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 1eqn_1_D DATA FIRST_RESID 115 DATA SEQUENCE TLYQLXDGLN TFYQQSLQQP VATSARQYLE KRGLSHEVIA RFAIGFAPPG DATA SEQUENCE WDNVLKRFGG NPENRQSLID AGXLVTNDQG RSYDRFRERV XFPIRDKRGR DATA SEQUENCE VIGFGGRVLG NDTPKYLNSP ETDIFHKGRQ LYGLYEAQQD NAEPNRLLVV DATA SEQUENCE EGYXDVVALA QYGINYAVAS LGTSTTADHI QLLFRATNNV ICCYDGDRAG DATA SEQUENCE RDAAWRALET ALPYXTDGRQ LRFXFLPDGE DPDTLVRKEG KEAFEARXEQ DATA SEQUENCE AXPLSAFLFN SLXPQVDLST PDGRARLSTL ALPLISQVPG ETLRIYLRQE DATA SEQUENCE LGNKLGILDD SQLE 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 115 T HA 0.000 nan 4.350 nan 0.000 0.228 115 T C 0.000 174.697 174.700 -0.005 0.000 1.109 115 T CA 0.000 62.107 62.100 0.012 0.000 1.349 115 T CB 0.000 68.897 68.868 0.048 0.000 0.612 116 L N 4.102 125.283 121.223 -0.070 0.000 2.189 116 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 116 L C 1.613 178.441 176.870 -0.071 0.000 1.097 116 L CA 1.942 56.718 54.840 -0.107 0.000 0.764 116 L CB -0.680 41.266 42.059 -0.188 0.000 0.900 116 L HN 0.872 nan 8.230 nan 0.000 0.436 117 Y N -1.099 119.184 120.300 -0.030 0.000 2.153 117 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 117 Y C 2.699 178.571 175.900 -0.047 0.000 1.127 117 Y CA 1.016 59.088 58.100 -0.046 0.000 1.131 117 Y CB -0.038 38.398 38.460 -0.039 0.000 0.995 117 Y HN 0.204 nan 8.280 nan 0.000 0.505 118 Q N 0.528 120.416 119.800 0.146 0.000 2.061 118 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 118 Q C 0.742 176.765 176.000 0.038 0.000 0.984 118 Q CA 1.062 56.912 55.803 0.078 0.000 0.846 118 Q CB -0.300 28.480 28.738 0.070 0.000 0.902 118 Q HN 0.365 nan 8.270 nan 0.000 0.421 122 G N 1.297 110.075 108.800 -0.036 0.000 2.421 122 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 122 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 122 G C 1.491 176.311 174.900 -0.133 0.000 1.171 122 G CA 1.274 46.394 45.100 0.033 0.000 0.775 122 G HN 0.253 nan 8.290 nan 0.000 0.543 123 L N 1.229 122.106 121.223 -0.577 0.000 2.012 123 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 123 L C 2.566 179.149 176.870 -0.479 0.000 1.073 123 L CA 1.706 56.096 54.840 -0.750 0.000 0.748 123 L CB -0.787 40.786 42.059 -0.809 0.000 0.891 123 L HN 0.327 nan 8.230 nan 0.000 0.431 124 N N -0.917 117.806 118.700 0.038 0.000 2.104 124 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 124 N C 1.598 177.194 175.510 0.143 0.000 1.024 124 N CA 2.030 55.250 53.050 0.284 0.000 0.853 124 N CB 0.114 38.771 38.487 0.284 0.000 1.008 124 N HN 0.376 nan 8.380 nan 0.000 0.424 125 T N 0.707 115.321 114.554 0.099 0.000 2.701 125 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 125 T C 1.545 176.335 174.700 0.150 0.000 1.040 125 T CA 1.120 63.289 62.100 0.116 0.000 1.147 125 T CB -0.632 68.309 68.868 0.122 0.000 0.865 125 T HN 0.308 nan 8.240 nan 0.000 0.426 126 F N 1.448 121.397 119.950 -0.002 0.000 2.063 126 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 126 F C 2.002 177.832 175.800 0.050 0.000 1.109 126 F CA 1.167 59.167 58.000 -0.001 0.000 1.212 126 F CB -1.031 37.952 39.000 -0.029 0.000 0.973 126 F HN 0.311 nan 8.300 nan 0.000 0.480 127 Y N 0.024 120.195 120.300 -0.214 0.000 2.165 127 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 127 Y C 2.789 178.584 175.900 -0.175 0.000 1.155 127 Y CA 1.181 59.075 58.100 -0.344 0.000 1.164 127 Y CB -0.586 37.740 38.460 -0.223 0.000 0.978 127 Y HN 0.203 nan 8.280 nan 0.000 0.513 128 Q N -0.043 119.815 119.800 0.096 0.000 2.224 128 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 128 Q C 2.070 178.087 176.000 0.029 0.000 0.970 128 Q CA 1.174 57.012 55.803 0.058 0.000 0.865 128 Q CB 0.012 28.790 28.738 0.067 0.000 0.922 128 Q HN 0.635 nan 8.270 nan 0.000 0.445 129 Q N -0.643 119.172 119.800 0.025 0.000 2.062 129 Q HA -0.065 4.275 4.340 -0.000 0.000 0.196 129 Q C 2.205 178.205 176.000 0.001 0.000 0.967 129 Q CA 1.272 57.093 55.803 0.029 0.000 0.832 129 Q CB 0.077 28.860 28.738 0.075 0.000 0.899 129 Q HN 0.191 nan 8.270 nan 0.000 0.442 130 S N 1.536 117.197 115.700 -0.065 0.000 2.407 130 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 130 S C 1.796 176.411 174.600 0.024 0.000 1.036 130 S CA 0.876 59.051 58.200 -0.041 0.000 1.013 130 S CB -0.306 62.790 63.200 -0.173 0.000 0.820 130 S HN 0.327 nan 8.310 nan 0.000 0.476 131 L N 1.199 122.435 121.223 0.020 0.000 2.191 131 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 131 L C 2.082 178.904 176.870 -0.079 0.000 1.103 131 L CA 1.226 56.044 54.840 -0.038 0.000 0.769 131 L CB -0.264 41.778 42.059 -0.028 0.000 0.908 131 L HN 0.339 nan 8.230 nan 0.000 0.438 132 Q N -0.669 119.108 119.800 -0.037 0.000 2.331 132 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 132 Q C 0.746 176.729 176.000 -0.029 0.000 0.944 132 Q CA 0.415 56.202 55.803 -0.028 0.000 0.892 132 Q CB -0.056 28.681 28.738 -0.001 0.000 0.983 132 Q HN 0.489 nan 8.270 nan 0.000 0.482 133 Q N 0.941 120.726 119.800 -0.025 0.000 2.500 133 Q HA 0.081 4.421 4.340 -0.000 0.000 0.215 133 Q C -1.374 174.596 176.000 -0.050 0.000 1.062 133 Q CA -1.427 54.367 55.803 -0.016 0.000 0.996 133 Q CB -0.451 28.297 28.738 0.018 0.000 1.239 133 Q HN 0.024 nan 8.270 nan 0.000 0.578 134 P HA -0.100 nan 4.420 nan 0.000 0.219 134 P C 1.247 178.502 177.300 -0.074 0.000 1.150 134 P CA 1.220 64.290 63.100 -0.050 0.000 0.814 134 P CB 0.030 31.716 31.700 -0.024 0.000 0.787 135 V N -2.468 117.417 119.914 -0.048 0.000 3.078 135 V HA 0.071 4.191 4.120 -0.000 0.000 0.265 135 V C 2.010 177.979 176.094 -0.208 0.000 1.122 135 V CA 1.603 63.880 62.300 -0.040 0.000 1.141 135 V CB -1.865 30.002 31.823 0.073 0.000 0.735 135 V HN 0.052 nan 8.190 nan 0.000 0.498 136 A N -0.501 122.116 122.820 -0.338 0.000 2.387 136 A HA 0.240 4.560 4.320 -0.000 0.000 0.234 136 A C 1.892 179.198 177.584 -0.464 0.000 1.253 136 A CA 0.727 52.325 52.037 -0.733 0.000 0.894 136 A CB -0.613 18.033 19.000 -0.589 0.000 0.963 136 A HN 0.463 nan 8.150 nan 0.000 0.508 137 T N 0.550 114.944 114.554 -0.267 0.000 2.570 137 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 137 T C 2.269 176.870 174.700 -0.164 0.000 1.071 137 T CA 2.311 64.309 62.100 -0.169 0.000 1.172 137 T CB -0.285 68.520 68.868 -0.105 0.000 0.864 137 T HN 0.539 nan 8.240 nan 0.000 0.421 138 S N 1.434 117.037 115.700 -0.161 0.000 2.365 138 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 138 S C 2.543 177.080 174.600 -0.105 0.000 1.039 138 S CA 1.159 59.298 58.200 -0.102 0.000 1.033 138 S CB -0.800 62.353 63.200 -0.078 0.000 0.887 138 S HN 0.615 nan 8.310 nan 0.000 0.447 139 A N 1.945 124.606 122.820 -0.264 0.000 1.873 139 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 139 A C 2.185 179.718 177.584 -0.086 0.000 1.193 139 A CA 1.787 53.694 52.037 -0.217 0.000 0.629 139 A CB -0.621 17.964 19.000 -0.692 0.000 0.826 139 A HN 0.435 nan 8.150 nan 0.000 0.447 140 R N -1.172 119.231 120.500 -0.163 0.000 2.096 140 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 140 R C 2.568 178.831 176.300 -0.063 0.000 1.127 140 R CA 1.514 57.545 56.100 -0.115 0.000 0.968 140 R CB -0.296 29.928 30.300 -0.127 0.000 0.861 140 R HN 0.746 nan 8.270 nan 0.000 0.440 141 Q N -0.387 119.390 119.800 -0.038 0.000 2.084 141 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 141 Q C 1.827 177.848 176.000 0.035 0.000 0.978 141 Q CA 1.670 57.469 55.803 -0.005 0.000 0.844 141 Q CB -0.135 28.603 28.738 0.001 0.000 0.898 141 Q HN 0.327 nan 8.270 nan 0.000 0.426 142 Y N 1.154 121.429 120.300 -0.043 0.000 2.049 142 Y HA -0.288 4.262 4.550 -0.000 0.000 0.277 142 Y C 1.853 177.752 175.900 -0.001 0.000 1.143 142 Y CA 1.891 59.982 58.100 -0.014 0.000 1.115 142 Y CB -0.742 37.716 38.460 -0.003 0.000 0.975 142 Y HN 0.076 nan 8.280 nan 0.000 0.487 143 L N 0.181 121.219 121.223 -0.308 0.000 2.043 143 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 143 L C 2.676 179.398 176.870 -0.247 0.000 1.075 143 L CA 1.877 56.497 54.840 -0.367 0.000 0.752 143 L CB -0.764 41.195 42.059 -0.168 0.000 0.891 143 L HN 0.300 nan 8.230 nan 0.000 0.432 144 E N 0.839 120.951 120.200 -0.146 0.000 2.085 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 144 E C 2.323 178.874 176.600 -0.082 0.000 0.994 144 E CA 2.027 58.376 56.400 -0.085 0.000 0.801 144 E CB 0.036 29.709 29.700 -0.045 0.000 0.743 144 E HN 0.514 nan 8.360 nan 0.000 0.453 145 K N 1.000 121.345 120.400 -0.093 0.000 2.555 145 K HA -0.021 4.299 4.320 -0.000 0.000 0.193 145 K C 1.583 178.124 176.600 -0.098 0.000 1.032 145 K CA 0.649 56.898 56.287 -0.063 0.000 1.004 145 K CB -0.255 32.238 32.500 -0.012 0.000 0.804 145 K HN -0.076 nan 8.250 nan 0.000 0.496 146 R N -0.621 119.767 120.500 -0.186 0.000 2.507 146 R HA 0.182 4.522 4.340 -0.000 0.000 0.298 146 R C 1.016 177.266 176.300 -0.084 0.000 0.999 146 R CA -0.006 55.991 56.100 -0.171 0.000 1.082 146 R CB -0.527 29.574 30.300 -0.331 0.000 1.246 146 R HN 0.536 nan 8.270 nan 0.000 0.553 147 G N 1.756 110.518 108.800 -0.064 0.000 2.321 147 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 147 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 147 G C 0.038 174.917 174.900 -0.036 0.000 1.018 147 G CA 0.210 45.289 45.100 -0.036 0.000 0.855 147 G HN 0.290 nan 8.290 nan 0.000 0.507 148 L N 1.825 123.014 121.223 -0.055 0.000 2.268 148 L HA 0.364 4.704 4.340 -0.000 0.000 0.289 148 L C 1.414 178.272 176.870 -0.020 0.000 1.064 148 L CA -0.168 54.650 54.840 -0.036 0.000 0.824 148 L CB 0.843 42.866 42.059 -0.059 0.000 1.202 148 L HN 0.441 nan 8.230 nan 0.000 0.433 149 S N 0.565 116.275 115.700 0.016 0.000 2.580 149 S HA -0.017 4.453 4.470 -0.000 0.000 0.266 149 S C 1.080 175.732 174.600 0.086 0.000 1.354 149 S CA -0.219 58.029 58.200 0.080 0.000 1.008 149 S CB 0.698 63.932 63.200 0.057 0.000 0.898 149 S HN 0.576 nan 8.310 nan 0.000 0.555 150 H N 1.107 120.173 119.070 -0.007 0.000 2.421 150 H HA 0.081 4.637 4.556 -0.000 0.000 0.298 150 H C 2.592 177.929 175.328 0.015 0.000 1.087 150 H CA 2.018 58.066 56.048 0.001 0.000 1.330 150 H CB -1.038 28.719 29.762 -0.008 0.000 1.388 150 H HN 0.912 nan 8.280 nan 0.000 0.526 151 E N 0.775 121.059 120.200 0.140 0.000 2.038 151 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 151 E C 2.498 179.151 176.600 0.089 0.000 1.000 151 E CA 1.789 58.239 56.400 0.084 0.000 0.803 151 E CB -1.126 28.607 29.700 0.054 0.000 0.750 151 E HN 0.277 nan 8.360 nan 0.000 0.448 152 V N 1.156 121.140 119.914 0.117 0.000 2.307 152 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 152 V C 2.638 178.886 176.094 0.258 0.000 1.045 152 V CA 1.672 64.103 62.300 0.217 0.000 1.024 152 V CB -0.541 31.395 31.823 0.188 0.000 0.651 152 V HN 0.570 nan 8.190 nan 0.000 0.449 153 I N 0.985 121.626 120.570 0.118 0.000 2.145 153 I HA -0.301 3.869 4.170 -0.000 0.000 0.244 153 I C 2.688 178.862 176.117 0.095 0.000 1.075 153 I CA 2.294 63.634 61.300 0.066 0.000 1.332 153 I CB -1.710 36.252 38.000 -0.063 0.000 1.033 153 I HN 0.347 nan 8.210 nan 0.000 0.410 154 A N 0.620 123.482 122.820 0.070 0.000 1.898 154 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 154 A C 2.515 180.117 177.584 0.030 0.000 1.181 154 A CA 1.549 53.615 52.037 0.047 0.000 0.620 154 A CB -0.677 18.345 19.000 0.037 0.000 0.819 154 A HN 0.359 nan 8.150 nan 0.000 0.442 155 R N -1.587 118.922 120.500 0.016 0.000 2.139 155 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 155 R C 0.643 176.733 176.300 -0.350 0.000 1.145 155 R CA 1.984 57.980 56.100 -0.174 0.000 0.976 155 R CB -0.307 29.859 30.300 -0.224 0.000 0.866 155 R HN 0.500 nan 8.270 nan 0.000 0.449 156 F N -0.731 119.245 119.950 0.042 0.000 2.661 156 F HA 0.422 4.949 4.527 -0.000 0.000 0.306 156 F C 0.866 176.684 175.800 0.030 0.000 1.094 156 F CA 0.148 58.184 58.000 0.060 0.000 1.254 156 F CB 0.781 39.876 39.000 0.158 0.000 1.040 156 F HN 0.087 nan 8.300 nan 0.000 0.562 157 A N 0.857 123.753 122.820 0.127 0.000 2.832 157 A HA -0.275 4.045 4.320 -0.000 0.000 0.280 157 A C 0.523 178.138 177.584 0.053 0.000 1.464 157 A CA 0.223 52.302 52.037 0.071 0.000 0.804 157 A CB -2.757 16.270 19.000 0.045 0.000 1.020 157 A HN 0.380 nan 8.150 nan 0.000 0.563 158 I N -0.320 120.262 120.570 0.019 0.000 2.752 158 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 158 I C 1.341 177.397 176.117 -0.102 0.000 1.197 158 I CA 1.193 62.401 61.300 -0.152 0.000 1.432 158 I CB 0.638 38.476 38.000 -0.270 0.000 1.359 158 I HN 0.530 nan 8.210 nan 0.000 0.571 159 G N 5.555 114.285 108.800 -0.117 0.000 3.211 159 G HA2 0.676 4.636 3.960 -0.000 0.000 0.262 159 G HA3 0.676 4.636 3.960 -0.000 0.000 0.262 159 G C -1.789 173.089 174.900 -0.036 0.000 1.352 159 G CA -0.371 44.714 45.100 -0.025 0.000 1.004 159 G HN 0.406 nan 8.290 nan 0.000 0.559 160 F N 0.162 119.989 119.950 -0.205 0.000 2.574 160 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 160 F C -0.279 175.349 175.800 -0.286 0.000 1.130 160 F CA -1.088 56.766 58.000 -0.244 0.000 0.936 160 F CB 1.911 40.813 39.000 -0.163 0.000 1.219 160 F HN 0.676 nan 8.300 nan 0.000 0.445 161 A N 7.515 129.681 122.820 -1.089 0.000 2.260 161 A HA 0.684 5.004 4.320 -0.000 0.000 0.312 161 A C -2.753 174.252 177.584 -0.965 0.000 1.321 161 A CA -1.703 49.872 52.037 -0.770 0.000 0.928 161 A CB -0.248 18.359 19.000 -0.655 0.000 1.158 161 A HN 0.486 nan 8.150 nan 0.000 0.542 162 P HA 0.165 nan 4.420 nan 0.000 0.271 162 P C -2.402 174.852 177.300 -0.077 0.000 1.233 162 P CA -0.841 62.188 63.100 -0.119 0.000 0.789 162 P CB 0.012 31.800 31.700 0.147 0.000 0.951 163 P HA 0.247 nan 4.420 nan 0.000 0.273 163 P C 0.059 177.318 177.300 -0.068 0.000 1.250 163 P CA 0.501 63.572 63.100 -0.047 0.000 0.793 163 P CB 0.265 31.951 31.700 -0.024 0.000 1.011 164 G N 0.374 109.046 108.800 -0.213 0.000 2.662 164 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 164 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 164 G C -1.141 173.684 174.900 -0.126 0.000 1.271 164 G CA -0.377 44.543 45.100 -0.300 0.000 0.816 164 G HN 0.571 nan 8.290 nan 0.000 0.608 165 W N 0.371 121.726 121.300 0.092 0.000 1.658 165 W HA 0.620 5.280 4.660 -0.000 0.000 0.325 165 W C 0.268 176.877 176.519 0.151 0.000 0.833 165 W CA -0.970 56.462 57.345 0.145 0.000 2.665 165 W CB -0.486 29.074 29.460 0.166 0.000 1.615 165 W HN 0.706 nan 8.180 nan 0.000 0.589 166 D N -2.349 118.276 120.400 0.375 0.000 2.530 166 D HA -0.027 4.613 4.640 -0.000 0.000 0.290 166 D C 0.958 177.347 176.300 0.148 0.000 1.398 166 D CA -0.137 54.013 54.000 0.251 0.000 0.848 166 D CB -0.878 40.061 40.800 0.232 0.000 1.279 166 D HN -0.113 nan 8.370 nan 0.000 0.483 167 N N 0.914 119.712 118.700 0.163 0.000 2.104 167 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 167 N C 1.670 177.145 175.510 -0.058 0.000 1.024 167 N CA 1.362 54.461 53.050 0.083 0.000 0.853 167 N CB 0.281 38.940 38.487 0.286 0.000 1.008 167 N HN 0.146 nan 8.380 nan 0.000 0.424 168 V N 1.117 121.083 119.914 0.087 0.000 2.426 168 V HA -0.055 4.065 4.120 -0.000 0.000 0.242 168 V C 2.277 178.458 176.094 0.144 0.000 1.036 168 V CA 0.417 62.805 62.300 0.146 0.000 1.044 168 V CB -0.453 31.480 31.823 0.183 0.000 0.688 168 V HN 0.127 nan 8.190 nan 0.000 0.462 169 L N 0.458 121.748 121.223 0.112 0.000 2.197 169 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 169 L C 2.204 179.095 176.870 0.035 0.000 1.095 169 L CA 2.089 56.978 54.840 0.081 0.000 0.764 169 L CB -0.608 41.503 42.059 0.087 0.000 0.897 169 L HN 0.224 nan 8.230 nan 0.000 0.436 170 K N -1.097 119.300 120.400 -0.005 0.000 2.128 170 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 170 K C 1.969 178.454 176.600 -0.191 0.000 1.050 170 K CA 0.683 56.926 56.287 -0.073 0.000 0.966 170 K CB 0.101 32.562 32.500 -0.065 0.000 0.759 170 K HN 0.321 nan 8.250 nan 0.000 0.454 171 R N -0.971 119.320 120.500 -0.348 0.000 2.297 171 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 171 R C 0.754 176.452 176.300 -1.002 0.000 0.943 171 R CA 0.593 56.245 56.100 -0.747 0.000 1.038 171 R CB 0.348 29.956 30.300 -1.154 0.000 0.957 171 R HN 0.187 nan 8.270 nan 0.000 0.484 172 F N -2.309 117.562 119.950 -0.133 0.000 2.764 172 F HA 0.261 4.788 4.527 -0.000 0.000 0.342 172 F C 1.982 177.745 175.800 -0.061 0.000 0.873 172 F CA -0.286 57.657 58.000 -0.095 0.000 1.086 172 F CB -0.210 38.728 39.000 -0.102 0.000 0.937 172 F HN -0.090 nan 8.300 nan 0.000 0.623 173 G N 0.649 109.522 108.800 0.121 0.000 2.807 173 G HA2 0.114 4.074 3.960 -0.000 0.000 0.207 173 G HA3 0.114 4.074 3.960 -0.000 0.000 0.207 173 G C 1.691 176.608 174.900 0.027 0.000 1.151 173 G CA 0.726 45.865 45.100 0.066 0.000 0.800 173 G HN 0.458 nan 8.290 nan 0.000 0.523 174 G N 0.990 109.794 108.800 0.006 0.000 2.628 174 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 174 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 174 G C 0.920 175.821 174.900 0.002 0.000 1.240 174 G CA 0.673 45.767 45.100 -0.009 0.000 0.792 174 G HN 0.577 nan 8.290 nan 0.000 0.593 175 N N 1.099 119.805 118.700 0.009 0.000 2.497 175 N HA 0.257 4.997 4.740 -0.000 0.000 0.268 175 N C -1.488 174.030 175.510 0.013 0.000 1.171 175 N CA -1.376 51.680 53.050 0.010 0.000 0.948 175 N CB 1.641 40.135 38.487 0.012 0.000 1.069 175 N HN -0.139 nan 8.380 nan 0.000 0.460 176 P HA -0.152 nan 4.420 nan 0.000 0.216 176 P C 0.881 178.186 177.300 0.008 0.000 1.150 176 P CA 1.888 64.993 63.100 0.008 0.000 0.843 176 P CB 0.115 31.818 31.700 0.005 0.000 0.787 177 E N -0.400 119.805 120.200 0.008 0.000 2.152 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 177 E C 1.748 178.352 176.600 0.008 0.000 0.983 177 E CA 1.418 57.822 56.400 0.006 0.000 0.818 177 E CB -1.635 28.068 29.700 0.005 0.000 0.758 177 E HN 0.319 nan 8.360 nan 0.000 0.467 178 N N -0.149 118.559 118.700 0.014 0.000 2.216 178 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 178 N C 1.775 177.298 175.510 0.021 0.000 1.017 178 N CA 1.220 54.283 53.050 0.021 0.000 0.861 178 N CB -0.283 38.228 38.487 0.040 0.000 0.986 178 N HN 0.455 nan 8.380 nan 0.000 0.428 179 R N 0.487 120.999 120.500 0.021 0.000 2.096 179 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 179 R C 1.929 178.234 176.300 0.008 0.000 1.127 179 R CA 1.297 57.408 56.100 0.018 0.000 0.968 179 R CB 0.069 30.379 30.300 0.016 0.000 0.861 179 R HN 0.149 nan 8.270 nan 0.000 0.440 180 Q N 0.429 120.232 119.800 0.006 0.000 1.946 180 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 180 Q C 1.981 177.982 176.000 0.001 0.000 0.979 180 Q CA 2.619 58.423 55.803 0.002 0.000 0.834 180 Q CB -0.370 28.369 28.738 0.001 0.000 0.899 180 Q HN 0.352 nan 8.270 nan 0.000 0.431 181 S N 0.086 115.784 115.700 -0.003 0.000 2.409 181 S HA -0.240 4.230 4.470 -0.000 0.000 0.237 181 S C 1.944 176.540 174.600 -0.007 0.000 1.060 181 S CA 1.743 59.937 58.200 -0.011 0.000 1.052 181 S CB -0.813 62.376 63.200 -0.019 0.000 0.871 181 S HN 0.453 nan 8.310 nan 0.000 0.465 182 L N 0.141 121.362 121.223 -0.002 0.000 2.179 182 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 182 L C 2.588 179.466 176.870 0.014 0.000 1.096 182 L CA 0.858 55.699 54.840 0.001 0.000 0.779 182 L CB -0.331 41.726 42.059 -0.003 0.000 0.922 182 L HN 0.339 nan 8.230 nan 0.000 0.443 183 I N -0.276 120.298 120.570 0.006 0.000 2.353 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 183 I C 1.875 178.002 176.117 0.016 0.000 1.119 183 I CA 1.049 62.349 61.300 0.001 0.000 1.417 183 I CB -0.158 37.836 38.000 -0.010 0.000 1.078 183 I HN 0.280 nan 8.210 nan 0.000 0.421 184 D N 1.124 121.533 120.400 0.016 0.000 2.149 184 D HA -0.072 4.567 4.640 -0.000 0.000 0.201 184 D C 2.120 178.446 176.300 0.044 0.000 0.972 184 D CA 1.179 55.194 54.000 0.024 0.000 0.835 184 D CB -0.002 40.805 40.800 0.011 0.000 0.966 184 D HN 0.278 nan 8.370 nan 0.000 0.476 185 A N 0.554 123.400 122.820 0.043 0.000 2.216 185 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 185 A C 1.336 178.994 177.584 0.123 0.000 1.160 185 A CA 1.233 53.313 52.037 0.071 0.000 0.725 185 A CB -0.536 18.489 19.000 0.042 0.000 0.784 185 A HN 0.332 nan 8.150 nan 0.000 0.472 189 V N -0.527 119.182 119.914 -0.341 0.000 3.114 189 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 189 V C -0.734 175.179 176.094 -0.302 0.000 1.168 189 V CA -0.595 61.491 62.300 -0.356 0.000 1.015 189 V CB 2.409 33.926 31.823 -0.511 0.000 1.050 189 V HN 0.753 nan 8.190 nan 0.000 0.433 190 T N 2.942 117.432 114.554 -0.107 0.000 2.815 190 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 190 T C -0.056 174.689 174.700 0.075 0.000 1.000 190 T CA -0.523 61.583 62.100 0.010 0.000 0.958 190 T CB 0.821 69.689 68.868 0.001 0.000 0.944 190 T HN 0.950 nan 8.240 nan 0.000 0.442 191 N N 2.175 120.967 118.700 0.153 0.000 2.290 191 N HA 0.264 5.004 4.740 -0.000 0.000 0.269 191 N C 1.339 176.868 175.510 0.033 0.000 1.295 191 N CA 0.330 53.442 53.050 0.104 0.000 0.932 191 N CB -0.260 38.252 38.487 0.042 0.000 1.128 191 N HN 0.445 nan 8.380 nan 0.000 0.532 192 D N -1.509 118.896 120.400 0.009 0.000 2.097 192 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 192 D C 1.457 177.752 176.300 -0.009 0.000 0.989 192 D CA 1.612 55.611 54.000 -0.001 0.000 0.827 192 D CB -0.889 39.905 40.800 -0.009 0.000 0.966 192 D HN 0.775 nan 8.370 nan 0.000 0.456 193 Q N -0.009 119.778 119.800 -0.022 0.000 2.541 193 Q HA 0.197 4.537 4.340 -0.000 0.000 0.215 193 Q C 1.060 177.049 176.000 -0.018 0.000 0.977 193 Q CA 0.673 56.460 55.803 -0.026 0.000 0.934 193 Q CB -0.771 27.939 28.738 -0.046 0.000 0.988 193 Q HN 0.711 nan 8.270 nan 0.000 0.521 194 G N 1.534 110.330 108.800 -0.007 0.000 2.502 194 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 194 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 194 G C -0.722 174.176 174.900 -0.003 0.000 1.021 194 G CA 0.525 45.624 45.100 -0.001 0.000 1.333 194 G HN 0.468 nan 8.290 nan 0.000 0.508 195 R N 0.502 121.008 120.500 0.010 0.000 2.633 195 R HA 0.474 4.814 4.340 -0.000 0.000 0.256 195 R C -0.168 176.172 176.300 0.067 0.000 1.131 195 R CA -0.341 55.767 56.100 0.013 0.000 0.994 195 R CB 0.773 31.056 30.300 -0.028 0.000 1.261 195 R HN 0.349 nan 8.270 nan 0.000 0.446 196 S N 2.637 118.371 115.700 0.058 0.000 2.672 196 S HA 0.645 5.115 4.470 -0.000 0.000 0.276 196 S C -1.180 173.513 174.600 0.156 0.000 1.207 196 S CA -0.385 57.852 58.200 0.061 0.000 1.002 196 S CB 0.844 64.048 63.200 0.006 0.000 0.998 196 S HN 0.517 nan 8.310 nan 0.000 0.542 197 Y N -2.009 118.273 120.300 -0.030 0.000 2.677 197 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 197 Y C -1.503 174.450 175.900 0.088 0.000 1.196 197 Y CA -1.539 56.564 58.100 0.005 0.000 1.059 197 Y CB -0.032 38.352 38.460 -0.126 0.000 1.315 197 Y HN 0.376 nan 8.280 nan 0.000 0.455 198 D N 1.310 121.866 120.400 0.260 0.000 2.472 198 D HA 0.144 4.784 4.640 -0.000 0.000 0.237 198 D C 0.724 177.099 176.300 0.125 0.000 1.141 198 D CA 0.205 54.326 54.000 0.202 0.000 0.875 198 D CB 1.093 42.076 40.800 0.305 0.000 1.192 198 D HN 0.622 nan 8.370 nan 0.000 0.450 199 R N 1.713 122.257 120.500 0.074 0.000 2.105 199 R HA 0.143 4.483 4.340 -0.000 0.000 0.214 199 R C -0.138 176.118 176.300 -0.074 0.000 1.091 199 R CA 0.607 56.688 56.100 -0.031 0.000 1.007 199 R CB -0.022 30.248 30.300 -0.049 0.000 0.912 199 R HN 0.348 nan 8.270 nan 0.000 0.450 200 F N 2.185 122.138 119.950 0.005 0.000 2.375 200 F HA 0.446 4.973 4.527 -0.000 0.000 0.362 200 F C -0.049 175.705 175.800 -0.077 0.000 1.129 200 F CA -0.303 57.659 58.000 -0.064 0.000 1.154 200 F CB 0.826 39.724 39.000 -0.170 0.000 1.205 200 F HN -0.203 nan 8.300 nan 0.000 0.513 201 R N 1.767 122.277 120.500 0.017 0.000 2.628 201 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 201 R C -0.469 175.740 176.300 -0.151 0.000 0.980 201 R CA -1.170 54.904 56.100 -0.043 0.000 0.891 201 R CB 1.658 31.977 30.300 0.031 0.000 1.188 201 R HN 0.583 nan 8.270 nan 0.000 0.450 202 E N 1.425 121.452 120.200 -0.287 0.000 2.228 202 E HA -0.268 4.082 4.350 -0.000 0.000 0.213 202 E C -1.028 175.431 176.600 -0.235 0.000 1.282 202 E CA 0.854 57.090 56.400 -0.273 0.000 0.707 202 E CB -0.759 28.909 29.700 -0.054 0.000 1.150 202 E HN 0.424 nan 8.360 nan 0.000 0.362 203 R N -0.598 119.652 120.500 -0.416 0.000 2.621 203 R HA 0.494 4.834 4.340 -0.000 0.000 0.284 203 R C -0.114 176.069 176.300 -0.195 0.000 0.998 203 R CA -0.941 55.047 56.100 -0.186 0.000 0.895 203 R CB 1.856 32.114 30.300 -0.070 0.000 1.195 203 R HN -0.084 nan 8.270 nan 0.000 0.450 207 P HA 0.417 nan 4.420 nan 0.000 0.274 207 P C -0.484 176.744 177.300 -0.120 0.000 1.231 207 P CA -0.093 62.857 63.100 -0.250 0.000 0.790 207 P CB 1.804 33.369 31.700 -0.226 0.000 0.951 208 I N 2.761 123.126 120.570 -0.341 0.000 2.362 208 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 208 I C 0.771 176.709 176.117 -0.298 0.000 0.994 208 I CA -0.646 60.547 61.300 -0.178 0.000 1.158 208 I CB 1.484 39.376 38.000 -0.181 0.000 1.315 208 I HN 0.145 nan 8.210 nan 0.000 0.451 209 R N 3.800 124.146 120.500 -0.257 0.000 2.637 209 R HA 0.381 4.721 4.340 -0.000 0.000 0.291 209 R C -0.807 175.344 176.300 -0.248 0.000 0.963 209 R CA -0.939 54.946 56.100 -0.359 0.000 0.901 209 R CB 1.839 31.763 30.300 -0.626 0.000 1.160 209 R HN 0.635 nan 8.270 nan 0.000 0.457 210 D N 1.151 121.421 120.400 -0.216 0.000 2.425 210 D HA -0.026 4.614 4.640 -0.000 0.000 0.274 210 D C 0.520 176.797 176.300 -0.038 0.000 1.242 210 D CA -0.481 53.475 54.000 -0.072 0.000 1.060 210 D CB 0.468 41.247 40.800 -0.036 0.000 1.112 210 D HN 0.509 nan 8.370 nan 0.000 0.561 211 K N -1.353 119.075 120.400 0.046 0.000 2.555 211 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 211 K C 1.340 177.994 176.600 0.090 0.000 1.032 211 K CA 0.351 56.710 56.287 0.121 0.000 1.004 211 K CB 0.084 32.630 32.500 0.076 0.000 0.804 211 K HN 0.053 nan 8.250 nan 0.000 0.496 212 R N 0.136 120.616 120.500 -0.033 0.000 2.280 212 R HA 0.087 4.427 4.340 -0.000 0.000 0.195 212 R C 1.092 177.305 176.300 -0.145 0.000 0.935 212 R CA 0.852 56.904 56.100 -0.080 0.000 1.033 212 R CB 0.380 30.582 30.300 -0.164 0.000 0.964 212 R HN 0.582 nan 8.270 nan 0.000 0.489 213 G N 2.251 110.837 108.800 -0.356 0.000 2.179 213 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 213 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 213 G C -0.001 174.548 174.900 -0.584 0.000 0.977 213 G CA 0.467 45.052 45.100 -0.858 0.000 0.641 213 G HN 0.442 nan 8.290 nan 0.000 0.533 214 R N 0.339 120.582 120.500 -0.428 0.000 2.265 214 R HA 0.620 4.960 4.340 -0.000 0.000 0.314 214 R C 0.244 176.338 176.300 -0.342 0.000 1.053 214 R CA -0.845 55.030 56.100 -0.375 0.000 0.931 214 R CB 1.677 31.692 30.300 -0.474 0.000 1.024 214 R HN 0.068 nan 8.270 nan 0.000 0.457 215 V N 5.307 125.048 119.914 -0.289 0.000 2.694 215 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 215 V C 1.442 177.402 176.094 -0.223 0.000 1.054 215 V CA 0.667 62.775 62.300 -0.321 0.000 1.161 215 V CB 0.161 31.788 31.823 -0.327 0.000 0.916 215 V HN 0.953 nan 8.190 nan 0.000 0.490 216 I N 1.106 121.485 120.570 -0.318 0.000 4.557 216 I HA 0.722 4.892 4.170 -0.000 0.000 0.333 216 I C 0.574 176.349 176.117 -0.569 0.000 1.332 216 I CA 0.198 61.374 61.300 -0.207 0.000 1.240 216 I CB 0.851 38.844 38.000 -0.013 0.000 1.312 216 I HN 0.669 nan 8.210 nan 0.000 0.457 217 G N 0.756 109.045 108.800 -0.852 0.000 2.506 217 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 217 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 217 G C -2.037 172.304 174.900 -0.932 0.000 1.425 217 G CA -0.519 44.000 45.100 -0.969 0.000 0.788 217 G HN 0.020 nan 8.290 nan 0.000 0.490 218 F N -0.837 118.919 119.950 -0.323 0.000 2.613 218 F HA 0.765 5.292 4.527 -0.000 0.000 0.314 218 F C 0.537 176.294 175.800 -0.073 0.000 1.075 218 F CA -0.459 57.391 58.000 -0.250 0.000 0.945 218 F CB 2.983 41.694 39.000 -0.483 0.000 1.310 218 F HN 0.773 nan 8.300 nan 0.000 0.467 219 G N 0.080 108.985 108.800 0.176 0.000 2.723 219 G HA2 0.569 4.529 3.960 -0.000 0.000 0.295 219 G HA3 0.569 4.529 3.960 -0.000 0.000 0.295 219 G C -1.307 173.790 174.900 0.328 0.000 1.464 219 G CA -0.852 44.401 45.100 0.255 0.000 1.012 219 G HN 0.920 nan 8.290 nan 0.000 0.522 220 G N 1.105 110.213 108.800 0.515 0.000 2.609 220 G HA2 0.600 4.560 3.960 -0.000 0.000 0.308 220 G HA3 0.600 4.560 3.960 -0.000 0.000 0.308 220 G C -0.562 174.509 174.900 0.285 0.000 1.369 220 G CA -0.831 44.518 45.100 0.415 0.000 0.958 220 G HN 0.721 nan 8.290 nan 0.000 0.499 221 R N 2.352 122.980 120.500 0.214 0.000 2.474 221 R HA 0.617 4.957 4.340 -0.000 0.000 0.295 221 R C -0.306 175.907 176.300 -0.145 0.000 0.980 221 R CA -0.498 55.521 56.100 -0.135 0.000 0.934 221 R CB 1.416 31.571 30.300 -0.242 0.000 1.101 221 R HN 0.283 nan 8.270 nan 0.000 0.469 222 V N 5.289 125.058 119.914 -0.242 0.000 3.003 222 V HA 0.057 4.177 4.120 -0.000 0.000 0.305 222 V C 1.436 177.384 176.094 -0.242 0.000 1.078 222 V CA -0.224 61.965 62.300 -0.185 0.000 1.083 222 V CB 1.388 33.114 31.823 -0.162 0.000 1.039 222 V HN 0.841 nan 8.190 nan 0.000 0.481 223 L N 1.265 122.392 121.223 -0.161 0.000 2.416 223 L HA 0.259 4.599 4.340 -0.000 0.000 0.216 223 L C 1.454 178.226 176.870 -0.164 0.000 1.098 223 L CA 0.958 55.683 54.840 -0.193 0.000 0.840 223 L CB -0.145 41.885 42.059 -0.047 0.000 0.981 223 L HN 0.872 nan 8.230 nan 0.000 0.462 224 G N -1.350 107.378 108.800 -0.119 0.000 2.782 224 G HA2 0.250 4.210 3.960 -0.000 0.000 0.201 224 G HA3 0.250 4.210 3.960 -0.000 0.000 0.201 224 G C 0.374 175.217 174.900 -0.096 0.000 1.374 224 G CA 0.357 45.404 45.100 -0.089 0.000 1.039 224 G HN 0.124 nan 8.290 nan 0.000 0.576 225 N N -0.792 117.868 118.700 -0.066 0.000 2.238 225 N HA 0.486 5.226 4.740 -0.000 0.000 0.222 225 N C 0.609 176.090 175.510 -0.048 0.000 1.133 225 N CA 0.904 53.920 53.050 -0.056 0.000 0.854 225 N CB -0.645 37.820 38.487 -0.036 0.000 1.041 225 N HN 0.975 nan 8.380 nan 0.000 0.510 226 D N -0.751 119.616 120.400 -0.055 0.000 2.364 226 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 226 D C 0.456 176.728 176.300 -0.047 0.000 1.221 226 D CA 1.057 55.030 54.000 -0.045 0.000 0.891 226 D CB 0.476 41.248 40.800 -0.047 0.000 1.190 226 D HN 0.413 nan 8.370 nan 0.000 0.449 227 T N -0.145 114.389 114.554 -0.033 0.000 2.876 227 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 227 T C -2.684 171.999 174.700 -0.029 0.000 1.014 227 T CA -1.040 61.045 62.100 -0.026 0.000 0.986 227 T CB 1.345 70.206 68.868 -0.011 0.000 1.021 227 T HN 0.420 nan 8.240 nan 0.000 0.458 228 P HA 0.396 nan 4.420 nan 0.000 0.279 228 P C 0.767 178.046 177.300 -0.035 0.000 1.239 228 P CA -0.721 62.371 63.100 -0.014 0.000 0.789 228 P CB 1.029 32.734 31.700 0.008 0.000 0.933 229 K N 1.344 121.726 120.400 -0.029 0.000 2.000 229 K HA -0.165 4.155 4.320 -0.000 0.000 0.218 229 K C -0.016 176.424 176.600 -0.267 0.000 1.053 229 K CA 1.567 57.766 56.287 -0.146 0.000 0.946 229 K CB -0.267 32.191 32.500 -0.071 0.000 0.723 229 K HN 0.436 nan 8.250 nan 0.000 0.446 230 Y N -0.613 119.688 120.300 0.002 0.000 2.419 230 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 230 Y C -0.477 175.457 175.900 0.057 0.000 1.162 230 Y CA -1.067 57.064 58.100 0.052 0.000 1.174 230 Y CB 1.467 39.934 38.460 0.012 0.000 1.228 230 Y HN 0.015 nan 8.280 nan 0.000 0.473 231 L N 3.298 124.686 121.223 0.275 0.000 2.464 231 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 231 L C -1.676 175.435 176.870 0.403 0.000 0.965 231 L CA -0.603 54.343 54.840 0.176 0.000 0.833 231 L CB 1.596 43.574 42.059 -0.135 0.000 1.296 231 L HN 0.642 nan 8.230 nan 0.000 0.405 232 N N 2.359 121.273 118.700 0.357 0.000 2.314 232 N HA 0.458 5.198 4.740 -0.000 0.000 0.304 232 N C -0.851 174.949 175.510 0.484 0.000 1.073 232 N CA -0.651 52.672 53.050 0.454 0.000 0.822 232 N CB 2.050 40.752 38.487 0.358 0.000 1.280 232 N HN 0.571 nan 8.380 nan 0.000 0.489 233 S N 2.199 118.217 115.700 0.530 0.000 2.568 233 S HA 0.175 4.645 4.470 -0.000 0.000 0.282 233 S C -1.864 172.991 174.600 0.425 0.000 1.338 233 S CA -0.552 57.925 58.200 0.462 0.000 1.045 233 S CB 0.253 63.644 63.200 0.318 0.000 0.873 233 S HN 0.467 nan 8.310 nan 0.000 0.516 234 P HA 0.166 nan 4.420 nan 0.000 0.275 234 P C -0.747 176.683 177.300 0.216 0.000 1.266 234 P CA -0.544 62.684 63.100 0.213 0.000 0.793 234 P CB 0.469 32.256 31.700 0.144 0.000 1.074 235 E N 0.116 120.350 120.200 0.056 0.000 2.217 235 E HA 0.158 4.508 4.350 -0.000 0.000 0.279 235 E C 0.667 177.258 176.600 -0.016 0.000 1.068 235 E CA 0.056 56.407 56.400 -0.082 0.000 0.882 235 E CB 0.352 29.986 29.700 -0.110 0.000 1.039 235 E HN 0.481 nan 8.360 nan 0.000 0.418 236 T N -0.463 114.097 114.554 0.009 0.000 2.920 236 T HA 0.193 4.543 4.350 -0.000 0.000 0.292 236 T C 0.377 174.960 174.700 -0.195 0.000 1.093 236 T CA -0.729 61.353 62.100 -0.030 0.000 0.944 236 T CB 0.562 69.443 68.868 0.022 0.000 1.605 236 T HN 0.095 nan 8.240 nan 0.000 0.590 237 D N 0.092 120.403 120.400 -0.147 0.000 2.706 237 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 237 D C 0.742 176.936 176.300 -0.178 0.000 1.231 237 D CA 0.048 53.962 54.000 -0.144 0.000 0.828 237 D CB -0.600 40.169 40.800 -0.051 0.000 1.015 237 D HN 0.616 nan 8.370 nan 0.000 0.484 238 I N -5.436 115.010 120.570 -0.206 0.000 4.811 238 I HA 0.308 4.478 4.170 -0.000 0.000 0.388 238 I C -0.568 175.596 176.117 0.080 0.000 1.133 238 I CA -0.469 60.757 61.300 -0.124 0.000 1.400 238 I CB 0.518 38.225 38.000 -0.488 0.000 2.153 238 I HN -0.186 nan 8.210 nan 0.000 0.695 239 F N 4.391 124.171 119.950 -0.284 0.000 2.716 239 F HA 0.579 5.106 4.527 -0.000 0.000 0.354 239 F C -1.230 174.371 175.800 -0.332 0.000 1.168 239 F CA -0.755 57.125 58.000 -0.199 0.000 1.045 239 F CB 0.839 39.781 39.000 -0.098 0.000 1.311 239 F HN -0.010 nan 8.300 nan 0.000 0.477 240 H N 6.487 125.447 119.070 -0.185 0.000 2.673 240 H HA 0.292 4.848 4.556 -0.000 0.000 0.293 240 H C 0.919 176.037 175.328 -0.349 0.000 1.065 240 H CA -0.365 55.515 56.048 -0.280 0.000 1.236 240 H CB 1.584 31.285 29.762 -0.102 0.000 1.389 240 H HN 0.653 nan 8.280 nan 0.000 0.481 241 K N 1.902 122.009 120.400 -0.488 0.000 2.127 241 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 241 K C 1.535 178.156 176.600 0.035 0.000 1.047 241 K CA 1.409 57.532 56.287 -0.273 0.000 0.927 241 K CB 0.162 32.518 32.500 -0.241 0.000 0.716 241 K HN 0.455 nan 8.250 nan 0.000 0.450 242 G N 0.436 109.200 108.800 -0.059 0.000 3.639 242 G HA2 0.035 3.995 3.960 -0.000 0.000 0.279 242 G HA3 0.035 3.995 3.960 -0.000 0.000 0.279 242 G C 0.486 175.222 174.900 -0.273 0.000 1.312 242 G CA -0.329 44.631 45.100 -0.233 0.000 1.355 242 G HN 0.158 nan 8.290 nan 0.000 0.595 243 R N -1.496 118.969 120.500 -0.058 0.000 2.284 243 R HA 0.043 4.383 4.340 -0.000 0.000 0.204 243 R C -0.534 175.874 176.300 0.180 0.000 0.736 243 R CA -0.083 56.034 56.100 0.029 0.000 1.059 243 R CB 0.475 30.805 30.300 0.049 0.000 1.581 243 R HN 0.294 nan 8.270 nan 0.000 0.450 244 Q N 0.673 120.632 119.800 0.265 0.000 2.348 244 Q HA 0.532 4.872 4.340 -0.000 0.000 0.271 244 Q C -0.888 175.254 176.000 0.237 0.000 1.067 244 Q CA -0.479 55.481 55.803 0.263 0.000 0.839 244 Q CB 2.731 31.662 28.738 0.322 0.000 1.354 244 Q HN 0.085 nan 8.270 nan 0.000 0.447 245 L N 1.787 123.104 121.223 0.157 0.000 2.406 245 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 245 L C -0.858 176.096 176.870 0.140 0.000 0.980 245 L CA -1.017 53.869 54.840 0.077 0.000 0.831 245 L CB 1.514 43.574 42.059 0.002 0.000 1.253 245 L HN 0.577 nan 8.230 nan 0.000 0.406 246 Y N 2.730 123.081 120.300 0.085 0.000 2.620 246 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 246 Y C 1.310 177.298 175.900 0.146 0.000 1.186 246 Y CA 1.599 59.782 58.100 0.138 0.000 1.467 246 Y CB 1.048 39.614 38.460 0.177 0.000 1.262 246 Y HN 0.814 nan 8.280 nan 0.000 0.550 247 G N 4.464 113.018 108.800 -0.410 0.000 2.199 247 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 247 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 247 G C 0.938 175.817 174.900 -0.035 0.000 0.982 247 G CA 0.439 45.462 45.100 -0.127 0.000 0.632 247 G HN 0.740 nan 8.290 nan 0.000 0.529 248 L N -0.789 120.428 121.223 -0.011 0.000 2.005 248 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 248 L C 2.470 179.335 176.870 -0.008 0.000 1.072 248 L CA 2.510 57.353 54.840 0.004 0.000 0.744 248 L CB -0.472 41.603 42.059 0.028 0.000 0.895 248 L HN 0.461 nan 8.230 nan 0.000 0.433 249 Y N 1.589 121.825 120.300 -0.107 0.000 2.030 249 Y HA -0.357 4.193 4.550 -0.000 0.000 0.274 249 Y C 2.623 178.436 175.900 -0.145 0.000 1.153 249 Y CA 2.347 60.376 58.100 -0.119 0.000 1.115 249 Y CB -0.485 37.891 38.460 -0.140 0.000 0.969 249 Y HN 0.345 nan 8.280 nan 0.000 0.488 250 E N 0.537 120.580 120.200 -0.261 0.000 2.209 250 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 250 E C 2.233 178.637 176.600 -0.326 0.000 0.993 250 E CA 1.247 57.396 56.400 -0.419 0.000 0.819 250 E CB -0.847 28.562 29.700 -0.485 0.000 0.745 250 E HN 0.616 nan 8.360 nan 0.000 0.477 251 A N 1.589 124.291 122.820 -0.196 0.000 1.898 251 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 251 A C 2.076 179.583 177.584 -0.128 0.000 1.183 251 A CA 0.726 52.700 52.037 -0.105 0.000 0.622 251 A CB -0.324 18.665 19.000 -0.019 0.000 0.824 251 A HN 0.153 nan 8.150 nan 0.000 0.444 252 Q N -0.474 119.228 119.800 -0.163 0.000 2.515 252 Q HA -0.043 4.297 4.340 -0.000 0.000 0.214 252 Q C 1.380 177.248 176.000 -0.220 0.000 0.971 252 Q CA 0.276 55.987 55.803 -0.153 0.000 0.952 252 Q CB 0.103 28.770 28.738 -0.117 0.000 0.999 252 Q HN 0.563 nan 8.270 nan 0.000 0.524 253 Q N 0.055 119.676 119.800 -0.298 0.000 2.259 253 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 253 Q C 1.187 177.077 176.000 -0.183 0.000 0.938 253 Q CA 0.861 56.478 55.803 -0.309 0.000 0.872 253 Q CB 0.334 28.814 28.738 -0.430 0.000 0.971 253 Q HN 0.406 nan 8.270 nan 0.000 0.494 254 D N 0.872 121.184 120.400 -0.147 0.000 2.091 254 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 254 D C 0.199 176.459 176.300 -0.067 0.000 0.980 254 D CA 0.827 54.773 54.000 -0.089 0.000 0.831 254 D CB 0.102 40.868 40.800 -0.056 0.000 0.987 254 D HN 0.237 nan 8.370 nan 0.000 0.460 255 N N -0.657 118.005 118.700 -0.063 0.000 2.296 255 N HA 0.419 5.159 4.740 -0.000 0.000 0.294 255 N C 0.070 175.545 175.510 -0.059 0.000 1.033 255 N CA -0.364 52.656 53.050 -0.050 0.000 0.839 255 N CB 2.629 41.096 38.487 -0.033 0.000 1.395 255 N HN -0.108 nan 8.380 nan 0.000 0.479 256 A N 1.934 124.723 122.820 -0.052 0.000 2.016 256 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 256 A C 0.345 177.907 177.584 -0.036 0.000 1.162 256 A CA 1.071 53.079 52.037 -0.049 0.000 0.662 256 A CB 0.021 18.998 19.000 -0.039 0.000 0.812 256 A HN 0.738 nan 8.150 nan 0.000 0.450 257 E N 0.538 120.719 120.200 -0.031 0.000 2.873 257 E HA 0.308 4.658 4.350 -0.000 0.000 0.232 257 E C -2.823 173.757 176.600 -0.033 0.000 1.123 257 E CA -2.071 54.314 56.400 -0.025 0.000 0.809 257 E CB 0.888 30.579 29.700 -0.016 0.000 1.366 257 E HN 0.208 nan 8.360 nan 0.000 0.400 258 P HA -0.001 nan 4.420 nan 0.000 0.267 258 P C 0.376 177.629 177.300 -0.079 0.000 1.200 258 P CA -0.222 62.843 63.100 -0.059 0.000 0.772 258 P CB 0.706 32.373 31.700 -0.054 0.000 0.855 259 N N 1.579 120.213 118.700 -0.111 0.000 2.396 259 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 259 N C 0.602 176.023 175.510 -0.148 0.000 1.028 259 N CA 0.920 53.902 53.050 -0.112 0.000 0.893 259 N CB 0.021 38.438 38.487 -0.118 0.000 0.967 259 N HN 0.564 nan 8.380 nan 0.000 0.440 260 R N -1.100 119.263 120.500 -0.229 0.000 2.709 260 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 260 R C -1.750 174.405 176.300 -0.242 0.000 1.038 260 R CA -0.697 55.256 56.100 -0.245 0.000 0.872 260 R CB 0.937 31.057 30.300 -0.301 0.000 1.259 260 R HN -0.178 nan 8.270 nan 0.000 0.473 261 L N 1.692 122.830 121.223 -0.141 0.000 2.408 261 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 261 L C -1.273 175.610 176.870 0.022 0.000 0.986 261 L CA -1.326 53.507 54.840 -0.013 0.000 0.820 261 L CB 2.223 44.236 42.059 -0.077 0.000 1.303 261 L HN 0.518 nan 8.230 nan 0.000 0.411 262 L N 3.666 124.989 121.223 0.167 0.000 2.296 262 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 262 L C -0.693 176.166 176.870 -0.018 0.000 1.023 262 L CA -0.250 54.642 54.840 0.087 0.000 0.812 262 L CB 1.772 43.949 42.059 0.198 0.000 1.223 262 L HN 0.273 nan 8.230 nan 0.000 0.421 263 V N 6.439 126.287 119.914 -0.111 0.000 2.318 263 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 263 V C 0.179 176.144 176.094 -0.216 0.000 1.030 263 V CA -0.521 61.681 62.300 -0.162 0.000 0.844 263 V CB 1.058 32.757 31.823 -0.208 0.000 1.015 263 V HN 0.642 nan 8.190 nan 0.000 0.460 264 V N 1.710 121.521 119.914 -0.171 0.000 3.096 264 V HA 0.529 4.649 4.120 -0.000 0.000 0.319 264 V C 1.153 177.108 176.094 -0.232 0.000 1.082 264 V CA -0.400 61.780 62.300 -0.199 0.000 1.022 264 V CB 1.744 33.484 31.823 -0.137 0.000 1.103 264 V HN 0.720 nan 8.190 nan 0.000 0.455 265 E N 1.425 121.476 120.200 -0.248 0.000 2.007 265 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 265 E C 0.957 177.392 176.600 -0.275 0.000 0.999 265 E CA 1.448 57.699 56.400 -0.249 0.000 0.811 265 E CB -0.243 29.321 29.700 -0.227 0.000 0.762 265 E HN 0.988 nan 8.360 nan 0.000 0.450 266 G N -1.382 107.211 108.800 -0.345 0.000 2.600 266 G HA2 0.397 4.357 3.960 -0.000 0.000 0.303 266 G HA3 0.397 4.357 3.960 -0.000 0.000 0.303 266 G C -0.837 173.777 174.900 -0.477 0.000 1.253 266 G CA -0.429 44.357 45.100 -0.523 0.000 0.974 266 G HN 0.249 nan 8.290 nan 0.000 0.483 270 V N 1.640 121.506 119.914 -0.080 0.000 2.332 270 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 270 V C 2.547 178.603 176.094 -0.063 0.000 1.055 270 V CA 1.697 64.009 62.300 0.020 0.000 1.038 270 V CB -0.382 31.601 31.823 0.268 0.000 0.651 270 V HN 0.076 nan 8.190 nan 0.000 0.450 271 V N 0.121 119.906 119.914 -0.216 0.000 2.307 271 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 271 V C 2.702 178.720 176.094 -0.126 0.000 1.045 271 V CA 1.834 63.905 62.300 -0.382 0.000 1.024 271 V CB -1.177 30.454 31.823 -0.320 0.000 0.651 271 V HN 0.544 nan 8.190 nan 0.000 0.449 272 A N 0.240 123.002 122.820 -0.096 0.000 1.859 272 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 272 A C 2.225 179.787 177.584 -0.037 0.000 1.198 272 A CA 2.242 54.244 52.037 -0.058 0.000 0.629 272 A CB -0.756 18.167 19.000 -0.127 0.000 0.830 272 A HN 0.494 nan 8.150 nan 0.000 0.446 273 L N -0.813 120.328 121.223 -0.137 0.000 2.042 273 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 273 L C 3.106 179.960 176.870 -0.026 0.000 1.076 273 L CA 1.145 55.879 54.840 -0.177 0.000 0.749 273 L CB -0.685 41.225 42.059 -0.248 0.000 0.893 273 L HN 0.468 nan 8.230 nan 0.000 0.432 274 A N -0.239 122.604 122.820 0.039 0.000 1.917 274 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 274 A C 2.228 179.891 177.584 0.132 0.000 1.182 274 A CA 2.047 54.168 52.037 0.140 0.000 0.633 274 A CB -0.596 18.633 19.000 0.381 0.000 0.819 274 A HN 0.432 nan 8.150 nan 0.000 0.448 275 Q N -1.447 118.440 119.800 0.146 0.000 2.297 275 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 275 Q C 0.499 176.510 176.000 0.018 0.000 0.981 275 Q CA 1.608 57.475 55.803 0.107 0.000 0.876 275 Q CB -0.447 28.376 28.738 0.142 0.000 0.921 275 Q HN 0.736 nan 8.270 nan 0.000 0.446 276 Y N -1.512 118.747 120.300 -0.068 0.000 2.658 276 Y HA 0.411 4.961 4.550 -0.000 0.000 0.276 276 Y C 1.371 177.235 175.900 -0.060 0.000 1.167 276 Y CA 0.043 58.099 58.100 -0.074 0.000 1.230 276 Y CB 0.707 39.094 38.460 -0.122 0.000 1.144 276 Y HN 0.180 nan 8.280 nan 0.000 0.529 277 G N 0.034 108.869 108.800 0.059 0.000 2.241 277 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 277 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 277 G C 0.228 175.124 174.900 -0.006 0.000 0.998 277 G CA -0.006 45.114 45.100 0.034 0.000 0.621 277 G HN 0.155 nan 8.290 nan 0.000 0.519 278 I N 2.986 123.510 120.570 -0.076 0.000 2.349 278 I HA 0.129 4.299 4.170 -0.000 0.000 0.302 278 I C 0.931 176.839 176.117 -0.348 0.000 1.180 278 I CA 0.548 61.651 61.300 -0.328 0.000 1.405 278 I CB -1.049 36.737 38.000 -0.357 0.000 1.474 278 I HN 0.522 nan 8.210 nan 0.000 0.632 279 N N 4.455 123.010 118.700 -0.241 0.000 2.455 279 N HA 0.056 4.796 4.740 -0.000 0.000 0.258 279 N C 0.102 175.609 175.510 -0.005 0.000 1.158 279 N CA -0.458 52.549 53.050 -0.072 0.000 0.893 279 N CB 0.015 38.512 38.487 0.016 0.000 1.173 279 N HN 0.564 nan 8.380 nan 0.000 0.503 280 Y N -3.877 116.446 120.300 0.039 0.000 2.830 280 Y HA 0.627 5.177 4.550 -0.000 0.000 0.248 280 Y C -0.155 175.754 175.900 0.015 0.000 1.119 280 Y CA -1.812 56.295 58.100 0.012 0.000 1.164 280 Y CB -0.507 37.951 38.460 -0.003 0.000 1.237 280 Y HN 0.163 nan 8.280 nan 0.000 0.598 281 A N 1.442 124.247 122.820 -0.026 0.000 2.293 281 A HA 0.888 5.208 4.320 -0.000 0.000 0.302 281 A C -0.055 177.569 177.584 0.067 0.000 1.119 281 A CA 0.059 52.103 52.037 0.012 0.000 0.823 281 A CB 0.961 19.931 19.000 -0.050 0.000 1.097 281 A HN 0.882 nan 8.150 nan 0.000 0.491 282 V N -2.823 117.118 119.914 0.044 0.000 3.188 282 V HA 0.990 5.110 4.120 -0.000 0.000 0.305 282 V C -0.379 175.725 176.094 0.016 0.000 1.232 282 V CA -0.310 62.027 62.300 0.063 0.000 1.043 282 V CB 1.184 33.015 31.823 0.012 0.000 1.068 282 V HN 2.174 nan 8.190 nan 0.000 0.439 283 A N 0.682 123.530 122.820 0.047 0.000 2.572 283 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 283 A C 0.730 178.260 177.584 -0.091 0.000 1.072 283 A CA 0.013 52.020 52.037 -0.049 0.000 0.691 283 A CB 1.581 20.547 19.000 -0.057 0.000 1.291 283 A HN 2.143 nan 8.150 nan 0.000 0.404 284 S N 0.250 115.832 115.700 -0.196 0.000 2.383 284 S HA 0.056 4.526 4.470 -0.000 0.000 0.229 284 S C 2.134 176.706 174.600 -0.047 0.000 1.030 284 S CA 2.843 60.874 58.200 -0.283 0.000 1.002 284 S CB -1.125 61.972 63.200 -0.171 0.000 0.829 284 S HN 2.637 nan 8.310 nan 0.000 0.467 285 L N -0.515 120.702 121.223 -0.011 0.000 5.121 285 L HA -0.131 4.209 4.340 -0.000 0.000 0.402 285 L C 1.598 178.519 176.870 0.086 0.000 0.826 285 L CA 2.150 57.033 54.840 0.072 0.000 2.021 285 L CB -2.602 39.609 42.059 0.253 0.000 1.272 285 L HN 1.034 nan 8.230 nan 0.000 0.617 286 G N -3.350 105.507 108.800 0.096 0.000 2.574 286 G HA2 0.435 4.395 3.960 -0.000 0.000 0.248 286 G HA3 0.435 4.395 3.960 -0.000 0.000 0.248 286 G C 1.042 175.980 174.900 0.064 0.000 1.422 286 G CA 1.034 46.191 45.100 0.096 0.000 1.051 286 G HN 1.080 nan 8.290 nan 0.000 0.560 287 T N -0.964 113.631 114.554 0.068 0.000 3.023 287 T HA 0.255 4.605 4.350 -0.000 0.000 0.266 287 T C 0.724 175.466 174.700 0.069 0.000 1.093 287 T CA 1.392 63.523 62.100 0.053 0.000 1.129 287 T CB -0.438 68.458 68.868 0.047 0.000 0.899 287 T HN 1.140 nan 8.240 nan 0.000 0.491 288 S N -1.171 114.595 115.700 0.110 0.000 2.633 288 S HA 0.252 4.722 4.470 -0.000 0.000 0.271 288 S C -0.895 173.841 174.600 0.227 0.000 1.112 288 S CA -0.997 57.284 58.200 0.134 0.000 0.828 288 S CB 0.810 64.084 63.200 0.123 0.000 1.086 288 S HN -0.033 nan 8.310 nan 0.000 0.461 289 T N 3.230 117.916 114.554 0.221 0.000 2.769 289 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 289 T C 0.700 175.557 174.700 0.262 0.000 0.931 289 T CA 0.603 62.901 62.100 0.330 0.000 1.139 289 T CB -0.077 68.894 68.868 0.172 0.000 0.881 289 T HN 0.944 nan 8.240 nan 0.000 0.532 290 T N 0.316 115.002 114.554 0.221 0.000 2.923 290 T HA 0.630 4.980 4.350 -0.000 0.000 0.281 290 T C 1.728 176.395 174.700 -0.055 0.000 0.995 290 T CA -0.503 61.576 62.100 -0.035 0.000 0.985 290 T CB 1.212 69.925 68.868 -0.258 0.000 1.114 290 T HN 0.387 nan 8.240 nan 0.000 0.548 291 A N 0.320 123.102 122.820 -0.062 0.000 2.076 291 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 291 A C 1.951 179.361 177.584 -0.291 0.000 1.160 291 A CA 1.592 53.546 52.037 -0.139 0.000 0.653 291 A CB -0.954 18.090 19.000 0.074 0.000 0.801 291 A HN 0.919 nan 8.150 nan 0.000 0.455 292 D N -1.124 119.155 120.400 -0.202 0.000 2.120 292 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 292 D C 1.614 177.849 176.300 -0.109 0.000 0.972 292 D CA 1.354 55.248 54.000 -0.177 0.000 0.837 292 D CB -0.397 40.284 40.800 -0.199 0.000 0.989 292 D HN 0.730 nan 8.370 nan 0.000 0.469 293 H N 0.644 119.667 119.070 -0.078 0.000 2.319 293 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 293 H C 2.296 177.558 175.328 -0.110 0.000 1.092 293 H CA 0.459 56.467 56.048 -0.067 0.000 1.302 293 H CB 0.238 29.974 29.762 -0.042 0.000 1.373 293 H HN 0.059 nan 8.280 nan 0.000 0.497 294 I N 1.444 122.006 120.570 -0.014 0.000 2.127 294 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 294 I C 2.550 178.625 176.117 -0.071 0.000 1.075 294 I CA 1.626 62.884 61.300 -0.069 0.000 1.334 294 I CB -1.254 36.670 38.000 -0.125 0.000 1.040 294 I HN 0.529 nan 8.210 nan 0.000 0.405 295 Q N 0.521 120.165 119.800 -0.260 0.000 2.224 295 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 295 Q C 2.345 178.348 176.000 0.005 0.000 0.970 295 Q CA 1.237 56.968 55.803 -0.119 0.000 0.865 295 Q CB -0.556 28.066 28.738 -0.192 0.000 0.922 295 Q HN 0.480 nan 8.270 nan 0.000 0.445 296 L N 0.573 121.786 121.223 -0.017 0.000 2.027 296 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 296 L C 2.354 179.215 176.870 -0.014 0.000 1.074 296 L CA 1.004 55.852 54.840 0.013 0.000 0.745 296 L CB -0.153 41.934 42.059 0.046 0.000 0.898 296 L HN 0.285 nan 8.230 nan 0.000 0.433 297 L N -1.146 120.030 121.223 -0.078 0.000 1.989 297 L HA -0.282 4.057 4.340 -0.000 0.000 0.211 297 L C 2.330 179.057 176.870 -0.237 0.000 1.071 297 L CA 1.666 56.381 54.840 -0.208 0.000 0.749 297 L CB -0.553 41.281 42.059 -0.374 0.000 0.890 297 L HN 0.176 nan 8.230 nan 0.000 0.431 298 F N -0.728 119.207 119.950 -0.025 0.000 2.604 298 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 298 F C 2.612 178.411 175.800 -0.002 0.000 1.131 298 F CA 0.471 58.464 58.000 -0.012 0.000 1.457 298 F CB -0.151 38.850 39.000 0.001 0.000 1.095 298 F HN -0.015 nan 8.300 nan 0.000 0.574 299 R N 0.260 120.839 120.500 0.133 0.000 2.193 299 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 299 R C 1.952 178.285 176.300 0.055 0.000 1.055 299 R CA 1.078 57.232 56.100 0.090 0.000 0.995 299 R CB -0.082 30.256 30.300 0.063 0.000 0.893 299 R HN 0.209 nan 8.270 nan 0.000 0.459 300 A N -0.779 122.057 122.820 0.026 0.000 2.085 300 A HA 0.249 4.569 4.320 -0.000 0.000 0.208 300 A C 0.278 177.857 177.584 -0.008 0.000 1.191 300 A CA 0.498 52.535 52.037 -0.000 0.000 0.799 300 A CB 0.625 19.611 19.000 -0.022 0.000 0.877 300 A HN 0.267 nan 8.150 nan 0.000 0.473 301 T N -1.345 113.204 114.554 -0.008 0.000 2.816 301 T HA 0.346 4.696 4.350 -0.000 0.000 0.299 301 T C -0.209 174.557 174.700 0.111 0.000 1.230 301 T CA -0.672 61.425 62.100 -0.005 0.000 1.007 301 T CB 1.369 70.187 68.868 -0.084 0.000 1.289 301 T HN 0.098 nan 8.240 nan 0.000 0.508 302 N N 0.668 119.444 118.700 0.127 0.000 2.227 302 N HA 0.112 4.852 4.740 -0.000 0.000 0.196 302 N C -0.178 175.489 175.510 0.262 0.000 1.142 302 N CA 0.052 53.257 53.050 0.259 0.000 0.887 302 N CB 0.558 39.120 38.487 0.125 0.000 1.022 302 N HN 0.560 nan 8.380 nan 0.000 0.500 303 N N 0.941 119.695 118.700 0.090 0.000 2.479 303 N HA 0.319 5.059 4.740 -0.000 0.000 0.261 303 N C -1.510 173.951 175.510 -0.082 0.000 0.979 303 N CA -0.180 52.891 53.050 0.035 0.000 0.930 303 N CB 1.328 39.801 38.487 -0.024 0.000 1.172 303 N HN -0.309 nan 8.380 nan 0.000 0.499 304 V N 4.560 124.413 119.914 -0.102 0.000 2.628 304 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 304 V C -0.199 175.788 176.094 -0.177 0.000 1.045 304 V CA -0.627 61.528 62.300 -0.241 0.000 0.905 304 V CB 1.871 33.385 31.823 -0.516 0.000 0.997 304 V HN 0.556 nan 8.190 nan 0.000 0.436 305 I N 2.895 123.353 120.570 -0.186 0.000 2.500 305 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 305 I C -0.797 175.183 176.117 -0.228 0.000 1.063 305 I CA -0.149 61.038 61.300 -0.189 0.000 1.062 305 I CB 1.811 39.749 38.000 -0.104 0.000 1.223 305 I HN 0.497 nan 8.210 nan 0.000 0.435 306 C N 4.830 123.930 119.300 -0.332 0.000 2.307 306 C HA 0.389 4.849 4.460 -0.000 0.000 0.340 306 C C 0.496 175.306 174.990 -0.299 0.000 1.275 306 C CA -0.660 58.171 59.018 -0.312 0.000 1.811 306 C CB 0.611 28.220 27.740 -0.218 0.000 2.372 306 C HN 0.837 nan 8.230 nan 0.000 0.531 307 C N 5.238 124.285 119.300 -0.421 0.000 2.273 307 C HA 0.753 5.213 4.460 -0.000 0.000 0.328 307 C C -0.781 173.854 174.990 -0.590 0.000 1.275 307 C CA -0.129 58.667 59.018 -0.370 0.000 1.704 307 C CB -1.422 26.193 27.740 -0.209 0.000 2.326 307 C HN 0.848 nan 8.230 nan 0.000 0.517 308 Y N 2.647 122.766 120.300 -0.300 0.000 2.634 308 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 308 Y C 0.413 176.279 175.900 -0.057 0.000 1.058 308 Y CA -0.839 57.143 58.100 -0.197 0.000 1.081 308 Y CB 0.924 39.226 38.460 -0.263 0.000 1.295 308 Y HN 0.541 nan 8.280 nan 0.000 0.487 309 D N -0.228 120.314 120.400 0.237 0.000 2.354 309 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 309 D C 0.773 177.277 176.300 0.340 0.000 1.138 309 D CA 0.275 54.402 54.000 0.212 0.000 0.958 309 D CB 1.543 42.431 40.800 0.146 0.000 1.144 309 D HN 0.906 nan 8.370 nan 0.000 0.458 310 G N 0.013 108.967 108.800 0.256 0.000 2.603 310 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 310 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 310 G C 0.461 175.432 174.900 0.120 0.000 1.140 310 G CA 0.137 45.367 45.100 0.217 0.000 0.800 310 G HN 0.586 nan 8.290 nan 0.000 0.533 311 D N -0.402 120.063 120.400 0.109 0.000 2.335 311 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 311 D C 1.816 178.159 176.300 0.072 0.000 1.297 311 D CA 0.590 54.632 54.000 0.071 0.000 0.906 311 D CB 0.239 41.077 40.800 0.063 0.000 1.164 311 D HN 0.177 nan 8.370 nan 0.000 0.469 312 R N 0.746 121.272 120.500 0.043 0.000 2.112 312 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 312 R C 2.478 178.814 176.300 0.060 0.000 1.137 312 R CA 3.004 59.124 56.100 0.033 0.000 0.944 312 R CB -1.963 28.345 30.300 0.014 0.000 0.857 312 R HN 0.753 nan 8.270 nan 0.000 0.435 313 A N 0.382 123.243 122.820 0.069 0.000 1.873 313 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 313 A C 2.927 180.589 177.584 0.129 0.000 1.193 313 A CA 2.130 54.219 52.037 0.087 0.000 0.629 313 A CB -1.420 17.627 19.000 0.078 0.000 0.826 313 A HN 0.857 nan 8.150 nan 0.000 0.447 314 G N -0.788 108.110 108.800 0.163 0.000 2.476 314 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 314 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 314 G C 1.787 176.819 174.900 0.221 0.000 1.164 314 G CA 1.134 46.382 45.100 0.246 0.000 0.768 314 G HN 0.585 nan 8.290 nan 0.000 0.560 315 R N 0.189 120.826 120.500 0.229 0.000 2.073 315 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 315 R C 2.327 178.751 176.300 0.206 0.000 1.134 315 R CA 1.407 57.656 56.100 0.248 0.000 0.952 315 R CB -0.312 30.073 30.300 0.141 0.000 0.850 315 R HN 0.285 nan 8.270 nan 0.000 0.433 316 D N 0.541 121.024 120.400 0.138 0.000 2.123 316 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 316 D C 1.802 178.209 176.300 0.180 0.000 0.992 316 D CA 1.543 55.629 54.000 0.144 0.000 0.833 316 D CB -0.161 40.692 40.800 0.088 0.000 0.954 316 D HN 0.272 nan 8.370 nan 0.000 0.455 317 A N 1.528 124.413 122.820 0.109 0.000 1.845 317 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 317 A C 2.423 179.942 177.584 -0.109 0.000 1.195 317 A CA 2.527 54.615 52.037 0.084 0.000 0.616 317 A CB -0.948 18.173 19.000 0.201 0.000 0.832 317 A HN 0.241 nan 8.150 nan 0.000 0.443 318 A N -1.447 121.010 122.820 -0.605 0.000 1.948 318 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 318 A C 2.107 179.693 177.584 0.003 0.000 1.177 318 A CA 1.589 53.150 52.037 -0.793 0.000 0.636 318 A CB -0.964 17.496 19.000 -0.900 0.000 0.815 318 A HN 0.878 nan 8.150 nan 0.000 0.449 319 W N 0.536 121.870 121.300 0.056 0.000 2.379 319 W HA -0.195 4.465 4.660 -0.000 0.000 0.307 319 W C 2.163 178.729 176.519 0.078 0.000 1.200 319 W CA 1.895 59.307 57.345 0.111 0.000 1.297 319 W CB -0.245 29.234 29.460 0.032 0.000 1.140 319 W HN 0.284 nan 8.180 nan 0.000 0.507 320 R N 0.754 121.360 120.500 0.176 0.000 2.105 320 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 320 R C 2.531 178.863 176.300 0.054 0.000 1.135 320 R CA 2.306 58.460 56.100 0.091 0.000 0.967 320 R CB -1.266 29.124 30.300 0.149 0.000 0.861 320 R HN 0.210 nan 8.270 nan 0.000 0.442 321 A N 0.600 123.500 122.820 0.133 0.000 1.877 321 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 321 A C 2.018 179.721 177.584 0.198 0.000 1.186 321 A CA 1.405 53.575 52.037 0.220 0.000 0.620 321 A CB -0.734 18.498 19.000 0.387 0.000 0.822 321 A HN 0.263 nan 8.150 nan 0.000 0.443 322 L N 0.345 121.668 121.223 0.167 0.000 1.971 322 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 322 L C 2.235 179.028 176.870 -0.128 0.000 1.072 322 L CA 2.719 57.598 54.840 0.064 0.000 0.758 322 L CB -0.993 40.911 42.059 -0.257 0.000 0.889 322 L HN 0.571 nan 8.230 nan 0.000 0.433 323 E N -1.099 118.895 120.200 -0.345 0.000 2.070 323 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 323 E C 1.929 178.496 176.600 -0.055 0.000 1.004 323 E CA 2.052 58.297 56.400 -0.257 0.000 0.805 323 E CB -0.436 29.110 29.700 -0.256 0.000 0.744 323 E HN 0.608 nan 8.360 nan 0.000 0.451 324 T N 0.903 115.466 114.554 0.016 0.000 2.684 324 T HA -0.194 4.155 4.350 -0.000 0.000 0.267 324 T C 1.997 176.818 174.700 0.201 0.000 1.036 324 T CA 1.439 63.603 62.100 0.107 0.000 1.148 324 T CB -0.251 68.684 68.868 0.110 0.000 0.863 324 T HN 0.292 nan 8.240 nan 0.000 0.436 325 A N 1.083 124.017 122.820 0.191 0.000 1.929 325 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 325 A C 2.261 179.990 177.584 0.242 0.000 1.176 325 A CA 0.827 53.026 52.037 0.271 0.000 0.628 325 A CB -0.830 18.325 19.000 0.259 0.000 0.816 325 A HN 0.454 nan 8.150 nan 0.000 0.444 326 L N 0.055 121.343 121.223 0.109 0.000 2.026 326 L HA -0.238 4.102 4.340 -0.000 0.000 0.231 326 L C -0.358 176.508 176.870 -0.006 0.000 1.095 326 L CA 2.443 57.300 54.840 0.028 0.000 0.810 326 L CB -1.797 40.237 42.059 -0.042 0.000 0.909 326 L HN 0.325 nan 8.230 nan 0.000 0.444 327 P HA -0.151 nan 4.420 nan 0.000 0.234 327 P C -0.136 176.906 177.300 -0.430 0.000 1.162 327 P CA 1.342 64.286 63.100 -0.259 0.000 0.759 327 P CB -0.070 31.418 31.700 -0.352 0.000 0.813 331 D N -0.145 120.216 120.400 -0.065 0.000 2.362 331 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 331 D C 1.641 177.906 176.300 -0.058 0.000 1.132 331 D CA 1.623 55.591 54.000 -0.053 0.000 0.907 331 D CB 0.724 41.506 40.800 -0.031 0.000 1.195 331 D HN 1.393 nan 8.370 nan 0.000 0.429 332 G N 1.597 110.368 108.800 -0.048 0.000 2.320 332 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 332 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 332 G C 0.439 175.319 174.900 -0.034 0.000 1.033 332 G CA -0.038 45.041 45.100 -0.034 0.000 0.620 332 G HN 0.514 nan 8.290 nan 0.000 0.517 333 R N 0.822 121.263 120.500 -0.098 0.000 2.441 333 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 333 R C 0.146 176.408 176.300 -0.063 0.000 1.070 333 R CA -0.037 55.974 56.100 -0.148 0.000 1.047 333 R CB 0.988 30.915 30.300 -0.622 0.000 1.016 333 R HN 0.479 nan 8.270 nan 0.000 0.477 334 Q N 2.676 122.552 119.800 0.126 0.000 2.347 334 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 334 Q C -1.938 174.224 176.000 0.269 0.000 1.064 334 Q CA -0.940 54.946 55.803 0.139 0.000 0.800 334 Q CB 1.694 30.483 28.738 0.085 0.000 1.304 334 Q HN 0.415 nan 8.270 nan 0.000 0.438 335 L N 3.385 124.728 121.223 0.201 0.000 2.439 335 L HA 0.635 4.974 4.340 -0.000 0.000 0.270 335 L C -1.647 175.234 176.870 0.019 0.000 0.972 335 L CA -0.018 54.900 54.840 0.130 0.000 0.836 335 L CB 1.926 44.113 42.059 0.214 0.000 1.255 335 L HN 0.748 nan 8.230 nan 0.000 0.404 336 R N 3.479 123.902 120.500 -0.128 0.000 2.892 336 R HA 0.742 5.082 4.340 -0.000 0.000 0.265 336 R C -1.309 174.802 176.300 -0.314 0.000 1.025 336 R CA -0.609 55.466 56.100 -0.042 0.000 0.982 336 R CB 1.866 32.185 30.300 0.031 0.000 1.185 336 R HN 0.432 nan 8.270 nan 0.000 0.484 340 L N 5.494 126.815 121.223 0.163 0.000 2.453 340 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 340 L C -1.834 175.106 176.870 0.116 0.000 1.182 340 L CA -1.664 53.240 54.840 0.107 0.000 0.858 340 L CB 0.205 42.314 42.059 0.084 0.000 1.120 340 L HN 0.273 nan 8.230 nan 0.000 0.474 341 P HA -0.076 nan 4.420 nan 0.000 0.263 341 P C -0.377 176.962 177.300 0.065 0.000 1.195 341 P CA -0.189 62.952 63.100 0.069 0.000 0.762 341 P CB 0.439 32.170 31.700 0.053 0.000 0.799 342 D N 3.315 123.751 120.400 0.061 0.000 2.703 342 D HA -0.095 4.545 4.640 -0.000 0.000 0.225 342 D C 0.803 177.129 176.300 0.043 0.000 1.119 342 D CA 1.797 55.828 54.000 0.052 0.000 0.845 342 D CB 0.007 40.832 40.800 0.041 0.000 1.182 342 D HN 0.722 nan 8.370 nan 0.000 0.493 343 G N 1.907 110.731 108.800 0.040 0.000 2.502 343 G HA2 0.298 4.258 3.960 -0.000 0.000 0.273 343 G HA3 0.298 4.258 3.960 -0.000 0.000 0.273 343 G C 0.036 174.955 174.900 0.031 0.000 1.021 343 G CA 0.955 46.074 45.100 0.031 0.000 1.333 343 G HN 1.114 nan 8.290 nan 0.000 0.508 344 E N 0.076 120.294 120.200 0.031 0.000 2.424 344 E HA 0.584 4.934 4.350 -0.000 0.000 0.283 344 E C -0.731 175.884 176.600 0.026 0.000 1.194 344 E CA 0.170 56.586 56.400 0.028 0.000 0.938 344 E CB 0.186 29.910 29.700 0.040 0.000 1.158 344 E HN 1.690 nan 8.360 nan 0.000 0.429 345 D N 0.155 120.560 120.400 0.008 0.000 2.566 345 D HA 0.640 5.280 4.640 -0.000 0.000 0.254 345 D C -2.022 174.271 176.300 -0.011 0.000 1.090 345 D CA -1.446 52.549 54.000 -0.008 0.000 1.034 345 D CB 1.778 42.555 40.800 -0.039 0.000 1.434 345 D HN 0.140 nan 8.370 nan 0.000 0.509 346 P HA -0.183 nan 4.420 nan 0.000 0.214 346 P C 1.078 178.247 177.300 -0.217 0.000 1.169 346 P CA 1.567 64.633 63.100 -0.058 0.000 0.908 346 P CB 0.118 31.766 31.700 -0.086 0.000 0.791 347 D N -1.192 119.089 120.400 -0.198 0.000 2.156 347 D HA -0.170 4.470 4.640 -0.000 0.000 0.190 347 D C 1.758 177.921 176.300 -0.229 0.000 0.998 347 D CA 2.101 55.964 54.000 -0.228 0.000 0.842 347 D CB -0.858 39.859 40.800 -0.138 0.000 0.974 347 D HN 0.031 nan 8.370 nan 0.000 0.447 348 T N 1.566 116.043 114.554 -0.128 0.000 2.536 348 T HA -0.241 4.109 4.350 -0.000 0.000 0.263 348 T C 2.106 176.745 174.700 -0.102 0.000 1.115 348 T CA 1.662 63.709 62.100 -0.088 0.000 1.180 348 T CB -0.857 67.990 68.868 -0.036 0.000 0.864 348 T HN 0.207 nan 8.240 nan 0.000 0.419 349 L N 0.927 122.115 121.223 -0.057 0.000 2.089 349 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 349 L C 2.445 179.274 176.870 -0.068 0.000 1.079 349 L CA 1.342 56.189 54.840 0.012 0.000 0.758 349 L CB -0.316 41.847 42.059 0.173 0.000 0.891 349 L HN 0.198 nan 8.230 nan 0.000 0.433 350 V N -0.927 118.779 119.914 -0.348 0.000 2.453 350 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 350 V C 2.115 177.902 176.094 -0.511 0.000 1.048 350 V CA 1.450 63.403 62.300 -0.578 0.000 1.049 350 V CB -0.798 30.387 31.823 -1.064 0.000 0.672 350 V HN 0.408 nan 8.190 nan 0.000 0.457 351 R N 0.441 120.658 120.500 -0.471 0.000 2.362 351 R HA 0.015 4.355 4.340 -0.000 0.000 0.204 351 R C 1.179 177.454 176.300 -0.042 0.000 1.088 351 R CA 0.547 56.526 56.100 -0.202 0.000 1.121 351 R CB -0.145 30.089 30.300 -0.110 0.000 0.954 351 R HN 0.565 nan 8.270 nan 0.000 0.478 352 K N -0.786 119.588 120.400 -0.043 0.000 2.554 352 K HA 0.083 4.403 4.320 -0.000 0.000 0.211 352 K C 0.232 176.858 176.600 0.043 0.000 1.226 352 K CA 0.133 56.430 56.287 0.016 0.000 1.025 352 K CB 1.140 33.649 32.500 0.014 0.000 1.021 352 K HN 0.124 nan 8.250 nan 0.000 0.600 353 E N 0.256 120.487 120.200 0.052 0.000 2.671 353 E HA 0.134 4.484 4.350 -0.000 0.000 0.204 353 E C 0.370 177.034 176.600 0.106 0.000 0.940 353 E CA -0.087 56.363 56.400 0.084 0.000 1.328 353 E CB 1.198 30.961 29.700 0.104 0.000 1.214 353 E HN 0.205 nan 8.360 nan 0.000 0.624 354 G N 2.911 111.771 108.800 0.100 0.000 2.907 354 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.242 354 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.242 354 G C 0.530 175.524 174.900 0.157 0.000 1.448 354 G CA 0.403 45.608 45.100 0.175 0.000 0.911 354 G HN 0.233 nan 8.290 nan 0.000 0.553 355 K N -0.031 120.481 120.400 0.187 0.000 2.049 355 K HA -0.202 4.118 4.320 -0.000 0.000 0.219 355 K C 2.859 179.570 176.600 0.186 0.000 1.056 355 K CA 3.917 60.303 56.287 0.166 0.000 0.946 355 K CB -0.680 31.905 32.500 0.142 0.000 0.723 355 K HN 1.126 nan 8.250 nan 0.000 0.453 356 E N 0.180 120.466 120.200 0.144 0.000 2.002 356 E HA -0.223 4.127 4.350 -0.000 0.000 0.205 356 E C 2.069 178.748 176.600 0.131 0.000 1.020 356 E CA 2.070 58.542 56.400 0.121 0.000 0.856 356 E CB -1.559 28.195 29.700 0.089 0.000 0.788 356 E HN 0.608 nan 8.360 nan 0.000 0.477 357 A N -0.204 122.689 122.820 0.122 0.000 1.896 357 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 357 A C 2.274 179.932 177.584 0.123 0.000 1.206 357 A CA 2.423 54.523 52.037 0.106 0.000 0.647 357 A CB -0.887 18.174 19.000 0.102 0.000 0.828 357 A HN 0.721 nan 8.150 nan 0.000 0.455 358 F N 0.658 120.619 119.950 0.018 0.000 2.025 358 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 358 F C 2.353 178.170 175.800 0.029 0.000 1.132 358 F CA 2.475 60.479 58.000 0.007 0.000 1.191 358 F CB -0.557 38.430 39.000 -0.021 0.000 0.963 358 F HN 0.394 nan 8.300 nan 0.000 0.481 359 E N 0.038 120.372 120.200 0.223 0.000 2.187 359 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 359 E C 2.228 178.835 176.600 0.012 0.000 1.004 359 E CA 0.927 57.406 56.400 0.132 0.000 0.813 359 E CB -0.434 29.389 29.700 0.205 0.000 0.736 359 E HN 0.551 nan 8.360 nan 0.000 0.468 360 A N 1.782 124.608 122.820 0.011 0.000 1.841 360 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 360 A C 1.612 179.164 177.584 -0.053 0.000 1.195 360 A CA 0.714 52.748 52.037 -0.005 0.000 0.611 360 A CB -0.437 18.572 19.000 0.015 0.000 0.835 360 A HN 0.139 nan 8.150 nan 0.000 0.443 364 Q N 0.900 120.695 119.800 -0.007 0.000 2.282 364 Q HA 0.345 4.685 4.340 -0.000 0.000 0.205 364 Q C 0.655 176.683 176.000 0.047 0.000 0.915 364 Q CA 0.150 55.966 55.803 0.021 0.000 0.949 364 Q CB 0.239 28.986 28.738 0.015 0.000 1.035 364 Q HN 0.225 nan 8.270 nan 0.000 0.484 368 L N 0.980 122.452 121.223 0.414 0.000 1.978 368 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 368 L C 2.356 179.421 176.870 0.326 0.000 1.075 368 L CA 2.966 58.074 54.840 0.446 0.000 0.767 368 L CB -0.454 41.812 42.059 0.346 0.000 0.890 368 L HN 0.697 nan 8.230 nan 0.000 0.434 369 S N -0.509 115.388 115.700 0.329 0.000 2.377 369 S HA -0.318 4.152 4.470 -0.000 0.000 0.224 369 S C 2.079 176.911 174.600 0.387 0.000 1.042 369 S CA 1.953 60.379 58.200 0.376 0.000 1.086 369 S CB -0.638 62.906 63.200 0.573 0.000 0.995 369 S HN 0.686 nan 8.310 nan 0.000 0.428 370 A N 1.459 124.504 122.820 0.375 0.000 1.852 370 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 370 A C 2.061 179.831 177.584 0.309 0.000 1.215 370 A CA 2.119 54.357 52.037 0.335 0.000 0.641 370 A CB -1.668 17.502 19.000 0.284 0.000 0.838 370 A HN 0.733 nan 8.150 nan 0.000 0.450 371 F N 0.546 120.587 119.950 0.151 0.000 2.111 371 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 371 F C 1.868 177.700 175.800 0.053 0.000 1.088 371 F CA 1.943 59.983 58.000 0.066 0.000 1.243 371 F CB -0.662 38.320 39.000 -0.030 0.000 0.996 371 F HN 0.233 nan 8.300 nan 0.000 0.483 372 L N 0.038 121.169 121.223 -0.153 0.000 1.970 372 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 372 L C 2.234 178.910 176.870 -0.322 0.000 1.071 372 L CA 2.175 56.807 54.840 -0.346 0.000 0.751 372 L CB -1.585 40.212 42.059 -0.436 0.000 0.889 372 L HN 0.164 nan 8.230 nan 0.000 0.432 373 F N 0.024 119.964 119.950 -0.017 0.000 2.163 373 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 373 F C 2.410 178.179 175.800 -0.052 0.000 1.094 373 F CA 1.205 59.190 58.000 -0.026 0.000 1.290 373 F CB -0.698 38.296 39.000 -0.011 0.000 1.017 373 F HN 0.224 nan 8.300 nan 0.000 0.483 374 N N 0.365 119.143 118.700 0.129 0.000 2.104 374 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 374 N C 1.963 177.445 175.510 -0.048 0.000 1.024 374 N CA 1.900 54.984 53.050 0.056 0.000 0.853 374 N CB -0.750 37.791 38.487 0.090 0.000 1.008 374 N HN 0.297 nan 8.380 nan 0.000 0.424 375 S N 0.228 115.827 115.700 -0.168 0.000 2.453 375 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 375 S C 1.303 175.726 174.600 -0.295 0.000 1.005 375 S CA 0.296 58.320 58.200 -0.293 0.000 0.949 375 S CB -0.141 62.725 63.200 -0.556 0.000 0.774 375 S HN 0.120 nan 8.310 nan 0.000 0.510 379 Q N 0.421 120.175 119.800 -0.076 0.000 2.373 379 Q HA 0.301 4.641 4.340 -0.000 0.000 0.206 379 Q C -0.178 175.793 176.000 -0.049 0.000 0.942 379 Q CA 0.444 56.204 55.803 -0.071 0.000 0.953 379 Q CB 0.808 29.490 28.738 -0.094 0.000 1.022 379 Q HN 0.097 nan 8.270 nan 0.000 0.502 380 V N 0.333 120.224 119.914 -0.038 0.000 3.012 380 V HA 0.174 4.294 4.120 -0.000 0.000 0.307 380 V C -1.382 174.699 176.094 -0.021 0.000 1.166 380 V CA -1.125 61.160 62.300 -0.026 0.000 0.974 380 V CB 2.458 34.271 31.823 -0.016 0.000 1.040 380 V HN -0.003 nan 8.190 nan 0.000 0.428 381 D N 3.046 123.435 120.400 -0.019 0.000 2.427 381 D HA 0.379 5.019 4.640 -0.000 0.000 0.226 381 D C 0.734 177.024 176.300 -0.016 0.000 1.076 381 D CA -0.279 53.711 54.000 -0.018 0.000 0.849 381 D CB 1.395 42.185 40.800 -0.017 0.000 1.052 381 D HN 0.444 nan 8.370 nan 0.000 0.515 382 L N 2.576 123.789 121.223 -0.016 0.000 2.465 382 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 382 L C 2.101 178.960 176.870 -0.018 0.000 1.145 382 L CA 0.673 55.502 54.840 -0.017 0.000 0.834 382 L CB -0.337 41.708 42.059 -0.022 0.000 0.944 382 L HN 0.379 nan 8.230 nan 0.000 0.451 383 S N -2.488 113.202 115.700 -0.017 0.000 2.522 383 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 383 S C 0.956 175.548 174.600 -0.014 0.000 0.986 383 S CA -0.031 58.160 58.200 -0.016 0.000 0.929 383 S CB -0.360 62.831 63.200 -0.015 0.000 0.769 383 S HN 0.241 nan 8.310 nan 0.000 0.529 384 T N 4.387 118.933 114.554 -0.014 0.000 2.837 384 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 384 T C -1.854 172.839 174.700 -0.012 0.000 0.984 384 T CA -1.584 60.508 62.100 -0.012 0.000 1.049 384 T CB 1.786 70.647 68.868 -0.012 0.000 0.947 384 T HN 0.047 nan 8.240 nan 0.000 0.472 385 P HA -0.081 nan 4.420 nan 0.000 0.222 385 P C 0.595 177.890 177.300 -0.009 0.000 1.147 385 P CA 1.010 64.105 63.100 -0.010 0.000 0.790 385 P CB 0.418 32.113 31.700 -0.009 0.000 0.780 386 D N 0.002 120.397 120.400 -0.009 0.000 2.103 386 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 386 D C 2.406 178.700 176.300 -0.010 0.000 0.978 386 D CA 1.570 55.565 54.000 -0.009 0.000 0.829 386 D CB -1.099 39.694 40.800 -0.010 0.000 0.981 386 D HN 0.077 nan 8.370 nan 0.000 0.464 387 G N 1.189 109.983 108.800 -0.011 0.000 2.545 387 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 387 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 387 G C 1.586 176.481 174.900 -0.008 0.000 1.218 387 G CA 1.031 46.124 45.100 -0.011 0.000 0.787 387 G HN 0.246 nan 8.290 nan 0.000 0.571 388 R N 0.821 121.316 120.500 -0.008 0.000 2.096 388 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 388 R C 2.991 179.292 176.300 0.000 0.000 1.139 388 R CA 1.328 57.425 56.100 -0.005 0.000 0.952 388 R CB -0.713 29.581 30.300 -0.009 0.000 0.854 388 R HN 0.361 nan 8.270 nan 0.000 0.436 389 A N 1.774 124.592 122.820 -0.002 0.000 1.873 389 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 389 A C 2.213 179.798 177.584 0.001 0.000 1.193 389 A CA 1.899 53.936 52.037 -0.001 0.000 0.629 389 A CB -0.544 18.454 19.000 -0.004 0.000 0.826 389 A HN 0.174 nan 8.150 nan 0.000 0.447 390 R N -0.367 120.131 120.500 -0.002 0.000 2.122 390 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 390 R C 1.973 178.275 176.300 0.003 0.000 1.129 390 R CA 2.110 58.207 56.100 -0.004 0.000 0.925 390 R CB -1.343 28.950 30.300 -0.012 0.000 0.850 390 R HN 0.461 nan 8.270 nan 0.000 0.431 391 L N 0.619 121.848 121.223 0.010 0.000 1.991 391 L HA -0.276 4.064 4.340 -0.000 0.000 0.221 391 L C 2.286 179.183 176.870 0.045 0.000 1.079 391 L CA 2.935 57.793 54.840 0.031 0.000 0.778 391 L CB -1.427 40.659 42.059 0.045 0.000 0.893 391 L HN 0.559 nan 8.230 nan 0.000 0.437 392 S N -2.721 113.003 115.700 0.040 0.000 2.400 392 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 392 S C 1.838 176.456 174.600 0.029 0.000 1.025 392 S CA 1.610 59.835 58.200 0.043 0.000 0.993 392 S CB -1.364 61.853 63.200 0.028 0.000 0.808 392 S HN 0.617 nan 8.310 nan 0.000 0.478 393 T N 2.381 116.946 114.554 0.018 0.000 2.788 393 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 393 T C 1.487 176.195 174.700 0.014 0.000 1.044 393 T CA 1.444 63.551 62.100 0.012 0.000 1.139 393 T CB -0.357 68.514 68.868 0.005 0.000 0.867 393 T HN 0.249 nan 8.240 nan 0.000 0.454 394 L N 0.615 121.848 121.223 0.017 0.000 2.145 394 L HA 0.340 4.679 4.340 -0.000 0.000 0.201 394 L C 2.755 179.640 176.870 0.025 0.000 1.075 394 L CA 1.129 55.981 54.840 0.020 0.000 0.773 394 L CB -1.326 40.737 42.059 0.007 0.000 0.936 394 L HN 0.156 nan 8.230 nan 0.000 0.451 395 A N 0.100 122.936 122.820 0.027 0.000 1.834 395 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 395 A C 2.293 179.879 177.584 0.004 0.000 1.203 395 A CA 1.890 53.932 52.037 0.009 0.000 0.621 395 A CB -1.081 17.975 19.000 0.094 0.000 0.841 395 A HN 0.307 nan 8.150 nan 0.000 0.446 396 L N -0.324 120.914 121.223 0.026 0.000 2.011 396 L HA -0.248 4.092 4.340 -0.000 0.000 0.225 396 L C -0.187 176.684 176.870 0.002 0.000 1.084 396 L CA 2.401 57.251 54.840 0.017 0.000 0.791 396 L CB -1.920 40.150 42.059 0.019 0.000 0.898 396 L HN 0.253 nan 8.230 nan 0.000 0.440 397 P HA -0.224 nan 4.420 nan 0.000 0.218 397 P C 1.825 179.115 177.300 -0.017 0.000 1.154 397 P CA 1.634 64.732 63.100 -0.003 0.000 0.872 397 P CB 0.027 31.732 31.700 0.007 0.000 0.790 398 L N -1.568 119.640 121.223 -0.026 0.000 1.993 398 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 398 L C 2.519 179.353 176.870 -0.061 0.000 1.074 398 L CA 1.344 56.147 54.840 -0.062 0.000 0.746 398 L CB -1.060 40.940 42.059 -0.099 0.000 0.896 398 L HN -0.134 nan 8.230 nan 0.000 0.435 399 I N 0.350 120.888 120.570 -0.052 0.000 2.229 399 I HA -0.372 3.798 4.170 -0.000 0.000 0.250 399 I C 2.718 178.827 176.117 -0.014 0.000 1.096 399 I CA 1.836 63.120 61.300 -0.026 0.000 1.358 399 I CB -0.525 37.480 38.000 0.008 0.000 1.047 399 I HN 0.430 nan 8.210 nan 0.000 0.422 400 S N 0.073 115.764 115.700 -0.015 0.000 2.474 400 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 400 S C 1.768 176.351 174.600 -0.028 0.000 0.997 400 S CA 0.750 58.941 58.200 -0.015 0.000 0.949 400 S CB -0.328 62.864 63.200 -0.012 0.000 0.766 400 S HN 0.556 nan 8.310 nan 0.000 0.517 401 Q N 0.589 120.365 119.800 -0.039 0.000 2.378 401 Q HA 0.189 4.529 4.340 -0.000 0.000 0.205 401 Q C -0.119 175.843 176.000 -0.064 0.000 0.954 401 Q CA 0.260 56.030 55.803 -0.056 0.000 0.901 401 Q CB 0.021 28.722 28.738 -0.061 0.000 0.981 401 Q HN 0.398 nan 8.270 nan 0.000 0.483 402 V N 4.884 124.771 119.914 -0.045 0.000 2.403 402 V HA 0.061 4.181 4.120 -0.000 0.000 0.265 402 V C -1.845 174.224 176.094 -0.042 0.000 1.034 402 V CA -0.968 61.308 62.300 -0.040 0.000 1.036 402 V CB -0.076 31.741 31.823 -0.011 0.000 1.032 402 V HN 0.138 nan 8.190 nan 0.000 0.478 403 P HA 0.403 nan 4.420 nan 0.000 0.276 403 P C 0.148 177.421 177.300 -0.045 0.000 1.244 403 P CA 0.233 63.297 63.100 -0.060 0.000 0.801 403 P CB 1.351 32.998 31.700 -0.089 0.000 1.006 404 G N 1.649 110.430 108.800 -0.032 0.000 2.897 404 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.436 404 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.436 404 G C 0.609 175.506 174.900 -0.005 0.000 1.079 404 G CA -0.206 44.879 45.100 -0.024 0.000 1.090 404 G HN 0.506 nan 8.290 nan 0.000 0.480 405 E N 0.716 120.917 120.200 0.001 0.000 2.055 405 E HA -0.256 4.094 4.350 -0.000 0.000 0.209 405 E C 2.695 179.316 176.600 0.034 0.000 1.036 405 E CA 2.206 58.615 56.400 0.016 0.000 0.849 405 E CB -0.277 29.431 29.700 0.013 0.000 0.767 405 E HN 0.649 nan 8.360 nan 0.000 0.461 406 T N 2.160 116.731 114.554 0.028 0.000 2.602 406 T HA -0.272 4.078 4.350 -0.000 0.000 0.264 406 T C 1.792 176.542 174.700 0.083 0.000 1.085 406 T CA 1.641 63.766 62.100 0.042 0.000 1.164 406 T CB -0.518 68.358 68.868 0.013 0.000 0.860 406 T HN 0.147 nan 8.240 nan 0.000 0.442 407 L N 0.396 121.659 121.223 0.067 0.000 1.976 407 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 407 L C 2.925 179.893 176.870 0.164 0.000 1.071 407 L CA 1.769 56.682 54.840 0.121 0.000 0.746 407 L CB -0.466 41.633 42.059 0.067 0.000 0.890 407 L HN 0.251 nan 8.230 nan 0.000 0.432 408 R N 0.117 120.672 120.500 0.092 0.000 2.136 408 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 408 R C 2.267 178.621 176.300 0.090 0.000 1.131 408 R CA 2.496 58.641 56.100 0.074 0.000 0.937 408 R CB -0.531 29.791 30.300 0.037 0.000 0.863 408 R HN 0.423 nan 8.270 nan 0.000 0.435 409 I N -0.364 120.258 120.570 0.088 0.000 2.151 409 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 409 I C 2.345 178.530 176.117 0.113 0.000 1.080 409 I CA 1.639 62.988 61.300 0.083 0.000 1.339 409 I CB -0.509 37.537 38.000 0.077 0.000 1.039 409 I HN 0.330 nan 8.210 nan 0.000 0.409 410 Y N 1.589 121.915 120.300 0.043 0.000 2.145 410 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 410 Y C 2.335 178.288 175.900 0.089 0.000 1.145 410 Y CA 1.587 59.720 58.100 0.055 0.000 1.148 410 Y CB -0.351 38.144 38.460 0.059 0.000 0.981 410 Y HN 0.004 nan 8.280 nan 0.000 0.507 411 L N -0.132 121.132 121.223 0.068 0.000 2.083 411 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 411 L C 2.616 179.527 176.870 0.069 0.000 1.083 411 L CA 1.453 56.344 54.840 0.085 0.000 0.752 411 L CB -0.537 41.632 42.059 0.183 0.000 0.899 411 L HN 0.208 nan 8.230 nan 0.000 0.433 412 R N -0.532 119.991 120.500 0.038 0.000 2.083 412 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 412 R C 2.311 178.578 176.300 -0.055 0.000 1.137 412 R CA 1.134 57.247 56.100 0.023 0.000 0.951 412 R CB -0.407 29.904 30.300 0.019 0.000 0.851 412 R HN 0.431 nan 8.270 nan 0.000 0.434 413 Q N 0.737 120.470 119.800 -0.112 0.000 2.014 413 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 413 Q C 2.044 177.894 176.000 -0.249 0.000 0.993 413 Q CA 1.564 57.271 55.803 -0.161 0.000 0.850 413 Q CB -0.134 28.497 28.738 -0.178 0.000 0.916 413 Q HN 0.342 nan 8.270 nan 0.000 0.417 414 E N 0.575 120.535 120.200 -0.400 0.000 2.033 414 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 414 E C 2.126 178.357 176.600 -0.615 0.000 1.011 414 E CA 0.857 56.915 56.400 -0.570 0.000 0.815 414 E CB -0.591 28.645 29.700 -0.772 0.000 0.755 414 E HN 0.215 nan 8.360 nan 0.000 0.451 415 L N 1.004 121.949 121.223 -0.464 0.000 2.043 415 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 415 L C 2.202 178.978 176.870 -0.157 0.000 1.075 415 L CA 2.520 57.230 54.840 -0.217 0.000 0.752 415 L CB -1.114 41.034 42.059 0.148 0.000 0.891 415 L HN 0.156 nan 8.230 nan 0.000 0.432 416 G N -0.721 108.002 108.800 -0.129 0.000 2.446 416 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 416 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 416 G C 1.392 176.225 174.900 -0.113 0.000 1.168 416 G CA 0.931 45.975 45.100 -0.093 0.000 0.771 416 G HN 0.515 nan 8.290 nan 0.000 0.551 417 N N 1.010 119.616 118.700 -0.157 0.000 2.142 417 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 417 N C 2.039 177.461 175.510 -0.147 0.000 1.023 417 N CA 0.938 53.903 53.050 -0.142 0.000 0.852 417 N CB -0.355 38.037 38.487 -0.158 0.000 0.998 417 N HN 0.356 nan 8.380 nan 0.000 0.424 418 K N 0.085 120.357 120.400 -0.214 0.000 2.281 418 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 418 K C 0.916 177.453 176.600 -0.106 0.000 1.046 418 K CA 0.623 56.801 56.287 -0.181 0.000 0.938 418 K CB 0.036 32.373 32.500 -0.271 0.000 0.737 418 K HN 0.065 nan 8.250 nan 0.000 0.458 419 L N -0.763 120.404 121.223 -0.094 0.000 2.554 419 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 419 L C 1.373 178.215 176.870 -0.048 0.000 1.104 419 L CA 1.103 55.910 54.840 -0.055 0.000 0.866 419 L CB -0.109 41.925 42.059 -0.042 0.000 1.047 419 L HN 0.421 nan 8.230 nan 0.000 0.468 420 G N -0.250 108.515 108.800 -0.058 0.000 2.184 420 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 420 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 420 G C 0.696 175.574 174.900 -0.038 0.000 0.975 420 G CA 0.420 45.493 45.100 -0.045 0.000 0.642 420 G HN 0.312 nan 8.290 nan 0.000 0.536 421 I N 1.091 121.637 120.570 -0.039 0.000 3.060 421 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 421 I C 1.777 177.875 176.117 -0.032 0.000 1.190 421 I CA -0.557 60.725 61.300 -0.031 0.000 1.363 421 I CB 0.300 38.282 38.000 -0.029 0.000 1.396 421 I HN -0.024 nan 8.210 nan 0.000 0.607 422 L N 1.832 123.040 121.223 -0.024 0.000 3.013 422 L HA 0.308 4.648 4.340 -0.000 0.000 0.181 422 L C 1.547 178.404 176.870 -0.021 0.000 1.369 422 L CA 1.321 56.147 54.840 -0.023 0.000 1.743 422 L CB -1.869 40.180 42.059 -0.017 0.000 1.790 422 L HN 0.736 nan 8.230 nan 0.000 0.899 423 D N -0.372 120.019 120.400 -0.015 0.000 3.084 423 D HA 0.140 4.780 4.640 -0.000 0.000 0.294 423 D C 1.547 177.841 176.300 -0.010 0.000 1.165 423 D CA 0.876 54.868 54.000 -0.013 0.000 1.008 423 D CB -0.554 40.240 40.800 -0.009 0.000 1.266 423 D HN 0.447 nan 8.370 nan 0.000 0.449 424 D N -0.368 120.027 120.400 -0.008 0.000 2.355 424 D HA 0.395 5.035 4.640 -0.000 0.000 0.218 424 D C 2.013 178.309 176.300 -0.006 0.000 1.004 424 D CA 1.572 55.569 54.000 -0.005 0.000 0.880 424 D CB -0.531 40.266 40.800 -0.004 0.000 0.911 424 D HN 0.666 nan 8.370 nan 0.000 0.528 425 S N -1.193 114.503 115.700 -0.008 0.000 2.575 425 S HA 0.456 4.926 4.470 -0.000 0.000 0.215 425 S C 1.533 176.130 174.600 -0.006 0.000 0.966 425 S CA 0.866 59.062 58.200 -0.007 0.000 0.911 425 S CB -0.322 62.873 63.200 -0.009 0.000 0.780 425 S HN 0.831 nan 8.310 nan 0.000 0.514 426 Q N 0.697 120.494 119.800 -0.006 0.000 2.344 426 Q HA 0.702 5.042 4.340 -0.000 0.000 0.253 426 Q C 0.117 176.118 176.000 0.002 0.000 1.050 426 Q CA -0.075 55.727 55.803 -0.003 0.000 0.912 426 Q CB -1.144 27.591 28.738 -0.004 0.000 1.258 426 Q HN 1.367 nan 8.270 nan 0.000 0.443 427 L N 1.415 122.640 121.223 0.003 0.000 2.654 427 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 427 L C 0.541 177.414 176.870 0.006 0.000 1.169 427 L CA 0.690 55.533 54.840 0.004 0.000 0.947 427 L CB -1.339 40.723 42.059 0.004 0.000 1.232 427 L HN 1.224 nan 8.230 nan 0.000 0.486 428 E N 0.000 120.202 120.200 0.004 0.000 2.725 428 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 428 E CA 0.000 56.402 56.400 0.004 0.000 0.976 428 E CB 0.000 29.703 29.700 0.005 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440