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 3p3q_1_B DATA FIRST_RESID 29 DATA SEQUENCE LCDSLPTASR TAAAILNLAQ SEDVTAEALA QLIQTDPALT GRILRFANAP DATA SEQUENCE AQGTRRPVAS VIDAIDLVGL PAVRQFALSL SLIDAHREGR CEAFDYAAYW DATA SEQUENCE QKSLARAVAL QSITAQASTV APKEAFTLGL LADVGRLALA TAWPEEYSEC DATA SEQUENCE LRKADGEALI ALERERFATD HDELTRXLLT DWGFPQVFID ALQLSQQDEI DATA SEQUENCE RDEGRTGRFA RQLTLAQHIA DHRLAXXXXX AALSPLLRAE ARRCGLGDED DATA SEQUENCE LARLLAD 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.722 176.870 -0.247 0.000 1.165 29 L CA 0.000 54.618 54.840 -0.370 0.000 0.813 29 L CB 0.000 41.923 42.059 -0.226 0.000 0.961 30 C N -0.848 118.359 119.300 -0.155 0.000 2.754 30 C HA 0.371 4.834 4.460 0.004 0.000 0.276 30 C C 0.549 175.488 174.990 -0.086 0.000 1.264 30 C CA -0.756 58.202 59.018 -0.100 0.000 1.700 30 C CB -0.902 26.801 27.740 -0.062 0.000 1.885 30 C HN 0.228 nan 8.230 nan 0.000 0.607 31 D N 2.616 122.948 120.400 -0.113 0.000 2.382 31 D HA 0.230 4.872 4.640 0.004 0.000 0.245 31 D C 0.188 176.450 176.300 -0.063 0.000 1.120 31 D CA 0.804 54.755 54.000 -0.082 0.000 0.890 31 D CB 1.281 42.020 40.800 -0.102 0.000 1.201 31 D HN 0.314 nan 8.370 nan 0.000 0.433 32 S N 1.067 116.756 115.700 -0.019 0.000 2.564 32 S HA 0.183 4.655 4.470 0.004 0.000 0.278 32 S C 0.512 175.133 174.600 0.034 0.000 1.333 32 S CA -0.699 57.507 58.200 0.011 0.000 1.048 32 S CB 0.413 63.629 63.200 0.027 0.000 0.900 32 S HN 0.229 nan 8.310 nan 0.000 0.505 33 L N 4.961 126.219 121.223 0.059 0.000 2.540 33 L HA 0.145 4.487 4.340 0.004 0.000 0.276 33 L C -1.731 175.244 176.870 0.174 0.000 1.212 33 L CA -1.229 53.676 54.840 0.109 0.000 0.893 33 L CB -0.348 41.804 42.059 0.156 0.000 1.138 33 L HN 0.389 nan 8.230 nan 0.000 0.491 34 P HA 0.131 nan 4.420 nan 0.000 0.277 34 P C -0.619 176.901 177.300 0.365 0.000 1.240 34 P CA -0.434 62.877 63.100 0.352 0.000 0.798 34 P CB 0.989 32.930 31.700 0.402 0.000 0.979 35 T N 1.244 115.908 114.554 0.183 0.000 2.799 35 T HA 0.442 4.795 4.350 0.004 0.000 0.286 35 T C 0.229 174.776 174.700 -0.254 0.000 0.973 35 T CA -0.129 61.966 62.100 -0.009 0.000 1.035 35 T CB 0.473 69.303 68.868 -0.063 0.000 0.932 35 T HN 0.491 nan 8.240 nan 0.000 0.469 36 A N 2.938 125.290 122.820 -0.781 0.000 2.573 36 A HA 0.175 4.498 4.320 0.004 0.000 0.250 36 A C 1.811 179.083 177.584 -0.519 0.000 1.049 36 A CA 0.322 51.602 52.037 -1.261 0.000 0.767 36 A CB -0.177 17.911 19.000 -1.519 0.000 0.965 36 A HN 1.064 nan 8.150 nan 0.000 0.514 37 S N 2.930 118.433 115.700 -0.330 0.000 2.387 37 S HA -0.278 4.194 4.470 0.004 0.000 0.230 37 S C 1.897 176.407 174.600 -0.150 0.000 1.035 37 S CA 1.602 59.698 58.200 -0.173 0.000 1.014 37 S CB -0.360 62.793 63.200 -0.078 0.000 0.836 37 S HN 0.840 nan 8.310 nan 0.000 0.466 38 R N 0.720 121.126 120.500 -0.158 0.000 2.092 38 R HA -0.052 4.291 4.340 0.004 0.000 0.231 38 R C 2.174 178.405 176.300 -0.116 0.000 1.119 38 R CA 1.865 57.901 56.100 -0.107 0.000 0.970 38 R CB -0.809 29.446 30.300 -0.075 0.000 0.864 38 R HN 0.533 nan 8.270 nan 0.000 0.440 39 T N 0.292 114.745 114.554 -0.169 0.000 2.777 39 T HA -0.061 4.291 4.350 0.004 0.000 0.266 39 T C 1.784 176.416 174.700 -0.113 0.000 1.040 39 T CA 1.220 63.239 62.100 -0.136 0.000 1.141 39 T CB -0.234 68.533 68.868 -0.168 0.000 0.868 39 T HN 0.436 nan 8.240 nan 0.000 0.444 40 A N 1.457 124.197 122.820 -0.134 0.000 1.902 40 A HA 0.181 4.503 4.320 0.004 0.000 0.217 40 A C 2.629 180.163 177.584 -0.083 0.000 1.181 40 A CA 1.756 53.728 52.037 -0.108 0.000 0.623 40 A CB -1.046 17.878 19.000 -0.127 0.000 0.818 40 A HN 0.498 nan 8.150 nan 0.000 0.443 41 A N -0.185 122.587 122.820 -0.080 0.000 1.898 41 A HA 0.190 4.512 4.320 0.004 0.000 0.216 41 A C 2.482 180.036 177.584 -0.051 0.000 1.181 41 A CA 1.990 53.991 52.037 -0.059 0.000 0.620 41 A CB -0.929 18.041 19.000 -0.051 0.000 0.819 41 A HN 1.014 nan 8.150 nan 0.000 0.442 42 A N -0.228 122.560 122.820 -0.053 0.000 1.930 42 A HA -0.014 4.308 4.320 0.004 0.000 0.217 42 A C 2.116 179.674 177.584 -0.044 0.000 1.175 42 A CA 1.401 53.411 52.037 -0.044 0.000 0.627 42 A CB -0.526 18.448 19.000 -0.043 0.000 0.815 42 A HN 0.483 nan 8.150 nan 0.000 0.443 43 I N -0.350 120.189 120.570 -0.051 0.000 2.202 43 I HA -0.241 3.931 4.170 0.004 0.000 0.242 43 I C 2.350 178.440 176.117 -0.046 0.000 1.091 43 I CA 1.065 62.336 61.300 -0.049 0.000 1.368 43 I CB -0.304 37.665 38.000 -0.052 0.000 1.058 43 I HN 0.290 nan 8.210 nan 0.000 0.410 44 L N 0.384 121.578 121.223 -0.047 0.000 2.046 44 L HA -0.258 4.084 4.340 0.004 0.000 0.208 44 L C 2.479 179.326 176.870 -0.038 0.000 1.077 44 L CA 1.398 56.212 54.840 -0.043 0.000 0.747 44 L CB -0.942 41.090 42.059 -0.044 0.000 0.896 44 L HN 0.410 nan 8.230 nan 0.000 0.432 45 N N 0.927 119.605 118.700 -0.036 0.000 2.036 45 N HA -0.248 4.494 4.740 0.004 0.000 0.195 45 N C 2.047 177.539 175.510 -0.030 0.000 1.037 45 N CA 1.792 54.823 53.050 -0.031 0.000 0.855 45 N CB -0.083 38.386 38.487 -0.029 0.000 1.033 45 N HN 0.188 nan 8.380 nan 0.000 0.423 46 L N 1.412 122.615 121.223 -0.033 0.000 2.013 46 L HA -0.128 4.214 4.340 0.004 0.000 0.212 46 L C 2.434 179.284 176.870 -0.033 0.000 1.073 46 L CA 2.206 57.027 54.840 -0.032 0.000 0.753 46 L CB -0.900 41.138 42.059 -0.035 0.000 0.890 46 L HN 0.249 nan 8.230 nan 0.000 0.432 47 A N -1.412 121.386 122.820 -0.036 0.000 1.898 47 A HA -0.256 4.066 4.320 0.004 0.000 0.216 47 A C 2.321 179.886 177.584 -0.032 0.000 1.181 47 A CA 1.672 53.687 52.037 -0.037 0.000 0.620 47 A CB -0.682 18.294 19.000 -0.041 0.000 0.819 47 A HN 0.649 nan 8.150 nan 0.000 0.442 48 Q N -0.390 119.392 119.800 -0.030 0.000 2.291 48 Q HA -0.088 4.255 4.340 0.004 0.000 0.205 48 Q C 1.909 177.895 176.000 -0.023 0.000 0.970 48 Q CA 1.360 57.147 55.803 -0.026 0.000 0.876 48 Q CB -0.023 28.701 28.738 -0.025 0.000 0.935 48 Q HN 0.638 nan 8.270 nan 0.000 0.455 49 S N 0.199 115.885 115.700 -0.024 0.000 2.406 49 S HA -0.042 4.430 4.470 0.004 0.000 0.224 49 S C 0.273 174.860 174.600 -0.022 0.000 1.030 49 S CA 0.897 59.084 58.200 -0.022 0.000 0.958 49 S CB 0.148 63.335 63.200 -0.022 0.000 0.811 49 S HN 0.558 nan 8.310 nan 0.000 0.489 50 E N -0.455 119.731 120.200 -0.024 0.000 2.425 50 E HA 0.369 4.721 4.350 0.004 0.000 0.272 50 E C -2.016 174.567 176.600 -0.028 0.000 1.061 50 E CA -0.926 55.460 56.400 -0.024 0.000 0.877 50 E CB 0.433 30.118 29.700 -0.024 0.000 1.590 50 E HN -0.215 nan 8.360 nan 0.000 0.462 51 D N 1.190 121.573 120.400 -0.028 0.000 2.316 51 D HA 0.219 4.861 4.640 0.004 0.000 0.245 51 D C -0.183 176.096 176.300 -0.034 0.000 1.171 51 D CA -0.348 53.633 54.000 -0.032 0.000 0.856 51 D CB 1.418 42.200 40.800 -0.030 0.000 1.090 51 D HN 0.333 nan 8.370 nan 0.000 0.476 52 V N 3.791 123.682 119.914 -0.039 0.000 2.681 52 V HA 0.001 4.124 4.120 0.004 0.000 0.306 52 V C 1.183 177.253 176.094 -0.041 0.000 1.077 52 V CA 0.346 62.621 62.300 -0.041 0.000 1.224 52 V CB 0.169 31.962 31.823 -0.049 0.000 0.879 52 V HN 0.671 nan 8.190 nan 0.000 0.494 53 T N 1.829 116.360 114.554 -0.038 0.000 2.945 53 T HA 0.679 5.031 4.350 0.004 0.000 0.286 53 T C 1.116 175.793 174.700 -0.039 0.000 1.025 53 T CA -0.202 61.876 62.100 -0.036 0.000 1.039 53 T CB 1.925 70.774 68.868 -0.032 0.000 1.068 53 T HN 0.786 nan 8.240 nan 0.000 0.497 54 A N 1.179 123.977 122.820 -0.037 0.000 1.873 54 A HA -0.122 4.200 4.320 0.004 0.000 0.218 54 A C 2.280 179.842 177.584 -0.038 0.000 1.193 54 A CA 1.512 53.527 52.037 -0.036 0.000 0.629 54 A CB -0.908 18.074 19.000 -0.030 0.000 0.826 54 A HN 0.898 nan 8.150 nan 0.000 0.447 55 E N -0.455 119.722 120.200 -0.037 0.000 2.072 55 E HA -0.079 4.273 4.350 0.004 0.000 0.191 55 E C 2.394 178.965 176.600 -0.048 0.000 0.985 55 E CA 1.153 57.526 56.400 -0.044 0.000 0.801 55 E CB -0.511 29.165 29.700 -0.040 0.000 0.750 55 E HN 0.575 nan 8.360 nan 0.000 0.452 56 A N 1.209 124.004 122.820 -0.042 0.000 1.898 56 A HA -0.145 4.177 4.320 0.004 0.000 0.216 56 A C 2.242 179.800 177.584 -0.043 0.000 1.181 56 A CA 1.169 53.181 52.037 -0.041 0.000 0.620 56 A CB -0.563 18.416 19.000 -0.036 0.000 0.819 56 A HN 0.238 nan 8.150 nan 0.000 0.442 57 L N -0.300 120.897 121.223 -0.042 0.000 2.056 57 L HA 0.007 4.349 4.340 0.004 0.000 0.207 57 L C 2.634 179.480 176.870 -0.040 0.000 1.078 57 L CA 2.066 56.881 54.840 -0.042 0.000 0.749 57 L CB -0.716 41.316 42.059 -0.045 0.000 0.901 57 L HN 0.330 nan 8.230 nan 0.000 0.433 58 A N -0.971 121.822 122.820 -0.044 0.000 1.908 58 A HA -0.292 4.030 4.320 0.004 0.000 0.218 58 A C 2.280 179.825 177.584 -0.066 0.000 1.181 58 A CA 1.845 53.855 52.037 -0.046 0.000 0.627 58 A CB -0.739 18.230 19.000 -0.052 0.000 0.818 58 A HN 0.562 nan 8.150 nan 0.000 0.445 59 Q N -0.240 119.513 119.800 -0.079 0.000 2.096 59 Q HA -0.083 4.259 4.340 0.004 0.000 0.204 59 Q C 1.922 177.888 176.000 -0.057 0.000 0.982 59 Q CA 1.658 57.403 55.803 -0.095 0.000 0.850 59 Q CB -0.392 28.298 28.738 -0.081 0.000 0.901 59 Q HN 0.698 nan 8.270 nan 0.000 0.422 60 L N -0.682 120.516 121.223 -0.042 0.000 2.072 60 L HA -0.119 4.223 4.340 0.004 0.000 0.205 60 L C 2.239 179.097 176.870 -0.020 0.000 1.079 60 L CA 0.872 55.694 54.840 -0.031 0.000 0.752 60 L CB -0.422 41.615 42.059 -0.036 0.000 0.906 60 L HN 0.282 nan 8.230 nan 0.000 0.436 61 I N 0.267 120.827 120.570 -0.017 0.000 2.179 61 I HA -0.313 3.860 4.170 0.004 0.000 0.242 61 I C 2.520 178.661 176.117 0.040 0.000 1.088 61 I CA 1.376 62.676 61.300 0.001 0.000 1.357 61 I CB -0.349 37.653 38.000 0.003 0.000 1.051 61 I HN 0.445 nan 8.210 nan 0.000 0.409 62 Q N -0.026 119.806 119.800 0.052 0.000 2.557 62 Q HA -0.100 4.242 4.340 0.004 0.000 0.217 62 Q C 1.376 177.535 176.000 0.265 0.000 0.978 62 Q CA 0.981 56.879 55.803 0.159 0.000 0.950 62 Q CB -0.390 28.384 28.738 0.059 0.000 0.991 62 Q HN 0.269 nan 8.270 nan 0.000 0.533 63 T N 0.317 114.954 114.554 0.137 0.000 3.081 63 T HA -0.022 4.330 4.350 0.004 0.000 0.255 63 T C -0.642 174.097 174.700 0.065 0.000 1.113 63 T CA 0.767 62.937 62.100 0.117 0.000 1.082 63 T CB 0.049 68.941 68.868 0.040 0.000 0.939 63 T HN 0.470 nan 8.240 nan 0.000 0.506 64 D N -0.137 120.298 120.400 0.059 0.000 2.620 64 D HA 0.335 4.977 4.640 0.004 0.000 0.252 64 D C -2.043 174.340 176.300 0.138 0.000 1.207 64 D CA -2.214 51.804 54.000 0.031 0.000 0.884 64 D CB 2.038 42.795 40.800 -0.071 0.000 1.262 64 D HN -0.222 nan 8.370 nan 0.000 0.552 65 P HA -0.174 nan 4.420 nan 0.000 0.215 65 P C 0.990 178.433 177.300 0.238 0.000 1.157 65 P CA 1.555 64.828 63.100 0.287 0.000 0.874 65 P CB 0.193 32.155 31.700 0.436 0.000 0.790 66 A N -0.771 122.203 122.820 0.257 0.000 1.877 66 A HA -0.168 4.154 4.320 0.004 0.000 0.216 66 A C 2.315 179.902 177.584 0.005 0.000 1.186 66 A CA 1.386 53.514 52.037 0.152 0.000 0.620 66 A CB -1.651 17.473 19.000 0.206 0.000 0.822 66 A HN 0.117 nan 8.150 nan 0.000 0.443 67 L N -0.616 120.617 121.223 0.017 0.000 2.046 67 L HA -0.166 4.177 4.340 0.004 0.000 0.208 67 L C 2.758 179.606 176.870 -0.038 0.000 1.077 67 L CA 1.931 56.756 54.840 -0.024 0.000 0.747 67 L CB -0.477 41.575 42.059 -0.012 0.000 0.896 67 L HN 0.420 nan 8.230 nan 0.000 0.432 68 T N -0.924 113.637 114.554 0.010 0.000 2.737 68 T HA -0.126 4.226 4.350 0.004 0.000 0.265 68 T C 1.668 176.341 174.700 -0.046 0.000 1.038 68 T CA 1.246 63.371 62.100 0.041 0.000 1.144 68 T CB -0.575 68.376 68.868 0.137 0.000 0.866 68 T HN 0.565 nan 8.240 nan 0.000 0.434 69 G N 1.457 110.143 108.800 -0.189 0.000 2.418 69 G HA2 -0.222 3.740 3.960 0.004 0.000 0.217 69 G HA3 -0.222 3.740 3.960 0.004 0.000 0.217 69 G C 1.718 176.041 174.900 -0.961 0.000 1.158 69 G CA 0.399 45.037 45.100 -0.770 0.000 0.771 69 G HN 0.420 nan 8.290 nan 0.000 0.545 70 R N -0.332 119.804 120.500 -0.606 0.000 2.115 70 R HA 0.048 4.390 4.340 0.004 0.000 0.230 70 R C 2.437 178.588 176.300 -0.249 0.000 1.111 70 R CA 0.691 56.527 56.100 -0.441 0.000 0.976 70 R CB -0.222 29.917 30.300 -0.268 0.000 0.870 70 R HN 0.283 nan 8.270 nan 0.000 0.445 71 I N 1.002 121.486 120.570 -0.144 0.000 2.202 71 I HA -0.217 3.956 4.170 0.004 0.000 0.242 71 I C 2.263 178.417 176.117 0.061 0.000 1.091 71 I CA 1.448 62.747 61.300 -0.002 0.000 1.368 71 I CB -0.933 37.089 38.000 0.037 0.000 1.058 71 I HN 0.177 nan 8.210 nan 0.000 0.410 72 L N -0.005 121.229 121.223 0.018 0.000 2.093 72 L HA -0.175 4.167 4.340 0.004 0.000 0.208 72 L C 2.772 179.695 176.870 0.088 0.000 1.085 72 L CA 1.075 55.971 54.840 0.092 0.000 0.755 72 L CB -0.685 41.489 42.059 0.191 0.000 0.904 72 L HN 0.216 nan 8.230 nan 0.000 0.435 73 R N 0.138 120.606 120.500 -0.053 0.000 2.096 73 R HA -0.254 4.088 4.340 0.004 0.000 0.240 73 R C 2.402 178.732 176.300 0.050 0.000 1.139 73 R CA 2.064 58.152 56.100 -0.020 0.000 0.952 73 R CB -0.423 29.692 30.300 -0.309 0.000 0.854 73 R HN 0.232 nan 8.270 nan 0.000 0.436 74 F N 0.768 120.659 119.950 -0.098 0.000 2.075 74 F HA -0.109 4.419 4.527 0.003 0.000 0.297 74 F C 2.184 177.987 175.800 0.006 0.000 1.113 74 F CA 1.715 59.673 58.000 -0.069 0.000 1.218 74 F CB -0.490 38.432 39.000 -0.130 0.000 0.984 74 F HN 0.126 nan 8.300 nan 0.000 0.472 75 A N 0.043 122.999 122.820 0.227 0.000 1.978 75 A HA -0.200 4.122 4.320 0.004 0.000 0.220 75 A C 1.790 179.374 177.584 0.001 0.000 1.170 75 A CA 1.924 54.043 52.037 0.136 0.000 0.636 75 A CB -0.732 18.370 19.000 0.171 0.000 0.810 75 A HN 0.539 nan 8.150 nan 0.000 0.448 76 N N -0.229 118.480 118.700 0.014 0.000 2.299 76 N HA 0.220 4.962 4.740 0.004 0.000 0.187 76 N C 0.572 176.072 175.510 -0.017 0.000 1.099 76 N CA 0.681 53.741 53.050 0.017 0.000 0.867 76 N CB -0.164 38.371 38.487 0.081 0.000 0.974 76 N HN 0.439 nan 8.380 nan 0.000 0.477 77 A N 1.906 124.675 122.820 -0.085 0.000 2.561 77 A HA 0.107 4.429 4.320 0.004 0.000 0.234 77 A C -1.023 176.508 177.584 -0.087 0.000 1.055 77 A CA -0.577 51.401 52.037 -0.099 0.000 0.756 77 A CB 0.138 19.012 19.000 -0.210 0.000 0.986 77 A HN 0.008 nan 8.150 nan 0.000 0.505 78 P HA -0.229 nan 4.420 nan 0.000 0.216 78 P C 1.525 178.788 177.300 -0.061 0.000 1.154 78 P CA 2.452 65.527 63.100 -0.041 0.000 0.865 78 P CB 0.114 31.799 31.700 -0.024 0.000 0.789 79 A N -0.954 121.814 122.820 -0.086 0.000 2.121 79 A HA -0.200 4.122 4.320 0.004 0.000 0.218 79 A C 2.288 179.804 177.584 -0.113 0.000 1.154 79 A CA 1.427 53.411 52.037 -0.089 0.000 0.679 79 A CB -0.988 17.956 19.000 -0.093 0.000 0.795 79 A HN 0.130 nan 8.150 nan 0.000 0.458 80 Q N -0.736 118.971 119.800 -0.156 0.000 2.137 80 Q HA 0.186 4.528 4.340 0.004 0.000 0.198 80 Q C 1.245 177.202 176.000 -0.072 0.000 0.960 80 Q CA 1.426 57.140 55.803 -0.148 0.000 0.847 80 Q CB -0.349 28.267 28.738 -0.202 0.000 0.915 80 Q HN 0.992 nan 8.270 nan 0.000 0.448 81 G N 0.622 109.387 108.800 -0.059 0.000 2.176 81 G HA2 -0.266 3.696 3.960 0.004 0.000 0.252 81 G HA3 -0.266 3.696 3.960 0.004 0.000 0.252 81 G C 0.020 174.906 174.900 -0.024 0.000 1.024 81 G CA 0.511 45.591 45.100 -0.034 0.000 0.755 81 G HN 0.615 nan 8.290 nan 0.000 0.507 82 T N -1.744 112.795 114.554 -0.026 0.000 2.845 82 T HA 0.665 5.017 4.350 0.004 0.000 0.288 82 T C 1.714 176.406 174.700 -0.013 0.000 0.980 82 T CA -0.004 62.087 62.100 -0.015 0.000 1.071 82 T CB 1.770 70.631 68.868 -0.011 0.000 0.941 82 T HN 0.507 nan 8.240 nan 0.000 0.487 83 R N 2.664 123.157 120.500 -0.011 0.000 2.127 83 R HA 0.039 4.381 4.340 0.004 0.000 0.219 83 R C 1.137 177.429 176.300 -0.013 0.000 1.133 83 R CA 0.089 56.182 56.100 -0.012 0.000 0.890 83 R CB -0.621 29.672 30.300 -0.011 0.000 0.804 83 R HN 0.502 nan 8.270 nan 0.000 0.443 84 R N 2.971 123.463 120.500 -0.014 0.000 2.502 84 R HA 0.094 4.436 4.340 0.004 0.000 0.292 84 R C -2.108 174.182 176.300 -0.017 0.000 0.998 84 R CA -1.151 54.938 56.100 -0.018 0.000 1.056 84 R CB 0.120 30.410 30.300 -0.017 0.000 0.939 84 R HN 0.176 nan 8.270 nan 0.000 0.411 85 P HA 0.016 nan 4.420 nan 0.000 0.272 85 P C -0.737 176.542 177.300 -0.036 0.000 1.223 85 P CA -0.385 62.700 63.100 -0.026 0.000 0.784 85 P CB 0.790 32.468 31.700 -0.037 0.000 0.923 86 V N -1.453 118.439 119.914 -0.037 0.000 2.732 86 V HA 0.881 5.004 4.120 0.004 0.000 0.310 86 V C 0.214 176.237 176.094 -0.119 0.000 1.053 86 V CA -0.654 61.623 62.300 -0.038 0.000 0.957 86 V CB 1.379 33.203 31.823 0.001 0.000 1.018 86 V HN 0.586 nan 8.190 nan 0.000 0.452 87 A N 2.223 124.980 122.820 -0.106 0.000 2.569 87 A HA 0.736 5.058 4.320 0.004 0.000 0.284 87 A C 0.363 177.935 177.584 -0.020 0.000 0.948 87 A CA 0.390 52.282 52.037 -0.242 0.000 1.007 87 A CB -0.318 18.530 19.000 -0.253 0.000 1.232 87 A HN 1.762 nan 8.150 nan 0.000 0.530 88 S N -1.885 113.832 115.700 0.028 0.000 2.579 88 S HA 0.516 4.988 4.470 0.004 0.000 0.272 88 S C 0.553 175.188 174.600 0.060 0.000 1.141 88 S CA -0.017 58.227 58.200 0.072 0.000 0.843 88 S CB 1.283 64.512 63.200 0.048 0.000 1.122 88 S HN 0.317 nan 8.310 nan 0.000 0.468 89 V N 1.345 121.295 119.914 0.060 0.000 2.427 89 V HA -0.090 4.032 4.120 0.004 0.000 0.248 89 V C 2.246 178.351 176.094 0.018 0.000 1.051 89 V CA 1.870 64.196 62.300 0.043 0.000 1.048 89 V CB -0.871 30.971 31.823 0.032 0.000 0.666 89 V HN 0.857 nan 8.190 nan 0.000 0.456 90 I N 0.701 121.269 120.570 -0.002 0.000 2.226 90 I HA -0.201 3.971 4.170 0.004 0.000 0.245 90 I C 2.075 178.194 176.117 0.003 0.000 1.100 90 I CA 1.678 62.972 61.300 -0.011 0.000 1.374 90 I CB -0.597 37.387 38.000 -0.028 0.000 1.057 90 I HN 0.309 nan 8.210 nan 0.000 0.413 91 D N 0.778 121.185 120.400 0.011 0.000 2.144 91 D HA -0.124 4.518 4.640 0.004 0.000 0.199 91 D C 2.236 178.554 176.300 0.030 0.000 0.984 91 D CA 1.448 55.458 54.000 0.017 0.000 0.834 91 D CB -0.284 40.526 40.800 0.015 0.000 0.955 91 D HN 0.473 nan 8.370 nan 0.000 0.465 92 A N 1.067 123.913 122.820 0.044 0.000 1.908 92 A HA -0.156 4.166 4.320 0.004 0.000 0.218 92 A C 2.379 180.006 177.584 0.071 0.000 1.181 92 A CA 0.911 52.992 52.037 0.073 0.000 0.627 92 A CB -0.747 18.308 19.000 0.093 0.000 0.818 92 A HN 0.179 nan 8.150 nan 0.000 0.445 93 I N -0.128 120.466 120.570 0.041 0.000 2.226 93 I HA -0.249 3.923 4.170 0.004 0.000 0.245 93 I C 1.825 177.952 176.117 0.017 0.000 1.100 93 I CA 1.499 62.811 61.300 0.019 0.000 1.374 93 I CB -0.443 37.554 38.000 -0.004 0.000 1.057 93 I HN 0.262 nan 8.210 nan 0.000 0.413 94 D N 0.671 121.080 120.400 0.016 0.000 2.117 94 D HA -0.168 4.474 4.640 0.004 0.000 0.197 94 D C 2.166 178.480 176.300 0.023 0.000 0.987 94 D CA 1.104 55.111 54.000 0.012 0.000 0.829 94 D CB -0.200 40.605 40.800 0.008 0.000 0.961 94 D HN 0.304 nan 8.370 nan 0.000 0.460 95 L N 0.096 121.341 121.223 0.037 0.000 2.072 95 L HA -0.098 4.244 4.340 0.004 0.000 0.205 95 L C 2.004 178.915 176.870 0.068 0.000 1.079 95 L CA 0.936 55.804 54.840 0.047 0.000 0.752 95 L CB 0.134 42.225 42.059 0.053 0.000 0.906 95 L HN -0.107 nan 8.230 nan 0.000 0.436 96 V N -0.590 119.382 119.914 0.097 0.000 3.125 96 V HA 0.345 4.468 4.120 0.004 0.000 0.249 96 V C 0.642 176.783 176.094 0.078 0.000 1.113 96 V CA 0.688 63.080 62.300 0.154 0.000 1.106 96 V CB 0.130 32.118 31.823 0.275 0.000 0.768 96 V HN 0.649 nan 8.190 nan 0.000 0.468 97 G N -0.214 108.603 108.800 0.028 0.000 2.770 97 G HA2 -0.086 3.876 3.960 0.004 0.000 0.686 97 G HA3 -0.086 3.876 3.960 0.004 0.000 0.686 97 G C -0.225 174.639 174.900 -0.060 0.000 1.180 97 G CA -0.143 44.947 45.100 -0.016 0.000 0.767 97 G HN 0.102 nan 8.290 nan 0.000 0.646 98 L N 2.803 123.989 121.223 -0.062 0.000 2.046 98 L HA 0.129 4.472 4.340 0.004 0.000 0.208 98 L C 0.371 177.161 176.870 -0.132 0.000 1.077 98 L CA 2.931 57.721 54.840 -0.083 0.000 0.747 98 L CB -1.037 40.984 42.059 -0.063 0.000 0.896 98 L HN 0.475 nan 8.230 nan 0.000 0.432 99 P HA -0.173 nan 4.420 nan 0.000 0.214 99 P C 1.646 178.773 177.300 -0.288 0.000 1.163 99 P CA 2.201 65.201 63.100 -0.166 0.000 0.883 99 P CB -0.233 31.393 31.700 -0.123 0.000 0.788 100 A N -0.623 121.986 122.820 -0.351 0.000 1.883 100 A HA -0.183 4.140 4.320 0.004 0.000 0.217 100 A C 2.362 179.318 177.584 -1.047 0.000 1.186 100 A CA 2.167 53.771 52.037 -0.722 0.000 0.624 100 A CB -1.771 16.892 19.000 -0.562 0.000 0.822 100 A HN 0.046 nan 8.150 nan 0.000 0.444 101 V N 0.072 119.662 119.914 -0.540 0.000 2.427 101 V HA -0.232 3.891 4.120 0.004 0.000 0.248 101 V C 2.624 178.569 176.094 -0.248 0.000 1.051 101 V CA 2.124 64.231 62.300 -0.322 0.000 1.048 101 V CB -0.868 30.894 31.823 -0.102 0.000 0.666 101 V HN 0.643 nan 8.190 nan 0.000 0.456 102 R N 0.011 120.373 120.500 -0.231 0.000 2.083 102 R HA -0.255 4.087 4.340 0.004 0.000 0.237 102 R C 2.439 178.630 176.300 -0.183 0.000 1.137 102 R CA 2.277 58.278 56.100 -0.165 0.000 0.951 102 R CB -0.279 29.936 30.300 -0.142 0.000 0.851 102 R HN 0.649 nan 8.270 nan 0.000 0.434 103 Q N -0.524 119.098 119.800 -0.297 0.000 2.050 103 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 103 Q C 1.835 177.754 176.000 -0.136 0.000 0.980 103 Q CA 1.825 57.474 55.803 -0.257 0.000 0.840 103 Q CB -0.128 28.400 28.738 -0.351 0.000 0.898 103 Q HN 0.265 nan 8.270 nan 0.000 0.424 104 F N 0.531 120.393 119.950 -0.148 0.000 2.069 104 F HA -0.128 4.401 4.527 0.003 0.000 0.298 104 F C 2.531 178.262 175.800 -0.116 0.000 1.113 104 F CA 0.963 58.869 58.000 -0.156 0.000 1.214 104 F CB -1.491 37.376 39.000 -0.222 0.000 0.978 104 F HN 0.201 nan 8.300 nan 0.000 0.474 105 A N 0.036 122.899 122.820 0.071 0.000 1.908 105 A HA -0.172 4.151 4.320 0.004 0.000 0.218 105 A C 2.214 179.789 177.584 -0.016 0.000 1.181 105 A CA 1.647 53.690 52.037 0.010 0.000 0.627 105 A CB -1.112 17.877 19.000 -0.019 0.000 0.818 105 A HN 0.281 nan 8.150 nan 0.000 0.445 106 L N -0.365 120.840 121.223 -0.029 0.000 2.056 106 L HA -0.086 4.256 4.340 0.004 0.000 0.207 106 L C 2.861 179.715 176.870 -0.027 0.000 1.078 106 L CA 2.166 56.984 54.840 -0.037 0.000 0.749 106 L CB -0.989 41.041 42.059 -0.048 0.000 0.901 106 L HN 0.475 nan 8.230 nan 0.000 0.433 107 S N -0.781 114.914 115.700 -0.008 0.000 2.351 107 S HA -0.193 4.279 4.470 0.004 0.000 0.220 107 S C 2.041 176.631 174.600 -0.016 0.000 1.035 107 S CA 1.397 59.596 58.200 -0.002 0.000 1.031 107 S CB -0.287 62.932 63.200 0.032 0.000 0.928 107 S HN 0.234 nan 8.310 nan 0.000 0.433 108 L N 1.939 123.156 121.223 -0.011 0.000 2.079 108 L HA 0.020 4.362 4.340 0.004 0.000 0.210 108 L C 2.698 179.533 176.870 -0.058 0.000 1.081 108 L CA 1.718 56.539 54.840 -0.032 0.000 0.752 108 L CB -1.336 40.706 42.059 -0.027 0.000 0.896 108 L HN 0.288 nan 8.230 nan 0.000 0.433 109 S N -0.842 114.824 115.700 -0.057 0.000 2.469 109 S HA -0.114 4.358 4.470 0.004 0.000 0.238 109 S C 1.728 176.274 174.600 -0.089 0.000 0.998 109 S CA 0.981 59.134 58.200 -0.078 0.000 0.957 109 S CB -0.175 62.985 63.200 -0.067 0.000 0.764 109 S HN 0.357 nan 8.310 nan 0.000 0.514 110 L N 1.307 122.485 121.223 -0.074 0.000 2.349 110 L HA 0.394 4.736 4.340 0.004 0.000 0.200 110 L C 1.685 178.501 176.870 -0.091 0.000 1.064 110 L CA 0.893 55.687 54.840 -0.076 0.000 0.821 110 L CB -0.286 41.742 42.059 -0.051 0.000 1.027 110 L HN 0.366 nan 8.230 nan 0.000 0.476 111 I N -3.772 116.755 120.570 -0.072 0.000 3.226 111 I HA 0.153 4.326 4.170 0.004 0.000 0.277 111 I C 0.463 176.533 176.117 -0.079 0.000 1.243 111 I CA 0.880 62.145 61.300 -0.060 0.000 1.459 111 I CB -0.121 37.864 38.000 -0.026 0.000 1.093 111 I HN 0.086 nan 8.210 nan 0.000 0.453 112 D N 1.738 122.067 120.400 -0.118 0.000 2.540 112 D HA 0.375 5.017 4.640 0.004 0.000 0.229 112 D C 0.461 176.608 176.300 -0.256 0.000 1.250 112 D CA 0.015 53.957 54.000 -0.095 0.000 0.817 112 D CB 1.238 42.040 40.800 0.003 0.000 1.060 112 D HN 0.367 nan 8.370 nan 0.000 0.508 113 A N 1.083 123.664 122.820 -0.398 0.000 2.366 113 A HA 0.484 4.806 4.320 0.004 0.000 0.272 113 A C -0.315 176.877 177.584 -0.653 0.000 1.135 113 A CA 0.049 51.864 52.037 -0.371 0.000 0.804 113 A CB 0.413 19.272 19.000 -0.235 0.000 1.064 113 A HN 0.128 nan 8.150 nan 0.000 0.499 114 H N 1.298 120.358 119.070 -0.017 0.000 2.894 114 H HA 0.293 4.851 4.556 0.002 0.000 0.367 114 H C 0.685 176.046 175.328 0.056 0.000 1.144 114 H CA -0.619 55.439 56.048 0.017 0.000 1.180 114 H CB 1.724 31.497 29.762 0.020 0.000 1.758 114 H HN 0.889 nan 8.280 nan 0.000 0.541 115 R N 1.021 121.626 120.500 0.175 0.000 2.120 115 R HA -0.072 4.271 4.340 0.004 0.000 0.234 115 R C -0.219 176.256 176.300 0.291 0.000 1.123 115 R CA 1.457 57.665 56.100 0.181 0.000 0.975 115 R CB 0.497 30.870 30.300 0.122 0.000 0.866 115 R HN 0.819 nan 8.270 nan 0.000 0.446 116 E N -2.259 118.038 120.200 0.161 0.000 2.401 116 E HA 0.357 4.709 4.350 0.004 0.000 0.280 116 E C -1.013 175.286 176.600 -0.502 0.000 1.039 116 E CA -0.850 55.447 56.400 -0.172 0.000 0.814 116 E CB 0.838 30.495 29.700 -0.072 0.000 1.275 116 E HN 0.083 nan 8.360 nan 0.000 0.448 117 G N 0.291 108.220 108.800 -1.451 0.000 2.563 117 G HA2 0.188 4.150 3.960 0.004 0.000 0.283 117 G HA3 0.188 4.150 3.960 0.004 0.000 0.283 117 G C 0.322 175.020 174.900 -0.336 0.000 1.309 117 G CA -0.697 43.906 45.100 -0.829 0.000 1.022 117 G HN 0.472 nan 8.290 nan 0.000 0.501 118 R N -1.437 118.991 120.500 -0.120 0.000 2.276 118 R HA -0.015 4.327 4.340 0.004 0.000 0.203 118 R C 0.769 177.140 176.300 0.118 0.000 1.017 118 R CA 0.022 56.116 56.100 -0.009 0.000 1.010 118 R CB -0.310 29.966 30.300 -0.039 0.000 0.900 118 R HN 0.292 nan 8.270 nan 0.000 0.469 119 C N 2.796 122.248 119.300 0.254 0.000 2.492 119 C HA 0.069 4.532 4.460 0.004 0.000 0.362 119 C C 1.997 177.154 174.990 0.278 0.000 1.207 119 C CA -0.610 58.556 59.018 0.248 0.000 1.626 119 C CB -0.243 27.615 27.740 0.196 0.000 2.239 119 C HN 0.462 nan 8.230 nan 0.000 0.547 120 E N 3.598 123.903 120.200 0.175 0.000 2.153 120 E HA -0.137 4.215 4.350 0.004 0.000 0.194 120 E C 1.865 178.530 176.600 0.108 0.000 0.988 120 E CA 1.683 58.168 56.400 0.142 0.000 0.811 120 E CB 0.131 29.885 29.700 0.090 0.000 0.746 120 E HN 0.893 nan 8.360 nan 0.000 0.466 121 A N 0.131 122.995 122.820 0.075 0.000 2.218 121 A HA 0.067 4.389 4.320 0.004 0.000 0.209 121 A C 0.684 178.255 177.584 -0.021 0.000 1.168 121 A CA -0.398 51.645 52.037 0.009 0.000 0.804 121 A CB -0.290 18.694 19.000 -0.027 0.000 0.834 121 A HN 0.223 nan 8.150 nan 0.000 0.482 122 F N 1.232 121.074 119.950 -0.179 0.000 2.438 122 F HA 0.334 4.864 4.527 0.004 0.000 0.356 122 F C 0.016 175.610 175.800 -0.343 0.000 1.099 122 F CA -1.311 56.472 58.000 -0.362 0.000 1.185 122 F CB 0.690 39.327 39.000 -0.605 0.000 1.115 122 F HN 0.042 nan 8.300 nan 0.000 0.526 123 D N 5.777 125.715 120.400 -0.770 0.000 2.453 123 D HA 0.018 4.660 4.640 0.004 0.000 0.223 123 D C 0.556 176.475 176.300 -0.635 0.000 1.183 123 D CA 0.199 53.902 54.000 -0.494 0.000 0.933 123 D CB 0.061 40.639 40.800 -0.370 0.000 1.038 123 D HN 0.557 nan 8.370 nan 0.000 0.513 124 Y N 2.225 122.345 120.300 -0.300 0.000 2.200 124 Y HA -0.150 4.403 4.550 0.004 0.000 0.290 124 Y C 2.495 178.185 175.900 -0.350 0.000 1.137 124 Y CA 1.257 59.084 58.100 -0.455 0.000 1.163 124 Y CB -0.279 37.860 38.460 -0.535 0.000 0.988 124 Y HN 0.523 nan 8.280 nan 0.000 0.518 125 A N 0.273 123.182 122.820 0.149 0.000 1.908 125 A HA -0.218 4.104 4.320 0.004 0.000 0.218 125 A C 2.411 180.082 177.584 0.145 0.000 1.181 125 A CA 2.071 54.278 52.037 0.283 0.000 0.627 125 A CB -1.241 17.891 19.000 0.220 0.000 0.818 125 A HN 0.433 nan 8.150 nan 0.000 0.445 126 A N -1.612 121.202 122.820 -0.010 0.000 1.929 126 A HA -0.005 4.317 4.320 0.004 0.000 0.216 126 A C 2.087 179.628 177.584 -0.071 0.000 1.176 126 A CA 1.534 53.538 52.037 -0.055 0.000 0.628 126 A CB -0.790 18.136 19.000 -0.123 0.000 0.816 126 A HN 0.756 nan 8.150 nan 0.000 0.444 127 Y N -0.336 119.789 120.300 -0.291 0.000 2.053 127 Y HA -0.287 4.265 4.550 0.004 0.000 0.277 127 Y C 2.275 178.160 175.900 -0.024 0.000 1.159 127 Y CA 2.098 60.047 58.100 -0.252 0.000 1.125 127 Y CB -0.505 37.724 38.460 -0.384 0.000 0.969 127 Y HN 0.443 nan 8.280 nan 0.000 0.492 128 W N 0.657 121.921 121.300 -0.061 0.000 2.358 128 W HA -0.212 4.449 4.660 0.003 0.000 0.303 128 W C 2.608 179.047 176.519 -0.134 0.000 1.208 128 W CA 1.599 58.863 57.345 -0.136 0.000 1.274 128 W CB -1.253 28.268 29.460 0.102 0.000 1.138 128 W HN 0.275 nan 8.180 nan 0.000 0.515 129 Q N 1.227 121.121 119.800 0.156 0.000 2.050 129 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 129 Q C 2.119 178.111 176.000 -0.013 0.000 0.980 129 Q CA 1.977 57.821 55.803 0.069 0.000 0.840 129 Q CB -0.378 28.401 28.738 0.069 0.000 0.898 129 Q HN 0.251 nan 8.270 nan 0.000 0.424 130 K N -0.296 120.065 120.400 -0.064 0.000 2.057 130 K HA -0.026 4.296 4.320 0.004 0.000 0.206 130 K C 2.173 178.692 176.600 -0.135 0.000 1.050 130 K CA 1.592 57.825 56.287 -0.090 0.000 0.935 130 K CB -0.168 32.276 32.500 -0.094 0.000 0.715 130 K HN 0.031 nan 8.250 nan 0.000 0.439 131 S N 0.865 116.426 115.700 -0.231 0.000 2.359 131 S HA -0.161 4.311 4.470 0.004 0.000 0.224 131 S C 1.682 176.169 174.600 -0.189 0.000 1.035 131 S CA 1.398 59.444 58.200 -0.256 0.000 1.018 131 S CB -0.438 62.512 63.200 -0.417 0.000 0.876 131 S HN 0.313 nan 8.310 nan 0.000 0.448 132 L N 2.028 123.181 121.223 -0.116 0.000 2.017 132 L HA 0.020 4.363 4.340 0.004 0.000 0.208 132 L C 2.415 179.224 176.870 -0.102 0.000 1.073 132 L CA 1.957 56.746 54.840 -0.085 0.000 0.745 132 L CB -1.231 40.842 42.059 0.023 0.000 0.894 132 L HN 0.248 nan 8.230 nan 0.000 0.432 133 A N -0.525 122.260 122.820 -0.059 0.000 1.948 133 A HA -0.297 4.025 4.320 0.004 0.000 0.220 133 A C 2.560 180.096 177.584 -0.082 0.000 1.177 133 A CA 2.097 54.108 52.037 -0.042 0.000 0.636 133 A CB -0.697 18.291 19.000 -0.021 0.000 0.815 133 A HN 0.527 nan 8.150 nan 0.000 0.449 134 R N -0.769 119.654 120.500 -0.128 0.000 2.090 134 R HA -0.017 4.325 4.340 0.004 0.000 0.228 134 R C 2.383 178.548 176.300 -0.226 0.000 1.110 134 R CA 1.182 57.192 56.100 -0.150 0.000 0.973 134 R CB -0.354 29.856 30.300 -0.151 0.000 0.869 134 R HN 0.469 nan 8.270 nan 0.000 0.440 135 A N 0.257 122.842 122.820 -0.392 0.000 1.877 135 A HA -0.125 4.197 4.320 0.004 0.000 0.216 135 A C 2.227 179.526 177.584 -0.476 0.000 1.186 135 A CA 1.648 53.228 52.037 -0.760 0.000 0.620 135 A CB -0.665 17.288 19.000 -1.744 0.000 0.822 135 A HN 0.205 nan 8.150 nan 0.000 0.443 136 V N -0.107 119.676 119.914 -0.218 0.000 2.295 136 V HA -0.262 3.861 4.120 0.004 0.000 0.246 136 V C 3.084 179.210 176.094 0.053 0.000 1.049 136 V CA 2.058 64.413 62.300 0.091 0.000 1.024 136 V CB -1.338 30.554 31.823 0.115 0.000 0.648 136 V HN 0.634 nan 8.190 nan 0.000 0.447 137 A N -0.286 122.530 122.820 -0.006 0.000 1.883 137 A HA -0.225 4.098 4.320 0.004 0.000 0.217 137 A C 2.176 179.765 177.584 0.007 0.000 1.186 137 A CA 2.204 54.242 52.037 0.002 0.000 0.624 137 A CB -0.676 18.314 19.000 -0.016 0.000 0.822 137 A HN 0.433 nan 8.150 nan 0.000 0.444 138 L N -0.173 121.033 121.223 -0.028 0.000 2.083 138 L HA -0.202 4.140 4.340 0.004 0.000 0.209 138 L C 2.559 179.477 176.870 0.079 0.000 1.083 138 L CA 2.556 57.397 54.840 0.003 0.000 0.752 138 L CB -0.766 41.264 42.059 -0.048 0.000 0.899 138 L HN 0.632 nan 8.230 nan 0.000 0.433 139 Q N -1.339 118.530 119.800 0.113 0.000 2.096 139 Q HA -0.197 4.145 4.340 0.004 0.000 0.204 139 Q C 2.076 178.149 176.000 0.123 0.000 0.982 139 Q CA 2.108 58.017 55.803 0.177 0.000 0.850 139 Q CB 0.029 28.955 28.738 0.314 0.000 0.901 139 Q HN 0.608 nan 8.270 nan 0.000 0.422 140 S N 0.487 116.246 115.700 0.098 0.000 2.345 140 S HA -0.106 4.367 4.470 0.004 0.000 0.220 140 S C 1.895 176.535 174.600 0.065 0.000 1.031 140 S CA 1.135 59.379 58.200 0.073 0.000 0.996 140 S CB -0.280 62.956 63.200 0.059 0.000 0.882 140 S HN 0.360 nan 8.310 nan 0.000 0.445 141 I N 1.451 122.058 120.570 0.063 0.000 2.118 141 I HA -0.254 3.918 4.170 0.004 0.000 0.241 141 I C 2.634 178.801 176.117 0.083 0.000 1.070 141 I CA 1.355 62.693 61.300 0.063 0.000 1.327 141 I CB -0.724 37.309 38.000 0.055 0.000 1.034 141 I HN 0.268 nan 8.210 nan 0.000 0.405 142 T N 0.185 114.804 114.554 0.109 0.000 2.867 142 T HA -0.064 4.288 4.350 0.004 0.000 0.268 142 T C 1.844 176.595 174.700 0.084 0.000 1.057 142 T CA 1.271 63.447 62.100 0.126 0.000 1.136 142 T CB -0.140 68.835 68.868 0.178 0.000 0.874 142 T HN 0.483 nan 8.240 nan 0.000 0.466 143 A N 0.467 123.332 122.820 0.075 0.000 2.066 143 A HA 0.024 4.346 4.320 0.004 0.000 0.218 143 A C 2.050 179.662 177.584 0.046 0.000 1.157 143 A CA 0.917 52.988 52.037 0.056 0.000 0.670 143 A CB -0.181 18.852 19.000 0.055 0.000 0.804 143 A HN 0.465 nan 8.150 nan 0.000 0.453 144 Q N -2.258 117.572 119.800 0.049 0.000 2.247 144 Q HA 0.398 4.740 4.340 0.004 0.000 0.211 144 Q C 1.069 177.094 176.000 0.042 0.000 0.861 144 Q CA 0.565 56.392 55.803 0.041 0.000 0.949 144 Q CB 0.695 29.455 28.738 0.037 0.000 1.115 144 Q HN 0.639 nan 8.270 nan 0.000 0.507 145 A N -0.572 122.278 122.820 0.051 0.000 2.189 145 A HA 0.169 4.491 4.320 0.004 0.000 0.177 145 A C 0.669 178.289 177.584 0.059 0.000 1.745 145 A CA -0.073 51.996 52.037 0.053 0.000 1.284 145 A CB 0.509 19.545 19.000 0.059 0.000 1.508 145 A HN 0.089 nan 8.150 nan 0.000 0.440 146 S N -0.142 115.599 115.700 0.069 0.000 2.693 146 S HA 0.458 4.930 4.470 0.004 0.000 0.276 146 S C 1.459 176.076 174.600 0.028 0.000 1.192 146 S CA 0.516 58.751 58.200 0.059 0.000 0.994 146 S CB 1.178 64.427 63.200 0.082 0.000 1.012 146 S HN 0.619 nan 8.310 nan 0.000 0.550 147 T N -0.568 113.989 114.554 0.005 0.000 3.037 147 T HA 0.193 4.545 4.350 0.004 0.000 0.252 147 T C 0.568 175.255 174.700 -0.022 0.000 1.073 147 T CA -0.019 62.078 62.100 -0.005 0.000 1.091 147 T CB -0.365 68.498 68.868 -0.007 0.000 0.935 147 T HN 0.315 nan 8.240 nan 0.000 0.488 148 V N 2.949 122.824 119.914 -0.065 0.000 2.644 148 V HA 0.338 4.460 4.120 0.004 0.000 0.305 148 V C 1.148 177.224 176.094 -0.029 0.000 1.053 148 V CA -0.660 61.581 62.300 -0.100 0.000 1.186 148 V CB -0.602 31.009 31.823 -0.353 0.000 0.895 148 V HN 0.696 nan 8.190 nan 0.000 0.490 149 A N 7.898 130.724 122.820 0.010 0.000 2.526 149 A HA 0.220 4.542 4.320 0.004 0.000 0.267 149 A C -0.833 176.775 177.584 0.039 0.000 1.095 149 A CA -0.679 51.375 52.037 0.029 0.000 0.775 149 A CB -0.301 18.725 19.000 0.044 0.000 1.036 149 A HN 0.779 nan 8.150 nan 0.000 0.510 150 P HA -0.260 nan 4.420 nan 0.000 0.217 150 P C 1.403 178.772 177.300 0.115 0.000 1.151 150 P CA 1.986 65.138 63.100 0.088 0.000 0.849 150 P CB 0.078 31.823 31.700 0.074 0.000 0.787 151 K N -0.030 120.414 120.400 0.073 0.000 2.211 151 K HA -0.124 4.198 4.320 0.004 0.000 0.203 151 K C 1.670 178.340 176.600 0.117 0.000 1.050 151 K CA 1.342 57.669 56.287 0.066 0.000 0.945 151 K CB -0.513 31.992 32.500 0.009 0.000 0.732 151 K HN 0.175 nan 8.250 nan 0.000 0.451 152 E N 1.066 121.313 120.200 0.078 0.000 2.051 152 E HA -0.058 4.294 4.350 0.004 0.000 0.189 152 E C 2.239 178.834 176.600 -0.008 0.000 0.979 152 E CA 0.811 57.226 56.400 0.026 0.000 0.803 152 E CB -0.114 29.590 29.700 0.008 0.000 0.761 152 E HN 0.470 nan 8.360 nan 0.000 0.451 153 A N 1.297 124.136 122.820 0.032 0.000 1.978 153 A HA -0.196 4.127 4.320 0.004 0.000 0.220 153 A C 1.954 179.624 177.584 0.143 0.000 1.170 153 A CA 1.001 53.123 52.037 0.141 0.000 0.636 153 A CB -0.797 18.354 19.000 0.252 0.000 0.810 153 A HN 0.317 nan 8.150 nan 0.000 0.448 154 F N 1.428 121.405 119.950 0.045 0.000 2.095 154 F HA -0.217 4.312 4.527 0.003 0.000 0.298 154 F C 2.500 178.336 175.800 0.059 0.000 1.104 154 F CA 2.438 60.465 58.000 0.044 0.000 1.232 154 F CB -0.495 38.529 39.000 0.040 0.000 0.987 154 F HN 0.235 nan 8.300 nan 0.000 0.475 155 T N 1.383 116.147 114.554 0.350 0.000 2.674 155 T HA -0.223 4.129 4.350 0.004 0.000 0.265 155 T C 1.820 176.628 174.700 0.180 0.000 1.039 155 T CA 1.469 63.771 62.100 0.336 0.000 1.150 155 T CB -0.799 68.329 68.868 0.434 0.000 0.864 155 T HN 0.257 nan 8.240 nan 0.000 0.427 156 L N 1.687 123.000 121.223 0.150 0.000 2.021 156 L HA -0.058 4.284 4.340 0.004 0.000 0.215 156 L C 2.561 179.370 176.870 -0.101 0.000 1.074 156 L CA 2.269 57.100 54.840 -0.016 0.000 0.760 156 L CB -1.258 40.789 42.059 -0.021 0.000 0.889 156 L HN 0.327 nan 8.230 nan 0.000 0.433 157 G N -0.723 107.999 108.800 -0.130 0.000 2.446 157 G HA2 -0.311 3.651 3.960 0.004 0.000 0.217 157 G HA3 -0.311 3.651 3.960 0.004 0.000 0.217 157 G C 1.615 176.391 174.900 -0.207 0.000 1.168 157 G CA 0.985 45.968 45.100 -0.195 0.000 0.771 157 G HN 0.431 nan 8.290 nan 0.000 0.551 158 L N 0.212 121.287 121.223 -0.247 0.000 2.042 158 L HA 0.081 4.423 4.340 0.004 0.000 0.210 158 L C 2.425 179.269 176.870 -0.044 0.000 1.076 158 L CA 1.472 56.206 54.840 -0.177 0.000 0.749 158 L CB -0.175 41.814 42.059 -0.118 0.000 0.893 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -0.941 120.279 121.223 -0.004 0.000 2.592 159 L HA 0.145 4.488 4.340 0.004 0.000 0.227 159 L C 2.336 179.196 176.870 -0.018 0.000 1.127 159 L CA 0.385 55.255 54.840 0.050 0.000 0.884 159 L CB -0.648 41.442 42.059 0.052 0.000 1.065 159 L HN 0.271 nan 8.230 nan 0.000 0.457 160 A N 0.905 123.687 122.820 -0.062 0.000 2.076 160 A HA -0.195 4.127 4.320 0.004 0.000 0.220 160 A C 1.258 178.828 177.584 -0.024 0.000 1.160 160 A CA 1.904 53.895 52.037 -0.077 0.000 0.653 160 A CB -0.302 18.636 19.000 -0.104 0.000 0.801 160 A HN 0.586 nan 8.150 nan 0.000 0.455 161 D N -1.748 118.674 120.400 0.038 0.000 2.819 161 D HA 0.129 4.771 4.640 0.004 0.000 0.326 161 D C 0.585 176.974 176.300 0.148 0.000 1.408 161 D CA -0.045 54.004 54.000 0.081 0.000 0.811 161 D CB -0.521 40.322 40.800 0.072 0.000 1.148 161 D HN 0.006 nan 8.370 nan 0.000 0.457 162 V N 0.716 120.711 119.914 0.134 0.000 2.867 162 V HA -0.022 4.100 4.120 0.004 0.000 0.260 162 V C 2.126 178.227 176.094 0.011 0.000 1.099 162 V CA 2.209 64.614 62.300 0.175 0.000 1.122 162 V CB -0.430 31.533 31.823 0.234 0.000 0.708 162 V HN 0.471 nan 8.190 nan 0.000 0.490 163 G N -0.333 108.450 108.800 -0.028 0.000 2.470 163 G HA2 -0.232 3.730 3.960 0.004 0.000 0.220 163 G HA3 -0.232 3.730 3.960 0.004 0.000 0.220 163 G C 1.655 176.480 174.900 -0.124 0.000 1.121 163 G CA 0.670 45.728 45.100 -0.070 0.000 0.766 163 G HN 0.509 nan 8.290 nan 0.000 0.553 164 R N -0.831 119.591 120.500 -0.131 0.000 2.062 164 R HA 0.039 4.381 4.340 0.004 0.000 0.231 164 R C 2.420 178.387 176.300 -0.554 0.000 1.136 164 R CA 0.991 56.949 56.100 -0.237 0.000 0.948 164 R CB -0.638 29.590 30.300 -0.120 0.000 0.845 164 R HN 0.331 nan 8.270 nan 0.000 0.430 165 L N 1.103 121.951 121.223 -0.625 0.000 2.043 165 L HA -0.175 4.167 4.340 0.004 0.000 0.212 165 L C 2.276 178.871 176.870 -0.459 0.000 1.075 165 L CA 2.003 56.413 54.840 -0.716 0.000 0.752 165 L CB -0.693 41.083 42.059 -0.471 0.000 0.891 165 L HN 0.183 nan 8.230 nan 0.000 0.432 166 A N -0.856 121.772 122.820 -0.320 0.000 1.902 166 A HA -0.169 4.153 4.320 0.004 0.000 0.217 166 A C 2.275 179.607 177.584 -0.420 0.000 1.181 166 A CA 1.883 53.750 52.037 -0.284 0.000 0.623 166 A CB -0.810 18.069 19.000 -0.202 0.000 0.818 166 A HN 0.487 nan 8.150 nan 0.000 0.443 167 L N -0.827 120.071 121.223 -0.543 0.000 2.017 167 L HA -0.217 4.125 4.340 0.004 0.000 0.208 167 L C 3.121 179.598 176.870 -0.656 0.000 1.073 167 L CA 1.147 55.521 54.840 -0.777 0.000 0.745 167 L CB -0.611 40.629 42.059 -1.364 0.000 0.894 167 L HN 0.452 nan 8.230 nan 0.000 0.432 168 A N -0.645 121.829 122.820 -0.577 0.000 1.940 168 A HA -0.193 4.129 4.320 0.004 0.000 0.219 168 A C 2.328 179.805 177.584 -0.178 0.000 1.176 168 A CA 2.382 54.251 52.037 -0.281 0.000 0.631 168 A CB -0.732 17.797 19.000 -0.785 0.000 0.814 168 A HN 0.413 nan 8.150 nan 0.000 0.446 169 T N -0.405 113.995 114.554 -0.256 0.000 2.852 169 T HA 0.191 4.543 4.350 0.004 0.000 0.256 169 T C 2.274 176.816 174.700 -0.263 0.000 1.038 169 T CA 1.126 63.114 62.100 -0.187 0.000 1.141 169 T CB -0.319 68.454 68.868 -0.158 0.000 0.869 169 T HN 0.542 nan 8.240 nan 0.000 0.439 170 A N 0.379 122.939 122.820 -0.434 0.000 1.930 170 A HA -0.005 4.317 4.320 0.004 0.000 0.217 170 A C 0.768 177.900 177.584 -0.753 0.000 1.175 170 A CA 0.672 52.261 52.037 -0.748 0.000 0.627 170 A CB -0.174 18.081 19.000 -1.243 0.000 0.815 170 A HN 0.631 nan 8.150 nan 0.000 0.443 171 W N -0.626 120.550 121.300 -0.206 0.000 1.713 171 W HA 0.283 4.946 4.660 0.005 0.000 0.303 171 W C -2.426 174.096 176.519 0.006 0.000 0.915 171 W CA -1.689 55.598 57.345 -0.097 0.000 1.751 171 W CB 0.272 29.641 29.460 -0.152 0.000 1.955 171 W HN 0.260 nan 8.180 nan 0.000 0.405 172 P HA -0.227 nan 4.420 nan 0.000 0.216 172 P C 1.329 178.753 177.300 0.206 0.000 1.150 172 P CA 1.904 65.105 63.100 0.168 0.000 0.837 172 P CB 0.569 32.330 31.700 0.102 0.000 0.786 173 E N 0.554 120.875 120.200 0.202 0.000 2.028 173 E HA -0.176 4.176 4.350 0.004 0.000 0.190 173 E C 1.960 178.681 176.600 0.201 0.000 0.984 173 E CA 1.256 57.757 56.400 0.169 0.000 0.800 173 E CB -0.534 29.252 29.700 0.143 0.000 0.758 173 E HN 0.073 nan 8.360 nan 0.000 0.448 174 E N -0.715 119.651 120.200 0.278 0.000 2.153 174 E HA -0.166 4.186 4.350 0.004 0.000 0.194 174 E C 1.571 178.426 176.600 0.426 0.000 0.988 174 E CA 0.970 57.545 56.400 0.291 0.000 0.811 174 E CB -0.332 29.563 29.700 0.324 0.000 0.746 174 E HN 0.338 nan 8.360 nan 0.000 0.466 175 Y N 0.504 120.995 120.300 0.319 0.000 2.365 175 Y HA 0.033 4.585 4.550 0.004 0.000 0.293 175 Y C 2.237 178.232 175.900 0.159 0.000 1.119 175 Y CA 0.647 58.913 58.100 0.276 0.000 1.203 175 Y CB -0.199 38.349 38.460 0.147 0.000 1.026 175 Y HN -0.068 nan 8.280 nan 0.000 0.549 176 S N 0.064 115.840 115.700 0.127 0.000 2.382 176 S HA -0.195 4.277 4.470 0.004 0.000 0.228 176 S C 1.842 176.440 174.600 -0.004 0.000 1.027 176 S CA 1.543 59.754 58.200 0.019 0.000 0.991 176 S CB -0.161 63.078 63.200 0.065 0.000 0.823 176 S HN 0.561 nan 8.310 nan 0.000 0.469 177 E N 0.060 120.286 120.200 0.043 0.000 2.031 177 E HA -0.154 4.198 4.350 0.004 0.000 0.193 177 E C 2.346 178.938 176.600 -0.013 0.000 0.994 177 E CA 1.511 57.920 56.400 0.015 0.000 0.800 177 E CB -0.235 29.479 29.700 0.023 0.000 0.752 177 E HN 0.490 nan 8.360 nan 0.000 0.447 178 C N 0.778 120.083 119.300 0.009 0.000 2.398 178 C HA -0.156 4.306 4.460 0.004 0.000 0.276 178 C C 2.616 177.554 174.990 -0.087 0.000 1.222 178 C CA 0.523 59.535 59.018 -0.009 0.000 1.746 178 C CB -1.016 26.802 27.740 0.130 0.000 2.039 178 C HN 0.414 nan 8.230 nan 0.000 0.470 179 L N 0.225 121.325 121.223 -0.206 0.000 2.079 179 L HA -0.187 4.155 4.340 0.004 0.000 0.210 179 L C 2.885 179.686 176.870 -0.114 0.000 1.081 179 L CA 1.585 56.291 54.840 -0.224 0.000 0.752 179 L CB -0.556 41.319 42.059 -0.308 0.000 0.896 179 L HN 0.421 nan 8.230 nan 0.000 0.433 180 R N -0.728 119.724 120.500 -0.081 0.000 2.093 180 R HA -0.087 4.255 4.340 0.004 0.000 0.224 180 R C 2.246 178.521 176.300 -0.042 0.000 1.101 180 R CA 0.482 56.550 56.100 -0.053 0.000 0.979 180 R CB -0.167 30.111 30.300 -0.037 0.000 0.877 180 R HN 0.121 nan 8.270 nan 0.000 0.441 181 K N 0.529 120.905 120.400 -0.040 0.000 2.217 181 K HA 0.059 4.381 4.320 0.004 0.000 0.202 181 K C 0.401 176.985 176.600 -0.028 0.000 1.051 181 K CA 0.850 57.118 56.287 -0.032 0.000 0.952 181 K CB 0.375 32.855 32.500 -0.033 0.000 0.736 181 K HN 0.167 nan 8.250 nan 0.000 0.453 182 A N 0.640 123.444 122.820 -0.028 0.000 2.557 182 A HA 0.515 4.837 4.320 0.004 0.000 0.292 182 A C -1.671 175.908 177.584 -0.008 0.000 1.139 182 A CA -0.509 51.520 52.037 -0.014 0.000 0.665 182 A CB 1.126 20.124 19.000 -0.004 0.000 1.285 182 A HN 0.224 nan 8.150 nan 0.000 0.433 183 D N -2.426 117.979 120.400 0.009 0.000 2.838 183 D HA 0.629 5.271 4.640 0.004 0.000 0.334 183 D C 0.515 176.841 176.300 0.043 0.000 1.315 183 D CA 0.084 54.101 54.000 0.028 0.000 0.917 183 D CB 0.222 41.026 40.800 0.007 0.000 1.435 183 D HN 2.022 nan 8.370 nan 0.000 0.517 184 G N 0.354 109.190 108.800 0.061 0.000 2.578 184 G HA2 -0.368 3.594 3.960 0.004 0.000 0.275 184 G HA3 -0.368 3.594 3.960 0.004 0.000 0.275 184 G C 0.852 175.785 174.900 0.055 0.000 1.271 184 G CA 0.782 45.917 45.100 0.058 0.000 0.941 184 G HN 1.111 nan 8.290 nan 0.000 0.564 185 E N 0.375 120.594 120.200 0.032 0.000 2.409 185 E HA 0.208 4.560 4.350 0.004 0.000 0.198 185 E C 2.488 179.091 176.600 0.006 0.000 1.024 185 E CA 1.760 58.168 56.400 0.013 0.000 0.861 185 E CB -0.242 29.462 29.700 0.006 0.000 0.788 185 E HN 1.094 nan 8.360 nan 0.000 0.521 186 A N 1.580 124.407 122.820 0.012 0.000 1.873 186 A HA -0.105 4.217 4.320 0.004 0.000 0.215 186 A C 2.191 179.783 177.584 0.014 0.000 1.186 186 A CA 1.185 53.225 52.037 0.005 0.000 0.616 186 A CB -0.658 18.344 19.000 0.003 0.000 0.823 186 A HN 0.336 nan 8.150 nan 0.000 0.442 187 L N -0.367 120.880 121.223 0.039 0.000 2.042 187 L HA -0.152 4.190 4.340 0.004 0.000 0.210 187 L C 2.165 179.078 176.870 0.072 0.000 1.076 187 L CA 1.784 56.671 54.840 0.077 0.000 0.749 187 L CB -0.574 41.565 42.059 0.134 0.000 0.893 187 L HN 0.348 nan 8.230 nan 0.000 0.432 188 I N -0.342 120.237 120.570 0.015 0.000 2.226 188 I HA -0.268 3.904 4.170 0.004 0.000 0.245 188 I C 2.550 178.645 176.117 -0.036 0.000 1.100 188 I CA 1.541 62.800 61.300 -0.068 0.000 1.374 188 I CB -0.789 37.140 38.000 -0.118 0.000 1.057 188 I HN 0.318 nan 8.210 nan 0.000 0.413 189 A N -0.236 122.570 122.820 -0.024 0.000 1.898 189 A HA -0.163 4.160 4.320 0.004 0.000 0.216 189 A C 2.203 179.764 177.584 -0.038 0.000 1.181 189 A CA 1.268 53.286 52.037 -0.031 0.000 0.620 189 A CB -0.887 18.096 19.000 -0.027 0.000 0.819 189 A HN 0.336 nan 8.150 nan 0.000 0.442 190 L N 0.408 121.616 121.223 -0.026 0.000 2.012 190 L HA -0.182 4.160 4.340 0.004 0.000 0.210 190 L C 2.221 179.049 176.870 -0.070 0.000 1.073 190 L CA 2.369 57.181 54.840 -0.046 0.000 0.748 190 L CB -1.118 40.933 42.059 -0.014 0.000 0.891 190 L HN 0.553 nan 8.230 nan 0.000 0.431 191 E N -1.044 119.174 120.200 0.030 0.000 2.077 191 E HA -0.227 4.125 4.350 0.004 0.000 0.193 191 E C 2.236 178.834 176.600 -0.003 0.000 0.989 191 E CA 1.206 57.673 56.400 0.111 0.000 0.800 191 E CB -0.149 29.707 29.700 0.260 0.000 0.746 191 E HN 0.447 nan 8.360 nan 0.000 0.452 192 R N 0.672 121.157 120.500 -0.026 0.000 2.120 192 R HA -0.123 4.219 4.340 0.004 0.000 0.234 192 R C 2.332 178.570 176.300 -0.105 0.000 1.123 192 R CA 0.875 56.950 56.100 -0.043 0.000 0.975 192 R CB -0.073 30.203 30.300 -0.040 0.000 0.866 192 R HN 0.162 nan 8.270 nan 0.000 0.446 193 E N 0.764 120.874 120.200 -0.150 0.000 2.028 193 E HA -0.142 4.210 4.350 0.004 0.000 0.190 193 E C 1.944 178.362 176.600 -0.303 0.000 0.984 193 E CA 1.084 57.373 56.400 -0.185 0.000 0.800 193 E CB 0.223 29.825 29.700 -0.162 0.000 0.758 193 E HN 0.145 nan 8.360 nan 0.000 0.448 194 R N -0.480 119.706 120.500 -0.524 0.000 2.073 194 R HA -0.075 4.268 4.340 0.004 0.000 0.229 194 R C 1.929 177.686 176.300 -0.905 0.000 1.120 194 R CA 0.994 56.547 56.100 -0.911 0.000 0.967 194 R CB -0.466 28.838 30.300 -1.660 0.000 0.862 194 R HN 0.231 nan 8.270 nan 0.000 0.436 195 F N -1.259 118.509 119.950 -0.303 0.000 2.746 195 F HA 0.447 4.976 4.527 0.004 0.000 0.320 195 F C 0.905 176.588 175.800 -0.196 0.000 1.097 195 F CA -0.439 57.312 58.000 -0.414 0.000 1.195 195 F CB -0.037 38.686 39.000 -0.462 0.000 1.056 195 F HN 0.001 nan 8.300 nan 0.000 0.562 196 A N 0.545 123.354 122.820 -0.018 0.000 2.826 196 A HA -0.175 4.147 4.320 0.004 0.000 0.274 196 A C 0.625 178.232 177.584 0.038 0.000 1.443 196 A CA 1.596 53.633 52.037 0.000 0.000 0.833 196 A CB -2.038 16.963 19.000 0.001 0.000 1.023 196 A HN 0.445 nan 8.150 nan 0.000 0.600 197 T N -1.905 112.691 114.554 0.070 0.000 2.693 197 T HA 0.554 4.907 4.350 0.004 0.000 0.304 197 T C -1.609 173.129 174.700 0.062 0.000 1.471 197 T CA 0.468 62.603 62.100 0.057 0.000 0.993 197 T CB 1.271 70.181 68.868 0.071 0.000 1.554 197 T HN 1.146 nan 8.240 nan 0.000 0.496 198 D N -1.462 118.942 120.400 0.006 0.000 2.592 198 D HA 0.428 5.070 4.640 0.004 0.000 0.263 198 D C 0.727 176.992 176.300 -0.059 0.000 1.132 198 D CA -0.518 53.455 54.000 -0.046 0.000 0.996 198 D CB 0.397 41.113 40.800 -0.139 0.000 1.442 198 D HN 0.711 nan 8.370 nan 0.000 0.486 199 H N -1.576 117.502 119.070 0.014 0.000 2.462 199 H HA 0.075 4.633 4.556 0.003 0.000 0.292 199 H C 0.444 175.755 175.328 -0.027 0.000 1.049 199 H CA 1.276 57.308 56.048 -0.027 0.000 1.334 199 H CB -0.354 29.413 29.762 0.009 0.000 1.404 199 H HN 0.278 nan 8.280 nan 0.000 0.544 200 D N 0.754 121.173 120.400 0.032 0.000 2.123 200 D HA -0.147 4.495 4.640 0.004 0.000 0.200 200 D C 2.094 178.386 176.300 -0.015 0.000 0.976 200 D CA 1.458 55.484 54.000 0.043 0.000 0.831 200 D CB -0.182 40.611 40.800 -0.013 0.000 0.974 200 D HN 0.704 nan 8.370 nan 0.000 0.469 201 E N 0.393 120.568 120.200 -0.041 0.000 2.072 201 E HA -0.082 4.270 4.350 0.004 0.000 0.190 201 E C 2.303 178.869 176.600 -0.057 0.000 0.982 201 E CA 0.168 56.542 56.400 -0.043 0.000 0.803 201 E CB -0.069 29.609 29.700 -0.037 0.000 0.755 201 E HN 0.150 nan 8.360 nan 0.000 0.453 202 L N 0.804 121.995 121.223 -0.053 0.000 2.013 202 L HA -0.219 4.123 4.340 0.004 0.000 0.212 202 L C 2.484 179.272 176.870 -0.137 0.000 1.073 202 L CA 1.848 56.638 54.840 -0.085 0.000 0.753 202 L CB -0.479 41.533 42.059 -0.078 0.000 0.890 202 L HN 0.299 nan 8.230 nan 0.000 0.432 203 T N -0.585 113.906 114.554 -0.105 0.000 2.720 203 T HA -0.157 4.195 4.350 0.004 0.000 0.268 203 T C 1.146 175.721 174.700 -0.210 0.000 1.037 203 T CA 0.841 62.849 62.100 -0.153 0.000 1.144 203 T CB -0.176 68.649 68.868 -0.072 0.000 0.864 203 T HN 0.330 nan 8.240 nan 0.000 0.444 207 L N 0.657 121.419 121.223 -0.770 0.000 2.079 207 L HA -0.106 4.236 4.340 0.004 0.000 0.210 207 L C 2.275 179.101 176.870 -0.074 0.000 1.081 207 L CA 2.576 57.169 54.840 -0.412 0.000 0.752 207 L CB -1.076 40.779 42.059 -0.339 0.000 0.896 207 L HN 0.263 nan 8.230 nan 0.000 0.433 208 T N -1.660 112.831 114.554 -0.104 0.000 2.821 208 T HA -0.187 4.165 4.350 0.004 0.000 0.267 208 T C 1.527 176.250 174.700 0.037 0.000 1.046 208 T CA 1.469 63.575 62.100 0.010 0.000 1.139 208 T CB -0.228 68.629 68.868 -0.019 0.000 0.871 208 T HN 0.305 nan 8.240 nan 0.000 0.454 209 D N -0.407 119.960 120.400 -0.055 0.000 2.269 209 D HA -0.065 4.577 4.640 0.004 0.000 0.208 209 D C 0.876 177.362 176.300 0.311 0.000 0.963 209 D CA 0.558 54.592 54.000 0.056 0.000 0.864 209 D CB 0.014 40.808 40.800 -0.009 0.000 0.936 209 D HN 0.405 nan 8.370 nan 0.000 0.505 210 W N 0.123 121.497 121.300 0.124 0.000 3.353 210 W HA 0.447 5.109 4.660 0.003 0.000 0.304 210 W C 1.589 178.220 176.519 0.186 0.000 1.273 210 W CA 0.406 57.850 57.345 0.165 0.000 1.773 210 W CB -0.523 29.073 29.460 0.227 0.000 1.095 210 W HN 0.099 nan 8.180 nan 0.000 0.676 211 G N 0.179 109.187 108.800 0.347 0.000 2.148 211 G HA2 -0.331 3.631 3.960 0.004 0.000 0.254 211 G HA3 -0.331 3.631 3.960 0.004 0.000 0.254 211 G C 0.074 175.116 174.900 0.235 0.000 0.981 211 G CA -0.529 44.706 45.100 0.224 0.000 0.670 211 G HN 0.092 nan 8.290 nan 0.000 0.528 212 F N 1.592 121.663 119.950 0.202 0.000 2.607 212 F HA 0.376 4.905 4.527 0.003 0.000 0.374 212 F C -1.070 174.818 175.800 0.146 0.000 1.104 212 F CA -1.017 57.119 58.000 0.226 0.000 1.296 212 F CB 0.518 39.676 39.000 0.262 0.000 1.085 212 F HN -0.050 nan 8.300 nan 0.000 0.584 213 P HA -0.071 nan 4.420 nan 0.000 0.262 213 P C 0.097 177.415 177.300 0.031 0.000 1.182 213 P CA 0.148 63.219 63.100 -0.049 0.000 0.761 213 P CB 0.669 32.105 31.700 -0.441 0.000 0.795 214 Q N 3.469 123.270 119.800 0.003 0.000 2.152 214 Q HA -0.155 4.188 4.340 0.004 0.000 0.206 214 Q C 1.592 177.613 176.000 0.034 0.000 0.985 214 Q CA 1.787 57.613 55.803 0.037 0.000 0.863 214 Q CB -1.069 27.676 28.738 0.010 0.000 0.904 214 Q HN 0.250 nan 8.270 nan 0.000 0.422 215 V N 0.094 119.962 119.914 -0.077 0.000 2.469 215 V HA -0.223 3.899 4.120 0.004 0.000 0.251 215 V C 1.694 177.880 176.094 0.154 0.000 1.064 215 V CA 1.635 63.902 62.300 -0.054 0.000 1.066 215 V CB -0.620 31.071 31.823 -0.219 0.000 0.667 215 V HN 0.325 nan 8.190 nan 0.000 0.461 216 F N -0.667 119.442 119.950 0.264 0.000 2.293 216 F HA 0.057 4.586 4.527 0.003 0.000 0.297 216 F C 2.104 178.040 175.800 0.226 0.000 1.089 216 F CA 0.517 58.745 58.000 0.380 0.000 1.377 216 F CB -0.751 38.571 39.000 0.538 0.000 1.051 216 F HN 0.118 nan 8.300 nan 0.000 0.511 217 I N -0.266 120.503 120.570 0.331 0.000 2.353 217 I HA -0.226 3.946 4.170 0.004 0.000 0.248 217 I C 1.880 178.066 176.117 0.114 0.000 1.119 217 I CA 1.094 62.493 61.300 0.165 0.000 1.417 217 I CB -0.384 37.688 38.000 0.120 0.000 1.078 217 I HN -0.013 nan 8.210 nan 0.000 0.421 218 D N 1.379 121.854 120.400 0.125 0.000 2.117 218 D HA -0.117 4.526 4.640 0.004 0.000 0.198 218 D C 2.305 178.667 176.300 0.103 0.000 0.982 218 D CA 1.503 55.559 54.000 0.093 0.000 0.828 218 D CB -0.239 40.611 40.800 0.084 0.000 0.967 218 D HN 0.291 nan 8.370 nan 0.000 0.464 219 A N 1.266 124.189 122.820 0.172 0.000 1.917 219 A HA -0.164 4.158 4.320 0.004 0.000 0.219 219 A C 2.281 179.875 177.584 0.017 0.000 1.182 219 A CA 1.013 53.132 52.037 0.136 0.000 0.633 219 A CB -0.899 18.274 19.000 0.289 0.000 0.819 219 A HN 0.267 nan 8.150 nan 0.000 0.448 220 L N -0.948 120.290 121.223 0.025 0.000 2.046 220 L HA -0.239 4.103 4.340 0.004 0.000 0.208 220 L C 2.853 179.711 176.870 -0.020 0.000 1.077 220 L CA 2.253 57.075 54.840 -0.031 0.000 0.747 220 L CB -0.391 41.656 42.059 -0.021 0.000 0.896 220 L HN 0.681 nan 8.230 nan 0.000 0.432 221 Q N -0.543 119.260 119.800 0.005 0.000 2.046 221 Q HA -0.256 4.086 4.340 0.004 0.000 0.200 221 Q C 2.277 178.278 176.000 0.002 0.000 0.975 221 Q CA 1.433 57.237 55.803 0.002 0.000 0.836 221 Q CB -0.082 28.662 28.738 0.010 0.000 0.896 221 Q HN 0.368 nan 8.270 nan 0.000 0.428 222 L N 0.867 122.097 121.223 0.011 0.000 2.051 222 L HA -0.229 4.113 4.340 0.004 0.000 0.214 222 L C 2.536 179.402 176.870 -0.007 0.000 1.076 222 L CA 2.424 57.270 54.840 0.010 0.000 0.758 222 L CB -0.966 41.108 42.059 0.026 0.000 0.890 222 L HN 0.446 nan 8.230 nan 0.000 0.433 223 S N -0.796 114.887 115.700 -0.030 0.000 2.481 223 S HA -0.176 4.296 4.470 0.004 0.000 0.231 223 S C 1.346 175.923 174.600 -0.040 0.000 0.996 223 S CA 0.638 58.806 58.200 -0.054 0.000 0.942 223 S CB -0.546 62.591 63.200 -0.106 0.000 0.768 223 S HN 0.727 nan 8.310 nan 0.000 0.520 224 Q N 0.676 120.462 119.800 -0.023 0.000 2.244 224 Q HA 0.329 4.671 4.340 0.004 0.000 0.239 224 Q C -0.221 175.779 176.000 0.000 0.000 0.890 224 Q CA -0.227 55.571 55.803 -0.008 0.000 0.964 224 Q CB -0.265 28.473 28.738 0.001 0.000 1.076 224 Q HN 0.605 nan 8.270 nan 0.000 0.447 225 Q N 0.219 120.020 119.800 0.001 0.000 2.297 225 Q HA 0.199 4.541 4.340 0.004 0.000 0.269 225 Q C 0.051 176.059 176.000 0.014 0.000 1.051 225 Q CA -0.819 54.988 55.803 0.007 0.000 0.869 225 Q CB 1.528 30.270 28.738 0.007 0.000 1.346 225 Q HN 0.111 nan 8.270 nan 0.000 0.457 226 D N 1.098 121.508 120.400 0.016 0.000 2.149 226 D HA -0.153 4.489 4.640 0.004 0.000 0.198 226 D C -0.068 176.248 176.300 0.025 0.000 0.990 226 D CA 1.613 55.626 54.000 0.022 0.000 0.839 226 D CB 0.453 41.264 40.800 0.018 0.000 0.948 226 D HN 0.567 nan 8.370 nan 0.000 0.460 227 E N -0.308 119.904 120.200 0.020 0.000 2.392 227 E HA 0.391 4.744 4.350 0.004 0.000 0.279 227 E C -1.136 175.475 176.600 0.019 0.000 0.964 227 E CA -0.781 55.632 56.400 0.021 0.000 0.777 227 E CB 1.802 31.514 29.700 0.020 0.000 1.249 227 E HN -0.240 nan 8.360 nan 0.000 0.449 228 I N 2.552 123.134 120.570 0.021 0.000 2.306 228 I HA 0.254 4.426 4.170 0.004 0.000 0.288 228 I C 0.472 176.604 176.117 0.023 0.000 1.036 228 I CA -0.777 60.536 61.300 0.022 0.000 1.221 228 I CB 0.638 38.652 38.000 0.023 0.000 1.385 228 I HN 0.603 nan 8.210 nan 0.000 0.472 229 R N 1.703 122.216 120.500 0.022 0.000 2.312 229 R HA 0.102 4.444 4.340 0.004 0.000 0.205 229 R C 0.426 176.741 176.300 0.024 0.000 0.904 229 R CA -0.035 56.078 56.100 0.021 0.000 1.052 229 R CB -0.072 30.239 30.300 0.018 0.000 1.014 229 R HN 0.498 nan 8.270 nan 0.000 0.503 230 D N 1.569 121.986 120.400 0.028 0.000 2.358 230 D HA -0.042 4.600 4.640 0.004 0.000 0.258 230 D C -0.065 176.258 176.300 0.038 0.000 1.223 230 D CA 0.407 54.427 54.000 0.034 0.000 0.886 230 D CB 0.836 41.660 40.800 0.040 0.000 1.120 230 D HN 0.099 nan 8.370 nan 0.000 0.482 231 E N 2.417 122.638 120.200 0.035 0.000 2.465 231 E HA 0.150 4.502 4.350 0.004 0.000 0.195 231 E C 0.865 177.490 176.600 0.042 0.000 1.028 231 E CA -0.296 56.127 56.400 0.037 0.000 0.899 231 E CB 0.929 30.647 29.700 0.030 0.000 1.032 231 E HN 0.520 nan 8.360 nan 0.000 0.468 232 G N 0.718 109.544 108.800 0.044 0.000 2.535 232 G HA2 0.101 4.063 3.960 0.004 0.000 0.282 232 G HA3 0.101 4.063 3.960 0.004 0.000 0.282 232 G C 0.864 175.803 174.900 0.064 0.000 1.350 232 G CA -0.382 44.746 45.100 0.046 0.000 1.039 232 G HN -0.023 nan 8.290 nan 0.000 0.509 233 R N -0.983 119.552 120.500 0.059 0.000 2.097 233 R HA -0.064 4.278 4.340 0.004 0.000 0.236 233 R C 2.828 179.204 176.300 0.126 0.000 1.135 233 R CA 2.192 58.335 56.100 0.072 0.000 0.934 233 R CB -1.363 28.961 30.300 0.040 0.000 0.846 233 R HN 0.494 nan 8.270 nan 0.000 0.431 234 T N -0.212 114.416 114.554 0.124 0.000 2.803 234 T HA -0.107 4.245 4.350 0.004 0.000 0.269 234 T C 1.855 176.663 174.700 0.181 0.000 1.052 234 T CA 1.506 63.717 62.100 0.184 0.000 1.136 234 T CB -0.602 68.346 68.868 0.132 0.000 0.864 234 T HN 0.594 nan 8.240 nan 0.000 0.467 235 G N 2.157 111.030 108.800 0.120 0.000 2.402 235 G HA2 -0.194 3.769 3.960 0.004 0.000 0.216 235 G HA3 -0.194 3.769 3.960 0.004 0.000 0.216 235 G C 1.690 176.649 174.900 0.099 0.000 1.162 235 G CA 0.443 45.597 45.100 0.091 0.000 0.777 235 G HN 0.552 nan 8.290 nan 0.000 0.539 236 R N -0.768 119.805 120.500 0.121 0.000 2.073 236 R HA 0.060 4.403 4.340 0.004 0.000 0.229 236 R C 2.315 178.721 176.300 0.178 0.000 1.120 236 R CA 1.123 57.297 56.100 0.123 0.000 0.967 236 R CB -0.981 29.386 30.300 0.112 0.000 0.862 236 R HN 0.276 nan 8.270 nan 0.000 0.436 237 F N 2.770 122.754 119.950 0.057 0.000 2.126 237 F HA -0.090 4.439 4.527 0.003 0.000 0.299 237 F C 2.472 178.304 175.800 0.053 0.000 1.096 237 F CA 1.057 59.098 58.000 0.068 0.000 1.255 237 F CB -0.642 38.426 39.000 0.113 0.000 0.997 237 F HN 0.116 nan 8.300 nan 0.000 0.479 238 A N 0.145 122.959 122.820 -0.009 0.000 1.940 238 A HA -0.215 4.107 4.320 0.004 0.000 0.219 238 A C 2.435 179.954 177.584 -0.109 0.000 1.176 238 A CA 1.771 53.735 52.037 -0.121 0.000 0.631 238 A CB -0.774 18.217 19.000 -0.015 0.000 0.814 238 A HN 0.443 nan 8.150 nan 0.000 0.446 239 R N -0.768 119.713 120.500 -0.032 0.000 2.075 239 R HA -0.113 4.229 4.340 0.004 0.000 0.232 239 R C 2.439 178.713 176.300 -0.043 0.000 1.126 239 R CA 1.585 57.673 56.100 -0.020 0.000 0.963 239 R CB -0.230 30.084 30.300 0.022 0.000 0.858 239 R HN 0.710 nan 8.270 nan 0.000 0.435 240 Q N 0.096 119.876 119.800 -0.033 0.000 2.170 240 Q HA -0.176 4.166 4.340 0.004 0.000 0.203 240 Q C 1.999 177.926 176.000 -0.122 0.000 0.976 240 Q CA 1.030 56.813 55.803 -0.033 0.000 0.858 240 Q CB -0.091 28.684 28.738 0.061 0.000 0.907 240 Q HN 0.200 nan 8.270 nan 0.000 0.433 241 L N 0.305 121.383 121.223 -0.242 0.000 2.093 241 L HA -0.113 4.229 4.340 0.004 0.000 0.208 241 L C 1.987 178.726 176.870 -0.220 0.000 1.085 241 L CA 1.923 56.596 54.840 -0.278 0.000 0.755 241 L CB -0.759 41.063 42.059 -0.394 0.000 0.904 241 L HN 0.046 nan 8.230 nan 0.000 0.435 242 T N -0.034 114.397 114.554 -0.206 0.000 2.737 242 T HA -0.150 4.202 4.350 0.004 0.000 0.265 242 T C 1.809 176.301 174.700 -0.347 0.000 1.038 242 T CA 1.547 63.477 62.100 -0.282 0.000 1.144 242 T CB -0.397 68.356 68.868 -0.192 0.000 0.866 242 T HN 0.297 nan 8.240 nan 0.000 0.434 243 L N 1.824 122.962 121.223 -0.141 0.000 2.013 243 L HA -0.044 4.298 4.340 0.004 0.000 0.212 243 L C 2.623 179.460 176.870 -0.055 0.000 1.073 243 L CA 2.131 56.949 54.840 -0.036 0.000 0.753 243 L CB -1.248 40.812 42.059 0.002 0.000 0.890 243 L HN 0.240 nan 8.230 nan 0.000 0.432 244 A N -1.123 121.646 122.820 -0.086 0.000 1.940 244 A HA -0.313 4.009 4.320 0.004 0.000 0.219 244 A C 2.267 179.799 177.584 -0.085 0.000 1.176 244 A CA 1.897 53.889 52.037 -0.075 0.000 0.631 244 A CB -0.758 18.184 19.000 -0.096 0.000 0.814 244 A HN 0.634 nan 8.150 nan 0.000 0.446 245 Q N -0.342 119.367 119.800 -0.153 0.000 2.096 245 Q HA -0.212 4.130 4.340 0.004 0.000 0.204 245 Q C 1.716 177.692 176.000 -0.040 0.000 0.982 245 Q CA 2.453 58.167 55.803 -0.147 0.000 0.850 245 Q CB -0.564 28.027 28.738 -0.244 0.000 0.901 245 Q HN 0.857 nan 8.270 nan 0.000 0.422 246 H N -0.944 118.136 119.070 0.016 0.000 2.363 246 H HA -0.001 4.557 4.556 0.004 0.000 0.301 246 H C 1.972 177.355 175.328 0.090 0.000 1.074 246 H CA 1.060 57.150 56.048 0.070 0.000 1.354 246 H CB 0.092 29.877 29.762 0.038 0.000 1.397 246 H HN 0.223 nan 8.280 nan 0.000 0.516 247 I N 0.789 121.440 120.570 0.135 0.000 2.163 247 I HA -0.317 3.855 4.170 0.004 0.000 0.243 247 I C 2.766 178.933 176.117 0.084 0.000 1.085 247 I CA 1.032 62.378 61.300 0.076 0.000 1.347 247 I CB -0.307 37.710 38.000 0.028 0.000 1.044 247 I HN 0.321 nan 8.210 nan 0.000 0.408 248 A N 0.417 123.265 122.820 0.046 0.000 1.908 248 A HA -0.261 4.061 4.320 0.004 0.000 0.218 248 A C 1.979 179.593 177.584 0.050 0.000 1.181 248 A CA 2.182 54.233 52.037 0.023 0.000 0.627 248 A CB -0.673 18.313 19.000 -0.024 0.000 0.818 248 A HN 0.373 nan 8.150 nan 0.000 0.445 249 D N -0.922 119.531 120.400 0.088 0.000 2.092 249 D HA -0.164 4.479 4.640 0.004 0.000 0.193 249 D C 1.779 178.111 176.300 0.053 0.000 0.994 249 D CA 1.869 55.914 54.000 0.075 0.000 0.828 249 D CB -0.542 40.336 40.800 0.131 0.000 0.963 249 D HN 0.656 nan 8.370 nan 0.000 0.450 250 H N 0.413 119.497 119.070 0.023 0.000 2.326 250 H HA 0.098 4.656 4.556 0.004 0.000 0.301 250 H C 2.094 177.425 175.328 0.006 0.000 1.081 250 H CA 1.024 57.078 56.048 0.010 0.000 1.334 250 H CB 0.114 29.882 29.762 0.011 0.000 1.385 250 H HN -0.024 nan 8.280 nan 0.000 0.504 251 R N -0.106 120.473 120.500 0.132 0.000 2.170 251 R HA -0.113 4.229 4.340 0.004 0.000 0.242 251 R C 0.678 177.000 176.300 0.036 0.000 1.145 251 R CA 0.707 56.848 56.100 0.070 0.000 0.984 251 R CB -0.343 29.988 30.300 0.052 0.000 0.869 251 R HN 0.195 nan 8.270 nan 0.000 0.455 252 L N 0.113 121.348 121.223 0.021 0.000 2.978 252 L HA 0.348 4.690 4.340 0.004 0.000 0.239 252 L C -0.198 176.658 176.870 -0.023 0.000 1.293 252 L CA -0.209 54.630 54.840 -0.003 0.000 1.085 252 L CB 0.180 42.232 42.059 -0.012 0.000 1.432 252 L HN 0.013 nan 8.230 nan 0.000 0.512 260 A N 1.232 124.075 122.820 0.038 0.000 3.105 260 A HA 0.518 4.840 4.320 0.004 0.000 0.272 260 A C 0.686 178.253 177.584 -0.028 0.000 1.466 260 A CA 0.200 52.269 52.037 0.053 0.000 1.101 260 A CB -1.619 17.477 19.000 0.161 0.000 1.065 260 A HN 1.402 nan 8.150 nan 0.000 0.643 261 L N -0.580 120.634 121.223 -0.016 0.000 2.679 261 L HA 0.249 4.591 4.340 0.004 0.000 0.241 261 L C 0.373 177.224 176.870 -0.033 0.000 1.441 261 L CA -0.172 54.651 54.840 -0.030 0.000 1.181 261 L CB -0.800 41.251 42.059 -0.014 0.000 1.451 261 L HN 0.224 nan 8.230 nan 0.000 0.446 262 S N 2.328 117.992 115.700 -0.061 0.000 2.510 262 S HA 0.268 4.741 4.470 0.004 0.000 0.279 262 S C -0.728 173.843 174.600 -0.049 0.000 1.284 262 S CA -1.136 57.035 58.200 -0.049 0.000 1.059 262 S CB 0.862 64.018 63.200 -0.073 0.000 0.901 262 S HN 0.488 nan 8.310 nan 0.000 0.491 263 P HA -0.148 nan 4.420 nan 0.000 0.218 263 P C 1.608 178.891 177.300 -0.029 0.000 1.148 263 P CA 0.834 63.920 63.100 -0.024 0.000 0.822 263 P CB 0.015 31.706 31.700 -0.014 0.000 0.784 264 L N -1.401 119.799 121.223 -0.038 0.000 2.093 264 L HA -0.126 4.216 4.340 0.004 0.000 0.208 264 L C 2.362 179.201 176.870 -0.051 0.000 1.085 264 L CA 1.231 56.046 54.840 -0.043 0.000 0.755 264 L CB -0.673 41.352 42.059 -0.058 0.000 0.904 264 L HN -0.159 nan 8.230 nan 0.000 0.435 265 L N -0.123 121.052 121.223 -0.080 0.000 2.056 265 L HA -0.143 4.199 4.340 0.004 0.000 0.207 265 L C 2.688 179.533 176.870 -0.042 0.000 1.078 265 L CA 1.509 56.299 54.840 -0.083 0.000 0.749 265 L CB -0.508 41.456 42.059 -0.158 0.000 0.901 265 L HN 0.139 nan 8.230 nan 0.000 0.433 266 R N -0.630 119.847 120.500 -0.038 0.000 2.073 266 R HA -0.117 4.225 4.340 0.004 0.000 0.234 266 R C 2.334 178.629 176.300 -0.008 0.000 1.134 266 R CA 1.466 57.553 56.100 -0.021 0.000 0.952 266 R CB -0.905 29.384 30.300 -0.018 0.000 0.850 266 R HN 0.383 nan 8.270 nan 0.000 0.433 267 A N 0.674 123.490 122.820 -0.007 0.000 1.877 267 A HA -0.212 4.110 4.320 0.004 0.000 0.216 267 A C 2.045 179.635 177.584 0.010 0.000 1.186 267 A CA 1.563 53.601 52.037 0.002 0.000 0.620 267 A CB -0.491 18.510 19.000 0.001 0.000 0.822 267 A HN 0.367 nan 8.150 nan 0.000 0.443 268 E N -0.481 119.726 120.200 0.012 0.000 2.058 268 E HA -0.187 4.165 4.350 0.004 0.000 0.194 268 E C 2.327 178.942 176.600 0.026 0.000 0.997 268 E CA 1.079 57.496 56.400 0.030 0.000 0.801 268 E CB -0.255 29.476 29.700 0.052 0.000 0.746 268 E HN 0.585 nan 8.360 nan 0.000 0.450 269 A N 1.099 123.928 122.820 0.015 0.000 1.940 269 A HA -0.211 4.111 4.320 0.004 0.000 0.219 269 A C 2.058 179.653 177.584 0.018 0.000 1.176 269 A CA 1.390 53.436 52.037 0.014 0.000 0.631 269 A CB -0.406 18.596 19.000 0.004 0.000 0.814 269 A HN 0.126 nan 8.150 nan 0.000 0.446 270 R N -0.893 119.616 120.500 0.014 0.000 2.075 270 R HA -0.033 4.309 4.340 0.004 0.000 0.232 270 R C 2.347 178.659 176.300 0.021 0.000 1.126 270 R CA 1.362 57.471 56.100 0.016 0.000 0.963 270 R CB -0.253 30.054 30.300 0.012 0.000 0.858 270 R HN 0.457 nan 8.270 nan 0.000 0.435 271 R N -0.407 120.107 120.500 0.023 0.000 2.237 271 R HA -0.052 4.290 4.340 0.004 0.000 0.219 271 R C 1.770 178.091 176.300 0.034 0.000 1.080 271 R CA 0.776 56.892 56.100 0.027 0.000 0.995 271 R CB -0.064 30.253 30.300 0.027 0.000 0.875 271 R HN 0.280 nan 8.270 nan 0.000 0.462 272 C N -0.631 118.689 119.300 0.034 0.000 2.696 272 C HA 0.250 4.712 4.460 0.004 0.000 0.264 272 C C 1.475 176.491 174.990 0.045 0.000 1.288 272 C CA 0.396 59.439 59.018 0.043 0.000 1.717 272 C CB -0.303 27.460 27.740 0.040 0.000 1.893 272 C HN 0.773 nan 8.230 nan 0.000 0.577 273 G N 0.545 109.366 108.800 0.036 0.000 2.131 273 G HA2 -0.206 3.756 3.960 0.004 0.000 0.223 273 G HA3 -0.206 3.756 3.960 0.004 0.000 0.223 273 G C 0.499 175.417 174.900 0.030 0.000 0.990 273 G CA 0.413 45.533 45.100 0.034 0.000 0.671 273 G HN 0.465 nan 8.290 nan 0.000 0.521 274 L N 0.381 121.620 121.223 0.027 0.000 2.117 274 L HA 0.479 4.821 4.340 0.004 0.000 0.200 274 L C 1.943 178.823 176.870 0.018 0.000 1.110 274 L CA 0.970 55.824 54.840 0.023 0.000 0.774 274 L CB -1.089 40.983 42.059 0.021 0.000 0.934 274 L HN 1.216 nan 8.230 nan 0.000 0.456 275 G N 1.161 109.969 108.800 0.014 0.000 2.870 275 G HA2 -0.205 3.757 3.960 0.004 0.000 0.685 275 G HA3 -0.205 3.757 3.960 0.004 0.000 0.685 275 G C -0.568 174.338 174.900 0.009 0.000 1.556 275 G CA -0.494 44.612 45.100 0.010 0.000 1.042 275 G HN 0.293 nan 8.290 nan 0.000 0.592 276 D N 0.463 120.866 120.400 0.005 0.000 2.363 276 D HA 0.121 4.764 4.640 0.004 0.000 0.240 276 D C 1.391 177.695 176.300 0.007 0.000 1.236 276 D CA 0.194 54.196 54.000 0.004 0.000 0.927 276 D CB 0.467 41.268 40.800 0.001 0.000 1.150 276 D HN 0.547 nan 8.370 nan 0.000 0.458 277 E N 0.288 120.492 120.200 0.007 0.000 2.335 277 E HA -0.029 4.323 4.350 0.004 0.000 0.191 277 E C 0.250 176.854 176.600 0.007 0.000 1.077 277 E CA -0.157 56.247 56.400 0.006 0.000 1.010 277 E CB 0.291 29.995 29.700 0.006 0.000 1.141 277 E HN 0.268 nan 8.360 nan 0.000 0.452 278 D N 1.206 121.611 120.400 0.009 0.000 2.104 278 D HA -0.212 4.431 4.640 0.004 0.000 0.194 278 D C 1.823 178.128 176.300 0.008 0.000 0.994 278 D CA 0.711 54.718 54.000 0.011 0.000 0.830 278 D CB -0.063 40.746 40.800 0.015 0.000 0.959 278 D HN 0.218 nan 8.370 nan 0.000 0.452 279 L N 0.450 121.674 121.223 0.002 0.000 2.013 279 L HA -0.272 4.070 4.340 0.004 0.000 0.212 279 L C 2.212 179.077 176.870 -0.007 0.000 1.073 279 L CA 1.758 56.593 54.840 -0.008 0.000 0.753 279 L CB -0.432 41.616 42.059 -0.018 0.000 0.890 279 L HN 0.030 nan 8.230 nan 0.000 0.432 280 A N 0.168 122.986 122.820 -0.003 0.000 1.858 280 A HA -0.233 4.090 4.320 0.004 0.000 0.216 280 A C 2.158 179.746 177.584 0.006 0.000 1.190 280 A CA 1.631 53.668 52.037 -0.000 0.000 0.617 280 A CB -0.551 18.451 19.000 0.002 0.000 0.827 280 A HN 0.468 nan 8.150 nan 0.000 0.443 281 R N -0.239 120.267 120.500 0.009 0.000 2.103 281 R HA -0.129 4.213 4.340 0.004 0.000 0.242 281 R C 2.032 178.342 176.300 0.017 0.000 1.142 281 R CA 1.517 57.626 56.100 0.014 0.000 0.960 281 R CB -0.992 29.318 30.300 0.016 0.000 0.858 281 R HN 0.537 nan 8.270 nan 0.000 0.439 282 L N 0.739 121.971 121.223 0.015 0.000 2.093 282 L HA -0.123 4.219 4.340 0.004 0.000 0.208 282 L C 2.472 179.353 176.870 0.018 0.000 1.085 282 L CA 1.033 55.884 54.840 0.017 0.000 0.755 282 L CB -0.296 41.771 42.059 0.013 0.000 0.904 282 L HN 0.119 nan 8.230 nan 0.000 0.435 283 L N -0.588 120.642 121.223 0.012 0.000 2.209 283 L HA 0.095 4.438 4.340 0.004 0.000 0.207 283 L C 1.419 178.304 176.870 0.024 0.000 1.094 283 L CA -0.247 54.604 54.840 0.018 0.000 0.790 283 L CB -0.376 41.687 42.059 0.007 0.000 0.932 283 L HN 0.108 nan 8.230 nan 0.000 0.447 284 A N 1.058 123.890 122.820 0.020 0.000 2.524 284 A HA -0.016 4.307 4.320 0.004 0.000 0.250 284 A C 0.144 177.742 177.584 0.023 0.000 1.078 284 A CA -0.236 51.812 52.037 0.020 0.000 0.761 284 A CB -0.160 18.850 19.000 0.017 0.000 1.012 284 A HN 0.255 nan 8.150 nan 0.000 0.500 285 D N 0.000 120.414 120.400 0.023 0.000 6.856 285 D HA 0.000 4.642 4.640 0.004 0.000 0.175 285 D CA 0.000 54.014 54.000 0.023 0.000 0.868 285 D CB 0.000 40.813 40.800 0.021 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683