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 2dgj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AXGQLQHGID DENATKQTQK YRDAEQSKKT AYDQAVAAAK AILNKQXXXX DATA SEQUENCE XDKAAVDRAL QQVTSTKDAL NGDAKLAEAK AAARQNLGTL NHITNAQRTA DATA SEQUENCE LEGQINQATT VDGVNTVKTN ANTLDGAXNS LQGAINDKDA TLRNQNYLDA DATA SEQUENCE DESKRNAYTQ AVTAAEGILN KQTGGNTSKA DVDNALNAVT RAKAALNGAE DATA SEQUENCE NLRNAKTSAT NTINGLPNLT QLQKDNLKHQ VEQAQNVVGV NGVKDKGNLE DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5 Q N -0.120 119.700 119.800 0.034 0.000 2.135 5 Q HA -0.019 4.321 4.340 -0.001 0.000 0.204 5 Q C 2.432 178.492 176.000 0.100 0.000 0.981 5 Q CA 1.552 57.380 55.803 0.041 0.000 0.856 5 Q CB -0.078 28.661 28.738 0.002 0.000 0.902 5 Q HN 0.410 nan 8.270 nan 0.000 0.425 6 L N 0.813 122.074 121.223 0.064 0.000 2.056 6 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 6 L C 2.372 179.276 176.870 0.057 0.000 1.078 6 L CA 1.909 56.782 54.840 0.055 0.000 0.749 6 L CB -0.481 41.595 42.059 0.029 0.000 0.901 6 L HN 0.133 nan 8.230 nan 0.000 0.433 7 Q N -1.177 118.657 119.800 0.056 0.000 2.124 7 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 7 Q C 2.332 178.364 176.000 0.054 0.000 0.977 7 Q CA 2.001 57.829 55.803 0.041 0.000 0.850 7 Q CB -0.565 28.196 28.738 0.038 0.000 0.901 7 Q HN 0.719 nan 8.270 nan 0.000 0.429 8 H N -0.974 118.099 119.070 0.005 0.000 2.321 8 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 8 H C 1.694 177.032 175.328 0.017 0.000 1.087 8 H CA 1.766 57.819 56.048 0.009 0.000 1.319 8 H CB -0.351 29.417 29.762 0.011 0.000 1.379 8 H HN 0.437 nan 8.280 nan 0.000 0.501 9 G N 1.164 110.025 108.800 0.102 0.000 2.440 9 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 9 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 9 G C 2.037 176.919 174.900 -0.030 0.000 1.154 9 G CA 0.984 46.119 45.100 0.059 0.000 0.767 9 G HN 0.445 nan 8.290 nan 0.000 0.552 10 I N 0.928 121.474 120.570 -0.039 0.000 2.252 10 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 10 I C 2.158 178.228 176.117 -0.079 0.000 1.102 10 I CA 1.060 62.323 61.300 -0.062 0.000 1.385 10 I CB -0.218 37.754 38.000 -0.045 0.000 1.064 10 I HN 0.041 nan 8.210 nan 0.000 0.414 11 D N 0.621 120.962 120.400 -0.098 0.000 2.144 11 D HA -0.215 4.425 4.640 -0.001 0.000 0.199 11 D C 1.596 177.815 176.300 -0.136 0.000 0.984 11 D CA 1.369 55.303 54.000 -0.110 0.000 0.834 11 D CB -0.377 40.353 40.800 -0.117 0.000 0.955 11 D HN 0.271 nan 8.370 nan 0.000 0.465 12 D N 0.300 120.581 120.400 -0.199 0.000 2.363 12 D HA -0.076 4.564 4.640 -0.001 0.000 0.226 12 D C 1.698 177.968 176.300 -0.050 0.000 1.020 12 D CA 0.140 54.043 54.000 -0.163 0.000 0.892 12 D CB 0.163 40.808 40.800 -0.259 0.000 0.900 12 D HN 0.274 nan 8.370 nan 0.000 0.531 13 E N 0.315 120.498 120.200 -0.028 0.000 2.013 13 E HA -0.295 4.054 4.350 -0.001 0.000 0.202 13 E C 1.952 178.528 176.600 -0.040 0.000 1.018 13 E CA 1.297 57.703 56.400 0.009 0.000 0.834 13 E CB -0.258 29.398 29.700 -0.073 0.000 0.770 13 E HN 0.179 nan 8.360 nan 0.000 0.459 14 N N 0.427 119.090 118.700 -0.062 0.000 2.091 14 N HA -0.252 4.488 4.740 -0.001 0.000 0.193 14 N C 1.790 177.258 175.510 -0.069 0.000 1.021 14 N CA 1.907 54.917 53.050 -0.066 0.000 0.862 14 N CB -0.289 38.169 38.487 -0.048 0.000 1.018 14 N HN 0.293 nan 8.380 nan 0.000 0.429 15 A N 0.098 122.882 122.820 -0.060 0.000 1.877 15 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 15 A C 2.408 179.951 177.584 -0.068 0.000 1.186 15 A CA 2.177 54.182 52.037 -0.053 0.000 0.620 15 A CB -1.213 17.758 19.000 -0.049 0.000 0.822 15 A HN 0.469 nan 8.150 nan 0.000 0.443 16 T N 0.051 114.551 114.554 -0.090 0.000 2.759 16 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 16 T C 1.791 176.355 174.700 -0.228 0.000 1.042 16 T CA 1.746 63.758 62.100 -0.148 0.000 1.140 16 T CB -0.205 68.543 68.868 -0.200 0.000 0.864 16 T HN 0.527 nan 8.240 nan 0.000 0.455 17 K N 0.557 120.766 120.400 -0.318 0.000 2.365 17 K HA 0.051 4.370 4.320 -0.001 0.000 0.199 17 K C 2.312 178.878 176.600 -0.057 0.000 1.045 17 K CA 0.538 56.530 56.287 -0.492 0.000 0.962 17 K CB 0.097 32.321 32.500 -0.459 0.000 0.759 17 K HN 0.231 nan 8.250 nan 0.000 0.469 18 Q N 0.244 120.025 119.800 -0.032 0.000 2.398 18 Q HA -0.019 4.320 4.340 -0.001 0.000 0.204 18 Q C 0.792 176.818 176.000 0.044 0.000 0.932 18 Q CA 0.634 56.450 55.803 0.021 0.000 0.916 18 Q CB 0.293 29.030 28.738 -0.001 0.000 1.024 18 Q HN 0.370 nan 8.270 nan 0.000 0.504 19 T N -1.804 112.776 114.554 0.043 0.000 2.899 19 T HA 0.071 4.420 4.350 -0.001 0.000 0.295 19 T C 1.046 175.794 174.700 0.080 0.000 1.033 19 T CA -0.485 61.644 62.100 0.047 0.000 1.084 19 T CB 1.564 70.445 68.868 0.022 0.000 0.979 19 T HN -0.060 nan 8.240 nan 0.000 0.532 20 Q N 0.992 120.819 119.800 0.045 0.000 2.167 20 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 20 Q C 2.048 178.063 176.000 0.024 0.000 0.970 20 Q CA 1.533 57.355 55.803 0.032 0.000 0.855 20 Q CB -0.285 28.462 28.738 0.014 0.000 0.911 20 Q HN 0.918 nan 8.270 nan 0.000 0.438 21 K N -0.711 119.705 120.400 0.027 0.000 2.103 21 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 21 K C 2.015 178.627 176.600 0.021 0.000 1.048 21 K CA 1.483 57.776 56.287 0.011 0.000 0.930 21 K CB -0.256 32.245 32.500 0.001 0.000 0.716 21 K HN 0.230 nan 8.250 nan 0.000 0.444 22 Y N 0.529 120.786 120.300 -0.071 0.000 2.177 22 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 22 Y C 2.298 178.181 175.900 -0.030 0.000 1.117 22 Y CA 1.202 59.258 58.100 -0.073 0.000 1.114 22 Y CB -0.273 38.135 38.460 -0.087 0.000 1.017 22 Y HN -0.104 nan 8.280 nan 0.000 0.505 23 R N 0.962 121.466 120.500 0.007 0.000 2.168 23 R HA -0.225 4.115 4.340 -0.001 0.000 0.242 23 R C 1.464 177.673 176.300 -0.150 0.000 1.123 23 R CA 2.444 58.505 56.100 -0.064 0.000 0.928 23 R CB -0.760 29.565 30.300 0.041 0.000 0.873 23 R HN 0.437 nan 8.270 nan 0.000 0.434 24 D N -0.195 120.149 120.400 -0.093 0.000 2.328 24 D HA 0.137 4.776 4.640 -0.001 0.000 0.226 24 D C 0.035 176.274 176.300 -0.102 0.000 1.066 24 D CA 0.488 54.438 54.000 -0.084 0.000 0.861 24 D CB 0.012 40.785 40.800 -0.045 0.000 0.912 24 D HN 0.331 nan 8.370 nan 0.000 0.521 25 A N 0.898 123.628 122.820 -0.151 0.000 2.386 25 A HA 0.071 4.390 4.320 -0.001 0.000 0.246 25 A C 0.575 178.083 177.584 -0.127 0.000 1.089 25 A CA -0.214 51.745 52.037 -0.131 0.000 0.790 25 A CB 0.418 19.323 19.000 -0.158 0.000 1.042 25 A HN 0.034 nan 8.150 nan 0.000 0.497 26 E N 0.263 120.413 120.200 -0.084 0.000 2.392 26 E HA -0.001 4.349 4.350 -0.001 0.000 0.264 26 E C 0.796 177.351 176.600 -0.075 0.000 1.024 26 E CA -0.116 56.245 56.400 -0.065 0.000 0.903 26 E CB 0.584 30.261 29.700 -0.038 0.000 0.963 26 E HN 0.763 nan 8.360 nan 0.000 0.432 27 Q N 2.187 121.948 119.800 -0.065 0.000 2.047 27 Q HA -0.316 4.024 4.340 -0.001 0.000 0.211 27 Q C 2.062 178.044 176.000 -0.030 0.000 1.005 27 Q CA 2.789 58.559 55.803 -0.056 0.000 0.866 27 Q CB -0.135 28.583 28.738 -0.034 0.000 0.938 27 Q HN 0.712 nan 8.270 nan 0.000 0.414 28 S N -0.010 115.682 115.700 -0.014 0.000 2.387 28 S HA -0.207 4.263 4.470 -0.001 0.000 0.230 28 S C 1.699 176.312 174.600 0.022 0.000 1.035 28 S CA 1.575 59.779 58.200 0.006 0.000 1.014 28 S CB -0.319 62.884 63.200 0.005 0.000 0.836 28 S HN 0.372 nan 8.310 nan 0.000 0.466 29 K N 1.283 121.688 120.400 0.009 0.000 2.103 29 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 29 K C 2.342 178.988 176.600 0.077 0.000 1.052 29 K CA 1.168 57.475 56.287 0.034 0.000 0.945 29 K CB -0.133 32.369 32.500 0.004 0.000 0.722 29 K HN 0.417 nan 8.250 nan 0.000 0.443 30 K N 0.241 120.645 120.400 0.006 0.000 2.057 30 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 30 K C 2.157 178.893 176.600 0.226 0.000 1.050 30 K CA 1.485 57.791 56.287 0.033 0.000 0.935 30 K CB -0.077 32.234 32.500 -0.314 0.000 0.715 30 K HN 0.052 nan 8.250 nan 0.000 0.439 31 T N 1.064 115.687 114.554 0.114 0.000 2.777 31 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 31 T C 2.017 176.780 174.700 0.105 0.000 1.040 31 T CA 1.281 63.444 62.100 0.105 0.000 1.141 31 T CB -0.234 68.666 68.868 0.054 0.000 0.868 31 T HN 0.309 nan 8.240 nan 0.000 0.444 32 A N 0.763 123.647 122.820 0.106 0.000 1.908 32 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 32 A C 2.102 179.762 177.584 0.126 0.000 1.181 32 A CA 1.779 53.873 52.037 0.095 0.000 0.627 32 A CB -1.054 17.999 19.000 0.089 0.000 0.818 32 A HN 0.599 nan 8.150 nan 0.000 0.445 33 Y N 0.933 121.282 120.300 0.082 0.000 2.114 33 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 33 Y C 2.026 177.967 175.900 0.067 0.000 1.143 33 Y CA 2.101 60.253 58.100 0.086 0.000 1.135 33 Y CB -0.686 37.863 38.460 0.148 0.000 0.980 33 Y HN 0.435 nan 8.280 nan 0.000 0.499 34 D N -0.693 119.697 120.400 -0.018 0.000 2.123 34 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 34 D C 1.897 178.108 176.300 -0.147 0.000 0.992 34 D CA 1.600 55.519 54.000 -0.135 0.000 0.833 34 D CB -0.068 40.773 40.800 0.068 0.000 0.954 34 D HN 0.351 nan 8.370 nan 0.000 0.455 35 Q N -0.344 119.417 119.800 -0.065 0.000 2.230 35 Q HA 0.048 4.388 4.340 -0.001 0.000 0.202 35 Q C 2.082 178.035 176.000 -0.078 0.000 0.963 35 Q CA 1.069 56.841 55.803 -0.053 0.000 0.866 35 Q CB -0.336 28.395 28.738 -0.012 0.000 0.931 35 Q HN 0.414 nan 8.270 nan 0.000 0.452 36 A N 0.184 122.939 122.820 -0.108 0.000 1.897 36 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 36 A C 2.401 179.896 177.584 -0.149 0.000 1.181 36 A CA 1.197 53.175 52.037 -0.098 0.000 0.620 36 A CB -0.522 18.441 19.000 -0.062 0.000 0.821 36 A HN 0.185 nan 8.150 nan 0.000 0.443 37 V N 0.069 119.815 119.914 -0.280 0.000 2.295 37 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 37 V C 3.070 179.073 176.094 -0.151 0.000 1.049 37 V CA 1.975 64.118 62.300 -0.261 0.000 1.024 37 V CB -1.299 30.282 31.823 -0.403 0.000 0.648 37 V HN 0.600 nan 8.190 nan 0.000 0.447 38 A N 0.023 122.763 122.820 -0.134 0.000 1.908 38 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 38 A C 2.430 179.978 177.584 -0.061 0.000 1.181 38 A CA 2.239 54.226 52.037 -0.082 0.000 0.627 38 A CB -0.823 18.138 19.000 -0.065 0.000 0.818 38 A HN 0.585 nan 8.150 nan 0.000 0.445 39 A N -0.163 122.622 122.820 -0.059 0.000 1.902 39 A HA 0.152 4.472 4.320 -0.001 0.000 0.217 39 A C 2.528 180.091 177.584 -0.036 0.000 1.181 39 A CA 2.166 54.179 52.037 -0.039 0.000 0.623 39 A CB -1.080 17.900 19.000 -0.033 0.000 0.818 39 A HN 1.085 nan 8.150 nan 0.000 0.443 40 A N -0.047 122.745 122.820 -0.046 0.000 1.883 40 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 40 A C 2.111 179.677 177.584 -0.030 0.000 1.186 40 A CA 1.958 53.974 52.037 -0.034 0.000 0.624 40 A CB -0.527 18.449 19.000 -0.041 0.000 0.822 40 A HN 0.555 nan 8.150 nan 0.000 0.444 41 K N -0.376 119.999 120.400 -0.041 0.000 2.020 41 K HA -0.161 4.159 4.320 -0.001 0.000 0.212 41 K C 2.359 178.945 176.600 -0.024 0.000 1.050 41 K CA 1.378 57.645 56.287 -0.033 0.000 0.929 41 K CB -0.422 32.054 32.500 -0.040 0.000 0.714 41 K HN 0.457 nan 8.250 nan 0.000 0.443 42 A N 1.482 124.287 122.820 -0.025 0.000 1.883 42 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 42 A C 2.173 179.749 177.584 -0.014 0.000 1.186 42 A CA 1.491 53.517 52.037 -0.018 0.000 0.624 42 A CB -0.674 18.315 19.000 -0.018 0.000 0.822 42 A HN 0.210 nan 8.150 nan 0.000 0.444 43 I N -1.071 119.491 120.570 -0.014 0.000 2.226 43 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 43 I C 2.412 178.524 176.117 -0.007 0.000 1.100 43 I CA 1.139 62.434 61.300 -0.009 0.000 1.374 43 I CB -0.254 37.742 38.000 -0.008 0.000 1.057 43 I HN 0.341 nan 8.210 nan 0.000 0.413 44 L N 1.246 122.464 121.223 -0.008 0.000 2.083 44 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 44 L C 2.124 178.990 176.870 -0.006 0.000 1.083 44 L CA 1.819 56.656 54.840 -0.005 0.000 0.752 44 L CB -0.856 41.199 42.059 -0.006 0.000 0.899 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 N N -0.235 118.460 118.700 -0.008 0.000 2.084 45 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 45 N C 1.832 177.339 175.510 -0.006 0.000 1.030 45 N CA 1.639 54.684 53.050 -0.008 0.000 0.849 45 N CB -0.057 38.424 38.487 -0.010 0.000 1.012 45 N HN 0.268 nan 8.380 nan 0.000 0.423 46 K N -0.555 119.841 120.400 -0.006 0.000 2.089 46 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 46 K C 0.848 177.446 176.600 -0.003 0.000 1.048 46 K CA 1.192 57.477 56.287 -0.004 0.000 0.926 46 K CB -0.131 32.366 32.500 -0.004 0.000 0.714 46 K HN 0.333 nan 8.250 nan 0.000 0.448 54 K N -0.162 120.239 120.400 0.002 0.000 2.645 54 K HA 0.288 4.607 4.320 -0.001 0.000 0.203 54 K C 1.505 178.107 176.600 0.003 0.000 1.653 54 K CA 0.560 56.849 56.287 0.002 0.000 1.138 54 K CB 0.400 32.901 32.500 0.002 0.000 1.515 54 K HN 0.008 nan 8.250 nan 0.000 0.592 55 A N 0.872 123.694 122.820 0.003 0.000 2.067 55 A HA 0.191 4.511 4.320 -0.001 0.000 0.217 55 A C 2.123 179.709 177.584 0.004 0.000 1.156 55 A CA 1.379 53.418 52.037 0.003 0.000 0.683 55 A CB -0.426 18.576 19.000 0.003 0.000 0.808 55 A HN 0.370 nan 8.150 nan 0.000 0.455 56 A N -0.496 122.325 122.820 0.003 0.000 1.929 56 A HA 0.096 4.416 4.320 -0.001 0.000 0.216 56 A C 2.097 179.683 177.584 0.003 0.000 1.176 56 A CA 1.498 53.536 52.037 0.002 0.000 0.628 56 A CB -0.629 18.371 19.000 0.001 0.000 0.816 56 A HN 0.324 nan 8.150 nan 0.000 0.444 57 V N 0.223 120.139 119.914 0.004 0.000 2.427 57 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 57 V C 2.184 178.283 176.094 0.008 0.000 1.051 57 V CA 2.356 64.659 62.300 0.005 0.000 1.048 57 V CB -0.665 31.161 31.823 0.006 0.000 0.666 57 V HN 0.612 nan 8.190 nan 0.000 0.456 58 D N -0.231 120.174 120.400 0.008 0.000 2.162 58 D HA -0.093 4.547 4.640 -0.001 0.000 0.203 58 D C 2.414 178.721 176.300 0.012 0.000 0.967 58 D CA 0.871 54.877 54.000 0.010 0.000 0.840 58 D CB -0.001 40.804 40.800 0.008 0.000 0.972 58 D HN 0.277 nan 8.370 nan 0.000 0.482 59 R N 0.004 120.510 120.500 0.010 0.000 2.096 59 R HA 0.013 4.352 4.340 -0.001 0.000 0.235 59 R C 2.224 178.531 176.300 0.012 0.000 1.127 59 R CA 1.136 57.242 56.100 0.011 0.000 0.968 59 R CB -0.186 30.119 30.300 0.008 0.000 0.861 59 R HN 0.112 nan 8.270 nan 0.000 0.440 60 A N 1.131 123.957 122.820 0.009 0.000 1.898 60 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 60 A C 2.048 179.641 177.584 0.016 0.000 1.181 60 A CA 0.930 52.971 52.037 0.007 0.000 0.620 60 A CB -0.411 18.590 19.000 0.001 0.000 0.819 60 A HN 0.233 nan 8.150 nan 0.000 0.442 61 L N -0.236 121.000 121.223 0.021 0.000 2.017 61 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 61 L C 2.452 179.346 176.870 0.040 0.000 1.073 61 L CA 2.644 57.504 54.840 0.034 0.000 0.745 61 L CB -0.804 41.273 42.059 0.030 0.000 0.894 61 L HN 0.539 nan 8.230 nan 0.000 0.432 62 Q N -0.315 119.504 119.800 0.031 0.000 2.112 62 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 62 Q C 2.131 178.157 176.000 0.042 0.000 0.987 62 Q CA 2.341 58.163 55.803 0.033 0.000 0.858 62 Q CB -0.193 28.559 28.738 0.023 0.000 0.905 62 Q HN 0.737 nan 8.270 nan 0.000 0.420 63 Q N -0.703 119.120 119.800 0.038 0.000 2.172 63 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 63 Q C 2.209 178.250 176.000 0.069 0.000 0.964 63 Q CA 1.279 57.108 55.803 0.044 0.000 0.855 63 Q CB 0.223 28.977 28.738 0.027 0.000 0.918 63 Q HN 0.202 nan 8.270 nan 0.000 0.444 64 V N 0.209 120.164 119.914 0.068 0.000 2.379 64 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 64 V C 2.063 178.265 176.094 0.181 0.000 1.044 64 V CA 2.005 64.371 62.300 0.111 0.000 1.036 64 V CB -0.487 31.380 31.823 0.073 0.000 0.664 64 V HN 0.396 nan 8.190 nan 0.000 0.453 65 T N -0.547 114.080 114.554 0.122 0.000 2.821 65 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 65 T C 2.168 176.922 174.700 0.090 0.000 1.046 65 T CA 1.737 63.900 62.100 0.105 0.000 1.139 65 T CB -0.145 68.766 68.868 0.071 0.000 0.871 65 T HN 0.453 nan 8.240 nan 0.000 0.454 66 S N 1.437 117.185 115.700 0.081 0.000 2.345 66 S HA -0.124 4.346 4.470 -0.001 0.000 0.220 66 S C 2.619 177.269 174.600 0.084 0.000 1.031 66 S CA 1.779 60.019 58.200 0.067 0.000 0.996 66 S CB -0.714 62.518 63.200 0.054 0.000 0.882 66 S HN 0.825 nan 8.310 nan 0.000 0.445 67 T N 0.821 115.451 114.554 0.126 0.000 2.833 67 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 67 T C 1.679 176.473 174.700 0.156 0.000 1.054 67 T CA 1.480 63.679 62.100 0.164 0.000 1.135 67 T CB -0.300 68.709 68.868 0.235 0.000 0.869 67 T HN 0.357 nan 8.240 nan 0.000 0.466 68 K N 1.052 121.547 120.400 0.158 0.000 2.025 68 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 68 K C 1.907 178.473 176.600 -0.056 0.000 1.049 68 K CA 1.756 57.998 56.287 -0.075 0.000 0.933 68 K CB -0.268 32.202 32.500 -0.051 0.000 0.714 68 K HN 0.226 nan 8.250 nan 0.000 0.438 69 D N 0.522 120.924 120.400 0.004 0.000 2.182 69 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 69 D C 1.700 178.000 176.300 -0.001 0.000 0.986 69 D CA 1.257 55.257 54.000 0.000 0.000 0.847 69 D CB -0.160 40.649 40.800 0.015 0.000 0.942 69 D HN 0.381 nan 8.370 nan 0.000 0.467 70 A N 0.550 123.378 122.820 0.013 0.000 2.015 70 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 70 A C 0.893 178.478 177.584 0.001 0.000 1.163 70 A CA 0.150 52.196 52.037 0.014 0.000 0.646 70 A CB -0.373 18.647 19.000 0.033 0.000 0.806 70 A HN 0.117 nan 8.150 nan 0.000 0.448 71 L N 1.692 122.908 121.223 -0.013 0.000 2.640 71 L HA -0.055 4.285 4.340 -0.001 0.000 0.280 71 L C 0.794 177.648 176.870 -0.027 0.000 1.229 71 L CA 0.622 55.446 54.840 -0.026 0.000 0.919 71 L CB -0.353 41.679 42.059 -0.046 0.000 1.168 71 L HN 0.624 nan 8.230 nan 0.000 0.496 72 N N 1.307 119.988 118.700 -0.031 0.000 2.351 72 N HA 0.093 4.833 4.740 -0.001 0.000 0.254 72 N C 1.200 176.691 175.510 -0.032 0.000 1.241 72 N CA 0.346 53.380 53.050 -0.026 0.000 0.883 72 N CB 0.125 38.600 38.487 -0.021 0.000 1.202 72 N HN 0.555 nan 8.380 nan 0.000 0.512 73 G N 1.906 110.682 108.800 -0.040 0.000 2.440 73 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.218 73 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.218 73 G C 1.180 176.065 174.900 -0.024 0.000 1.154 73 G CA 1.340 46.416 45.100 -0.040 0.000 0.767 73 G HN 0.543 nan 8.290 nan 0.000 0.552 74 D N 1.582 121.972 120.400 -0.017 0.000 2.144 74 D HA -0.016 4.624 4.640 -0.001 0.000 0.199 74 D C 2.494 178.787 176.300 -0.012 0.000 0.984 74 D CA 1.249 55.242 54.000 -0.012 0.000 0.834 74 D CB -0.828 39.967 40.800 -0.009 0.000 0.955 74 D HN 0.343 nan 8.370 nan 0.000 0.465 75 A N 0.893 123.705 122.820 -0.014 0.000 1.969 75 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 75 A C 2.183 179.759 177.584 -0.013 0.000 1.169 75 A CA 1.133 53.163 52.037 -0.012 0.000 0.635 75 A CB -0.311 18.681 19.000 -0.012 0.000 0.810 75 A HN -0.009 nan 8.150 nan 0.000 0.445 76 K N -0.706 119.683 120.400 -0.017 0.000 2.217 76 K HA -0.018 4.302 4.320 -0.001 0.000 0.202 76 K C 1.780 178.371 176.600 -0.015 0.000 1.051 76 K CA 0.822 57.098 56.287 -0.019 0.000 0.952 76 K CB -0.478 32.006 32.500 -0.026 0.000 0.736 76 K HN 0.470 nan 8.250 nan 0.000 0.453 77 L N 0.895 122.110 121.223 -0.014 0.000 2.072 77 L HA -0.000 4.339 4.340 -0.001 0.000 0.205 77 L C 2.115 178.980 176.870 -0.008 0.000 1.079 77 L CA 1.642 56.475 54.840 -0.010 0.000 0.752 77 L CB -0.673 41.381 42.059 -0.009 0.000 0.906 77 L HN 0.080 nan 8.230 nan 0.000 0.436 78 A N -0.652 122.163 122.820 -0.008 0.000 1.902 78 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 78 A C 2.315 179.895 177.584 -0.007 0.000 1.181 78 A CA 1.753 53.786 52.037 -0.007 0.000 0.623 78 A CB -0.721 18.275 19.000 -0.006 0.000 0.818 78 A HN 0.635 nan 8.150 nan 0.000 0.443 79 E N 0.005 120.201 120.200 -0.008 0.000 2.051 79 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 79 E C 2.119 178.715 176.600 -0.007 0.000 0.991 79 E CA 1.153 57.549 56.400 -0.008 0.000 0.799 79 E CB -0.313 29.381 29.700 -0.009 0.000 0.748 79 E HN 0.496 nan 8.360 nan 0.000 0.449 80 A N 1.394 124.209 122.820 -0.008 0.000 1.883 80 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 80 A C 2.091 179.672 177.584 -0.006 0.000 1.186 80 A CA 1.855 53.888 52.037 -0.007 0.000 0.624 80 A CB -0.448 18.547 19.000 -0.008 0.000 0.822 80 A HN 0.197 nan 8.150 nan 0.000 0.444 81 K N -0.377 120.020 120.400 -0.005 0.000 2.097 81 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 81 K C 2.312 178.910 176.600 -0.004 0.000 1.049 81 K CA 1.093 57.377 56.287 -0.004 0.000 0.933 81 K CB -0.340 32.158 32.500 -0.004 0.000 0.717 81 K HN 0.455 nan 8.250 nan 0.000 0.442 82 A N 1.642 124.459 122.820 -0.005 0.000 1.902 82 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 82 A C 2.398 179.979 177.584 -0.004 0.000 1.181 82 A CA 1.880 53.915 52.037 -0.005 0.000 0.623 82 A CB -0.688 18.309 19.000 -0.005 0.000 0.818 82 A HN 0.336 nan 8.150 nan 0.000 0.443 83 A N -0.179 122.639 122.820 -0.005 0.000 1.902 83 A HA 0.150 4.470 4.320 -0.001 0.000 0.217 83 A C 2.503 180.085 177.584 -0.003 0.000 1.181 83 A CA 2.142 54.177 52.037 -0.004 0.000 0.623 83 A CB -0.993 18.004 19.000 -0.004 0.000 0.818 83 A HN 1.055 nan 8.150 nan 0.000 0.443 84 A N -0.163 122.655 122.820 -0.003 0.000 1.898 84 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 84 A C 2.245 179.827 177.584 -0.002 0.000 1.181 84 A CA 1.415 53.451 52.037 -0.002 0.000 0.620 84 A CB -0.460 18.539 19.000 -0.002 0.000 0.819 84 A HN 0.550 nan 8.150 nan 0.000 0.442 85 R N -1.034 119.464 120.500 -0.003 0.000 2.096 85 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 85 R C 2.443 178.740 176.300 -0.005 0.000 1.127 85 R CA 1.551 57.649 56.100 -0.004 0.000 0.968 85 R CB -0.305 29.992 30.300 -0.004 0.000 0.861 85 R HN 0.624 nan 8.270 nan 0.000 0.440 86 Q N 1.486 121.283 119.800 -0.005 0.000 2.050 86 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 86 Q C 1.601 177.598 176.000 -0.005 0.000 0.980 86 Q CA 2.051 57.851 55.803 -0.005 0.000 0.840 86 Q CB -0.386 28.349 28.738 -0.005 0.000 0.898 86 Q HN 0.253 nan 8.270 nan 0.000 0.424 87 N N -0.951 117.747 118.700 -0.003 0.000 2.142 87 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 87 N C 1.529 177.038 175.510 -0.002 0.000 1.023 87 N CA 1.152 54.201 53.050 -0.002 0.000 0.852 87 N CB -0.345 38.142 38.487 0.000 0.000 0.998 87 N HN 0.314 nan 8.380 nan 0.000 0.424 88 L N 0.287 121.508 121.223 -0.002 0.000 2.081 88 L HA 0.016 4.356 4.340 -0.001 0.000 0.212 88 L C 1.962 178.827 176.870 -0.008 0.000 1.080 88 L CA 2.069 56.907 54.840 -0.003 0.000 0.754 88 L CB -1.154 40.903 42.059 -0.003 0.000 0.893 88 L HN 0.288 nan 8.230 nan 0.000 0.433 89 G N -2.385 106.409 108.800 -0.010 0.000 2.679 89 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.212 89 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.212 89 G C 1.316 176.203 174.900 -0.022 0.000 1.137 89 G CA 0.911 46.001 45.100 -0.016 0.000 0.787 89 G HN 0.541 nan 8.290 nan 0.000 0.534 90 T N -1.749 112.795 114.554 -0.018 0.000 3.086 90 T HA 0.322 4.672 4.350 -0.001 0.000 0.250 90 T C 0.567 175.249 174.700 -0.030 0.000 1.074 90 T CA -0.390 61.697 62.100 -0.022 0.000 0.988 90 T CB 0.075 68.936 68.868 -0.011 0.000 0.988 90 T HN -0.119 nan 8.240 nan 0.000 0.530 91 L N 3.781 124.989 121.223 -0.026 0.000 2.363 91 L HA 0.393 4.733 4.340 -0.001 0.000 0.286 91 L C 0.771 177.587 176.870 -0.091 0.000 1.106 91 L CA -0.392 54.434 54.840 -0.023 0.000 0.859 91 L CB -0.089 41.975 42.059 0.008 0.000 1.223 91 L HN 0.221 nan 8.230 nan 0.000 0.446 92 N N 1.882 120.446 118.700 -0.228 0.000 2.449 92 N HA -0.017 4.722 4.740 -0.001 0.000 0.191 92 N C 0.822 176.008 175.510 -0.540 0.000 1.161 92 N CA 0.360 53.178 53.050 -0.387 0.000 0.863 92 N CB 0.321 38.527 38.487 -0.468 0.000 0.980 92 N HN 0.593 nan 8.380 nan 0.000 0.458 93 H N 0.130 119.198 119.070 -0.004 0.000 2.788 93 H HA 0.207 4.762 4.556 -0.001 0.000 0.262 93 H C 1.191 176.516 175.328 -0.005 0.000 0.968 93 H CA -0.313 55.733 56.048 -0.005 0.000 1.218 93 H CB 1.208 30.967 29.762 -0.004 0.000 1.443 93 H HN 0.188 nan 8.280 nan 0.000 0.478 94 I N 2.316 122.935 120.570 0.081 0.000 2.836 94 I HA 0.122 4.292 4.170 -0.001 0.000 0.285 94 I C 0.913 177.043 176.117 0.022 0.000 1.174 94 I CA -0.449 60.879 61.300 0.046 0.000 1.405 94 I CB 0.712 38.730 38.000 0.029 0.000 1.385 94 I HN -0.048 nan 8.210 nan 0.000 0.594 95 T N 1.096 115.660 114.554 0.017 0.000 2.849 95 T HA 0.208 4.557 4.350 -0.001 0.000 0.284 95 T C 0.976 175.677 174.700 0.002 0.000 1.004 95 T CA -0.588 61.517 62.100 0.008 0.000 1.021 95 T CB 0.874 69.746 68.868 0.007 0.000 1.013 95 T HN 0.685 nan 8.240 nan 0.000 0.527 96 N N 0.921 119.620 118.700 -0.002 0.000 2.104 96 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 96 N C 2.212 177.720 175.510 -0.002 0.000 1.024 96 N CA 1.575 54.623 53.050 -0.004 0.000 0.853 96 N CB -1.013 37.471 38.487 -0.005 0.000 1.008 96 N HN 0.836 nan 8.380 nan 0.000 0.424 97 A N 1.356 124.175 122.820 -0.001 0.000 1.902 97 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 97 A C 2.191 179.775 177.584 0.001 0.000 1.181 97 A CA 1.306 53.343 52.037 -0.000 0.000 0.623 97 A CB -0.534 18.466 19.000 -0.000 0.000 0.818 97 A HN 0.367 nan 8.150 nan 0.000 0.443 98 Q N -1.110 118.692 119.800 0.003 0.000 2.119 98 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 98 Q C 2.370 178.372 176.000 0.004 0.000 0.972 98 Q CA 1.340 57.146 55.803 0.005 0.000 0.847 98 Q CB -0.189 28.555 28.738 0.009 0.000 0.903 98 Q HN 0.692 nan 8.270 nan 0.000 0.433 99 R N 0.653 121.154 120.500 0.002 0.000 2.073 99 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 99 R C 2.469 178.768 176.300 -0.001 0.000 1.134 99 R CA 1.975 58.075 56.100 -0.000 0.000 0.952 99 R CB -0.308 29.990 30.300 -0.004 0.000 0.850 99 R HN 0.382 nan 8.270 nan 0.000 0.433 100 T N -1.936 112.617 114.554 -0.002 0.000 2.867 100 T HA 0.011 4.361 4.350 -0.001 0.000 0.268 100 T C 1.929 176.629 174.700 -0.001 0.000 1.057 100 T CA 1.004 63.103 62.100 -0.002 0.000 1.136 100 T CB -0.196 68.671 68.868 -0.002 0.000 0.874 100 T HN 0.319 nan 8.240 nan 0.000 0.466 101 A N 1.627 124.447 122.820 0.000 0.000 1.873 101 A HA 0.176 4.496 4.320 -0.001 0.000 0.215 101 A C 2.346 179.930 177.584 0.001 0.000 1.186 101 A CA 1.158 53.195 52.037 0.001 0.000 0.616 101 A CB -0.796 18.204 19.000 0.001 0.000 0.823 101 A HN 0.427 nan 8.150 nan 0.000 0.442 102 L N -0.100 121.124 121.223 0.001 0.000 2.017 102 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 102 L C 2.429 179.299 176.870 0.000 0.000 1.073 102 L CA 2.332 57.173 54.840 0.002 0.000 0.745 102 L CB -1.328 40.733 42.059 0.003 0.000 0.894 102 L HN 0.581 nan 8.230 nan 0.000 0.432 103 E N -0.392 119.807 120.200 -0.001 0.000 2.118 103 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 103 E C 2.181 178.780 176.600 -0.001 0.000 0.992 103 E CA 1.408 57.807 56.400 -0.002 0.000 0.804 103 E CB -0.494 29.204 29.700 -0.003 0.000 0.741 103 E HN 0.395 nan 8.360 nan 0.000 0.458 104 G N -0.118 108.681 108.800 -0.001 0.000 2.394 104 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.215 104 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.215 104 G C 1.461 176.361 174.900 -0.000 0.000 1.165 104 G CA 0.653 45.752 45.100 -0.001 0.000 0.784 104 G HN 0.317 nan 8.290 nan 0.000 0.535 105 Q N -0.245 119.555 119.800 0.000 0.000 2.170 105 Q HA 0.050 4.390 4.340 -0.001 0.000 0.203 105 Q C 2.515 178.515 176.000 -0.000 0.000 0.976 105 Q CA 0.664 56.467 55.803 0.000 0.000 0.858 105 Q CB -0.133 28.605 28.738 0.001 0.000 0.907 105 Q HN 0.508 nan 8.270 nan 0.000 0.433 106 I N 1.116 121.685 120.570 -0.000 0.000 2.202 106 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 106 I C 1.669 177.785 176.117 -0.001 0.000 1.091 106 I CA 0.793 62.092 61.300 -0.001 0.000 1.368 106 I CB -0.266 37.733 38.000 -0.001 0.000 1.058 106 I HN 0.232 nan 8.210 nan 0.000 0.410 107 N N 0.530 119.230 118.700 -0.001 0.000 2.244 107 N HA -0.194 4.545 4.740 -0.001 0.000 0.183 107 N C 1.803 177.312 175.510 -0.001 0.000 1.016 107 N CA 1.094 54.144 53.050 -0.002 0.000 0.866 107 N CB -0.238 38.248 38.487 -0.002 0.000 0.980 107 N HN 0.336 nan 8.380 nan 0.000 0.430 108 Q N 0.372 120.172 119.800 -0.001 0.000 2.432 108 Q HA 0.284 4.624 4.340 -0.001 0.000 0.205 108 Q C -0.023 175.977 176.000 0.000 0.000 0.945 108 Q CA -0.083 55.720 55.803 -0.000 0.000 0.924 108 Q CB 0.042 28.780 28.738 0.000 0.000 1.016 108 Q HN 0.286 nan 8.270 nan 0.000 0.503 109 A N 0.273 123.093 122.820 -0.000 0.000 2.520 109 A HA 0.180 4.499 4.320 -0.001 0.000 0.245 109 A C 1.056 178.640 177.584 -0.000 0.000 1.072 109 A CA 0.648 52.685 52.037 -0.000 0.000 0.761 109 A CB 0.140 19.140 19.000 -0.001 0.000 1.004 109 A HN 0.400 nan 8.150 nan 0.000 0.499 110 T N -0.969 113.586 114.554 0.001 0.000 3.022 110 T HA 0.266 4.616 4.350 -0.001 0.000 0.250 110 T C 0.653 175.353 174.700 0.001 0.000 1.060 110 T CA 0.760 62.861 62.100 0.001 0.000 1.013 110 T CB -0.437 68.433 68.868 0.003 0.000 0.982 110 T HN 1.104 nan 8.240 nan 0.000 0.508 111 T N -1.619 112.935 114.554 0.000 0.000 2.906 111 T HA 0.601 4.951 4.350 -0.001 0.000 0.295 111 T C 1.061 175.759 174.700 -0.004 0.000 1.075 111 T CA -0.575 61.524 62.100 -0.001 0.000 1.005 111 T CB 1.817 70.686 68.868 0.001 0.000 1.136 111 T HN -0.190 nan 8.240 nan 0.000 0.498 112 V N 1.148 121.057 119.914 -0.008 0.000 2.407 112 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 112 V C 2.326 178.416 176.094 -0.007 0.000 1.055 112 V CA 1.941 64.235 62.300 -0.010 0.000 1.049 112 V CB -0.688 31.126 31.823 -0.015 0.000 0.662 112 V HN 0.887 nan 8.190 nan 0.000 0.455 113 D N 0.669 121.065 120.400 -0.006 0.000 2.144 113 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 113 D C 2.211 178.510 176.300 -0.002 0.000 0.978 113 D CA 1.647 55.644 54.000 -0.004 0.000 0.833 113 D CB -0.404 40.394 40.800 -0.003 0.000 0.961 113 D HN 0.489 nan 8.370 nan 0.000 0.470 114 G N 0.987 109.786 108.800 -0.001 0.000 2.421 114 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 114 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 114 G C 1.913 176.813 174.900 -0.001 0.000 1.171 114 G CA 0.770 45.870 45.100 -0.000 0.000 0.775 114 G HN 0.206 nan 8.290 nan 0.000 0.543 115 V N 1.920 121.833 119.914 -0.002 0.000 2.233 115 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 115 V C 2.694 178.787 176.094 -0.002 0.000 1.050 115 V CA 2.029 64.328 62.300 -0.002 0.000 1.010 115 V CB -0.571 31.250 31.823 -0.004 0.000 0.637 115 V HN 0.358 nan 8.190 nan 0.000 0.444 116 N N -0.028 118.671 118.700 -0.003 0.000 2.149 116 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 116 N C 1.866 177.376 175.510 -0.001 0.000 1.019 116 N CA 1.991 55.040 53.050 -0.002 0.000 0.857 116 N CB -0.635 37.850 38.487 -0.003 0.000 0.997 116 N HN 0.468 nan 8.380 nan 0.000 0.426 117 T N 1.051 115.604 114.554 -0.000 0.000 2.788 117 T HA -0.025 4.324 4.350 -0.001 0.000 0.268 117 T C 2.139 176.840 174.700 0.001 0.000 1.044 117 T CA 0.624 62.725 62.100 0.001 0.000 1.139 117 T CB -0.094 68.775 68.868 0.001 0.000 0.867 117 T HN -0.003 nan 8.240 nan 0.000 0.454 118 V N 1.256 121.171 119.914 0.001 0.000 2.453 118 V HA -0.080 4.039 4.120 -0.001 0.000 0.247 118 V C 2.408 178.504 176.094 0.002 0.000 1.048 118 V CA 1.436 63.737 62.300 0.002 0.000 1.049 118 V CB -0.423 31.400 31.823 0.001 0.000 0.672 118 V HN 0.421 nan 8.190 nan 0.000 0.457 119 K N -0.192 120.209 120.400 0.002 0.000 2.148 119 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 119 K C 2.123 178.725 176.600 0.004 0.000 1.050 119 K CA 1.753 58.042 56.287 0.002 0.000 0.942 119 K CB -0.170 32.331 32.500 0.001 0.000 0.724 119 K HN 0.458 nan 8.250 nan 0.000 0.446 120 T N 1.290 115.845 114.554 0.003 0.000 2.737 120 T HA -0.059 4.290 4.350 -0.001 0.000 0.265 120 T C 1.438 176.141 174.700 0.005 0.000 1.038 120 T CA 1.333 63.435 62.100 0.004 0.000 1.144 120 T CB -0.248 68.622 68.868 0.003 0.000 0.866 120 T HN 0.301 nan 8.240 nan 0.000 0.434 121 N N 1.619 120.322 118.700 0.005 0.000 2.244 121 N HA 0.030 4.770 4.740 -0.001 0.000 0.183 121 N C 2.037 177.551 175.510 0.008 0.000 1.016 121 N CA 1.143 54.196 53.050 0.005 0.000 0.866 121 N CB -0.570 37.919 38.487 0.004 0.000 0.980 121 N HN 0.413 nan 8.380 nan 0.000 0.430 122 A N 1.137 123.962 122.820 0.008 0.000 1.902 122 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 122 A C 2.050 179.644 177.584 0.017 0.000 1.181 122 A CA 1.633 53.677 52.037 0.011 0.000 0.623 122 A CB -0.686 18.319 19.000 0.009 0.000 0.818 122 A HN 0.316 nan 8.150 nan 0.000 0.443 123 N N -0.688 118.021 118.700 0.015 0.000 2.188 123 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 123 N C 1.675 177.196 175.510 0.018 0.000 1.018 123 N CA 1.802 54.864 53.050 0.019 0.000 0.858 123 N CB -0.401 38.095 38.487 0.015 0.000 0.989 123 N HN 0.439 nan 8.380 nan 0.000 0.426 124 T N 0.972 115.533 114.554 0.012 0.000 2.708 124 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 124 T C 1.831 176.536 174.700 0.008 0.000 1.037 124 T CA 0.695 62.799 62.100 0.008 0.000 1.146 124 T CB -0.403 68.468 68.868 0.005 0.000 0.865 124 T HN 0.087 nan 8.240 nan 0.000 0.435 125 L N 1.549 122.779 121.223 0.012 0.000 2.012 125 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 125 L C 2.108 178.991 176.870 0.022 0.000 1.073 125 L CA 2.016 56.864 54.840 0.013 0.000 0.748 125 L CB -0.749 41.319 42.059 0.014 0.000 0.891 125 L HN 0.189 nan 8.230 nan 0.000 0.431 126 D N -1.202 119.220 120.400 0.037 0.000 2.144 126 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 126 D C 2.162 178.489 176.300 0.044 0.000 0.984 126 D CA 1.349 55.392 54.000 0.072 0.000 0.834 126 D CB -0.364 40.491 40.800 0.092 0.000 0.955 126 D HN 0.429 nan 8.370 nan 0.000 0.465 127 G N 0.195 109.006 108.800 0.017 0.000 2.418 127 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.217 127 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.217 127 G C 0.837 175.711 174.900 -0.044 0.000 1.158 127 G CA 0.796 45.886 45.100 -0.017 0.000 0.771 127 G HN 0.520 nan 8.290 nan 0.000 0.545 131 S N 1.538 117.153 115.700 -0.142 0.000 2.368 131 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 131 S C 1.771 176.334 174.600 -0.061 0.000 1.029 131 S CA 0.940 59.090 58.200 -0.084 0.000 0.988 131 S CB -0.199 62.968 63.200 -0.054 0.000 0.838 131 S HN 0.325 nan 8.310 nan 0.000 0.462 132 L N 1.962 123.152 121.223 -0.055 0.000 2.083 132 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 132 L C 2.296 179.144 176.870 -0.036 0.000 1.083 132 L CA 1.773 56.592 54.840 -0.036 0.000 0.752 132 L CB -0.835 41.208 42.059 -0.028 0.000 0.899 132 L HN 0.191 nan 8.230 nan 0.000 0.433 133 Q N -0.411 119.358 119.800 -0.051 0.000 2.079 133 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 133 Q C 2.112 178.093 176.000 -0.031 0.000 0.974 133 Q CA 1.955 57.737 55.803 -0.035 0.000 0.840 133 Q CB -0.853 27.864 28.738 -0.035 0.000 0.898 133 Q HN 0.486 nan 8.270 nan 0.000 0.430 134 G N -0.224 108.547 108.800 -0.049 0.000 2.408 134 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 134 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 134 G C 1.455 176.349 174.900 -0.010 0.000 1.150 134 G CA 0.706 45.788 45.100 -0.031 0.000 0.776 134 G HN 0.513 nan 8.290 nan 0.000 0.542 135 A N 0.958 123.772 122.820 -0.009 0.000 2.070 135 A HA 0.074 4.394 4.320 -0.001 0.000 0.220 135 A C 2.146 179.748 177.584 0.030 0.000 1.159 135 A CA 1.370 53.414 52.037 0.012 0.000 0.656 135 A CB -0.390 18.616 19.000 0.010 0.000 0.800 135 A HN 0.883 nan 8.150 nan 0.000 0.453 136 I N -5.687 114.889 120.570 0.010 0.000 3.936 136 I HA 0.323 4.493 4.170 -0.001 0.000 0.330 136 I C 0.547 176.670 176.117 0.010 0.000 1.509 136 I CA -0.165 61.141 61.300 0.010 0.000 1.126 136 I CB 0.126 38.106 38.000 -0.034 0.000 1.115 136 I HN -0.141 nan 8.210 nan 0.000 0.424 137 N N 2.608 121.315 118.700 0.012 0.000 2.459 137 N HA -0.107 4.633 4.740 -0.001 0.000 0.181 137 N C 0.784 176.302 175.510 0.014 0.000 1.046 137 N CA 1.311 54.367 53.050 0.009 0.000 0.904 137 N CB -0.050 38.441 38.487 0.007 0.000 0.964 137 N HN 0.690 nan 8.380 nan 0.000 0.444 138 D N -0.577 119.839 120.400 0.026 0.000 2.463 138 D HA 0.018 4.658 4.640 -0.001 0.000 0.224 138 D C 1.324 177.650 176.300 0.043 0.000 1.174 138 D CA -0.153 53.863 54.000 0.026 0.000 0.829 138 D CB -0.007 40.806 40.800 0.022 0.000 0.993 138 D HN 0.085 nan 8.370 nan 0.000 0.497 139 K N 1.291 121.719 120.400 0.047 0.000 1.988 139 K HA -0.243 4.077 4.320 -0.001 0.000 0.221 139 K C 0.904 177.516 176.600 0.020 0.000 1.053 139 K CA 1.950 58.272 56.287 0.057 0.000 0.959 139 K CB -0.137 32.356 32.500 -0.011 0.000 0.728 139 K HN -0.053 nan 8.250 nan 0.000 0.447 140 D N 0.294 120.689 120.400 -0.007 0.000 2.133 140 D HA -0.204 4.436 4.640 -0.001 0.000 0.195 140 D C 1.881 178.168 176.300 -0.021 0.000 0.997 140 D CA 1.608 55.596 54.000 -0.021 0.000 0.840 140 D CB -0.303 40.489 40.800 -0.014 0.000 0.947 140 D HN 0.474 nan 8.370 nan 0.000 0.452 141 A N 0.657 123.470 122.820 -0.010 0.000 1.877 141 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 141 A C 2.435 180.006 177.584 -0.022 0.000 1.186 141 A CA 2.189 54.220 52.037 -0.010 0.000 0.620 141 A CB -0.939 18.059 19.000 -0.004 0.000 0.822 141 A HN 0.211 nan 8.150 nan 0.000 0.443 142 T N 0.363 114.896 114.554 -0.035 0.000 2.720 142 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 142 T C 1.683 176.300 174.700 -0.138 0.000 1.037 142 T CA 1.425 63.473 62.100 -0.087 0.000 1.144 142 T CB -0.277 68.509 68.868 -0.137 0.000 0.864 142 T HN 0.181 nan 8.240 nan 0.000 0.444 143 L N 1.102 122.204 121.223 -0.201 0.000 2.131 143 L HA 0.058 4.398 4.340 -0.001 0.000 0.210 143 L C 2.278 179.133 176.870 -0.025 0.000 1.092 143 L CA 1.574 56.199 54.840 -0.358 0.000 0.759 143 L CB -0.788 41.103 42.059 -0.280 0.000 0.903 143 L HN 0.239 nan 8.230 nan 0.000 0.435 144 R N -1.082 119.420 120.500 0.003 0.000 2.317 144 R HA 0.065 4.405 4.340 -0.001 0.000 0.208 144 R C 0.672 177.007 176.300 0.058 0.000 0.914 144 R CA -0.221 55.906 56.100 0.044 0.000 1.060 144 R CB -0.083 30.228 30.300 0.020 0.000 1.015 144 R HN 0.303 nan 8.270 nan 0.000 0.498 145 N N 1.483 120.221 118.700 0.063 0.000 2.518 145 N HA -0.053 4.687 4.740 -0.001 0.000 0.283 145 N C 0.724 176.279 175.510 0.075 0.000 1.119 145 N CA 0.019 53.100 53.050 0.052 0.000 0.983 145 N CB 1.448 39.950 38.487 0.025 0.000 1.139 145 N HN -0.006 nan 8.380 nan 0.000 0.465 146 Q N 2.798 122.621 119.800 0.037 0.000 2.234 146 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 146 Q C 0.875 176.878 176.000 0.005 0.000 0.980 146 Q CA 1.727 57.541 55.803 0.019 0.000 0.869 146 Q CB -0.126 28.613 28.738 0.002 0.000 0.912 146 Q HN 0.691 nan 8.270 nan 0.000 0.436 147 N N -0.708 117.998 118.700 0.010 0.000 2.309 147 N HA -0.174 4.566 4.740 -0.001 0.000 0.182 147 N C 1.457 176.962 175.510 -0.009 0.000 1.018 147 N CA 1.204 54.248 53.050 -0.009 0.000 0.876 147 N CB -0.202 38.276 38.487 -0.015 0.000 0.972 147 N HN 0.368 nan 8.380 nan 0.000 0.434 148 Y N -0.278 119.973 120.300 -0.083 0.000 2.230 148 Y HA 0.120 4.669 4.550 -0.000 0.000 0.294 148 Y C 1.726 177.603 175.900 -0.039 0.000 1.120 148 Y CA 0.620 58.666 58.100 -0.091 0.000 1.129 148 Y CB -0.550 37.846 38.460 -0.106 0.000 1.040 148 Y HN -0.059 nan 8.280 nan 0.000 0.519 149 L N 0.956 122.135 121.223 -0.073 0.000 2.013 149 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 149 L C 1.325 178.087 176.870 -0.179 0.000 1.073 149 L CA 1.999 56.765 54.840 -0.124 0.000 0.753 149 L CB -1.070 41.008 42.059 0.032 0.000 0.890 149 L HN 0.299 nan 8.230 nan 0.000 0.432 150 D N -0.653 119.675 120.400 -0.120 0.000 2.336 150 D HA 0.200 4.840 4.640 -0.001 0.000 0.228 150 D C 0.645 176.872 176.300 -0.120 0.000 1.120 150 D CA 0.228 54.168 54.000 -0.101 0.000 0.839 150 D CB 0.019 40.783 40.800 -0.060 0.000 0.932 150 D HN 0.227 nan 8.370 nan 0.000 0.509 151 A N 0.595 123.303 122.820 -0.187 0.000 2.351 151 A HA 0.156 4.476 4.320 -0.001 0.000 0.257 151 A C 0.304 177.799 177.584 -0.148 0.000 1.087 151 A CA -0.522 51.416 52.037 -0.164 0.000 0.798 151 A CB 0.552 19.426 19.000 -0.209 0.000 1.033 151 A HN -0.052 nan 8.150 nan 0.000 0.488 152 D N 0.974 121.317 120.400 -0.094 0.000 2.525 152 D HA -0.060 4.580 4.640 -0.001 0.000 0.235 152 D C 1.218 177.469 176.300 -0.083 0.000 1.137 152 D CA 0.604 54.561 54.000 -0.071 0.000 0.868 152 D CB 0.670 41.444 40.800 -0.044 0.000 1.180 152 D HN 0.815 nan 8.370 nan 0.000 0.465 153 E N 1.693 121.851 120.200 -0.070 0.000 2.114 153 E HA -0.289 4.060 4.350 -0.001 0.000 0.199 153 E C 1.683 178.264 176.600 -0.032 0.000 1.008 153 E CA 1.872 58.235 56.400 -0.061 0.000 0.810 153 E CB 0.123 29.800 29.700 -0.038 0.000 0.739 153 E HN 0.466 nan 8.360 nan 0.000 0.456 154 S N -0.024 115.665 115.700 -0.018 0.000 2.382 154 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 154 S C 1.865 176.475 174.600 0.017 0.000 1.027 154 S CA 1.279 59.480 58.200 0.002 0.000 0.991 154 S CB -0.185 63.016 63.200 0.002 0.000 0.823 154 S HN 0.225 nan 8.310 nan 0.000 0.469 155 K N 0.911 121.311 120.400 0.001 0.000 2.057 155 K HA 0.099 4.419 4.320 -0.001 0.000 0.206 155 K C 2.702 179.341 176.600 0.065 0.000 1.050 155 K CA 1.127 57.428 56.287 0.023 0.000 0.935 155 K CB -0.157 32.336 32.500 -0.010 0.000 0.715 155 K HN 0.339 nan 8.250 nan 0.000 0.439 156 R N 0.696 121.185 120.500 -0.019 0.000 2.081 156 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 156 R C 1.904 178.348 176.300 0.240 0.000 1.131 156 R CA 1.426 57.526 56.100 0.000 0.000 0.960 156 R CB -0.363 29.721 30.300 -0.360 0.000 0.856 156 R HN 0.182 nan 8.270 nan 0.000 0.436 157 N N 0.736 119.509 118.700 0.121 0.000 2.188 157 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 157 N C 1.600 177.180 175.510 0.116 0.000 1.018 157 N CA 1.410 54.528 53.050 0.114 0.000 0.858 157 N CB -0.297 38.225 38.487 0.059 0.000 0.989 157 N HN 0.215 nan 8.380 nan 0.000 0.426 158 A N -0.237 122.654 122.820 0.119 0.000 1.933 158 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 158 A C 2.137 179.806 177.584 0.142 0.000 1.175 158 A CA 1.059 53.159 52.037 0.105 0.000 0.628 158 A CB -0.864 18.193 19.000 0.095 0.000 0.814 158 A HN 0.416 nan 8.150 nan 0.000 0.444 159 Y N 0.983 121.341 120.300 0.097 0.000 2.163 159 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 159 Y C 2.647 178.586 175.900 0.065 0.000 1.136 159 Y CA 2.194 60.352 58.100 0.097 0.000 1.147 159 Y CB -0.796 37.771 38.460 0.179 0.000 0.987 159 Y HN 0.280 nan 8.280 nan 0.000 0.509 160 T N 0.571 115.152 114.554 0.045 0.000 2.759 160 T HA -0.270 4.080 4.350 -0.001 0.000 0.269 160 T C 1.799 176.429 174.700 -0.117 0.000 1.042 160 T CA 1.811 63.860 62.100 -0.084 0.000 1.140 160 T CB -0.265 68.650 68.868 0.079 0.000 0.864 160 T HN 0.484 nan 8.240 nan 0.000 0.455 161 Q N 0.315 120.086 119.800 -0.049 0.000 2.016 161 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 161 Q C 2.606 178.556 176.000 -0.082 0.000 0.978 161 Q CA 1.402 57.178 55.803 -0.045 0.000 0.833 161 Q CB -0.319 28.416 28.738 -0.006 0.000 0.895 161 Q HN 0.525 nan 8.270 nan 0.000 0.427 162 A N 0.466 123.229 122.820 -0.095 0.000 1.884 162 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 162 A C 2.228 179.717 177.584 -0.158 0.000 1.197 162 A CA 2.403 54.378 52.037 -0.104 0.000 0.637 162 A CB -1.426 17.527 19.000 -0.079 0.000 0.827 162 A HN 0.488 nan 8.150 nan 0.000 0.450 163 V N -2.656 117.083 119.914 -0.291 0.000 2.407 163 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 163 V C 2.203 178.198 176.094 -0.164 0.000 1.055 163 V CA 2.744 64.879 62.300 -0.276 0.000 1.049 163 V CB -1.952 29.605 31.823 -0.444 0.000 0.662 163 V HN 0.446 nan 8.190 nan 0.000 0.455 164 T N 1.211 115.679 114.554 -0.144 0.000 2.684 164 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 164 T C 2.199 176.860 174.700 -0.065 0.000 1.036 164 T CA 2.352 64.400 62.100 -0.088 0.000 1.148 164 T CB -0.687 68.141 68.868 -0.067 0.000 0.863 164 T HN 0.793 nan 8.240 nan 0.000 0.436 165 A N 1.485 124.268 122.820 -0.061 0.000 1.877 165 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 165 A C 2.681 180.239 177.584 -0.042 0.000 1.186 165 A CA 1.986 53.997 52.037 -0.043 0.000 0.620 165 A CB -1.255 17.723 19.000 -0.036 0.000 0.822 165 A HN 0.514 nan 8.150 nan 0.000 0.443 166 A N 0.012 122.799 122.820 -0.055 0.000 1.892 166 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 166 A C 1.905 179.465 177.584 -0.039 0.000 1.188 166 A CA 1.879 53.887 52.037 -0.048 0.000 0.631 166 A CB -0.710 18.253 19.000 -0.063 0.000 0.822 166 A HN 0.665 nan 8.150 nan 0.000 0.447 167 E N -0.867 119.303 120.200 -0.049 0.000 2.110 167 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 167 E C 2.110 178.694 176.600 -0.025 0.000 0.988 167 E CA 0.740 57.117 56.400 -0.037 0.000 0.804 167 E CB -0.378 29.295 29.700 -0.045 0.000 0.745 167 E HN 0.634 nan 8.360 nan 0.000 0.458 168 G N 1.292 110.076 108.800 -0.027 0.000 2.402 168 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 168 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 168 G C 1.597 176.489 174.900 -0.013 0.000 1.162 168 G CA 0.400 45.489 45.100 -0.019 0.000 0.777 168 G HN 0.118 nan 8.290 nan 0.000 0.539 169 I N -0.089 120.472 120.570 -0.014 0.000 2.315 169 I HA -0.064 4.105 4.170 -0.001 0.000 0.248 169 I C 2.408 178.524 176.117 -0.002 0.000 1.117 169 I CA 0.279 61.574 61.300 -0.008 0.000 1.404 169 I CB -0.041 37.953 38.000 -0.010 0.000 1.071 169 I HN 0.078 nan 8.210 nan 0.000 0.419 170 L N 0.177 121.398 121.223 -0.003 0.000 2.109 170 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 170 L C 1.326 178.201 176.870 0.009 0.000 1.086 170 L CA 1.095 55.939 54.840 0.007 0.000 0.760 170 L CB -1.188 40.873 42.059 0.003 0.000 0.910 170 L HN 0.248 nan 8.230 nan 0.000 0.437 171 N N 1.103 119.803 118.700 0.000 0.000 2.332 171 N HA -0.137 4.603 4.740 -0.001 0.000 0.274 171 N C 0.977 176.488 175.510 0.002 0.000 1.351 171 N CA 0.367 53.417 53.050 -0.000 0.000 0.875 171 N CB 0.578 39.062 38.487 -0.005 0.000 1.140 171 N HN 0.282 nan 8.380 nan 0.000 0.489 172 K N 3.052 123.453 120.400 0.002 0.000 2.148 172 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 172 K C 1.577 178.175 176.600 -0.003 0.000 1.050 172 K CA 1.165 57.452 56.287 0.001 0.000 0.942 172 K CB 0.188 32.686 32.500 -0.003 0.000 0.724 172 K HN 0.632 nan 8.250 nan 0.000 0.446 173 Q N -0.344 119.454 119.800 -0.004 0.000 2.137 173 Q HA -0.075 4.265 4.340 -0.001 0.000 0.198 173 Q C 1.772 177.770 176.000 -0.004 0.000 0.960 173 Q CA 1.747 57.547 55.803 -0.005 0.000 0.847 173 Q CB 0.341 29.076 28.738 -0.005 0.000 0.915 173 Q HN 0.441 nan 8.270 nan 0.000 0.448 174 T N -4.030 110.522 114.554 -0.004 0.000 2.975 174 T HA 0.219 4.569 4.350 -0.001 0.000 0.257 174 T C 0.827 175.525 174.700 -0.004 0.000 1.003 174 T CA 0.075 62.173 62.100 -0.004 0.000 0.932 174 T CB 0.438 69.302 68.868 -0.005 0.000 1.087 174 T HN 0.125 nan 8.240 nan 0.000 0.512 175 G N 0.966 109.765 108.800 -0.003 0.000 2.365 175 G HA2 0.486 4.445 3.960 -0.001 0.000 0.249 175 G HA3 0.486 4.445 3.960 -0.001 0.000 0.249 175 G C 0.555 175.454 174.900 -0.001 0.000 1.288 175 G CA -0.168 44.931 45.100 -0.002 0.000 0.887 175 G HN 0.527 nan 8.290 nan 0.000 0.524 176 G N 0.714 109.513 108.800 -0.002 0.000 2.611 176 G HA2 0.202 4.161 3.960 -0.001 0.000 0.273 176 G HA3 0.202 4.161 3.960 -0.001 0.000 0.273 176 G C 0.579 175.479 174.900 0.001 0.000 1.305 176 G CA -0.656 44.444 45.100 -0.001 0.000 1.010 176 G HN 0.678 nan 8.290 nan 0.000 0.509 177 N N -0.053 118.647 118.700 0.001 0.000 3.193 177 N HA 0.099 4.839 4.740 -0.001 0.000 0.312 177 N C 0.447 175.958 175.510 0.002 0.000 1.261 177 N CA -0.107 52.944 53.050 0.002 0.000 1.208 177 N CB -0.570 37.918 38.487 0.001 0.000 1.471 177 N HN 0.277 nan 8.380 nan 0.000 0.548 178 T N 0.424 114.979 114.554 0.002 0.000 2.946 178 T HA 0.037 4.386 4.350 -0.001 0.000 0.311 178 T C 0.662 175.363 174.700 0.002 0.000 1.063 178 T CA -0.110 61.990 62.100 0.001 0.000 1.139 178 T CB 0.378 69.246 68.868 0.000 0.000 0.994 178 T HN 0.561 nan 8.240 nan 0.000 0.547 179 S N 1.751 117.451 115.700 0.001 0.000 2.632 179 S HA 0.322 4.792 4.470 -0.001 0.000 0.267 179 S C 1.343 175.944 174.600 0.001 0.000 1.276 179 S CA -0.816 57.385 58.200 0.001 0.000 0.998 179 S CB 1.114 64.314 63.200 0.001 0.000 0.953 179 S HN 0.617 nan 8.310 nan 0.000 0.547 180 K N 1.564 121.965 120.400 0.002 0.000 2.032 180 K HA -0.053 4.266 4.320 -0.001 0.000 0.209 180 K C 2.134 178.733 176.600 -0.001 0.000 1.048 180 K CA 2.129 58.416 56.287 0.001 0.000 0.927 180 K CB -1.301 31.199 32.500 0.001 0.000 0.712 180 K HN 0.774 nan 8.250 nan 0.000 0.441 181 A N 1.002 123.822 122.820 -0.000 0.000 1.908 181 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 181 A C 1.858 179.441 177.584 -0.001 0.000 1.181 181 A CA 2.100 54.137 52.037 -0.001 0.000 0.627 181 A CB -0.758 18.242 19.000 0.000 0.000 0.818 181 A HN 0.495 nan 8.150 nan 0.000 0.445 182 D N -0.403 119.996 120.400 -0.001 0.000 2.149 182 D HA -0.064 4.576 4.640 -0.001 0.000 0.201 182 D C 2.113 178.411 176.300 -0.004 0.000 0.972 182 D CA 1.266 55.264 54.000 -0.003 0.000 0.835 182 D CB -0.336 40.462 40.800 -0.003 0.000 0.966 182 D HN 0.227 nan 8.370 nan 0.000 0.476 183 V N 1.797 121.709 119.914 -0.004 0.000 2.295 183 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 183 V C 1.946 178.036 176.094 -0.007 0.000 1.049 183 V CA 1.721 64.017 62.300 -0.006 0.000 1.024 183 V CB -0.374 31.447 31.823 -0.005 0.000 0.648 183 V HN 0.069 nan 8.190 nan 0.000 0.447 184 D N 0.061 120.457 120.400 -0.005 0.000 2.144 184 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 184 D C 2.071 178.369 176.300 -0.003 0.000 0.984 184 D CA 1.006 55.003 54.000 -0.005 0.000 0.834 184 D CB -0.373 40.425 40.800 -0.003 0.000 0.955 184 D HN 0.411 nan 8.370 nan 0.000 0.465 185 N N 0.843 119.541 118.700 -0.002 0.000 2.120 185 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 185 N C 1.806 177.314 175.510 -0.002 0.000 1.024 185 N CA 1.156 54.205 53.050 -0.001 0.000 0.852 185 N CB -0.243 38.244 38.487 -0.001 0.000 1.003 185 N HN 0.115 nan 8.380 nan 0.000 0.424 186 A N 1.321 124.138 122.820 -0.006 0.000 1.902 186 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 186 A C 2.236 179.815 177.584 -0.009 0.000 1.181 186 A CA 0.938 52.969 52.037 -0.011 0.000 0.623 186 A CB -0.709 18.282 19.000 -0.015 0.000 0.818 186 A HN 0.234 nan 8.150 nan 0.000 0.443 187 L N 0.742 121.960 121.223 -0.008 0.000 1.989 187 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 187 L C 1.885 178.758 176.870 0.006 0.000 1.071 187 L CA 2.375 57.212 54.840 -0.004 0.000 0.749 187 L CB -1.018 41.037 42.059 -0.008 0.000 0.890 187 L HN 0.378 nan 8.230 nan 0.000 0.431 188 N N 0.042 118.746 118.700 0.006 0.000 2.149 188 N HA -0.193 4.547 4.740 -0.001 0.000 0.188 188 N C 1.783 177.306 175.510 0.021 0.000 1.019 188 N CA 1.592 54.649 53.050 0.013 0.000 0.857 188 N CB -0.268 38.224 38.487 0.009 0.000 0.997 188 N HN 0.576 nan 8.380 nan 0.000 0.426 189 A N 1.013 123.842 122.820 0.015 0.000 1.883 189 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 189 A C 2.584 180.191 177.584 0.039 0.000 1.186 189 A CA 1.544 53.593 52.037 0.020 0.000 0.624 189 A CB -0.863 18.139 19.000 0.004 0.000 0.822 189 A HN 0.110 nan 8.150 nan 0.000 0.444 190 V N -0.331 119.600 119.914 0.028 0.000 2.261 190 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 190 V C 2.747 178.913 176.094 0.119 0.000 1.047 190 V CA 2.507 64.842 62.300 0.059 0.000 1.015 190 V CB -1.462 30.374 31.823 0.022 0.000 0.642 190 V HN 0.614 nan 8.190 nan 0.000 0.446 191 T N -0.069 114.529 114.554 0.073 0.000 2.635 191 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 191 T C 2.068 176.808 174.700 0.065 0.000 1.040 191 T CA 1.922 64.060 62.100 0.064 0.000 1.156 191 T CB -0.292 68.597 68.868 0.035 0.000 0.863 191 T HN 0.409 nan 8.240 nan 0.000 0.430 192 R N 0.732 121.266 120.500 0.057 0.000 2.092 192 R HA 0.115 4.455 4.340 -0.001 0.000 0.231 192 R C 2.802 179.145 176.300 0.071 0.000 1.119 192 R CA 1.086 57.216 56.100 0.051 0.000 0.970 192 R CB -0.392 29.931 30.300 0.038 0.000 0.864 192 R HN 0.366 nan 8.270 nan 0.000 0.440 193 A N 1.453 124.340 122.820 0.112 0.000 1.898 193 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 193 A C 2.054 179.744 177.584 0.177 0.000 1.181 193 A CA 1.289 53.424 52.037 0.163 0.000 0.620 193 A CB -0.293 18.839 19.000 0.221 0.000 0.819 193 A HN 0.192 nan 8.150 nan 0.000 0.442 194 K N -0.241 120.276 120.400 0.195 0.000 2.057 194 K HA -0.007 4.313 4.320 -0.001 0.000 0.206 194 K C 1.920 178.496 176.600 -0.039 0.000 1.050 194 K CA 1.091 57.378 56.287 0.000 0.000 0.935 194 K CB -0.274 32.268 32.500 0.071 0.000 0.715 194 K HN 0.340 nan 8.250 nan 0.000 0.439 195 A N 0.413 123.239 122.820 0.011 0.000 2.209 195 A HA 0.066 4.386 4.320 -0.001 0.000 0.212 195 A C 1.965 179.547 177.584 -0.003 0.000 1.158 195 A CA 1.272 53.308 52.037 -0.002 0.000 0.742 195 A CB -0.335 18.671 19.000 0.010 0.000 0.790 195 A HN 0.452 nan 8.150 nan 0.000 0.472 196 A N -0.723 122.101 122.820 0.007 0.000 2.030 196 A HA 0.373 4.692 4.320 -0.001 0.000 0.215 196 A C 0.653 178.230 177.584 -0.011 0.000 1.164 196 A CA -0.078 51.963 52.037 0.006 0.000 0.697 196 A CB -0.231 18.785 19.000 0.027 0.000 0.827 196 A HN 0.308 nan 8.150 nan 0.000 0.457 197 L N 2.127 123.333 121.223 -0.028 0.000 2.678 197 L HA -0.068 4.271 4.340 -0.001 0.000 0.285 197 L C 0.531 177.374 176.870 -0.045 0.000 1.233 197 L CA 0.689 55.499 54.840 -0.048 0.000 0.920 197 L CB -0.682 41.332 42.059 -0.075 0.000 1.176 197 L HN 0.666 nan 8.230 nan 0.000 0.495 198 N N 1.108 119.778 118.700 -0.050 0.000 2.351 198 N HA 0.068 4.808 4.740 -0.001 0.000 0.254 198 N C 1.186 176.668 175.510 -0.047 0.000 1.241 198 N CA 0.349 53.374 53.050 -0.041 0.000 0.883 198 N CB 0.113 38.580 38.487 -0.033 0.000 1.202 198 N HN 0.538 nan 8.380 nan 0.000 0.512 199 G N 0.889 109.654 108.800 -0.058 0.000 2.442 199 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 199 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 199 G C 1.501 176.378 174.900 -0.038 0.000 1.141 199 G CA 1.240 46.307 45.100 -0.056 0.000 0.763 199 G HN 0.506 nan 8.290 nan 0.000 0.554 200 A N 0.918 123.719 122.820 -0.032 0.000 1.883 200 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 200 A C 2.218 179.787 177.584 -0.024 0.000 1.186 200 A CA 2.159 54.181 52.037 -0.025 0.000 0.624 200 A CB -0.365 18.622 19.000 -0.022 0.000 0.822 200 A HN 0.385 nan 8.150 nan 0.000 0.444 201 E N 0.175 120.361 120.200 -0.025 0.000 2.107 201 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 201 E C 1.849 178.435 176.600 -0.023 0.000 0.982 201 E CA 1.046 57.433 56.400 -0.022 0.000 0.809 201 E CB -0.165 29.522 29.700 -0.020 0.000 0.756 201 E HN 0.535 nan 8.360 nan 0.000 0.459 202 N N 0.370 119.053 118.700 -0.028 0.000 2.223 202 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 202 N C 1.664 177.159 175.510 -0.026 0.000 1.016 202 N CA 0.621 53.654 53.050 -0.029 0.000 0.863 202 N CB -0.173 38.291 38.487 -0.037 0.000 0.983 202 N HN 0.130 nan 8.380 nan 0.000 0.429 203 L N 1.134 122.341 121.223 -0.027 0.000 2.072 203 L HA -0.001 4.339 4.340 -0.001 0.000 0.205 203 L C 2.315 179.172 176.870 -0.022 0.000 1.079 203 L CA 1.483 56.308 54.840 -0.025 0.000 0.752 203 L CB -0.453 41.591 42.059 -0.025 0.000 0.906 203 L HN -0.087 nan 8.230 nan 0.000 0.436 204 R N -0.068 120.420 120.500 -0.020 0.000 2.073 204 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 204 R C 2.119 178.410 176.300 -0.016 0.000 1.134 204 R CA 1.743 57.833 56.100 -0.017 0.000 0.952 204 R CB -0.404 29.886 30.300 -0.015 0.000 0.850 204 R HN 0.466 nan 8.270 nan 0.000 0.433 205 N N 0.133 118.823 118.700 -0.016 0.000 2.188 205 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 205 N C 1.545 177.046 175.510 -0.015 0.000 1.018 205 N CA 1.378 54.420 53.050 -0.014 0.000 0.858 205 N CB -0.289 38.189 38.487 -0.015 0.000 0.989 205 N HN 0.319 nan 8.380 nan 0.000 0.426 206 A N 1.887 124.697 122.820 -0.017 0.000 1.877 206 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 206 A C 2.152 179.726 177.584 -0.017 0.000 1.186 206 A CA 1.360 53.386 52.037 -0.018 0.000 0.620 206 A CB -0.353 18.635 19.000 -0.020 0.000 0.822 206 A HN 0.237 nan 8.150 nan 0.000 0.443 207 K N -0.957 119.432 120.400 -0.018 0.000 2.148 207 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 207 K C 2.061 178.653 176.600 -0.013 0.000 1.050 207 K CA 1.618 57.895 56.287 -0.018 0.000 0.942 207 K CB -0.339 32.149 32.500 -0.020 0.000 0.724 207 K HN 0.477 nan 8.250 nan 0.000 0.446 208 T N 0.838 115.385 114.554 -0.012 0.000 2.737 208 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 208 T C 2.186 176.881 174.700 -0.008 0.000 1.038 208 T CA 1.784 63.878 62.100 -0.009 0.000 1.144 208 T CB -0.209 68.653 68.868 -0.009 0.000 0.866 208 T HN 0.377 nan 8.240 nan 0.000 0.434 209 S N 1.855 117.549 115.700 -0.009 0.000 2.383 209 S HA 0.073 4.542 4.470 -0.001 0.000 0.227 209 S C 2.398 176.993 174.600 -0.009 0.000 1.026 209 S CA 0.906 59.101 58.200 -0.009 0.000 0.981 209 S CB -0.532 62.663 63.200 -0.009 0.000 0.818 209 S HN 0.461 nan 8.310 nan 0.000 0.472 210 A N 1.562 124.375 122.820 -0.010 0.000 1.898 210 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 210 A C 2.411 179.990 177.584 -0.009 0.000 1.181 210 A CA 1.930 53.961 52.037 -0.011 0.000 0.620 210 A CB -1.548 17.444 19.000 -0.013 0.000 0.819 210 A HN 0.558 nan 8.150 nan 0.000 0.442 211 T N 0.719 115.268 114.554 -0.008 0.000 2.777 211 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 211 T C 1.809 176.507 174.700 -0.004 0.000 1.040 211 T CA 1.456 63.554 62.100 -0.004 0.000 1.141 211 T CB -0.355 68.511 68.868 -0.002 0.000 0.868 211 T HN 0.483 nan 8.240 nan 0.000 0.444 212 N N 1.082 119.779 118.700 -0.005 0.000 2.244 212 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 212 N C 2.249 177.756 175.510 -0.006 0.000 1.016 212 N CA 1.673 54.721 53.050 -0.004 0.000 0.866 212 N CB -0.637 37.847 38.487 -0.004 0.000 0.980 212 N HN 0.612 nan 8.380 nan 0.000 0.430 213 T N -0.556 113.994 114.554 -0.007 0.000 2.812 213 T HA 0.060 4.409 4.350 -0.001 0.000 0.264 213 T C 2.154 176.847 174.700 -0.011 0.000 1.042 213 T CA 0.533 62.628 62.100 -0.008 0.000 1.140 213 T CB -0.446 68.417 68.868 -0.009 0.000 0.870 213 T HN 0.081 nan 8.240 nan 0.000 0.445 214 I N 1.959 122.523 120.570 -0.011 0.000 2.179 214 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 214 I C 2.787 178.897 176.117 -0.012 0.000 1.088 214 I CA 1.143 62.435 61.300 -0.013 0.000 1.357 214 I CB -0.506 37.488 38.000 -0.010 0.000 1.051 214 I HN 0.242 nan 8.210 nan 0.000 0.409 215 N N 0.989 119.684 118.700 -0.008 0.000 2.205 215 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 215 N C 1.650 177.156 175.510 -0.008 0.000 1.015 215 N CA 1.624 54.671 53.050 -0.006 0.000 0.862 215 N CB -0.256 38.229 38.487 -0.003 0.000 0.986 215 N HN 0.423 nan 8.380 nan 0.000 0.429 216 G N -0.507 108.288 108.800 -0.008 0.000 3.042 216 G HA2 0.137 4.097 3.960 -0.001 0.000 0.212 216 G HA3 0.137 4.097 3.960 -0.001 0.000 0.212 216 G C 0.230 175.124 174.900 -0.010 0.000 1.166 216 G CA -0.281 44.815 45.100 -0.007 0.000 0.767 216 G HN 0.029 nan 8.290 nan 0.000 0.546 217 L N 1.810 123.023 121.223 -0.016 0.000 2.416 217 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 217 L C -0.538 176.319 176.870 -0.023 0.000 1.161 217 L CA -1.835 52.991 54.840 -0.023 0.000 0.845 217 L CB 1.560 43.596 42.059 -0.039 0.000 1.119 217 L HN -0.047 nan 8.230 nan 0.000 0.464 218 P HA -0.062 nan 4.420 nan 0.000 0.224 218 P C 0.429 177.722 177.300 -0.012 0.000 1.157 218 P CA 0.735 63.831 63.100 -0.006 0.000 0.799 218 P CB 0.191 31.897 31.700 0.010 0.000 0.809 219 N N -0.356 118.315 118.700 -0.049 0.000 2.461 219 N HA 0.018 4.758 4.740 -0.001 0.000 0.188 219 N C 0.068 175.513 175.510 -0.108 0.000 1.134 219 N CA 0.207 53.197 53.050 -0.101 0.000 0.878 219 N CB -0.223 38.058 38.487 -0.344 0.000 0.972 219 N HN 0.126 nan 8.380 nan 0.000 0.456 220 L N 1.616 122.796 121.223 -0.071 0.000 2.334 220 L HA 0.333 4.673 4.340 -0.001 0.000 0.276 220 L C 0.680 177.533 176.870 -0.028 0.000 1.014 220 L CA -0.666 54.141 54.840 -0.054 0.000 0.815 220 L CB 1.716 43.744 42.059 -0.052 0.000 1.268 220 L HN 0.093 nan 8.230 nan 0.000 0.428 221 T N -1.022 113.520 114.554 -0.020 0.000 2.788 221 T HA 0.132 4.482 4.350 -0.001 0.000 0.287 221 T C 0.833 175.526 174.700 -0.011 0.000 1.007 221 T CA -0.219 61.874 62.100 -0.011 0.000 1.005 221 T CB 0.675 69.539 68.868 -0.007 0.000 1.012 221 T HN 0.649 nan 8.240 nan 0.000 0.530 222 Q N -0.237 119.558 119.800 -0.008 0.000 2.084 222 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 222 Q C 2.081 178.076 176.000 -0.008 0.000 0.978 222 Q CA 1.753 57.551 55.803 -0.008 0.000 0.844 222 Q CB -0.414 28.320 28.738 -0.006 0.000 0.898 222 Q HN 0.800 nan 8.270 nan 0.000 0.426 223 L N -0.770 120.448 121.223 -0.009 0.000 2.201 223 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 223 L C 1.938 178.803 176.870 -0.008 0.000 1.105 223 L CA 1.490 56.324 54.840 -0.010 0.000 0.775 223 L CB -0.899 41.154 42.059 -0.011 0.000 0.913 223 L HN 0.090 nan 8.230 nan 0.000 0.440 224 Q N 0.538 120.333 119.800 -0.009 0.000 2.119 224 Q HA -0.142 4.197 4.340 -0.001 0.000 0.201 224 Q C 2.179 178.175 176.000 -0.006 0.000 0.972 224 Q CA 1.572 57.370 55.803 -0.009 0.000 0.847 224 Q CB -0.141 28.587 28.738 -0.016 0.000 0.903 224 Q HN 0.633 nan 8.270 nan 0.000 0.433 225 K N 0.471 120.866 120.400 -0.008 0.000 2.097 225 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 225 K C 1.558 178.162 176.600 0.008 0.000 1.050 225 K CA 1.218 57.503 56.287 -0.004 0.000 0.938 225 K CB 0.069 32.566 32.500 -0.006 0.000 0.718 225 K HN 0.195 nan 8.250 nan 0.000 0.442 226 D N 0.879 121.283 120.400 0.006 0.000 2.084 226 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 226 D C 1.693 178.014 176.300 0.036 0.000 0.990 226 D CA 1.227 55.235 54.000 0.013 0.000 0.826 226 D CB -0.510 40.286 40.800 -0.007 0.000 0.971 226 D HN 0.142 nan 8.370 nan 0.000 0.453 227 N N 0.479 119.194 118.700 0.025 0.000 2.018 227 N HA -0.180 4.559 4.740 -0.001 0.000 0.196 227 N C 1.726 177.279 175.510 0.072 0.000 1.043 227 N CA 1.117 54.196 53.050 0.047 0.000 0.856 227 N CB -0.421 38.080 38.487 0.023 0.000 1.042 227 N HN -0.049 nan 8.380 nan 0.000 0.423 228 L N 0.954 122.199 121.223 0.037 0.000 2.042 228 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 228 L C 2.198 179.087 176.870 0.032 0.000 1.076 228 L CA 1.651 56.507 54.840 0.026 0.000 0.749 228 L CB -0.880 41.182 42.059 0.005 0.000 0.893 228 L HN 0.265 nan 8.230 nan 0.000 0.432 229 K N -1.752 118.672 120.400 0.041 0.000 2.097 229 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 229 K C 2.167 178.806 176.600 0.065 0.000 1.049 229 K CA 1.391 57.703 56.287 0.040 0.000 0.933 229 K CB -0.271 32.252 32.500 0.039 0.000 0.717 229 K HN 0.314 nan 8.250 nan 0.000 0.442 230 H N 1.288 120.353 119.070 -0.008 0.000 2.389 230 H HA -0.016 4.540 4.556 -0.001 0.000 0.299 230 H C 1.821 177.145 175.328 -0.007 0.000 1.081 230 H CA 1.531 57.575 56.048 -0.007 0.000 1.345 230 H CB 0.211 29.969 29.762 -0.006 0.000 1.393 230 H HN 0.188 nan 8.280 nan 0.000 0.520 231 Q N -0.458 119.342 119.800 -0.000 0.000 2.170 231 Q HA -0.095 4.244 4.340 -0.001 0.000 0.203 231 Q C 2.396 178.350 176.000 -0.076 0.000 0.976 231 Q CA 1.458 57.229 55.803 -0.054 0.000 0.858 231 Q CB 0.102 28.838 28.738 -0.002 0.000 0.907 231 Q HN 0.369 nan 8.270 nan 0.000 0.433 232 V N 1.363 121.246 119.914 -0.052 0.000 2.453 232 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 232 V C 2.346 178.398 176.094 -0.071 0.000 1.048 232 V CA 1.570 63.842 62.300 -0.047 0.000 1.049 232 V CB -0.443 31.365 31.823 -0.025 0.000 0.672 232 V HN 0.349 nan 8.190 nan 0.000 0.457 233 E N 0.515 120.655 120.200 -0.100 0.000 2.110 233 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 233 E C 2.093 178.602 176.600 -0.152 0.000 0.988 233 E CA 1.601 57.930 56.400 -0.118 0.000 0.804 233 E CB -0.052 29.568 29.700 -0.132 0.000 0.745 233 E HN 0.701 nan 8.360 nan 0.000 0.458 234 Q N -0.236 119.435 119.800 -0.216 0.000 2.424 234 Q HA 0.218 4.557 4.340 -0.001 0.000 0.204 234 Q C 0.563 176.504 176.000 -0.098 0.000 0.933 234 Q CA 0.181 55.881 55.803 -0.173 0.000 0.929 234 Q CB 0.428 29.029 28.738 -0.227 0.000 1.037 234 Q HN 0.136 nan 8.270 nan 0.000 0.511 235 A N 1.109 123.880 122.820 -0.081 0.000 2.531 235 A HA -0.074 4.246 4.320 -0.001 0.000 0.236 235 A C 0.681 178.239 177.584 -0.042 0.000 1.062 235 A CA 0.271 52.276 52.037 -0.052 0.000 0.760 235 A CB 0.380 19.354 19.000 -0.043 0.000 0.995 235 A HN 0.299 nan 8.150 nan 0.000 0.501 236 Q N 0.238 120.019 119.800 -0.032 0.000 2.378 236 Q HA 0.048 4.387 4.340 -0.001 0.000 0.216 236 Q C -0.003 175.984 176.000 -0.021 0.000 0.892 236 Q CA 0.424 56.212 55.803 -0.025 0.000 0.931 236 Q CB 0.237 28.963 28.738 -0.019 0.000 1.086 236 Q HN 0.940 nan 8.270 nan 0.000 0.528 237 N N -2.373 116.314 118.700 -0.021 0.000 2.732 237 N HA 0.084 4.824 4.740 -0.001 0.000 0.259 237 N C 0.520 176.017 175.510 -0.023 0.000 1.402 237 N CA -0.487 52.551 53.050 -0.021 0.000 0.829 237 N CB 0.848 39.326 38.487 -0.016 0.000 1.495 237 N HN -0.275 nan 8.380 nan 0.000 0.511 238 V N 0.358 120.258 119.914 -0.025 0.000 2.231 238 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 238 V C 2.523 178.605 176.094 -0.021 0.000 1.054 238 V CA 2.719 65.004 62.300 -0.024 0.000 1.015 238 V CB -0.936 30.870 31.823 -0.028 0.000 0.638 238 V HN 0.686 nan 8.190 nan 0.000 0.444 239 V N 0.012 119.914 119.914 -0.019 0.000 2.469 239 V HA -0.125 3.995 4.120 -0.001 0.000 0.251 239 V C 2.370 178.455 176.094 -0.014 0.000 1.064 239 V CA 2.317 64.608 62.300 -0.016 0.000 1.066 239 V CB -1.759 30.056 31.823 -0.013 0.000 0.667 239 V HN 0.448 nan 8.190 nan 0.000 0.461 240 G N 0.025 108.815 108.800 -0.016 0.000 2.418 240 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 240 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 240 G C 1.552 176.440 174.900 -0.019 0.000 1.158 240 G CA 1.270 46.360 45.100 -0.017 0.000 0.771 240 G HN 0.465 nan 8.290 nan 0.000 0.545 241 V N 1.421 121.323 119.914 -0.021 0.000 2.261 241 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 241 V C 2.485 178.569 176.094 -0.017 0.000 1.047 241 V CA 2.179 64.467 62.300 -0.021 0.000 1.015 241 V CB -0.782 31.028 31.823 -0.022 0.000 0.642 241 V HN 0.448 nan 8.190 nan 0.000 0.446 242 N N 0.211 118.902 118.700 -0.016 0.000 2.364 242 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 242 N C 1.830 177.333 175.510 -0.011 0.000 1.022 242 N CA 0.967 54.010 53.050 -0.013 0.000 0.883 242 N CB -0.291 38.188 38.487 -0.013 0.000 0.965 242 N HN 0.548 nan 8.380 nan 0.000 0.438 243 G N 0.585 109.378 108.800 -0.011 0.000 2.408 243 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 243 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 243 G C 1.561 176.456 174.900 -0.008 0.000 1.150 243 G CA 0.388 45.483 45.100 -0.008 0.000 0.776 243 G HN 0.109 nan 8.290 nan 0.000 0.542 244 V N 0.836 120.744 119.914 -0.011 0.000 2.358 244 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 244 V C 2.711 178.798 176.094 -0.011 0.000 1.047 244 V CA 1.934 64.228 62.300 -0.010 0.000 1.035 244 V CB -0.314 31.502 31.823 -0.012 0.000 0.658 244 V HN 0.293 nan 8.190 nan 0.000 0.452 245 K N 0.147 120.540 120.400 -0.012 0.000 2.032 245 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 245 K C 1.889 178.481 176.600 -0.013 0.000 1.048 245 K CA 2.097 58.376 56.287 -0.013 0.000 0.927 245 K CB -0.441 32.051 32.500 -0.012 0.000 0.712 245 K HN 0.457 nan 8.250 nan 0.000 0.441 246 D N 0.668 121.062 120.400 -0.010 0.000 2.117 246 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 246 D C 1.857 178.152 176.300 -0.009 0.000 0.987 246 D CA 1.069 55.065 54.000 -0.007 0.000 0.829 246 D CB -0.057 40.741 40.800 -0.004 0.000 0.961 246 D HN 0.297 nan 8.370 nan 0.000 0.460 247 K N 0.554 120.949 120.400 -0.009 0.000 2.147 247 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 247 K C 2.017 178.604 176.600 -0.022 0.000 1.049 247 K CA 1.432 57.714 56.287 -0.010 0.000 0.936 247 K CB -0.184 32.312 32.500 -0.007 0.000 0.722 247 K HN 0.109 nan 8.250 nan 0.000 0.446 248 G N 0.081 108.865 108.800 -0.026 0.000 2.421 248 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 248 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 248 G C 1.161 176.021 174.900 -0.066 0.000 1.143 248 G CA 0.580 45.654 45.100 -0.043 0.000 0.784 248 G HN 0.360 nan 8.290 nan 0.000 0.541 249 N N -0.726 117.946 118.700 -0.047 0.000 2.409 249 N HA 0.018 4.758 4.740 -0.001 0.000 0.179 249 N C 1.477 176.958 175.510 -0.048 0.000 1.032 249 N CA 0.173 53.195 53.050 -0.047 0.000 0.898 249 N CB 0.089 38.566 38.487 -0.016 0.000 0.971 249 N HN 0.106 nan 8.380 nan 0.000 0.441 250 L N 0.829 122.034 121.223 -0.030 0.000 2.554 250 L HA 0.189 4.529 4.340 -0.001 0.000 0.225 250 L C 0.265 177.135 176.870 -0.001 0.000 1.104 250 L CA 0.537 55.391 54.840 0.023 0.000 0.866 250 L CB -0.332 41.749 42.059 0.036 0.000 1.047 250 L HN 0.076 nan 8.230 nan 0.000 0.468 251 E N 0.462 120.598 120.200 -0.107 0.000 2.366 251 E HA 0.098 4.448 4.350 -0.001 0.000 0.266 251 E C -0.418 175.994 176.600 -0.313 0.000 1.015 251 E CA 0.411 56.738 56.400 -0.123 0.000 0.906 251 E CB 0.582 30.223 29.700 -0.098 0.000 0.979 251 E HN 0.234 nan 8.360 nan 0.000 0.443 252 H N 0.000 119.071 119.070 0.002 0.000 2.539 252 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 252 H CA 0.000 56.049 56.048 0.002 0.000 1.023 252 H CB 0.000 29.763 29.762 0.001 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496