0.000 0.856 104 R HN 0.346 nan 8.270 nan 0.000 0.436 105 K N 0.344 120.662 120.400 -0.137 0.000 2.026 105 K HA -0.091 4.230 4.320 0.001 0.000 0.208 105 K C 2.002 178.496 176.600 -0.175 0.000 1.048 105 K CA 1.769 57.987 56.287 -0.114 0.000 0.929 105 K CB -0.730 31.739 32.500 -0.052 0.000 0.713 105 K HN 0.216 nan 8.250 nan 0.000 0.439 106 G N 0.834 109.498 108.800 -0.226 0.000 2.440 106 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 106 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 106 G C 1.593 176.005 174.900 -0.813 0.000 1.154 106 G CA 1.182 46.063 45.100 -0.365 0.000 0.767 106 G HN 0.334 nan 8.290 nan 0.000 0.552 107 I N 0.486 120.483 120.570 -0.956 0.000 2.163 107 I HA -0.182 3.988 4.170 0.001 0.000 0.243 107 I C 2.764 178.673 176.117 -0.347 0.000 1.085 107 I CA 1.193 62.051 61.300 -0.737 0.000 1.347 107 I CB -0.126 37.587 38.000 -0.479 0.000 1.044 107 I HN 0.048 nan 8.210 nan 0.000 0.408 108 K N 1.049 121.298 120.400 -0.251 0.000 2.026 108 K HA -0.089 4.231 4.320 0.001 0.000 0.208 108 K C 2.134 178.671 176.600 -0.105 0.000 1.048 108 K CA 1.669 57.871 56.287 -0.142 0.000 0.929 108 K CB -0.635 31.800 32.500 -0.109 0.000 0.713 108 K HN 0.327 nan 8.250 nan 0.000 0.439 109 A N 0.714 123.468 122.820 -0.109 0.000 2.119 109 A HA -0.022 4.298 4.320 0.001 0.000 0.217 109 A C 2.125 179.693 177.584 -0.027 0.000 1.153 109 A CA 1.304 53.310 52.037 -0.052 0.000 0.692 109 A CB -0.158 18.822 19.000 -0.032 0.000 0.799 109 A HN 0.188 nan 8.150 nan 0.000 0.458 110 S N -2.122 113.547 115.700 -0.052 0.000 2.503 110 S HA 0.358 4.828 4.470 0.001 0.000 0.215 110 S C 1.414 176.029 174.600 0.026 0.000 1.003 110 S CA 0.762 58.977 58.200 0.025 0.000 0.910 110 S CB 0.228 63.493 63.200 0.109 0.000 0.790 110 S HN 1.518 nan 8.310 nan 0.000 0.514 111 G N 0.808 109.599 108.800 -0.015 0.000 2.143 111 G HA2 -0.269 3.692 3.960 0.001 0.000 0.249 111 G HA3 -0.269 3.692 3.960 0.001 0.000 0.249 111 G C 0.337 175.249 174.900 0.019 0.000 0.981 111 G CA 0.164 45.264 45.100 0.001 0.000 0.665 111 G HN 0.521 nan 8.290 nan 0.000 0.528 112 C N -0.109 119.202 119.300 0.018 0.000 2.560 112 C HA 0.548 5.008 4.460 0.001 0.000 0.334 112 C C 1.726 176.725 174.990 0.015 0.000 1.404 112 C CA 0.582 59.636 59.018 0.061 0.000 2.410 112 C CB 1.004 28.817 27.740 0.121 0.000 2.268 112 C HN 0.819 nan 8.230 nan 0.000 0.673 113 N N -0.555 118.181 118.700 0.060 0.000 2.168 113 N HA 0.167 4.907 4.740 0.001 0.000 0.216 113 N C -0.150 175.352 175.510 -0.013 0.000 1.259 113 N CA -0.274 52.790 53.050 0.023 0.000 0.902 113 N CB 0.347 38.868 38.487 0.057 0.000 1.079 113 N HN 0.737 nan 8.380 nan 0.000 0.507 114 R N -0.366 120.133 120.500 -0.002 0.000 2.687 114 R HA 0.700 5.041 4.340 0.001 0.000 0.265 114 R C -1.966 174.212 176.300 -0.204 0.000 1.048 114 R CA -0.636 55.375 56.100 -0.148 0.000 0.884 114 R CB 0.991 31.182 30.300 -0.182 0.000 1.258 114 R HN 0.083 nan 8.270 nan 0.000 0.469 115 A N 3.163 125.761 122.820 -0.371 0.000 2.295 115 A HA 0.722 5.042 4.320 0.001 0.000 0.318 115 A C -0.886 176.423 177.584 -0.458 0.000 1.134 115 A CA -0.720 51.075 52.037 -0.403 0.000 0.827 115 A CB 0.862 19.407 19.000 -0.757 0.000 1.136 115 A HN 0.680 nan 8.150 nan 0.000 0.493 116 I N 1.787 122.125 120.570 -0.386 0.000 2.466 116 I HA 0.393 4.563 4.170 0.001 0.000 0.289 116 I C -0.178 175.814 176.117 -0.207 0.000 1.026 116 I CA -0.762 60.280 61.300 -0.430 0.000 1.078 116 I CB 1.442 38.928 38.000 -0.857 0.000 1.249 116 I HN 0.847 nan 8.210 nan 0.000 0.429 117 M N 8.046 127.659 119.600 0.022 0.000 2.246 117 M HA 0.302 4.782 4.480 0.001 0.000 0.350 117 M C -1.510 174.710 176.300 -0.132 0.000 1.406 117 M CA 0.029 55.356 55.300 0.045 0.000 1.089 117 M CB 0.599 33.218 32.600 0.031 0.000 1.782 117 M HN 0.411 nan 8.290 nan 0.000 0.457 118 V N 5.691 125.509 119.914 -0.159 0.000 2.370 118 V HA 0.874 4.994 4.120 0.001 0.000 0.283 118 V C -0.082 175.958 176.094 -0.090 0.000 1.023 118 V CA -0.391 61.774 62.300 -0.225 0.000 0.857 118 V CB 0.684 32.176 31.823 -0.552 0.000 0.985 118 V HN 0.989 nan 8.190 nan 0.000 0.443 119 A N 3.283 126.094 122.820 -0.016 0.000 2.608 119 A HA 0.665 4.985 4.320 0.001 0.000 0.292 119 A C -1.439 176.210 177.584 0.108 0.000 1.066 119 A CA -0.710 51.366 52.037 0.065 0.000 0.676 119 A CB 1.180 20.231 19.000 0.085 0.000 1.277 119 A HN 0.900 nan 8.150 nan 0.000 0.413 120 H N 1.045 120.154 119.070 0.064 0.000 2.723 120 H HA 0.448 5.005 4.556 0.001 0.000 0.294 120 H C 0.248 175.618 175.328 0.071 0.000 1.079 120 H CA 1.179 57.264 56.048 0.060 0.000 1.411 120 H CB -0.114 29.680 29.762 0.053 0.000 1.439 120 H HN 0.747 nan 8.280 nan 0.000 0.474 121 N N 2.910 121.480 118.700 -0.217 0.000 2.671 121 N HA -0.246 4.494 4.740 0.001 0.000 0.261 121 N C 0.694 176.249 175.510 0.076 0.000 1.053 121 N CA 0.326 53.336 53.050 -0.066 0.000 0.732 121 N CB -0.607 37.863 38.487 -0.028 0.000 0.887 121 N HN 0.751 nan 8.380 nan 0.000 0.546 122 A N 0.471 123.322 122.820 0.051 0.000 2.076 122 A HA -0.236 4.085 4.320 0.001 0.000 0.220 122 A C 2.086 179.756 177.584 0.144 0.000 1.160 122 A CA 1.666 53.760 52.037 0.095 0.000 0.653 122 A CB -0.304 18.717 19.000 0.035 0.000 0.801 122 A HN 0.749 nan 8.150 nan 0.000 0.455 123 N N -1.271 117.504 118.700 0.126 0.000 2.272 123 N HA -0.191 4.549 4.740 0.001 0.000 0.185 123 N C 1.595 177.254 175.510 0.248 0.000 1.014 123 N CA 1.468 54.609 53.050 0.151 0.000 0.870 123 N CB -0.228 38.323 38.487 0.107 0.000 0.975 123 N HN 0.540 nan 8.380 nan 0.000 0.433 124 F N 1.807 121.848 119.950 0.151 0.000 2.075 124 F HA -0.177 4.351 4.527 0.001 0.000 0.297 124 F C 1.655 177.636 175.800 0.302 0.000 1.113 124 F CA 1.972 60.115 58.000 0.238 0.000 1.218 124 F CB -0.261 38.860 39.000 0.201 0.000 0.984 124 F HN 0.042 nan 8.300 nan 0.000 0.472 125 D N -1.567 119.030 120.400 0.329 0.000 2.144 125 D HA -0.198 4.443 4.640 0.001 0.000 0.200 125 D C 2.211 178.569 176.300 0.096 0.000 0.978 125 D CA 1.350 55.458 54.000 0.179 0.000 0.833 125 D CB -0.512 40.398 40.800 0.184 0.000 0.961 125 D HN 0.389 nan 8.370 nan 0.000 0.470 126 H N 0.730 119.811 119.070 0.017 0.000 2.290 126 H HA -0.147 4.409 4.556 0.001 0.000 0.298 126 H C 2.049 177.353 175.328 -0.040 0.000 1.087 126 H CA 2.043 58.066 56.048 -0.041 0.000 1.291 126 H CB 0.101 29.851 29.762 -0.019 0.000 1.369 126 H HN 0.214 nan 8.280 nan 0.000 0.492 127 S N -0.156 115.577 115.700 0.056 0.000 2.368 127 S HA -0.145 4.325 4.470 0.001 0.000 0.225 127 S C 2.201 176.676 174.600 -0.208 0.000 1.030 127 S CA 1.134 59.287 58.200 -0.078 0.000 0.999 127 S CB -1.050 62.104 63.200 -0.077 0.000 0.844 127 S HN 0.301 nan 8.310 nan 0.000 0.459 128 F N 1.329 121.138 119.950 -0.234 0.000 2.146 128 F HA 0.117 4.644 4.527 0.001 0.000 0.298 128 F C 2.753 178.446 175.800 -0.178 0.000 1.096 128 F CA 1.581 59.447 58.000 -0.223 0.000 1.275 128 F CB -0.377 38.451 39.000 -0.286 0.000 1.008 128 F HN 0.183 nan 8.300 nan 0.000 0.480 129 M N -0.735 118.851 119.600 -0.023 0.000 2.117 129 M HA -0.237 4.243 4.480 0.001 0.000 0.262 129 M C 2.059 178.279 176.300 -0.134 0.000 1.065 129 M CA 1.487 56.724 55.300 -0.105 0.000 1.114 129 M CB -0.064 32.408 32.600 -0.212 0.000 1.361 129 M HN 0.112 nan 8.290 nan 0.000 0.408 130 M N -0.379 119.090 119.600 -0.219 0.000 2.156 130 M HA -0.057 4.423 4.480 0.001 0.000 0.264 130 M C 2.423 178.642 176.300 -0.135 0.000 1.067 130 M CA 1.589 56.775 55.300 -0.190 0.000 1.131 130 M CB -1.674 30.764 32.600 -0.270 0.000 1.368 130 M HN 0.351 nan 8.290 nan 0.000 0.416 131 A N 0.648 123.365 122.820 -0.172 0.000 1.883 131 A HA -0.073 4.248 4.320 0.001 0.000 0.217 131 A C 2.458 179.935 177.584 -0.178 0.000 1.186 131 A CA 2.454 54.372 52.037 -0.198 0.000 0.624 131 A CB -1.031 17.798 19.000 -0.285 0.000 0.822 131 A HN 0.478 nan 8.150 nan 0.000 0.444 132 A N -0.337 122.405 122.820 -0.131 0.000 1.933 132 A HA 0.164 4.484 4.320 0.001 0.000 0.218 132 A C 2.502 180.042 177.584 -0.074 0.000 1.175 132 A CA 2.114 54.092 52.037 -0.098 0.000 0.628 132 A CB -1.000 17.975 19.000 -0.040 0.000 0.814 132 A HN 1.105 nan 8.150 nan 0.000 0.444 133 A N 0.047 122.841 122.820 -0.043 0.000 1.902 133 A HA -0.160 4.160 4.320 0.001 0.000 0.217 133 A C 1.978 179.575 177.584 0.020 0.000 1.181 133 A CA 2.205 54.260 52.037 0.030 0.000 0.623 133 A CB -0.488 18.608 19.000 0.162 0.000 0.818 133 A HN 0.614 nan 8.150 nan 0.000 0.443 134 E N 0.072 120.256 120.200 -0.026 0.000 2.051 134 E HA -0.202 4.149 4.350 0.001 0.000 0.192 134 E C 2.077 178.647 176.600 -0.050 0.000 0.991 134 E CA 1.689 58.067 56.400 -0.037 0.000 0.799 134 E CB -0.335 29.324 29.700 -0.069 0.000 0.748 134 E HN 0.493 nan 8.360 nan 0.000 0.449 135 R N -0.251 120.188 120.500 -0.100 0.000 2.094 135 R HA -0.071 4.270 4.340 0.001 0.000 0.239 135 R C 2.128 178.408 176.300 -0.033 0.000 1.137 135 R CA 1.930 57.960 56.100 -0.117 0.000 0.943 135 R CB -0.560 29.609 30.300 -0.217 0.000 0.850 135 R HN 0.306 nan 8.270 nan 0.000 0.433 136 A N -0.485 122.343 122.820 0.013 0.000 2.238 136 A HA 0.114 4.434 4.320 0.001 0.000 0.208 136 A C 0.304 177.980 177.584 0.152 0.000 1.177 136 A CA 0.520 52.621 52.037 0.107 0.000 0.804 136 A CB 0.045 19.146 19.000 0.168 0.000 0.823 136 A HN 0.274 nan 8.150 nan 0.000 0.482 137 S N -1.243 114.507 115.700 0.083 0.000 3.559 137 S HA -0.156 4.315 4.470 0.001 0.000 0.369 137 S C 0.043 174.733 174.600 0.150 0.000 0.987 137 S CA 0.582 58.835 58.200 0.088 0.000 1.187 137 S CB -1.955 61.281 63.200 0.061 0.000 0.914 137 S HN 0.534 nan 8.310 nan 0.000 0.480 138 L N 0.445 121.761 121.223 0.156 0.000 2.397 138 L HA 0.367 4.708 4.340 0.001 0.000 0.271 138 L C 0.644 177.615 176.870 0.169 0.000 1.148 138 L CA 0.051 55.002 54.840 0.185 0.000 0.825 138 L CB 0.505 42.670 42.059 0.176 0.000 1.117 138 L HN 0.024 nan 8.230 nan 0.000 0.456 139 K N 1.930 122.429 120.400 0.165 0.000 2.106 139 K HA 0.343 4.663 4.320 0.001 0.000 0.246 139 K C -0.318 176.319 176.600 0.062 0.000 0.987 139 K CA -0.648 55.700 56.287 0.101 0.000 0.904 139 K CB 0.779 33.337 32.500 0.097 0.000 1.071 139 K HN 0.496 nan 8.250 nan 0.000 0.453 140 R N 0.279 120.780 120.500 0.002 0.000 3.034 140 R HA -0.350 3.990 4.340 0.001 0.000 0.237 140 R C -0.928 175.283 176.300 -0.148 0.000 0.861 140 R CA 0.694 56.757 56.100 -0.061 0.000 0.588 140 R CB -2.084 28.185 30.300 -0.052 0.000 1.035 140 R HN 0.719 nan 8.270 nan 0.000 0.488 141 N N 2.410 120.997 118.700 -0.188 0.000 2.434 141 N HA 0.034 4.775 4.740 0.001 0.000 0.268 141 N C -0.994 174.241 175.510 -0.459 0.000 1.256 141 N CA -1.236 51.535 53.050 -0.465 0.000 0.914 141 N CB 0.798 39.119 38.487 -0.277 0.000 1.088 141 N HN 0.244 nan 8.380 nan 0.000 0.478 142 P HA -0.003 nan 4.420 nan 0.000 0.241 142 P C -0.513 176.465 177.300 -0.535 0.000 1.191 142 P CA 0.364 63.158 63.100 -0.509 0.000 0.771 142 P CB 0.104 31.474 31.700 -0.550 0.000 0.929 143 F N 0.592 120.295 119.950 -0.412 0.000 2.412 143 F HA 0.184 4.711 4.527 0.001 0.000 0.348 143 F C 1.654 177.314 175.800 -0.234 0.000 1.102 143 F CA -0.559 57.273 58.000 -0.280 0.000 1.196 143 F CB 0.036 38.906 39.000 -0.218 0.000 1.144 143 F HN -0.037 nan 8.300 nan 0.000 0.541 144 H N 6.041 124.996 119.070 -0.193 0.000 3.094 144 H HA -0.010 4.546 4.556 0.001 0.000 0.320 144 H C -1.535 173.747 175.328 -0.077 0.000 1.000 144 H CA -1.014 54.855 56.048 -0.299 0.000 1.413 144 H CB 1.256 30.677 29.762 -0.568 0.000 1.405 144 H HN 0.346 nan 8.280 nan 0.000 0.586 145 P HA -0.109 nan 4.420 nan 0.000 0.226 145 P C 0.592 178.167 177.300 0.458 0.000 1.153 145 P CA 1.186 64.399 63.100 0.188 0.000 0.777 145 P CB -0.033 31.732 31.700 0.107 0.000 0.794 146 F N -2.998 117.182 119.950 0.383 0.000 2.897 146 F HA 0.611 5.139 4.527 0.001 0.000 0.364 146 F C 0.503 176.186 175.800 -0.195 0.000 0.940 146 F CA -0.688 57.366 58.000 0.089 0.000 1.106 146 F CB -0.476 38.587 39.000 0.103 0.000 1.034 146 F HN -0.220 nan 8.300 nan 0.000 0.583 147 A N 2.035 124.474 122.820 -0.635 0.000 2.327 147 A HA 0.696 5.017 4.320 0.001 0.000 0.283 147 A C 0.194 177.458 177.584 -0.533 0.000 1.127 147 A CA 0.504 52.120 52.037 -0.703 0.000 0.810 147 A CB 0.059 18.287 19.000 -1.287 0.000 1.066 147 A HN 0.525 nan 8.150 nan 0.000 0.492 148 T N -1.552 112.804 114.554 -0.329 0.000 2.841 148 T HA 0.665 5.016 4.350 0.001 0.000 0.296 148 T C -0.736 173.962 174.700 -0.002 0.000 1.166 148 T CA -0.537 61.416 62.100 -0.246 0.000 1.007 148 T CB 1.031 69.790 68.868 -0.181 0.000 1.253 148 T HN 0.372 nan 8.240 nan 0.000 0.511 149 F N 1.444 121.284 119.950 -0.184 0.000 2.293 149 F HA 0.295 4.822 4.527 0.001 0.000 0.370 149 F C 0.256 175.980 175.800 -0.127 0.000 1.090 149 F CA -1.107 56.791 58.000 -0.170 0.000 1.133 149 F CB 0.968 39.796 39.000 -0.286 0.000 1.360 149 F HN 0.657 nan 8.300 nan 0.000 0.489 150 D N 2.383 122.839 120.400 0.093 0.000 2.325 150 D HA 0.034 4.675 4.640 0.001 0.000 0.251 150 D C 1.253 177.555 176.300 0.005 0.000 1.196 150 D CA -0.110 53.898 54.000 0.014 0.000 0.866 150 D CB 1.462 42.248 40.800 -0.024 0.000 1.101 150 D HN 0.534 nan 8.370 nan 0.000 0.476 151 T N 1.270 115.836 114.554 0.021 0.000 2.995 151 T HA -0.003 4.347 4.350 0.001 0.000 0.269 151 T C 1.847 176.542 174.700 -0.009 0.000 1.091 151 T CA 0.598 62.759 62.100 0.101 0.000 1.128 151 T CB -0.119 68.908 68.868 0.265 0.000 0.891 151 T HN 0.332 nan 8.240 nan 0.000 0.492 152 A N 1.990 124.606 122.820 -0.340 0.000 1.877 152 A HA 0.308 4.629 4.320 0.001 0.000 0.216 152 A C 2.801 180.319 177.584 -0.111 0.000 1.186 152 A CA 1.770 53.594 52.037 -0.357 0.000 0.620 152 A CB -1.387 17.292 19.000 -0.534 0.000 0.822 152 A HN 0.689 nan 8.150 nan 0.000 0.443 153 A N -0.382 122.383 122.820 -0.092 0.000 1.898 153 A HA 0.023 4.344 4.320 0.001 0.000 0.216 153 A C 2.169 179.732 177.584 -0.034 0.000 1.181 153 A CA 1.408 53.415 52.037 -0.050 0.000 0.620 153 A CB -0.584 18.389 19.000 -0.045 0.000 0.819 153 A HN 0.460 nan 8.150 nan 0.000 0.442 154 L N -0.804 120.400 121.223 -0.032 0.000 2.093 154 L HA -0.166 4.175 4.340 0.001 0.000 0.208 154 L C 3.034 179.904 176.870 0.001 0.000 1.085 154 L CA 1.028 55.845 54.840 -0.039 0.000 0.755 154 L CB -0.499 41.538 42.059 -0.036 0.000 0.904 154 L HN 0.431 nan 8.230 nan 0.000 0.435 155 A N 0.220 123.059 122.820 0.032 0.000 1.969 155 A HA -0.054 4.266 4.320 0.001 0.000 0.218 155 A C 2.393 180.001 177.584 0.039 0.000 1.169 155 A CA 1.423 53.491 52.037 0.051 0.000 0.635 155 A CB -1.046 18.010 19.000 0.092 0.000 0.810 155 A HN 0.428 nan 8.150 nan 0.000 0.445 156 G N 0.156 108.971 108.800 0.025 0.000 2.421 156 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 156 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 156 G C 1.487 176.406 174.900 0.032 0.000 1.171 156 G CA 1.252 46.365 45.100 0.021 0.000 0.775 156 G HN 0.494 nan 8.290 nan 0.000 0.543 157 L N 1.414 122.657 121.223 0.033 0.000 1.970 157 L HA 0.117 4.458 4.340 0.001 0.000 0.212 157 L C 2.996 179.927 176.870 0.102 0.000 1.071 157 L CA 2.648 57.526 54.840 0.065 0.000 0.751 157 L CB -0.875 41.216 42.059 0.053 0.000 0.889 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 A N -1.401 121.481 122.820 0.104 0.000 1.968 158 A HA 0.043 4.364 4.320 0.001 0.000 0.217 158 A C 2.006 179.638 177.584 0.080 0.000 1.169 158 A CA 1.742 53.859 52.037 0.134 0.000 0.638 158 A CB -0.436 18.647 19.000 0.139 0.000 0.812 158 A HN 0.518 nan 8.150 nan 0.000 0.446 159 L N -2.229 119.027 121.223 0.055 0.000 2.966 159 L HA 0.330 4.671 4.340 0.001 0.000 0.262 159 L C 1.382 178.268 176.870 0.027 0.000 1.165 159 L CA 0.385 55.246 54.840 0.035 0.000 0.978 159 L CB 0.388 42.463 42.059 0.028 0.000 1.337 159 L HN 0.448 nan 8.230 nan 0.000 0.563 160 G N 0.613 109.431 108.800 0.031 0.000 2.225 160 G HA2 -0.229 3.732 3.960 0.001 0.000 0.267 160 G HA3 -0.229 3.732 3.960 0.001 0.000 0.267 160 G C 0.050 174.961 174.900 0.018 0.000 1.024 160 G CA 0.218 45.332 45.100 0.023 0.000 0.784 160 G HN 0.328 nan 8.290 nan 0.000 0.507 161 Q N -1.276 118.536 119.800 0.021 0.000 2.389 161 Q HA 0.649 4.990 4.340 0.001 0.000 0.277 161 Q C 0.838 176.861 176.000 0.039 0.000 1.082 161 Q CA 0.070 55.885 55.803 0.020 0.000 0.810 161 Q CB 1.780 30.521 28.738 0.006 0.000 1.374 161 Q HN 0.547 nan 8.270 nan 0.000 0.422 162 T N -3.874 110.708 114.554 0.047 0.000 2.975 162 T HA 0.218 4.569 4.350 0.001 0.000 0.261 162 T C 0.665 175.473 174.700 0.181 0.000 0.984 162 T CA 0.025 62.170 62.100 0.074 0.000 0.911 162 T CB 0.343 69.224 68.868 0.021 0.000 1.127 162 T HN 0.216 nan 8.240 nan 0.000 0.514 163 V N 3.566 123.546 119.914 0.110 0.000 2.488 163 V HA 0.266 4.387 4.120 0.001 0.000 0.277 163 V C 1.640 177.693 176.094 -0.068 0.000 1.046 163 V CA -0.579 61.772 62.300 0.085 0.000 0.986 163 V CB 0.992 32.816 31.823 0.002 0.000 0.989 163 V HN 0.305 nan 8.190 nan 0.000 0.475 164 L N 5.554 126.587 121.223 -0.317 0.000 1.990 164 L HA -0.189 4.151 4.340 0.001 0.000 0.213 164 L C 2.657 179.124 176.870 -0.672 0.000 1.072 164 L CA 2.724 57.151 54.840 -0.688 0.000 0.755 164 L CB -0.566 40.966 42.059 -0.879 0.000 0.889 164 L HN 0.917 nan 8.230 nan 0.000 0.432 165 S N -0.770 114.446 115.700 -0.807 0.000 2.359 165 S HA -0.286 4.184 4.470 0.001 0.000 0.223 165 S C 1.970 176.188 174.600 -0.637 0.000 1.039 165 S CA 1.625 59.064 58.200 -1.269 0.000 1.042 165 S CB -0.790 61.987 63.200 -0.705 0.000 0.915 165 S HN 0.578 nan 8.310 nan 0.000 0.439 166 K N 1.836 122.040 120.400 -0.327 0.000 2.097 166 K HA 0.119 4.439 4.320 0.001 0.000 0.205 166 K C 2.615 179.132 176.600 -0.138 0.000 1.050 166 K CA 1.078 57.263 56.287 -0.170 0.000 0.938 166 K CB -0.559 31.887 32.500 -0.090 0.000 0.718 166 K HN 0.509 nan 8.250 nan 0.000 0.442 167 A N 1.357 124.090 122.820 -0.145 0.000 1.877 167 A HA -0.173 4.148 4.320 0.001 0.000 0.216 167 A C 2.465 179.999 177.584 -0.083 0.000 1.186 167 A CA 1.404 53.397 52.037 -0.073 0.000 0.620 167 A CB -1.014 17.976 19.000 -0.016 0.000 0.822 167 A HN 0.390 nan 8.150 nan 0.000 0.443 168 C N -0.875 118.332 119.300 -0.156 0.000 2.413 168 C HA -0.157 4.303 4.460 0.001 0.000 0.276 168 C C 2.949 177.919 174.990 -0.033 0.000 1.236 168 C CA 1.298 60.268 59.018 -0.080 0.000 1.735 168 C CB -1.484 26.216 27.740 -0.066 0.000 2.031 168 C HN 0.693 nan 8.230 nan 0.000 0.474 169 Q N 0.004 119.764 119.800 -0.067 0.000 2.030 169 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 169 Q C 2.199 178.191 176.000 -0.013 0.000 0.986 169 Q CA 2.198 57.992 55.803 -0.016 0.000 0.843 169 Q CB -0.530 28.192 28.738 -0.026 0.000 0.904 169 Q HN 0.653 nan 8.270 nan 0.000 0.420 170 T N 0.878 115.417 114.554 -0.026 0.000 2.778 170 T HA -0.165 4.186 4.350 0.001 0.000 0.269 170 T C 1.668 176.365 174.700 -0.005 0.000 1.050 170 T CA 1.256 63.348 62.100 -0.013 0.000 1.137 170 T CB -0.226 68.635 68.868 -0.012 0.000 0.860 170 T HN 0.388 nan 8.240 nan 0.000 0.468 171 A N 0.335 123.152 122.820 -0.005 0.000 2.235 171 A HA 0.503 4.823 4.320 0.001 0.000 0.208 171 A C 1.847 179.431 177.584 0.000 0.000 1.172 171 A CA 0.709 52.746 52.037 0.001 0.000 0.786 171 A CB -0.849 18.154 19.000 0.005 0.000 0.804 171 A HN 0.753 nan 8.150 nan 0.000 0.479 172 G N -1.255 107.547 108.800 0.003 0.000 2.147 172 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 172 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 172 G C 0.062 174.970 174.900 0.013 0.000 1.005 172 G CA 0.553 45.656 45.100 0.005 0.000 0.713 172 G HN 0.454 nan 8.290 nan 0.000 0.515 173 M N 0.054 119.671 119.600 0.027 0.000 2.409 173 M HA 0.456 4.937 4.480 0.001 0.000 0.329 173 M C 0.350 176.697 176.300 0.079 0.000 1.180 173 M CA -0.827 54.500 55.300 0.045 0.000 1.053 173 M CB 0.851 33.484 32.600 0.055 0.000 1.586 173 M HN 0.128 nan 8.290 nan 0.000 0.461 174 D N 0.690 121.138 120.400 0.080 0.000 2.362 174 D HA 0.336 4.976 4.640 0.001 0.000 0.242 174 D C -1.793 174.632 176.300 0.209 0.000 1.132 174 D CA 0.511 54.577 54.000 0.110 0.000 0.907 174 D CB 0.567 41.410 40.800 0.072 0.000 1.195 174 D HN 0.369 nan 8.370 nan 0.000 0.429 175 F N 1.967 121.950 119.950 0.056 0.000 2.605 175 F HA 0.215 4.743 4.527 0.001 0.000 0.320 175 F C -1.475 174.380 175.800 0.092 0.000 1.159 175 F CA -0.885 57.175 58.000 0.099 0.000 0.999 175 F CB 1.719 40.741 39.000 0.037 0.000 1.258 175 F HN 0.127 nan 8.300 nan 0.000 0.464 176 D N 2.850 123.120 120.400 -0.218 0.000 2.440 176 D HA 0.216 4.857 4.640 0.001 0.000 0.239 176 D C 0.763 176.896 176.300 -0.279 0.000 1.084 176 D CA -0.051 53.829 54.000 -0.200 0.000 0.843 176 D CB 1.912 42.535 40.800 -0.295 0.000 1.097 176 D HN 0.532 nan 8.370 nan 0.000 0.531 177 S N 1.843 117.507 115.700 -0.059 0.000 2.419 177 S HA -0.173 4.297 4.470 0.001 0.000 0.235 177 S C 1.708 176.236 174.600 -0.120 0.000 1.019 177 S CA 1.141 59.334 58.200 -0.012 0.000 0.982 177 S CB -0.256 62.977 63.200 0.055 0.000 0.789 177 S HN 0.490 nan 8.310 nan 0.000 0.490 178 T N 2.443 116.891 114.554 -0.176 0.000 2.812 178 T HA -0.034 4.317 4.350 0.001 0.000 0.264 178 T C 1.897 176.423 174.700 -0.289 0.000 1.042 178 T CA 1.363 63.351 62.100 -0.187 0.000 1.140 178 T CB -0.288 68.483 68.868 -0.162 0.000 0.870 178 T HN 0.568 nan 8.240 nan 0.000 0.445 179 Q N 0.556 120.045 119.800 -0.518 0.000 2.389 179 Q HA 0.307 4.647 4.340 0.001 0.000 0.204 179 Q C 1.177 176.808 176.000 -0.615 0.000 0.944 179 Q CA -0.101 55.249 55.803 -0.754 0.000 0.908 179 Q CB -0.074 27.769 28.738 -1.491 0.000 1.002 179 Q HN 0.471 nan 8.270 nan 0.000 0.493 180 A N 0.847 123.394 122.820 -0.455 0.000 2.536 180 A HA -0.090 4.231 4.320 0.001 0.000 0.234 180 A C -0.006 177.494 177.584 -0.140 0.000 1.076 180 A CA 0.209 52.099 52.037 -0.246 0.000 0.769 180 A CB -0.105 18.724 19.000 -0.286 0.000 1.020 180 A HN 0.575 nan 8.150 nan 0.000 0.508 181 H N -1.606 117.503 119.070 0.066 0.000 3.179 181 H HA -0.147 4.410 4.556 0.001 0.000 0.250 181 H C 0.473 175.805 175.328 0.007 0.000 1.142 181 H CA 1.135 57.195 56.048 0.020 0.000 1.165 181 H CB -1.766 27.875 29.762 -0.202 0.000 1.253 181 H HN 0.798 nan 8.280 nan 0.000 0.325 182 S N -0.586 115.168 115.700 0.090 0.000 2.565 182 S HA 0.669 5.139 4.470 0.001 0.000 0.290 182 S C 1.375 176.016 174.600 0.070 0.000 1.150 182 S CA 0.110 58.355 58.200 0.075 0.000 1.058 182 S CB 1.837 65.057 63.200 0.032 0.000 1.032 182 S HN 0.371 nan 8.310 nan 0.000 0.510 183 A N 4.823 127.672 122.820 0.047 0.000 1.858 183 A HA 0.004 4.324 4.320 0.001 0.000 0.216 183 A C 2.090 179.587 177.584 -0.145 0.000 1.190 183 A CA 1.283 53.315 52.037 -0.009 0.000 0.617 183 A CB -1.092 17.928 19.000 0.032 0.000 0.827 183 A HN 0.870 nan 8.150 nan 0.000 0.443 184 L N -1.921 119.088 121.223 -0.357 0.000 1.989 184 L HA -0.226 4.115 4.340 0.001 0.000 0.211 184 L C 2.576 179.364 176.870 -0.136 0.000 1.071 184 L CA 2.539 57.143 54.840 -0.393 0.000 0.749 184 L CB -0.574 41.196 42.059 -0.483 0.000 0.890 184 L HN 0.614 nan 8.230 nan 0.000 0.431 185 Y N 1.025 121.218 120.300 -0.179 0.000 2.145 185 Y HA -0.311 4.240 4.550 0.001 0.000 0.286 185 Y C 2.394 178.218 175.900 -0.126 0.000 1.145 185 Y CA 2.067 60.073 58.100 -0.157 0.000 1.148 185 Y CB -0.273 38.076 38.460 -0.186 0.000 0.981 185 Y HN 0.311 nan 8.280 nan 0.000 0.507 186 D N -1.002 119.365 120.400 -0.055 0.000 2.117 186 D HA -0.154 4.487 4.640 0.001 0.000 0.197 186 D C 2.140 178.388 176.300 -0.088 0.000 0.987 186 D CA 1.998 55.956 54.000 -0.070 0.000 0.829 186 D CB -0.514 40.315 40.800 0.049 0.000 0.961 186 D HN 0.358 nan 8.370 nan 0.000 0.460 187 T N 0.855 115.366 114.554 -0.071 0.000 2.746 187 T HA -0.159 4.191 4.350 0.001 0.000 0.267 187 T C 1.716 176.368 174.700 -0.080 0.000 1.039 187 T CA 1.104 63.172 62.100 -0.053 0.000 1.142 187 T CB -0.036 68.802 68.868 -0.050 0.000 0.866 187 T HN 0.174 nan 8.240 nan 0.000 0.444 188 E N 1.117 121.233 120.200 -0.140 0.000 2.072 188 E HA -0.142 4.209 4.350 0.001 0.000 0.191 188 E C 2.399 178.901 176.600 -0.163 0.000 0.985 188 E CA 0.830 57.146 56.400 -0.140 0.000 0.801 188 E CB -0.009 29.600 29.700 -0.152 0.000 0.750 188 E HN 0.226 nan 8.360 nan 0.000 0.452 189 R N -0.025 120.304 120.500 -0.285 0.000 2.081 189 R HA -0.056 4.284 4.340 0.001 0.000 0.235 189 R C 2.393 178.666 176.300 -0.044 0.000 1.131 189 R CA 1.540 57.522 56.100 -0.197 0.000 0.960 189 R CB -1.168 28.985 30.300 -0.246 0.000 0.856 189 R HN 0.218 nan 8.270 nan 0.000 0.436 190 T N 1.257 115.793 114.554 -0.029 0.000 2.821 190 T HA -0.063 4.287 4.350 0.001 0.000 0.267 190 T C 1.903 176.654 174.700 0.085 0.000 1.046 190 T CA 1.383 63.508 62.100 0.042 0.000 1.139 190 T CB -0.146 68.753 68.868 0.051 0.000 0.871 190 T HN 0.359 nan 8.240 nan 0.000 0.454 191 A N 1.028 123.878 122.820 0.049 0.000 1.873 191 A HA -0.020 4.301 4.320 0.001 0.000 0.215 191 A C 2.571 180.233 177.584 0.131 0.000 1.186 191 A CA 1.231 53.323 52.037 0.092 0.000 0.616 191 A CB -0.996 18.029 19.000 0.042 0.000 0.823 191 A HN 0.339 nan 8.150 nan 0.000 0.442 192 V N -0.025 119.928 119.914 0.064 0.000 2.332 192 V HA -0.248 3.873 4.120 0.001 0.000 0.248 192 V C 2.525 178.660 176.094 0.069 0.000 1.055 192 V CA 2.010 64.341 62.300 0.053 0.000 1.038 192 V CB -0.884 30.945 31.823 0.010 0.000 0.651 192 V HN 0.617 nan 8.190 nan 0.000 0.450 193 L N -0.169 121.101 121.223 0.078 0.000 2.017 193 L HA -0.169 4.172 4.340 0.001 0.000 0.208 193 L C 2.202 179.140 176.870 0.114 0.000 1.073 193 L CA 2.151 57.040 54.840 0.081 0.000 0.745 193 L CB -0.878 41.227 42.059 0.077 0.000 0.894 193 L HN 0.325 nan 8.230 nan 0.000 0.432 194 F N -0.235 119.731 119.950 0.028 0.000 2.126 194 F HA -0.273 4.254 4.527 0.001 0.000 0.299 194 F C 2.435 178.261 175.800 0.042 0.000 1.096 194 F CA 1.936 59.951 58.000 0.025 0.000 1.255 194 F CB -0.783 38.231 39.000 0.024 0.000 0.997 194 F HN 0.219 nan 8.300 nan 0.000 0.479 195 C N 0.253 119.609 119.300 0.093 0.000 2.429 195 C HA -0.153 4.307 4.460 0.001 0.000 0.277 195 C C 2.703 177.675 174.990 -0.030 0.000 1.262 195 C CA 1.384 60.415 59.018 0.022 0.000 1.733 195 C CB -1.071 26.739 27.740 0.116 0.000 2.010 195 C HN 0.606 nan 8.230 nan 0.000 0.483 196 E N 1.337 121.531 120.200 -0.009 0.000 2.110 196 E HA -0.150 4.200 4.350 0.001 0.000 0.193 196 E C 1.749 178.341 176.600 -0.014 0.000 0.988 196 E CA 1.483 57.876 56.400 -0.011 0.000 0.804 196 E CB -0.485 29.213 29.700 -0.004 0.000 0.745 196 E HN 0.634 nan 8.360 nan 0.000 0.458 197 I N -0.457 120.077 120.570 -0.060 0.000 2.252 197 I HA -0.219 3.952 4.170 0.001 0.000 0.245 197 I C 2.184 178.270 176.117 -0.053 0.000 1.102 197 I CA 0.719 61.989 61.300 -0.050 0.000 1.385 197 I CB -0.143 37.798 38.000 -0.097 0.000 1.064 197 I HN 0.045 nan 8.210 nan 0.000 0.414 198 V N 1.085 120.874 119.914 -0.209 0.000 2.358 198 V HA -0.225 3.896 4.120 0.001 0.000 0.246 198 V C 2.128 178.273 176.094 0.085 0.000 1.047 198 V CA 1.741 63.948 62.300 -0.155 0.000 1.035 198 V CB -0.779 30.871 31.823 -0.287 0.000 0.658 198 V HN 0.434 nan 8.190 nan 0.000 0.452 199 N N 0.297 119.074 118.700 0.128 0.000 2.166 199 N HA -0.173 4.567 4.740 0.001 0.000 0.186 199 N C 1.956 177.647 175.510 0.302 0.000 1.019 199 N CA 1.399 54.641 53.050 0.319 0.000 0.856 199 N CB -0.459 38.164 38.487 0.226 0.000 0.993 199 N HN 0.445 nan 8.380 nan 0.000 0.426 200 R N -0.184 120.419 120.500 0.172 0.000 2.096 200 R HA -0.125 4.215 4.340 0.001 0.000 0.235 200 R C 2.157 178.578 176.300 0.202 0.000 1.127 200 R CA 0.954 57.141 56.100 0.145 0.000 0.968 200 R CB -0.310 30.049 30.300 0.097 0.000 0.861 200 R HN 0.367 nan 8.270 nan 0.000 0.440 201 W N 1.998 123.330 121.300 0.054 0.000 2.358 201 W HA -0.227 4.433 4.660 0.000 0.000 0.303 201 W C 1.885 178.482 176.519 0.130 0.000 1.208 201 W CA 1.788 59.172 57.345 0.066 0.000 1.274 201 W CB -0.104 29.370 29.460 0.023 0.000 1.138 201 W HN 0.147 nan 8.180 nan 0.000 0.515 202 K N 0.572 121.211 120.400 0.399 0.000 2.025 202 K HA -0.183 4.138 4.320 0.001 0.000 0.207 202 K C 2.254 179.012 176.600 0.263 0.000 1.049 202 K CA 1.306 57.792 56.287 0.332 0.000 0.933 202 K CB -0.353 32.320 32.500 0.289 0.000 0.714 202 K HN -0.061 nan 8.250 nan 0.000 0.438 203 R N 0.432 121.142 120.500 0.349 0.000 2.112 203 R HA -0.135 4.206 4.340 0.001 0.000 0.242 203 R C 2.171 178.532 176.300 0.102 0.000 1.137 203 R CA 1.933 58.188 56.100 0.259 0.000 0.944 203 R CB -0.416 29.982 30.300 0.163 0.000 0.857 203 R HN 0.259 nan 8.270 nan 0.000 0.435 204 L N -0.478 120.756 121.223 0.019 0.000 2.610 204 L HA 0.084 4.424 4.340 0.001 0.000 0.232 204 L C 1.154 177.962 176.870 -0.102 0.000 1.149 204 L CA 0.537 55.332 54.840 -0.075 0.000 0.872 204 L CB 0.119 42.077 42.059 -0.169 0.000 0.992 204 L HN 0.594 nan 8.230 nan 0.000 0.447 205 G N -0.550 108.220 108.800 -0.049 0.000 2.141 205 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 205 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 205 G C 0.893 175.748 174.900 -0.074 0.000 0.982 205 G CA 0.141 45.213 45.100 -0.048 0.000 0.662 205 G HN 0.453 nan 8.290 nan 0.000 0.527 206 G N -1.249 107.451 108.800 -0.167 0.000 2.484 206 G HA2 0.219 4.179 3.960 0.001 0.000 0.218 206 G HA3 0.219 4.179 3.960 0.001 0.000 0.218 206 G C 0.620 175.714 174.900 0.323 0.000 1.130 206 G CA 1.033 46.017 45.100 -0.193 0.000 0.784 206 G HN 0.718 nan 8.290 nan 0.000 0.543 207 W N 0.984 122.370 121.300 0.142 0.000 3.138 207 W HA 0.416 5.077 4.660 0.000 0.000 0.331 207 W C -2.515 174.019 176.519 0.025 0.000 1.166 207 W CA -2.003 55.427 57.345 0.141 0.000 1.212 207 W CB 1.995 31.582 29.460 0.211 0.000 1.399 207 W HN -0.123 nan 8.180 nan 0.000 0.514 208 P HA 0.116 nan 4.420 nan 0.000 0.274 208 P C -0.252 176.661 177.300 -0.645 0.000 1.260 208 P CA -0.239 62.077 63.100 -1.306 0.000 0.793 208 P CB 1.052 32.195 31.700 -0.929 0.000 1.048 209 L N -0.144 120.669 121.223 -0.683 0.000 2.479 209 L HA 0.243 4.583 4.340 0.001 0.000 0.249 209 L C 1.395 178.133 176.870 -0.219 0.000 1.178 209 L CA 0.083 54.750 54.840 -0.289 0.000 0.811 209 L CB -0.429 41.505 42.059 -0.208 0.000 1.187 209 L HN 0.542 nan 8.230 nan 0.000 0.480 210 S N 0.097 115.723 115.700 -0.124 0.000 2.655 210 S HA 0.662 5.133 4.470 0.001 0.000 0.265 210 S C 0.057 174.604 174.600 -0.089 0.000 1.240 210 S CA -0.461 57.680 58.200 -0.098 0.000 0.986 210 S CB 0.664 63.827 63.200 -0.062 0.000 0.985 210 S HN 0.820 nan 8.310 nan 0.000 0.562 211 A N 0.987 123.764 122.820 -0.072 0.000 2.553 211 A HA 0.519 4.840 4.320 0.001 0.000 0.258 211 A C 0.850 178.407 177.584 -0.046 0.000 1.069 211 A CA 0.400 52.402 52.037 -0.059 0.000 0.767 211 A CB -1.954 17.018 19.000 -0.047 0.000 0.997 211 A HN 2.440 nan 8.150 nan 0.000 0.512 212 A N 0.000 122.794 122.820 -0.044 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 212 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486