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 1fzc_1_E DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPFF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.952 176.870 0.137 0.000 1.165 151 L CA 0.000 54.907 54.840 0.112 0.000 0.813 151 L CB 0.000 42.169 42.059 0.182 0.000 0.961 152 Y N 0.844 121.143 120.300 -0.001 0.000 2.517 152 Y HA 0.372 4.922 4.550 -0.000 0.000 0.281 152 Y C 1.891 177.791 175.900 -0.001 0.000 1.125 152 Y CA 0.516 58.615 58.100 -0.001 0.000 1.283 152 Y CB -1.095 37.364 38.460 -0.001 0.000 1.042 152 Y HN 0.186 nan 8.280 nan 0.000 0.547 153 I N 1.885 122.078 120.570 -0.627 0.000 2.462 153 I HA -0.312 3.858 4.170 -0.000 0.000 0.259 153 I C 0.829 176.802 176.117 -0.239 0.000 1.156 153 I CA 1.240 62.211 61.300 -0.549 0.000 1.417 153 I CB -1.112 36.650 38.000 -0.396 0.000 1.088 153 I HN 0.346 nan 8.210 nan 0.000 0.442 154 D N 1.415 121.738 120.400 -0.130 0.000 2.400 154 D HA -0.148 4.492 4.640 -0.000 0.000 0.242 154 D C 1.812 178.085 176.300 -0.045 0.000 1.077 154 D CA 0.401 54.363 54.000 -0.063 0.000 0.943 154 D CB -0.011 40.773 40.800 -0.026 0.000 0.882 154 D HN 0.655 nan 8.370 nan 0.000 0.529 155 E N 0.556 120.720 120.200 -0.061 0.000 2.016 155 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 155 E C 1.882 178.463 176.600 -0.032 0.000 0.985 155 E CA 1.426 57.811 56.400 -0.025 0.000 0.802 155 E CB -1.021 28.675 29.700 -0.007 0.000 0.762 155 E HN 0.164 nan 8.360 nan 0.000 0.448 156 T N -0.317 114.204 114.554 -0.054 0.000 2.984 156 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 156 T C 1.857 176.537 174.700 -0.033 0.000 1.163 156 T CA 1.378 63.451 62.100 -0.045 0.000 1.103 156 T CB -0.702 68.128 68.868 -0.063 0.000 0.798 156 T HN 0.097 nan 8.240 nan 0.000 0.586 157 V N 1.394 121.290 119.914 -0.030 0.000 2.649 157 V HA 0.082 4.202 4.120 -0.000 0.000 0.248 157 V C 2.333 178.419 176.094 -0.014 0.000 1.054 157 V CA 1.759 64.046 62.300 -0.021 0.000 1.073 157 V CB -0.578 31.233 31.823 -0.020 0.000 0.699 157 V HN 0.723 nan 8.190 nan 0.000 0.463 158 N N -1.494 117.199 118.700 -0.011 0.000 2.170 158 N HA 0.056 4.796 4.740 -0.000 0.000 0.222 158 N C 1.391 176.899 175.510 -0.004 0.000 1.218 158 N CA 0.474 53.521 53.050 -0.006 0.000 0.889 158 N CB 0.705 39.191 38.487 -0.002 0.000 1.083 158 N HN 0.328 nan 8.380 nan 0.000 0.520 159 S N 0.331 116.026 115.700 -0.007 0.000 2.885 159 S HA 0.168 4.637 4.470 -0.000 0.000 0.172 159 S C 1.334 175.929 174.600 -0.008 0.000 0.703 159 S CA 0.193 58.390 58.200 -0.005 0.000 0.820 159 S CB -0.276 62.921 63.200 -0.004 0.000 0.766 159 S HN 0.213 nan 8.310 nan 0.000 0.605 160 N N 2.402 121.094 118.700 -0.013 0.000 2.006 160 N HA -0.039 4.701 4.740 -0.000 0.000 0.196 160 N C 1.937 177.439 175.510 -0.013 0.000 1.057 160 N CA 1.626 54.668 53.050 -0.014 0.000 0.853 160 N CB -1.089 37.387 38.487 -0.019 0.000 1.051 160 N HN 0.385 nan 8.380 nan 0.000 0.423 161 I N 1.307 121.867 120.570 -0.016 0.000 2.203 161 I HA -0.302 3.868 4.170 -0.000 0.000 0.237 161 I C -0.798 175.313 176.117 -0.010 0.000 0.993 161 I CA 2.078 63.370 61.300 -0.013 0.000 1.277 161 I CB -2.110 35.882 38.000 -0.015 0.000 0.984 161 I HN 0.172 nan 8.210 nan 0.000 0.402 162 P HA -0.101 nan 4.420 nan 0.000 0.225 162 P C 1.553 178.850 177.300 -0.006 0.000 1.148 162 P CA 1.719 64.815 63.100 -0.007 0.000 0.779 162 P CB -0.172 31.525 31.700 -0.006 0.000 0.780 163 T N -4.238 110.313 114.554 -0.006 0.000 2.901 163 T HA -0.012 4.338 4.350 -0.000 0.000 0.252 163 T C 1.816 176.512 174.700 -0.006 0.000 1.035 163 T CA 0.492 62.589 62.100 -0.005 0.000 1.142 163 T CB -1.057 67.808 68.868 -0.005 0.000 0.869 163 T HN -0.111 nan 8.240 nan 0.000 0.442 164 N N 2.005 120.701 118.700 -0.007 0.000 2.036 164 N HA -0.102 4.638 4.740 -0.000 0.000 0.199 164 N C 1.913 177.419 175.510 -0.006 0.000 1.036 164 N CA 1.717 54.763 53.050 -0.007 0.000 0.870 164 N CB -0.624 37.858 38.487 -0.008 0.000 1.055 164 N HN 0.388 nan 8.380 nan 0.000 0.436 165 L N 0.785 122.004 121.223 -0.007 0.000 2.353 165 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 165 L C 2.402 179.268 176.870 -0.006 0.000 1.133 165 L CA 0.750 55.586 54.840 -0.006 0.000 0.798 165 L CB -0.251 41.805 42.059 -0.006 0.000 0.922 165 L HN 0.201 nan 8.230 nan 0.000 0.445 166 R N -1.106 119.391 120.500 -0.005 0.000 2.100 166 R HA -0.039 4.301 4.340 -0.000 0.000 0.220 166 R C 2.222 178.519 176.300 -0.005 0.000 1.091 166 R CA 0.522 56.619 56.100 -0.005 0.000 0.986 166 R CB 0.181 30.478 30.300 -0.005 0.000 0.888 166 R HN 0.115 nan 8.270 nan 0.000 0.444 167 V N 1.092 121.003 119.914 -0.006 0.000 2.256 167 V HA -0.214 3.906 4.120 -0.000 0.000 0.240 167 V C 2.083 178.174 176.094 -0.006 0.000 1.036 167 V CA 1.420 63.716 62.300 -0.006 0.000 1.008 167 V CB -0.360 31.459 31.823 -0.006 0.000 0.648 167 V HN 0.152 nan 8.190 nan 0.000 0.453 168 L N 0.306 121.525 121.223 -0.006 0.000 1.976 168 L HA -0.286 4.054 4.340 -0.000 0.000 0.223 168 L C 2.600 179.467 176.870 -0.006 0.000 1.081 168 L CA 2.752 57.589 54.840 -0.006 0.000 0.784 168 L CB -1.066 40.990 42.059 -0.005 0.000 0.896 168 L HN 0.353 nan 8.230 nan 0.000 0.438 169 R N -1.038 119.459 120.500 -0.006 0.000 2.139 169 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 169 R C 2.376 178.673 176.300 -0.006 0.000 1.145 169 R CA 1.680 57.777 56.100 -0.006 0.000 0.976 169 R CB -0.290 30.007 30.300 -0.005 0.000 0.866 169 R HN 0.328 nan 8.270 nan 0.000 0.449 170 S N 0.899 116.595 115.700 -0.007 0.000 2.335 170 S HA -0.097 4.373 4.470 -0.000 0.000 0.216 170 S C 1.946 176.541 174.600 -0.008 0.000 1.032 170 S CA 1.376 59.572 58.200 -0.007 0.000 1.000 170 S CB -0.290 62.906 63.200 -0.007 0.000 0.928 170 S HN 0.503 nan 8.310 nan 0.000 0.434 171 I N 0.385 120.950 120.570 -0.009 0.000 2.145 171 I HA -0.243 3.927 4.170 -0.000 0.000 0.244 171 I C 2.214 178.325 176.117 -0.010 0.000 1.075 171 I CA 1.765 63.059 61.300 -0.010 0.000 1.332 171 I CB -1.098 36.896 38.000 -0.010 0.000 1.033 171 I HN 0.252 nan 8.210 nan 0.000 0.410 172 L N 1.035 122.253 121.223 -0.009 0.000 2.043 172 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 172 L C 2.744 179.608 176.870 -0.009 0.000 1.075 172 L CA 1.977 56.812 54.840 -0.008 0.000 0.752 172 L CB -0.518 41.537 42.059 -0.007 0.000 0.891 172 L HN 0.395 nan 8.230 nan 0.000 0.432 173 E N -1.055 119.140 120.200 -0.009 0.000 2.435 173 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 173 E C 1.584 178.179 176.600 -0.010 0.000 1.029 173 E CA 0.353 56.748 56.400 -0.009 0.000 0.865 173 E CB -0.184 29.511 29.700 -0.008 0.000 0.833 173 E HN 0.454 nan 8.360 nan 0.000 0.510 174 N N 1.603 120.296 118.700 -0.010 0.000 2.290 174 N HA -0.070 4.670 4.740 -0.000 0.000 0.179 174 N C 1.755 177.257 175.510 -0.013 0.000 1.016 174 N CA 0.559 53.602 53.050 -0.012 0.000 0.871 174 N CB 0.098 38.578 38.487 -0.012 0.000 0.987 174 N HN 0.202 nan 8.380 nan 0.000 0.431 175 L N 0.717 121.932 121.223 -0.014 0.000 2.093 175 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 175 L C 2.769 179.630 176.870 -0.014 0.000 1.085 175 L CA 0.790 55.621 54.840 -0.015 0.000 0.755 175 L CB -0.380 41.670 42.059 -0.015 0.000 0.904 175 L HN 0.199 nan 8.230 nan 0.000 0.435 176 R N 0.474 120.966 120.500 -0.013 0.000 2.105 176 R HA -0.158 4.181 4.340 -0.000 0.000 0.239 176 R C 2.438 178.730 176.300 -0.013 0.000 1.135 176 R CA 1.865 57.958 56.100 -0.012 0.000 0.967 176 R CB -0.049 30.244 30.300 -0.010 0.000 0.861 176 R HN 0.434 nan 8.270 nan 0.000 0.442 177 S N -0.381 115.311 115.700 -0.013 0.000 2.446 177 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 177 S C 1.632 176.223 174.600 -0.015 0.000 1.016 177 S CA 0.341 58.533 58.200 -0.013 0.000 0.943 177 S CB 0.042 63.235 63.200 -0.012 0.000 0.786 177 S HN 0.277 nan 8.310 nan 0.000 0.508 178 K N 1.130 121.520 120.400 -0.016 0.000 2.057 178 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 178 K C 1.992 178.580 176.600 -0.019 0.000 1.050 178 K CA 1.079 57.355 56.287 -0.018 0.000 0.935 178 K CB -0.340 32.149 32.500 -0.019 0.000 0.715 178 K HN 0.330 nan 8.250 nan 0.000 0.439 179 I N 1.846 122.405 120.570 -0.018 0.000 2.091 179 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 179 I C 2.602 178.707 176.117 -0.020 0.000 1.061 179 I CA 1.823 63.111 61.300 -0.019 0.000 1.317 179 I CB -0.581 37.410 38.000 -0.017 0.000 1.031 179 I HN 0.297 nan 8.210 nan 0.000 0.401 180 Q N 1.111 120.900 119.800 -0.018 0.000 2.297 180 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 180 Q C 1.816 177.804 176.000 -0.021 0.000 0.962 180 Q CA 1.460 57.252 55.803 -0.019 0.000 0.879 180 Q CB -0.387 28.341 28.738 -0.017 0.000 0.947 180 Q HN 0.184 nan 8.270 nan 0.000 0.462 181 K N 0.715 121.102 120.400 -0.020 0.000 2.155 181 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 181 K C 1.619 178.204 176.600 -0.025 0.000 1.052 181 K CA 1.120 57.395 56.287 -0.021 0.000 0.948 181 K CB -0.227 32.262 32.500 -0.019 0.000 0.728 181 K HN 0.396 nan 8.250 nan 0.000 0.448 182 L N 0.135 121.343 121.223 -0.025 0.000 2.109 182 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 182 L C 2.168 179.018 176.870 -0.032 0.000 1.086 182 L CA 1.193 56.016 54.840 -0.028 0.000 0.760 182 L CB -0.314 41.730 42.059 -0.026 0.000 0.910 182 L HN 0.229 nan 8.230 nan 0.000 0.437 183 E N -0.603 119.579 120.200 -0.030 0.000 2.204 183 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 183 E C 2.273 178.848 176.600 -0.041 0.000 0.990 183 E CA 1.280 57.660 56.400 -0.033 0.000 0.821 183 E CB 0.051 29.734 29.700 -0.028 0.000 0.750 183 E HN 0.294 nan 8.360 nan 0.000 0.477 184 S N 0.216 115.893 115.700 -0.038 0.000 2.446 184 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 184 S C 1.301 175.869 174.600 -0.053 0.000 1.016 184 S CA 0.706 58.880 58.200 -0.043 0.000 0.943 184 S CB 0.098 63.278 63.200 -0.033 0.000 0.786 184 S HN 0.121 nan 8.310 nan 0.000 0.508 185 D N 1.102 121.474 120.400 -0.048 0.000 2.123 185 D HA -0.005 4.634 4.640 -0.000 0.000 0.200 185 D C 2.032 178.288 176.300 -0.073 0.000 0.976 185 D CA 0.929 54.898 54.000 -0.051 0.000 0.831 185 D CB -0.436 40.343 40.800 -0.035 0.000 0.974 185 D HN 0.279 nan 8.370 nan 0.000 0.469 186 V N 0.741 120.616 119.914 -0.065 0.000 2.427 186 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 186 V C 2.530 178.567 176.094 -0.095 0.000 1.051 186 V CA 1.856 64.115 62.300 -0.068 0.000 1.048 186 V CB -0.410 31.384 31.823 -0.049 0.000 0.666 186 V HN 0.246 nan 8.190 nan 0.000 0.456 187 S N 0.518 116.161 115.700 -0.095 0.000 2.406 187 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 187 S C 2.072 176.562 174.600 -0.183 0.000 1.020 187 S CA 1.375 59.508 58.200 -0.112 0.000 0.965 187 S CB -0.215 62.937 63.200 -0.080 0.000 0.798 187 S HN 0.544 nan 8.310 nan 0.000 0.488 188 A N 0.809 123.497 122.820 -0.220 0.000 1.930 188 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 188 A C 2.194 179.327 177.584 -0.752 0.000 1.175 188 A CA 1.746 53.538 52.037 -0.407 0.000 0.627 188 A CB -0.915 17.912 19.000 -0.287 0.000 0.815 188 A HN 0.619 nan 8.150 nan 0.000 0.443 189 Q N -0.645 118.889 119.800 -0.443 0.000 2.172 189 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 189 Q C 1.955 177.818 176.000 -0.227 0.000 0.964 189 Q CA 1.476 57.083 55.803 -0.328 0.000 0.855 189 Q CB -0.344 28.342 28.738 -0.086 0.000 0.918 189 Q HN 0.615 nan 8.270 nan 0.000 0.444 190 M N -0.181 119.307 119.600 -0.187 0.000 2.159 190 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 190 M C 1.598 177.831 176.300 -0.113 0.000 1.063 190 M CA 1.392 56.625 55.300 -0.112 0.000 1.110 190 M CB -0.421 32.126 32.600 -0.088 0.000 1.374 190 M HN 0.164 nan 8.290 nan 0.000 0.411 191 E N 0.029 120.110 120.200 -0.198 0.000 2.072 191 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 191 E C 1.753 178.342 176.600 -0.019 0.000 0.985 191 E CA 1.350 57.673 56.400 -0.129 0.000 0.801 191 E CB -0.539 29.066 29.700 -0.159 0.000 0.750 191 E HN 0.478 nan 8.360 nan 0.000 0.452 192 Y N -0.455 119.840 120.300 -0.009 0.000 2.224 192 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 192 Y C 2.253 178.148 175.900 -0.007 0.000 1.146 192 Y CA 0.171 58.266 58.100 -0.009 0.000 1.182 192 Y CB -1.188 37.266 38.460 -0.011 0.000 0.983 192 Y HN 0.071 nan 8.280 nan 0.000 0.524 193 C N 0.515 119.880 119.300 0.108 0.000 2.526 193 C HA -0.012 4.448 4.460 -0.000 0.000 0.286 193 C C 2.263 177.279 174.990 0.043 0.000 1.416 193 C CA 0.079 59.136 59.018 0.064 0.000 1.671 193 C CB -1.867 25.893 27.740 0.033 0.000 1.650 193 C HN 0.432 nan 8.230 nan 0.000 0.590 194 R N 0.098 120.627 120.500 0.048 0.000 2.240 194 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 194 R C 0.396 176.716 176.300 0.033 0.000 1.011 194 R CA 0.725 56.845 56.100 0.032 0.000 1.007 194 R CB 0.044 30.361 30.300 0.029 0.000 0.911 194 R HN 0.431 nan 8.270 nan 0.000 0.468 195 T N 1.448 116.028 114.554 0.044 0.000 2.907 195 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 195 T C -2.415 172.303 174.700 0.030 0.000 1.043 195 T CA -1.360 60.759 62.100 0.032 0.000 1.003 195 T CB 2.532 71.418 68.868 0.030 0.000 1.084 195 T HN -0.031 nan 8.240 nan 0.000 0.483 196 P HA 0.510 nan 4.420 nan 0.000 0.283 196 P C -0.556 176.750 177.300 0.010 0.000 1.278 196 P CA -0.632 62.478 63.100 0.016 0.000 0.834 196 P CB 0.543 32.251 31.700 0.012 0.000 1.150 197 C N -0.762 118.542 119.300 0.008 0.000 2.534 197 C HA 0.802 5.262 4.460 -0.000 0.000 0.385 197 C C 0.638 175.628 174.990 0.000 0.000 1.264 197 C CA -0.297 58.722 59.018 0.001 0.000 2.342 197 C CB -0.111 27.629 27.740 0.001 0.000 2.564 197 C HN 0.710 nan 8.230 nan 0.000 0.603 198 T N -0.209 114.342 114.554 -0.004 0.000 2.907 198 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 198 T C -0.429 174.266 174.700 -0.007 0.000 1.043 198 T CA -0.446 61.651 62.100 -0.005 0.000 1.003 198 T CB 1.221 70.086 68.868 -0.006 0.000 1.084 198 T HN 1.839 nan 8.240 nan 0.000 0.483 199 V N -1.538 118.373 119.914 -0.006 0.000 3.040 199 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 199 V C -0.553 175.536 176.094 -0.008 0.000 1.115 199 V CA -0.972 61.322 62.300 -0.008 0.000 0.998 199 V CB 2.066 33.887 31.823 -0.004 0.000 1.042 199 V HN 0.988 nan 8.190 nan 0.000 0.433 200 S N 1.034 116.728 115.700 -0.010 0.000 2.539 200 S HA 0.360 4.830 4.470 -0.000 0.000 0.235 200 S C -0.503 174.097 174.600 -0.001 0.000 1.326 200 S CA -0.348 57.848 58.200 -0.006 0.000 1.183 200 S CB 0.574 63.769 63.200 -0.009 0.000 1.073 200 S HN 0.890 nan 8.310 nan 0.000 0.480 201 c N 4.150 122.752 118.600 0.004 0.000 2.116 201 c HA 0.331 4.901 4.570 -0.000 0.000 0.367 201 c C 0.855 174.951 174.090 0.010 0.000 1.039 201 c CA -1.518 54.819 56.329 0.012 0.000 1.465 201 c CB -1.853 40.663 42.510 0.010 0.000 1.783 201 c HN 0.677 nan 8.230 nan 0.000 0.470 202 N N 1.975 120.687 118.700 0.020 0.000 2.395 202 N HA 0.165 4.905 4.740 -0.000 0.000 0.246 202 N C -0.231 175.272 175.510 -0.011 0.000 1.246 202 N CA 0.419 53.477 53.050 0.012 0.000 0.879 202 N CB 0.803 39.308 38.487 0.030 0.000 1.098 202 N HN 0.552 nan 8.380 nan 0.000 0.444 203 I N 2.930 123.484 120.570 -0.026 0.000 2.315 203 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 203 I C -1.782 174.291 176.117 -0.073 0.000 1.006 203 I CA -1.821 59.448 61.300 -0.051 0.000 1.265 203 I CB 0.784 38.767 38.000 -0.029 0.000 1.387 203 I HN 0.203 nan 8.210 nan 0.000 0.475 204 P HA 0.010 nan 4.420 nan 0.000 0.265 204 P C 1.038 178.313 177.300 -0.041 0.000 1.193 204 P CA -0.220 62.803 63.100 -0.128 0.000 0.765 204 P CB 0.735 32.298 31.700 -0.228 0.000 0.823 205 V N 2.790 122.687 119.914 -0.028 0.000 2.332 205 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 205 V C 1.454 177.557 176.094 0.015 0.000 1.055 205 V CA 1.361 63.656 62.300 -0.008 0.000 1.038 205 V CB -0.350 31.466 31.823 -0.012 0.000 0.651 205 V HN 0.445 nan 8.190 nan 0.000 0.450 206 V N 0.089 120.029 119.914 0.043 0.000 2.637 206 V HA 0.445 4.565 4.120 -0.000 0.000 0.296 206 V C 0.132 176.272 176.094 0.076 0.000 1.046 206 V CA 0.889 63.222 62.300 0.054 0.000 1.066 206 V CB 1.467 33.326 31.823 0.060 0.000 0.968 206 V HN 0.481 nan 8.190 nan 0.000 0.483 207 S N 3.231 118.942 115.700 0.019 0.000 2.625 207 S HA 0.965 5.435 4.470 -0.000 0.000 0.271 207 S C -0.384 174.191 174.600 -0.042 0.000 1.161 207 S CA 0.130 58.330 58.200 -0.001 0.000 0.820 207 S CB 1.729 64.927 63.200 -0.004 0.000 1.137 207 S HN 1.535 nan 8.310 nan 0.000 0.470 208 G N 1.025 109.787 108.800 -0.064 0.000 2.428 208 G HA2 0.316 4.276 3.960 -0.000 0.000 0.305 208 G HA3 0.316 4.276 3.960 -0.000 0.000 0.305 208 G C -0.482 174.369 174.900 -0.083 0.000 1.260 208 G CA -0.432 44.627 45.100 -0.068 0.000 0.853 208 G HN 0.593 nan 8.290 nan 0.000 0.480 209 K N -0.138 120.221 120.400 -0.069 0.000 2.155 209 K HA 0.114 4.433 4.320 -0.000 0.000 0.203 209 K C 0.328 176.878 176.600 -0.083 0.000 1.052 209 K CA 1.873 58.121 56.287 -0.065 0.000 0.948 209 K CB 0.065 32.548 32.500 -0.028 0.000 0.728 209 K HN 0.579 nan 8.250 nan 0.000 0.448 210 E N -2.963 117.184 120.200 -0.088 0.000 2.435 210 E HA 0.112 4.462 4.350 -0.000 0.000 0.277 210 E C 0.201 176.725 176.600 -0.127 0.000 1.106 210 E CA -0.681 55.663 56.400 -0.094 0.000 0.868 210 E CB -0.091 29.571 29.700 -0.063 0.000 1.454 210 E HN -0.160 nan 8.360 nan 0.000 0.452 211 c N -0.133 118.387 118.600 -0.134 0.000 2.419 211 c HA -0.047 4.523 4.570 -0.000 0.000 0.283 211 c C 2.159 176.125 174.090 -0.206 0.000 1.373 211 c CA 1.281 57.489 56.329 -0.202 0.000 1.781 211 c CB -0.893 41.527 42.510 -0.150 0.000 1.886 211 c HN 0.863 nan 8.230 nan 0.000 0.520 212 E N 1.725 121.820 120.200 -0.174 0.000 2.106 212 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 212 E C 2.060 178.599 176.600 -0.101 0.000 0.984 212 E CA 1.544 57.849 56.400 -0.159 0.000 0.806 212 E CB -0.415 29.189 29.700 -0.159 0.000 0.750 212 E HN 0.702 nan 8.360 nan 0.000 0.458 213 E N -0.241 119.912 120.200 -0.079 0.000 2.150 213 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 213 E C 2.017 178.556 176.600 -0.101 0.000 0.985 213 E CA 1.046 57.411 56.400 -0.059 0.000 0.814 213 E CB -0.126 29.551 29.700 -0.038 0.000 0.752 213 E HN 0.395 nan 8.360 nan 0.000 0.466 214 I N 0.909 121.383 120.570 -0.160 0.000 2.202 214 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 214 I C 2.572 178.564 176.117 -0.208 0.000 1.091 214 I CA 0.785 61.955 61.300 -0.218 0.000 1.368 214 I CB -0.149 37.616 38.000 -0.391 0.000 1.058 214 I HN 0.249 nan 8.210 nan 0.000 0.410 215 I N 0.724 121.169 120.570 -0.208 0.000 2.394 215 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 215 I C 2.575 178.631 176.117 -0.103 0.000 1.136 215 I CA 1.329 62.537 61.300 -0.153 0.000 1.425 215 I CB -0.099 37.819 38.000 -0.136 0.000 1.079 215 I HN 0.171 nan 8.210 nan 0.000 0.425 216 R N 0.498 120.942 120.500 -0.092 0.000 2.148 216 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 216 R C 1.521 177.784 176.300 -0.061 0.000 1.103 216 R CA 0.858 56.917 56.100 -0.067 0.000 0.983 216 R CB 0.004 30.271 30.300 -0.054 0.000 0.874 216 R HN 0.259 nan 8.270 nan 0.000 0.451 217 K N -0.618 119.741 120.400 -0.068 0.000 2.504 217 K HA 0.124 4.444 4.320 -0.000 0.000 0.199 217 K C 0.476 177.048 176.600 -0.048 0.000 1.028 217 K CA 0.483 56.737 56.287 -0.055 0.000 1.164 217 K CB 1.002 33.469 32.500 -0.055 0.000 0.877 217 K HN 0.353 nan 8.250 nan 0.000 0.508 218 G N 0.595 109.364 108.800 -0.051 0.000 2.179 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 218 G C 0.279 175.161 174.900 -0.031 0.000 0.990 218 G CA -0.350 44.728 45.100 -0.036 0.000 0.646 218 G HN 0.417 nan 8.290 nan 0.000 0.517 219 G N 0.611 109.378 108.800 -0.055 0.000 2.457 219 G HA2 0.562 4.522 3.960 -0.000 0.000 0.316 219 G HA3 0.562 4.522 3.960 -0.000 0.000 0.316 219 G C 0.563 175.438 174.900 -0.040 0.000 1.030 219 G CA 0.346 45.432 45.100 -0.023 0.000 1.073 219 G HN 0.573 nan 8.290 nan 0.000 0.430 220 E N 1.200 121.403 120.200 0.005 0.000 2.481 220 E HA 0.038 4.388 4.350 -0.000 0.000 0.198 220 E C 0.699 177.317 176.600 0.030 0.000 1.027 220 E CA -0.102 56.298 56.400 0.001 0.000 0.900 220 E CB 0.353 30.052 29.700 -0.002 0.000 0.993 220 E HN 0.475 nan 8.360 nan 0.000 0.482 221 T N -0.968 113.626 114.554 0.066 0.000 2.895 221 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 221 T C 0.144 174.916 174.700 0.120 0.000 1.014 221 T CA -0.868 61.272 62.100 0.066 0.000 1.037 221 T CB 1.888 70.760 68.868 0.007 0.000 1.006 221 T HN -0.194 nan 8.240 nan 0.000 0.468 222 S N 2.509 118.266 115.700 0.094 0.000 2.474 222 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 222 S C 0.107 174.697 174.600 -0.017 0.000 1.227 222 S CA -0.646 57.584 58.200 0.050 0.000 1.050 222 S CB -0.286 63.010 63.200 0.161 0.000 0.939 222 S HN 0.915 nan 8.310 nan 0.000 0.490 223 E N 2.459 122.485 120.200 -0.289 0.000 2.388 223 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 223 E C -1.050 175.289 176.600 -0.435 0.000 1.172 223 E CA -1.014 55.215 56.400 -0.285 0.000 0.887 223 E CB 0.609 30.211 29.700 -0.164 0.000 1.544 223 E HN 0.439 nan 8.360 nan 0.000 0.451 224 M N 1.450 120.942 119.600 -0.180 0.000 2.239 224 M HA 0.285 4.765 4.480 -0.000 0.000 0.348 224 M C -1.623 174.503 176.300 -0.291 0.000 1.239 224 M CA 0.254 55.497 55.300 -0.094 0.000 1.114 224 M CB 0.099 32.708 32.600 0.015 0.000 1.641 224 M HN 0.564 nan 8.290 nan 0.000 0.453 225 Y N 2.956 123.210 120.300 -0.076 0.000 2.638 225 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 225 Y C -1.032 174.823 175.900 -0.075 0.000 1.084 225 Y CA -0.959 57.092 58.100 -0.082 0.000 1.068 225 Y CB 1.352 39.749 38.460 -0.104 0.000 1.294 225 Y HN 0.532 nan 8.280 nan 0.000 0.480 226 L N 3.368 124.640 121.223 0.081 0.000 2.282 226 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 226 L C -0.689 176.138 176.870 -0.071 0.000 1.033 226 L CA -0.655 54.174 54.840 -0.018 0.000 0.807 226 L CB 0.689 42.737 42.059 -0.017 0.000 1.209 226 L HN 0.511 nan 8.230 nan 0.000 0.423 227 I N 1.013 121.456 120.570 -0.212 0.000 2.646 227 I HA 0.592 4.762 4.170 -0.000 0.000 0.299 227 I C -0.702 175.206 176.117 -0.348 0.000 1.036 227 I CA -0.707 60.436 61.300 -0.262 0.000 1.074 227 I CB 1.897 39.728 38.000 -0.283 0.000 1.258 227 I HN 0.655 nan 8.210 nan 0.000 0.430 228 Q N 5.569 125.243 119.800 -0.210 0.000 2.674 228 Q HA 0.415 4.755 4.340 -0.000 0.000 0.249 228 Q C -2.155 173.789 176.000 -0.093 0.000 1.011 228 Q CA -1.856 53.856 55.803 -0.151 0.000 0.734 228 Q CB 1.616 30.309 28.738 -0.075 0.000 1.201 228 Q HN 0.531 nan 8.270 nan 0.000 0.498 229 P HA -0.123 nan 4.420 nan 0.000 0.215 229 P C -0.207 177.098 177.300 0.008 0.000 1.153 229 P CA 1.274 64.363 63.100 -0.019 0.000 0.853 229 P CB 0.290 32.011 31.700 0.034 0.000 0.788 230 D N -2.565 117.849 120.400 0.024 0.000 2.819 230 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 230 D C 0.870 177.184 176.300 0.024 0.000 1.160 230 D CA -0.597 53.419 54.000 0.027 0.000 0.858 230 D CB 1.207 42.032 40.800 0.041 0.000 1.610 230 D HN -0.264 nan 8.370 nan 0.000 0.481 231 S N 1.773 117.483 115.700 0.016 0.000 2.465 231 S HA -0.129 4.341 4.470 -0.000 0.000 0.241 231 S C 1.166 175.779 174.600 0.021 0.000 1.000 231 S CA 1.815 60.023 58.200 0.014 0.000 0.964 231 S CB -0.189 63.017 63.200 0.010 0.000 0.763 231 S HN 0.400 nan 8.310 nan 0.000 0.512 232 S N -0.065 115.652 115.700 0.028 0.000 2.458 232 S HA 0.241 4.711 4.470 -0.000 0.000 0.223 232 S C 0.567 175.192 174.600 0.042 0.000 1.019 232 S CA 0.069 58.288 58.200 0.032 0.000 0.937 232 S CB 0.020 63.239 63.200 0.031 0.000 0.788 232 S HN 0.398 nan 8.310 nan 0.000 0.511 233 V N 3.802 123.749 119.914 0.056 0.000 2.644 233 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 233 V C -0.077 176.067 176.094 0.084 0.000 1.053 233 V CA -1.144 61.205 62.300 0.082 0.000 0.987 233 V CB 1.303 33.201 31.823 0.125 0.000 1.006 233 V HN 0.400 nan 8.190 nan 0.000 0.472 234 K N 5.925 126.382 120.400 0.095 0.000 2.326 234 K HA 0.412 4.732 4.320 -0.000 0.000 0.275 234 K C -2.643 174.024 176.600 0.112 0.000 1.018 234 K CA -1.336 55.000 56.287 0.081 0.000 0.962 234 K CB 0.212 32.753 32.500 0.069 0.000 0.953 234 K HN 0.357 nan 8.250 nan 0.000 0.475 235 P HA -0.096 nan 4.420 nan 0.000 0.267 235 P C -1.349 175.980 177.300 0.048 0.000 1.195 235 P CA 0.410 63.492 63.100 -0.030 0.000 0.773 235 P CB 0.054 31.732 31.700 -0.036 0.000 0.837 236 Y N -1.594 118.706 120.300 0.000 0.000 2.655 236 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 236 Y C -0.349 175.546 175.900 -0.007 0.000 1.154 236 Y CA -1.701 56.394 58.100 -0.008 0.000 1.055 236 Y CB 1.006 39.458 38.460 -0.015 0.000 1.295 236 Y HN 0.081 nan 8.280 nan 0.000 0.465 237 R N 1.150 121.773 120.500 0.206 0.000 2.441 237 R HA 0.722 5.062 4.340 -0.000 0.000 0.284 237 R C -1.337 175.043 176.300 0.134 0.000 1.070 237 R CA -0.776 55.383 56.100 0.099 0.000 1.047 237 R CB 1.645 31.964 30.300 0.032 0.000 1.016 237 R HN 0.615 nan 8.270 nan 0.000 0.477 238 V N 2.866 122.837 119.914 0.096 0.000 3.147 238 V HA 0.219 4.339 4.120 -0.000 0.000 0.306 238 V C -1.632 174.579 176.094 0.195 0.000 1.209 238 V CA -0.888 61.502 62.300 0.150 0.000 1.023 238 V CB 2.279 34.202 31.823 0.168 0.000 1.059 238 V HN 0.671 nan 8.190 nan 0.000 0.435 239 Y N 3.159 123.581 120.300 0.202 0.000 2.327 239 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 239 Y C 0.008 176.056 175.900 0.246 0.000 1.035 239 Y CA -0.053 58.194 58.100 0.245 0.000 1.165 239 Y CB 0.971 39.618 38.460 0.311 0.000 1.181 239 Y HN 0.635 nan 8.280 nan 0.000 0.494 240 c N 6.409 124.854 118.600 -0.258 0.000 2.264 240 c HA 0.206 4.776 4.570 -0.000 0.000 0.324 240 c C -0.374 173.638 174.090 -0.130 0.000 1.267 240 c CA -1.010 55.257 56.329 -0.103 0.000 1.618 240 c CB -0.056 42.352 42.510 -0.168 0.000 2.278 240 c HN 0.708 nan 8.230 nan 0.000 0.499 241 D N 3.973 124.445 120.400 0.120 0.000 2.380 241 D HA 0.215 4.855 4.640 -0.000 0.000 0.230 241 D C 0.451 176.854 176.300 0.170 0.000 1.154 241 D CA -0.205 53.918 54.000 0.204 0.000 0.859 241 D CB 0.856 41.816 40.800 0.265 0.000 1.045 241 D HN 0.373 nan 8.370 nan 0.000 0.495 242 M N 2.944 122.606 119.600 0.103 0.000 2.431 242 M HA 0.126 4.606 4.480 -0.000 0.000 0.237 242 M C 0.500 176.857 176.300 0.095 0.000 1.130 242 M CA 0.203 55.543 55.300 0.066 0.000 1.002 242 M CB -0.633 31.975 32.600 0.013 0.000 1.524 242 M HN 0.301 nan 8.290 nan 0.000 0.482 243 N N -0.468 118.307 118.700 0.124 0.000 2.516 243 N HA 0.031 4.770 4.740 -0.000 0.000 0.197 243 N C 0.203 175.781 175.510 0.113 0.000 1.064 243 N CA 0.242 53.352 53.050 0.100 0.000 0.866 243 N CB 0.341 38.876 38.487 0.079 0.000 1.255 243 N HN 0.200 nan 8.380 nan 0.000 0.447 244 T N 0.791 115.416 114.554 0.118 0.000 2.898 244 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 244 T C 0.013 174.832 174.700 0.199 0.000 1.049 244 T CA -0.365 61.771 62.100 0.061 0.000 1.095 244 T CB 0.651 69.454 68.868 -0.109 0.000 0.976 244 T HN 0.128 nan 8.240 nan 0.000 0.539 245 E N 2.229 122.517 120.200 0.148 0.000 2.149 245 E HA -0.324 4.026 4.350 -0.000 0.000 0.191 245 E C 0.319 177.127 176.600 0.347 0.000 1.384 245 E CA 0.633 57.196 56.400 0.271 0.000 0.698 245 E CB -1.698 28.229 29.700 0.378 0.000 1.086 245 E HN 0.858 nan 8.360 nan 0.000 0.338 246 N N -2.053 116.762 118.700 0.191 0.000 2.936 246 N HA -0.237 4.503 4.740 -0.000 0.000 0.236 246 N C 0.768 176.328 175.510 0.082 0.000 0.930 246 N CA 1.737 54.852 53.050 0.108 0.000 0.966 246 N CB -1.321 37.203 38.487 0.061 0.000 1.090 246 N HN 0.851 nan 8.380 nan 0.000 0.592 247 G N -1.041 107.868 108.800 0.183 0.000 2.804 247 G HA2 0.208 4.167 3.960 -0.000 0.000 0.230 247 G HA3 0.208 4.167 3.960 -0.000 0.000 0.230 247 G C 0.730 175.544 174.900 -0.145 0.000 1.386 247 G CA 0.951 46.124 45.100 0.121 0.000 0.875 247 G HN 1.392 nan 8.290 nan 0.000 0.557 248 G N -2.481 106.232 108.800 -0.145 0.000 2.136 248 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 248 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 248 G C 0.293 174.979 174.900 -0.356 0.000 0.989 248 G CA 0.943 45.879 45.100 -0.275 0.000 0.682 248 G HN 1.482 nan 8.290 nan 0.000 0.522 249 W N 0.801 122.077 121.300 -0.041 0.000 2.331 249 W HA 0.572 5.232 4.660 -0.000 0.000 0.306 249 W C 0.555 177.072 176.519 -0.003 0.000 1.162 249 W CA -0.501 56.831 57.345 -0.022 0.000 1.232 249 W CB 1.202 30.652 29.460 -0.016 0.000 1.235 249 W HN 0.029 nan 8.180 nan 0.000 0.479 250 T N 3.822 118.509 114.554 0.222 0.000 2.727 250 T HA 0.226 4.576 4.350 -0.000 0.000 0.298 250 T C 0.157 174.988 174.700 0.218 0.000 0.942 250 T CA -0.559 61.645 62.100 0.173 0.000 0.997 250 T CB 0.178 69.113 68.868 0.112 0.000 0.917 250 T HN 0.059 nan 8.240 nan 0.000 0.487 251 V N 5.061 125.124 119.914 0.250 0.000 2.637 251 V HA 0.140 4.260 4.120 -0.000 0.000 0.296 251 V C 0.876 177.035 176.094 0.109 0.000 1.046 251 V CA 0.156 62.562 62.300 0.176 0.000 1.066 251 V CB 0.888 32.853 31.823 0.236 0.000 0.968 251 V HN 0.798 nan 8.190 nan 0.000 0.483 252 I N 1.855 122.383 120.570 -0.070 0.000 4.471 252 I HA 0.238 4.408 4.170 -0.000 0.000 0.326 252 I C 0.494 176.370 176.117 -0.401 0.000 1.300 252 I CA 0.850 62.036 61.300 -0.189 0.000 1.237 252 I CB 0.515 38.458 38.000 -0.095 0.000 1.195 252 I HN 0.660 nan 8.210 nan 0.000 0.427 253 Q N 0.863 120.465 119.800 -0.329 0.000 2.386 253 Q HA 0.349 4.689 4.340 -0.000 0.000 0.274 253 Q C -1.881 173.980 176.000 -0.233 0.000 1.011 253 Q CA -0.421 55.275 55.803 -0.179 0.000 0.867 253 Q CB 2.255 31.142 28.738 0.249 0.000 1.409 253 Q HN 0.114 nan 8.270 nan 0.000 0.395 254 N N 1.601 120.182 118.700 -0.199 0.000 2.369 254 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 254 N C -1.869 173.608 175.510 -0.054 0.000 1.067 254 N CA -0.381 52.575 53.050 -0.157 0.000 0.888 254 N CB 1.263 39.617 38.487 -0.222 0.000 1.616 254 N HN 0.476 nan 8.380 nan 0.000 0.482 255 R N 2.279 122.733 120.500 -0.078 0.000 2.621 255 R HA 0.409 4.749 4.340 -0.000 0.000 0.284 255 R C -0.265 176.018 176.300 -0.028 0.000 0.998 255 R CA -0.521 55.544 56.100 -0.059 0.000 0.895 255 R CB 1.674 31.931 30.300 -0.071 0.000 1.195 255 R HN 0.905 nan 8.270 nan 0.000 0.450 256 Q N -0.673 119.103 119.800 -0.041 0.000 1.692 256 Q HA 0.065 4.405 4.340 -0.000 0.000 0.181 256 Q C -0.825 175.107 176.000 -0.113 0.000 0.663 256 Q CA 0.034 55.802 55.803 -0.059 0.000 0.747 256 Q CB 0.517 29.207 28.738 -0.079 0.000 1.202 256 Q HN 0.584 nan 8.270 nan 0.000 0.392 257 D N 0.002 120.208 120.400 -0.323 0.000 3.009 257 D HA 0.437 5.077 4.640 -0.000 0.000 0.318 257 D C -0.165 175.610 176.300 -0.875 0.000 1.273 257 D CA -0.190 53.607 54.000 -0.338 0.000 1.001 257 D CB 0.316 41.087 40.800 -0.048 0.000 1.411 257 D HN 0.081 nan 8.370 nan 0.000 0.577 258 G N -0.924 107.612 108.800 -0.440 0.000 4.975 258 G HA2 0.365 4.325 3.960 -0.000 0.000 0.312 258 G HA3 0.365 4.325 3.960 -0.000 0.000 0.312 258 G C 0.467 175.300 174.900 -0.111 0.000 1.425 258 G CA 0.097 44.856 45.100 -0.568 0.000 1.076 258 G HN 0.480 nan 8.290 nan 0.000 0.586 259 S N -0.975 114.687 115.700 -0.063 0.000 2.603 259 S HA 0.227 4.697 4.470 -0.000 0.000 0.220 259 S C 0.549 175.193 174.600 0.072 0.000 0.967 259 S CA -0.047 58.167 58.200 0.023 0.000 0.920 259 S CB 0.349 63.563 63.200 0.023 0.000 0.773 259 S HN 0.078 nan 8.310 nan 0.000 0.529 260 V N 1.767 121.765 119.914 0.139 0.000 2.735 260 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 260 V C -0.959 175.258 176.094 0.204 0.000 1.061 260 V CA -1.038 61.358 62.300 0.160 0.000 0.913 260 V CB 1.934 33.875 31.823 0.196 0.000 1.005 260 V HN 0.253 nan 8.190 nan 0.000 0.428 261 D N 1.787 122.233 120.400 0.076 0.000 2.308 261 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 261 D C -0.084 176.199 176.300 -0.029 0.000 1.127 261 D CA 0.149 54.191 54.000 0.069 0.000 0.876 261 D CB 1.050 41.843 40.800 -0.012 0.000 1.176 261 D HN 0.351 nan 8.370 nan 0.000 0.446 262 F N 1.027 121.018 119.950 0.067 0.000 2.682 262 F HA 0.309 4.835 4.527 -0.000 0.000 0.308 262 F C 1.927 177.814 175.800 0.146 0.000 1.093 262 F CA -0.355 57.739 58.000 0.156 0.000 1.244 262 F CB 0.941 40.106 39.000 0.276 0.000 1.052 262 F HN 0.500 nan 8.300 nan 0.000 0.573 263 G N 1.932 110.859 108.800 0.212 0.000 3.401 263 G HA2 0.252 4.212 3.960 -0.000 0.000 0.251 263 G HA3 0.252 4.212 3.960 -0.000 0.000 0.251 263 G C 0.395 175.445 174.900 0.249 0.000 0.960 263 G CA -0.314 44.923 45.100 0.230 0.000 1.900 263 G HN 0.078 nan 8.290 nan 0.000 0.645 264 R N -0.000 120.637 120.500 0.229 0.000 2.797 264 R HA 0.453 4.793 4.340 -0.000 0.000 0.251 264 R C 0.115 176.549 176.300 0.224 0.000 1.107 264 R CA -0.866 55.305 56.100 0.118 0.000 1.084 264 R CB 1.619 31.633 30.300 -0.476 0.000 1.205 264 R HN 0.168 nan 8.270 nan 0.000 0.515 265 K N 0.335 120.747 120.400 0.019 0.000 2.118 265 K HA -0.027 4.293 4.320 -0.000 0.000 0.240 265 K C 1.055 177.777 176.600 0.203 0.000 1.035 265 K CA -0.410 55.844 56.287 -0.055 0.000 0.899 265 K CB 0.514 32.951 32.500 -0.104 0.000 1.085 265 K HN 0.548 nan 8.250 nan 0.000 0.498 266 W N 1.543 122.863 121.300 0.034 0.000 2.304 266 W HA -0.305 4.355 4.660 -0.000 0.000 0.315 266 W C 1.227 177.833 176.519 0.145 0.000 1.233 266 W CA 2.322 59.744 57.345 0.129 0.000 1.261 266 W CB -0.138 29.367 29.460 0.075 0.000 1.150 266 W HN 0.760 nan 8.180 nan 0.000 0.494 267 D N -0.880 119.654 120.400 0.224 0.000 2.097 267 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 267 D C -0.796 175.532 176.300 0.046 0.000 0.984 267 D CA 1.985 56.060 54.000 0.124 0.000 0.826 267 D CB -0.998 39.891 40.800 0.149 0.000 0.973 267 D HN 0.004 nan 8.370 nan 0.000 0.460 268 P HA -0.148 nan 4.420 nan 0.000 0.216 268 P C 0.678 178.043 177.300 0.109 0.000 1.150 268 P CA 1.080 64.194 63.100 0.024 0.000 0.837 268 P CB -0.082 31.537 31.700 -0.135 0.000 0.786 269 Y N 0.137 120.463 120.300 0.044 0.000 2.352 269 Y HA -0.129 4.420 4.550 -0.000 0.000 0.292 269 Y C 2.520 178.313 175.900 -0.179 0.000 1.136 269 Y CA 1.384 59.480 58.100 -0.006 0.000 1.227 269 Y CB -0.450 37.879 38.460 -0.219 0.000 0.991 269 Y HN -0.101 nan 8.280 nan 0.000 0.545 270 K N -0.207 120.089 120.400 -0.174 0.000 2.057 270 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 270 K C 1.712 178.252 176.600 -0.100 0.000 1.050 270 K CA 1.500 57.645 56.287 -0.237 0.000 0.935 270 K CB 0.093 32.482 32.500 -0.185 0.000 0.715 270 K HN 0.216 nan 8.250 nan 0.000 0.439 271 Q N -0.319 119.465 119.800 -0.027 0.000 2.302 271 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 271 Q C 0.655 176.634 176.000 -0.035 0.000 0.936 271 Q CA 0.926 56.713 55.803 -0.027 0.000 0.886 271 Q CB 0.914 29.654 28.738 0.004 0.000 0.986 271 Q HN 0.482 nan 8.270 nan 0.000 0.487 272 G N 1.352 110.177 108.800 0.041 0.000 2.587 272 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 272 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 272 G C -0.899 174.057 174.900 0.093 0.000 1.236 272 G CA -0.484 44.614 45.100 -0.003 0.000 0.820 272 G HN 0.241 nan 8.290 nan 0.000 0.645 273 F N -1.190 118.739 119.950 -0.035 0.000 2.770 273 F HA 0.892 5.419 4.527 -0.000 0.000 0.313 273 F C 0.618 176.382 175.800 -0.059 0.000 1.154 273 F CA 0.057 57.998 58.000 -0.099 0.000 0.923 273 F CB 0.974 39.843 39.000 -0.217 0.000 1.301 273 F HN 2.594 nan 8.300 nan 0.000 0.449 274 G N 1.520 110.425 108.800 0.175 0.000 2.627 274 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 274 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 274 G C -1.964 172.974 174.900 0.063 0.000 1.331 274 G CA -0.690 44.481 45.100 0.119 0.000 0.891 274 G HN 1.027 nan 8.290 nan 0.000 0.539 275 N N 0.012 118.763 118.700 0.086 0.000 2.408 275 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 275 N C 1.301 176.779 175.510 -0.053 0.000 1.002 275 N CA -0.177 52.883 53.050 0.017 0.000 0.907 275 N CB 1.997 40.509 38.487 0.042 0.000 1.161 275 N HN 0.379 nan 8.380 nan 0.000 0.488 276 V N 0.834 120.599 119.914 -0.247 0.000 2.453 276 V HA 0.054 4.174 4.120 -0.000 0.000 0.247 276 V C 0.871 176.939 176.094 -0.044 0.000 1.048 276 V CA 1.443 63.461 62.300 -0.470 0.000 1.049 276 V CB -0.349 31.219 31.823 -0.425 0.000 0.672 276 V HN 0.838 nan 8.190 nan 0.000 0.457 277 A N -0.809 122.017 122.820 0.011 0.000 2.605 277 A HA 0.680 5.000 4.320 -0.000 0.000 0.294 277 A C -0.367 177.242 177.584 0.043 0.000 1.062 277 A CA 0.151 52.236 52.037 0.081 0.000 0.682 277 A CB 1.528 20.652 19.000 0.207 0.000 1.278 277 A HN 0.233 nan 8.150 nan 0.000 0.410 278 T N -1.105 113.471 114.554 0.037 0.000 2.916 278 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 278 T C -0.342 174.360 174.700 0.003 0.000 1.055 278 T CA -0.808 61.299 62.100 0.013 0.000 1.009 278 T CB 1.022 69.891 68.868 0.002 0.000 1.118 278 T HN 0.564 nan 8.240 nan 0.000 0.497 279 N N 1.739 120.423 118.700 -0.026 0.000 2.447 279 N HA 0.253 4.993 4.740 -0.000 0.000 0.263 279 N C 0.015 175.469 175.510 -0.093 0.000 1.226 279 N CA 0.158 53.164 53.050 -0.074 0.000 0.906 279 N CB 0.402 38.842 38.487 -0.078 0.000 1.060 279 N HN 0.665 nan 8.380 nan 0.000 0.468 280 T N 0.893 115.350 114.554 -0.161 0.000 2.930 280 T HA -0.017 4.333 4.350 -0.000 0.000 0.306 280 T C -0.043 174.574 174.700 -0.138 0.000 1.045 280 T CA -0.668 61.344 62.100 -0.147 0.000 1.134 280 T CB 0.187 68.903 68.868 -0.253 0.000 0.961 280 T HN 0.517 nan 8.240 nan 0.000 0.545 281 D N 1.238 121.589 120.400 -0.082 0.000 2.660 281 D HA 0.091 4.731 4.640 -0.000 0.000 0.253 281 D C 1.237 177.490 176.300 -0.078 0.000 1.256 281 D CA 0.475 54.437 54.000 -0.065 0.000 0.914 281 D CB -0.831 39.947 40.800 -0.037 0.000 1.137 281 D HN 1.027 nan 8.370 nan 0.000 0.542 282 G N 2.067 110.820 108.800 -0.077 0.000 2.221 282 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 282 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 282 G C -0.109 174.728 174.900 -0.105 0.000 1.041 282 G CA 0.215 45.271 45.100 -0.073 0.000 0.807 282 G HN 0.677 nan 8.290 nan 0.000 0.502 283 K N -0.191 120.103 120.400 -0.177 0.000 2.328 283 K HA 0.312 4.632 4.320 -0.000 0.000 0.246 283 K C 0.980 177.446 176.600 -0.223 0.000 0.955 283 K CA -0.443 55.684 56.287 -0.266 0.000 0.817 283 K CB 1.094 33.226 32.500 -0.614 0.000 1.208 283 K HN 0.365 nan 8.250 nan 0.000 0.432 284 N N 0.347 118.972 118.700 -0.124 0.000 2.434 284 N HA -0.045 4.695 4.740 -0.000 0.000 0.196 284 N C -0.458 175.073 175.510 0.034 0.000 1.183 284 N CA -0.058 52.977 53.050 -0.024 0.000 0.849 284 N CB -0.143 38.365 38.487 0.035 0.000 0.992 284 N HN 0.490 nan 8.380 nan 0.000 0.460 285 Y N -2.241 118.044 120.300 -0.025 0.000 2.581 285 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 285 Y C -0.996 174.890 175.900 -0.023 0.000 1.036 285 Y CA -1.839 56.237 58.100 -0.040 0.000 1.042 285 Y CB 0.748 39.168 38.460 -0.066 0.000 1.289 285 Y HN -0.170 nan 8.280 nan 0.000 0.471 286 c N 2.689 121.382 118.600 0.155 0.000 2.168 286 c HA 0.525 5.095 4.570 -0.000 0.000 0.333 286 c C 1.398 175.633 174.090 0.240 0.000 1.106 286 c CA 0.207 56.600 56.329 0.107 0.000 1.574 286 c CB -0.620 41.938 42.510 0.080 0.000 2.055 286 c HN 1.139 nan 8.230 nan 0.000 0.473 287 G N 2.416 111.365 108.800 0.249 0.000 3.020 287 G HA2 0.235 4.195 3.960 -0.000 0.000 0.217 287 G HA3 0.235 4.195 3.960 -0.000 0.000 0.217 287 G C 0.355 175.462 174.900 0.345 0.000 1.144 287 G CA 0.085 45.398 45.100 0.354 0.000 0.760 287 G HN 0.622 nan 8.290 nan 0.000 0.548 288 L N 2.211 123.553 121.223 0.200 0.000 2.295 288 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 288 L C -2.190 174.651 176.870 -0.050 0.000 1.035 288 L CA -2.208 52.678 54.840 0.076 0.000 0.806 288 L CB 2.073 44.146 42.059 0.022 0.000 1.214 288 L HN -0.103 nan 8.230 nan 0.000 0.426 289 P HA 0.176 nan 4.420 nan 0.000 0.275 289 P C -0.301 176.907 177.300 -0.153 0.000 1.228 289 P CA -0.113 62.654 63.100 -0.557 0.000 0.786 289 P CB 1.429 32.615 31.700 -0.857 0.000 0.927 290 G N 1.468 110.266 108.800 -0.004 0.000 2.753 290 G HA2 0.330 4.290 3.960 -0.000 0.000 0.285 290 G HA3 0.330 4.290 3.960 -0.000 0.000 0.285 290 G C -0.842 174.151 174.900 0.155 0.000 1.344 290 G CA -0.654 44.483 45.100 0.062 0.000 1.050 290 G HN 0.435 nan 8.290 nan 0.000 0.532 291 E N -0.083 120.223 120.200 0.177 0.000 2.229 291 E HA 0.438 4.788 4.350 -0.000 0.000 0.283 291 E C -1.237 175.587 176.600 0.374 0.000 1.030 291 E CA -0.017 56.535 56.400 0.253 0.000 0.836 291 E CB 1.317 31.187 29.700 0.284 0.000 1.068 291 E HN 0.507 nan 8.360 nan 0.000 0.401 292 Y N 0.276 120.708 120.300 0.219 0.000 2.750 292 Y HA 0.490 5.040 4.550 -0.000 0.000 0.335 292 Y C -1.964 173.982 175.900 0.077 0.000 1.252 292 Y CA -1.399 56.719 58.100 0.030 0.000 1.064 292 Y CB 1.221 39.663 38.460 -0.029 0.000 1.321 292 Y HN 0.566 nan 8.280 nan 0.000 0.451 293 W N 4.811 125.882 121.300 -0.382 0.000 2.554 293 W HA 0.587 5.247 4.660 -0.000 0.000 0.324 293 W C -1.829 174.563 176.519 -0.213 0.000 1.018 293 W CA -1.076 56.003 57.345 -0.443 0.000 1.243 293 W CB 1.991 30.862 29.460 -0.983 0.000 1.345 293 W HN 0.844 nan 8.180 nan 0.000 0.441 294 L N 5.647 126.592 121.223 -0.462 0.000 2.426 294 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 294 L C 1.094 177.694 176.870 -0.451 0.000 1.169 294 L CA 0.867 55.539 54.840 -0.281 0.000 0.836 294 L CB 0.631 42.613 42.059 -0.128 0.000 1.112 294 L HN 0.523 nan 8.230 nan 0.000 0.465 295 G N 3.016 111.642 108.800 -0.291 0.000 2.716 295 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.251 295 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.251 295 G C 0.572 175.297 174.900 -0.292 0.000 1.224 295 G CA 0.247 45.224 45.100 -0.206 0.000 0.891 295 G HN 0.951 nan 8.290 nan 0.000 0.561 296 N N -0.234 118.314 118.700 -0.254 0.000 2.188 296 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 296 N C 1.320 176.587 175.510 -0.406 0.000 1.018 296 N CA 1.057 53.775 53.050 -0.553 0.000 0.858 296 N CB 0.112 37.652 38.487 -1.580 0.000 0.989 296 N HN 0.442 nan 8.380 nan 0.000 0.426 297 D N 1.043 121.321 120.400 -0.204 0.000 2.178 297 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 297 D C 1.571 177.837 176.300 -0.057 0.000 0.974 297 D CA 1.026 55.027 54.000 0.002 0.000 0.841 297 D CB 0.013 40.834 40.800 0.035 0.000 0.953 297 D HN 0.295 nan 8.370 nan 0.000 0.478 298 K N 0.255 120.562 120.400 -0.155 0.000 2.062 298 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 298 K C 2.272 178.828 176.600 -0.074 0.000 1.051 298 K CA 0.446 56.636 56.287 -0.163 0.000 0.941 298 K CB 0.077 32.340 32.500 -0.394 0.000 0.719 298 K HN 0.090 nan 8.250 nan 0.000 0.440 299 I N 0.503 121.000 120.570 -0.122 0.000 2.179 299 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 299 I C 2.576 178.663 176.117 -0.051 0.000 1.088 299 I CA 1.061 62.313 61.300 -0.080 0.000 1.357 299 I CB -0.243 37.690 38.000 -0.113 0.000 1.051 299 I HN 0.140 nan 8.210 nan 0.000 0.409 300 S N 0.001 115.688 115.700 -0.022 0.000 2.368 300 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 300 S C 2.118 176.717 174.600 -0.000 0.000 1.030 300 S CA 1.564 59.773 58.200 0.016 0.000 0.999 300 S CB -0.275 63.011 63.200 0.145 0.000 0.844 300 S HN 0.406 nan 8.310 nan 0.000 0.459 301 Q N 0.675 120.487 119.800 0.020 0.000 2.084 301 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 301 Q C 2.249 178.260 176.000 0.018 0.000 0.978 301 Q CA 1.558 57.377 55.803 0.028 0.000 0.844 301 Q CB -0.554 28.214 28.738 0.049 0.000 0.898 301 Q HN 0.633 nan 8.270 nan 0.000 0.426 302 L N 0.514 121.751 121.223 0.023 0.000 1.989 302 L HA -0.218 4.121 4.340 -0.000 0.000 0.211 302 L C 2.737 179.595 176.870 -0.020 0.000 1.071 302 L CA 2.070 56.923 54.840 0.022 0.000 0.749 302 L CB -1.015 41.074 42.059 0.051 0.000 0.890 302 L HN 0.356 nan 8.230 nan 0.000 0.431 303 T N -2.588 111.922 114.554 -0.074 0.000 2.915 303 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 303 T C 1.780 176.422 174.700 -0.097 0.000 1.071 303 T CA 0.856 62.874 62.100 -0.137 0.000 1.132 303 T CB -0.277 68.382 68.868 -0.349 0.000 0.878 303 T HN 0.298 nan 8.240 nan 0.000 0.479 304 R N 0.022 120.486 120.500 -0.061 0.000 2.334 304 R HA 0.407 4.747 4.340 -0.000 0.000 0.220 304 R C 1.719 178.011 176.300 -0.013 0.000 0.917 304 R CA 0.032 56.110 56.100 -0.037 0.000 1.073 304 R CB -0.189 30.099 30.300 -0.021 0.000 1.056 304 R HN 0.465 nan 8.270 nan 0.000 0.506 305 M N -0.683 118.911 119.600 -0.010 0.000 2.514 305 M HA 0.161 4.641 4.480 -0.000 0.000 0.258 305 M C 0.887 177.196 176.300 0.015 0.000 1.119 305 M CA 0.408 55.713 55.300 0.008 0.000 1.111 305 M CB 0.793 33.401 32.600 0.013 0.000 1.390 305 M HN 0.197 nan 8.290 nan 0.000 0.475 306 G N -0.208 108.591 108.800 -0.001 0.000 2.322 306 G HA2 0.314 4.274 3.960 -0.000 0.000 0.295 306 G HA3 0.314 4.274 3.960 -0.000 0.000 0.295 306 G C -3.208 171.683 174.900 -0.015 0.000 1.369 306 G CA -1.116 43.993 45.100 0.015 0.000 0.821 306 G HN -0.207 nan 8.290 nan 0.000 0.536 307 P HA 0.326 nan 4.420 nan 0.000 0.263 307 P C -0.416 176.859 177.300 -0.043 0.000 1.195 307 P CA 0.512 63.586 63.100 -0.043 0.000 0.762 307 P CB 0.718 32.415 31.700 -0.004 0.000 0.799 308 T N 2.607 117.130 114.554 -0.051 0.000 2.881 308 T HA 0.345 4.695 4.350 -0.000 0.000 0.290 308 T C -0.264 174.509 174.700 0.122 0.000 1.000 308 T CA -0.810 61.312 62.100 0.036 0.000 0.978 308 T CB 1.330 70.226 68.868 0.048 0.000 0.997 308 T HN 0.374 nan 8.240 nan 0.000 0.443 309 E N 2.165 122.500 120.200 0.224 0.000 2.242 309 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 309 E C -1.004 175.830 176.600 0.389 0.000 1.002 309 E CA -1.100 55.511 56.400 0.352 0.000 0.841 309 E CB 1.429 31.464 29.700 0.558 0.000 1.109 309 E HN 0.278 nan 8.360 nan 0.000 0.394 310 L N 3.116 124.513 121.223 0.289 0.000 2.341 310 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 310 L C -1.695 175.107 176.870 -0.114 0.000 1.005 310 L CA -0.991 53.880 54.840 0.051 0.000 0.818 310 L CB 1.667 43.519 42.059 -0.345 0.000 1.259 310 L HN 0.665 nan 8.230 nan 0.000 0.418 311 L N 6.440 127.452 121.223 -0.351 0.000 2.349 311 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 311 L C -1.352 175.250 176.870 -0.446 0.000 0.996 311 L CA -0.109 54.330 54.840 -0.668 0.000 0.825 311 L CB 1.395 42.612 42.059 -1.402 0.000 1.243 311 L HN 0.570 nan 8.230 nan 0.000 0.412 312 I N 4.675 125.030 120.570 -0.359 0.000 2.382 312 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 312 I C -0.471 175.396 176.117 -0.416 0.000 1.002 312 I CA -0.423 60.688 61.300 -0.316 0.000 1.135 312 I CB 1.572 39.430 38.000 -0.237 0.000 1.288 312 I HN 0.597 nan 8.210 nan 0.000 0.448 313 E N 7.886 127.857 120.200 -0.381 0.000 2.212 313 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 313 E C -0.745 175.647 176.600 -0.346 0.000 0.902 313 E CA -0.848 55.325 56.400 -0.379 0.000 0.779 313 E CB 2.628 32.132 29.700 -0.325 0.000 1.172 313 E HN 0.539 nan 8.360 nan 0.000 0.409 314 M N 0.184 119.554 119.600 -0.383 0.000 2.664 314 M HA 0.649 5.129 4.480 -0.000 0.000 0.279 314 M C -1.406 174.774 176.300 -0.200 0.000 1.275 314 M CA -0.823 54.312 55.300 -0.275 0.000 0.829 314 M CB 2.799 35.226 32.600 -0.289 0.000 1.727 314 M HN 0.466 nan 8.290 nan 0.000 0.459 315 E N 1.316 121.504 120.200 -0.019 0.000 2.335 315 E HA 0.306 4.656 4.350 -0.000 0.000 0.280 315 E C -2.012 174.694 176.600 0.176 0.000 0.918 315 E CA -0.596 55.850 56.400 0.077 0.000 0.765 315 E CB 2.303 31.971 29.700 -0.053 0.000 1.218 315 E HN 0.825 nan 8.360 nan 0.000 0.425 316 D N 1.758 122.338 120.400 0.299 0.000 2.506 316 D HA 0.100 4.740 4.640 -0.000 0.000 0.272 316 D C 0.239 176.601 176.300 0.103 0.000 1.214 316 D CA -0.407 53.758 54.000 0.276 0.000 1.067 316 D CB 0.220 41.154 40.800 0.223 0.000 1.117 316 D HN 0.562 nan 8.370 nan 0.000 0.578 317 W N -0.786 120.598 121.300 0.140 0.000 3.310 317 W HA 0.258 4.918 4.660 -0.000 0.000 0.259 317 W C 1.480 178.021 176.519 0.038 0.000 1.324 317 W CA -0.104 57.257 57.345 0.026 0.000 1.636 317 W CB 0.013 29.446 29.460 -0.046 0.000 1.104 317 W HN 0.336 nan 8.180 nan 0.000 0.722 318 K N -1.085 119.431 120.400 0.193 0.000 2.412 318 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 318 K C 1.507 178.154 176.600 0.079 0.000 1.102 318 K CA 0.631 56.992 56.287 0.123 0.000 1.027 318 K CB 1.078 33.634 32.500 0.094 0.000 0.931 318 K HN 0.002 nan 8.250 nan 0.000 0.557 319 G N 1.354 110.196 108.800 0.069 0.000 2.192 319 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 319 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 319 G C -0.610 174.335 174.900 0.075 0.000 0.999 319 G CA -0.406 44.720 45.100 0.044 0.000 0.659 319 G HN 0.175 nan 8.290 nan 0.000 0.503 320 D N 1.304 121.784 120.400 0.132 0.000 2.414 320 D HA 0.472 5.112 4.640 -0.000 0.000 0.242 320 D C 0.487 176.943 176.300 0.260 0.000 1.129 320 D CA 0.600 54.727 54.000 0.210 0.000 0.885 320 D CB 0.922 41.894 40.800 0.286 0.000 1.198 320 D HN 0.379 nan 8.370 nan 0.000 0.437 321 K N 0.694 121.156 120.400 0.104 0.000 2.397 321 K HA 0.577 4.897 4.320 -0.000 0.000 0.253 321 K C -0.541 175.878 176.600 -0.301 0.000 0.932 321 K CA -0.892 55.337 56.287 -0.097 0.000 0.795 321 K CB 2.268 34.706 32.500 -0.102 0.000 1.159 321 K HN 0.270 nan 8.250 nan 0.000 0.424 322 V N -1.212 118.336 119.914 -0.610 0.000 3.167 322 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 322 V C -1.066 174.680 176.094 -0.579 0.000 1.207 322 V CA -1.071 60.826 62.300 -0.673 0.000 1.059 322 V CB 2.072 33.249 31.823 -1.076 0.000 1.079 322 V HN 0.673 nan 8.190 nan 0.000 0.446 323 K N 0.231 120.339 120.400 -0.485 0.000 2.482 323 K HA 0.917 5.237 4.320 -0.000 0.000 0.257 323 K C -1.162 175.216 176.600 -0.369 0.000 0.969 323 K CA -0.268 55.767 56.287 -0.420 0.000 0.842 323 K CB 2.444 34.761 32.500 -0.304 0.000 1.359 323 K HN 1.280 nan 8.250 nan 0.000 0.441 324 A N 1.863 124.487 122.820 -0.327 0.000 2.385 324 A HA 0.410 4.730 4.320 -0.000 0.000 0.290 324 A C -1.789 175.680 177.584 -0.191 0.000 1.094 324 A CA -0.498 51.452 52.037 -0.145 0.000 0.729 324 A CB 0.736 19.783 19.000 0.078 0.000 1.194 324 A HN 0.641 nan 8.150 nan 0.000 0.442 325 H N 1.795 120.612 119.070 -0.421 0.000 2.489 325 H HA 0.588 5.144 4.556 -0.000 0.000 0.343 325 H C -1.966 173.111 175.328 -0.419 0.000 1.086 325 H CA -0.610 55.250 56.048 -0.313 0.000 1.198 325 H CB 1.051 30.659 29.762 -0.256 0.000 1.490 325 H HN 0.584 nan 8.280 nan 0.000 0.504 326 Y N 2.510 122.992 120.300 0.302 0.000 2.376 326 Y HA 0.234 4.784 4.550 -0.000 0.000 0.326 326 Y C 1.375 177.422 175.900 0.245 0.000 0.970 326 Y CA -0.444 57.791 58.100 0.224 0.000 1.248 326 Y CB 2.079 40.622 38.460 0.138 0.000 1.117 326 Y HN 0.859 nan 8.280 nan 0.000 0.476 327 G N 2.054 111.008 108.800 0.256 0.000 2.509 327 G HA2 0.127 4.087 3.960 -0.000 0.000 0.218 327 G HA3 0.127 4.087 3.960 -0.000 0.000 0.218 327 G C 0.584 175.460 174.900 -0.041 0.000 1.124 327 G CA 0.660 45.860 45.100 0.167 0.000 0.776 327 G HN 0.786 nan 8.290 nan 0.000 0.547 328 G N -0.801 108.019 108.800 0.034 0.000 2.666 328 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 328 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 328 G C -1.966 173.028 174.900 0.157 0.000 1.412 328 G CA -0.653 44.432 45.100 -0.025 0.000 0.979 328 G HN 0.122 nan 8.290 nan 0.000 0.507 329 F N 2.762 122.683 119.950 -0.049 0.000 2.607 329 F HA 0.722 5.249 4.527 -0.000 0.000 0.322 329 F C -0.427 175.326 175.800 -0.079 0.000 1.176 329 F CA -0.930 57.033 58.000 -0.063 0.000 0.977 329 F CB 2.041 41.031 39.000 -0.016 0.000 1.242 329 F HN 0.694 nan 8.300 nan 0.000 0.465 330 T N 2.609 116.889 114.554 -0.458 0.000 2.903 330 T HA 0.835 5.185 4.350 -0.000 0.000 0.299 330 T C -1.843 172.519 174.700 -0.564 0.000 1.093 330 T CA -0.838 60.954 62.100 -0.513 0.000 1.002 330 T CB 1.695 70.428 68.868 -0.226 0.000 1.127 330 T HN 0.487 nan 8.240 nan 0.000 0.488 331 V N 2.974 122.642 119.914 -0.411 0.000 2.524 331 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 331 V C -0.314 175.789 176.094 0.015 0.000 1.035 331 V CA -0.935 61.271 62.300 -0.158 0.000 0.867 331 V CB 1.709 33.488 31.823 -0.074 0.000 1.004 331 V HN 0.917 nan 8.190 nan 0.000 0.426 332 Q N 2.642 122.502 119.800 0.101 0.000 2.526 332 Q HA 0.252 4.592 4.340 -0.000 0.000 0.207 332 Q C 0.326 176.422 176.000 0.159 0.000 1.078 332 Q CA -0.169 55.695 55.803 0.103 0.000 1.041 332 Q CB 0.567 29.363 28.738 0.098 0.000 1.228 332 Q HN 0.952 nan 8.270 nan 0.000 0.603 333 N N -1.080 117.664 118.700 0.073 0.000 2.366 333 N HA -0.050 4.690 4.740 -0.000 0.000 0.277 333 N C 0.670 176.009 175.510 -0.284 0.000 1.275 333 N CA -0.163 52.896 53.050 0.014 0.000 0.964 333 N CB 0.327 38.824 38.487 0.017 0.000 1.167 333 N HN 0.644 nan 8.380 nan 0.000 0.568 334 E N -1.054 118.893 120.200 -0.422 0.000 2.106 334 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 334 E C 1.553 178.000 176.600 -0.255 0.000 0.984 334 E CA 1.054 57.055 56.400 -0.665 0.000 0.806 334 E CB -0.331 29.236 29.700 -0.221 0.000 0.750 334 E HN 0.681 nan 8.360 nan 0.000 0.458 335 A N 0.780 123.524 122.820 -0.126 0.000 2.121 335 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 335 A C 1.501 179.046 177.584 -0.065 0.000 1.154 335 A CA 0.841 52.835 52.037 -0.072 0.000 0.679 335 A CB -0.118 18.860 19.000 -0.038 0.000 0.795 335 A HN 0.201 nan 8.150 nan 0.000 0.458 336 N N -0.112 118.560 118.700 -0.047 0.000 2.273 336 N HA 0.093 4.833 4.740 -0.000 0.000 0.231 336 N C -0.606 174.975 175.510 0.120 0.000 1.134 336 N CA 0.039 53.113 53.050 0.040 0.000 0.856 336 N CB 0.255 38.799 38.487 0.095 0.000 1.068 336 N HN 0.408 nan 8.380 nan 0.000 0.510 337 K N 0.211 120.621 120.400 0.015 0.000 3.016 337 K HA -0.241 4.079 4.320 -0.000 0.000 0.262 337 K C -0.833 176.034 176.600 0.445 0.000 1.043 337 K CA 0.354 56.755 56.287 0.190 0.000 0.761 337 K CB -1.723 30.826 32.500 0.082 0.000 1.230 337 K HN 0.270 nan 8.250 nan 0.000 0.485 338 Y N -2.094 118.431 120.300 0.374 0.000 3.825 338 Y HA -0.295 4.255 4.550 -0.000 0.000 0.221 338 Y C 0.824 177.050 175.900 0.544 0.000 1.195 338 Y CA 1.313 59.636 58.100 0.372 0.000 1.699 338 Y CB -2.358 36.246 38.460 0.240 0.000 1.531 338 Y HN 0.523 nan 8.280 nan 0.000 0.640 339 Q N 1.042 121.159 119.800 0.528 0.000 2.269 339 Q HA 0.195 4.535 4.340 -0.000 0.000 0.300 339 Q C 0.364 176.428 176.000 0.107 0.000 1.070 339 Q CA 0.148 56.166 55.803 0.358 0.000 0.957 339 Q CB 0.370 29.253 28.738 0.241 0.000 1.131 339 Q HN 0.576 nan 8.270 nan 0.000 0.377 340 I N 2.752 123.219 120.570 -0.171 0.000 2.532 340 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 340 I C -0.699 175.244 176.117 -0.290 0.000 1.014 340 I CA 0.009 61.022 61.300 -0.479 0.000 1.340 340 I CB 1.356 38.642 38.000 -1.190 0.000 1.422 340 I HN 0.598 nan 8.210 nan 0.000 0.528 341 S N 6.450 122.012 115.700 -0.231 0.000 2.619 341 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 341 S C -1.080 173.476 174.600 -0.073 0.000 1.150 341 S CA -0.570 57.546 58.200 -0.140 0.000 0.978 341 S CB 1.131 64.270 63.200 -0.101 0.000 1.041 341 S HN 0.525 nan 8.310 nan 0.000 0.485 342 V N 2.769 122.641 119.914 -0.070 0.000 3.001 342 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 342 V C -0.646 175.486 176.094 0.064 0.000 1.099 342 V CA -1.023 61.268 62.300 -0.016 0.000 0.989 342 V CB 1.712 33.362 31.823 -0.288 0.000 1.040 342 V HN 0.973 nan 8.190 nan 0.000 0.434 343 N N -0.054 118.752 118.700 0.177 0.000 3.316 343 N HA 0.433 5.173 4.740 -0.000 0.000 0.300 343 N C -0.873 174.804 175.510 0.278 0.000 1.567 343 N CA -0.829 52.346 53.050 0.208 0.000 0.821 343 N CB 0.620 39.164 38.487 0.095 0.000 1.748 343 N HN 0.738 nan 8.380 nan 0.000 0.603 344 K N -1.202 119.313 120.400 0.192 0.000 3.419 344 K HA -0.266 4.054 4.320 -0.000 0.000 0.272 344 K C -1.217 175.451 176.600 0.113 0.000 0.973 344 K CA 0.270 56.635 56.287 0.131 0.000 0.749 344 K CB -1.720 30.824 32.500 0.073 0.000 1.403 344 K HN 0.515 nan 8.250 nan 0.000 0.456 345 Y N 1.671 121.970 120.300 -0.001 0.000 2.497 345 Y HA 0.110 4.660 4.550 -0.000 0.000 0.334 345 Y C 0.445 176.250 175.900 -0.157 0.000 1.199 345 Y CA 0.308 58.288 58.100 -0.200 0.000 1.425 345 Y CB 0.610 39.002 38.460 -0.114 0.000 1.291 345 Y HN 0.174 nan 8.280 nan 0.000 0.562 346 R N 3.278 123.044 120.500 -1.222 0.000 2.739 346 R HA 0.712 5.052 4.340 -0.000 0.000 0.271 346 R C -0.746 174.864 176.300 -1.149 0.000 1.010 346 R CA -0.656 54.853 56.100 -0.984 0.000 0.897 346 R CB 1.977 31.986 30.300 -0.485 0.000 1.236 346 R HN 1.056 nan 8.270 nan 0.000 0.466 347 G N -0.342 108.055 108.800 -0.672 0.000 2.354 347 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.582 347 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.582 347 G C 0.248 175.055 174.900 -0.156 0.000 1.316 347 G CA -0.170 44.705 45.100 -0.375 0.000 0.995 347 G HN 0.571 nan 8.290 nan 0.000 0.573 348 T N -2.209 112.272 114.554 -0.122 0.000 3.044 348 T HA 0.466 4.816 4.350 -0.000 0.000 0.255 348 T C 2.478 177.122 174.700 -0.092 0.000 1.073 348 T CA 1.670 63.719 62.100 -0.086 0.000 1.125 348 T CB 0.208 68.980 68.868 -0.160 0.000 0.908 348 T HN 1.812 nan 8.240 nan 0.000 0.480 349 A N 1.726 124.446 122.820 -0.166 0.000 1.968 349 A HA 0.548 4.868 4.320 -0.000 0.000 0.217 349 A C 1.482 179.212 177.584 0.244 0.000 1.169 349 A CA 0.754 52.659 52.037 -0.220 0.000 0.638 349 A CB -0.968 17.692 19.000 -0.566 0.000 0.812 349 A HN 1.494 nan 8.150 nan 0.000 0.446 350 G N -1.130 107.890 108.800 0.367 0.000 3.014 350 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.683 350 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.683 350 G C -0.421 174.612 174.900 0.222 0.000 1.271 350 G CA -0.134 45.161 45.100 0.325 0.000 0.843 350 G HN 0.450 nan 8.290 nan 0.000 0.612 351 N N 1.256 119.778 118.700 -0.297 0.000 3.210 351 N HA 0.334 5.074 4.740 -0.000 0.000 0.314 351 N C 1.937 177.393 175.510 -0.091 0.000 1.291 351 N CA 0.536 53.282 53.050 -0.508 0.000 1.202 351 N CB -0.097 37.826 38.487 -0.940 0.000 1.475 351 N HN 0.862 nan 8.380 nan 0.000 0.554 352 A N 1.618 124.432 122.820 -0.010 0.000 1.892 352 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 352 A C 2.007 179.581 177.584 -0.017 0.000 1.188 352 A CA 1.138 53.067 52.037 -0.180 0.000 0.631 352 A CB -0.417 18.098 19.000 -0.808 0.000 0.822 352 A HN 0.585 nan 8.150 nan 0.000 0.447 353 L N -1.588 119.685 121.223 0.082 0.000 2.046 353 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 353 L C 2.806 179.692 176.870 0.026 0.000 1.077 353 L CA 1.774 56.658 54.840 0.073 0.000 0.747 353 L CB -0.549 41.401 42.059 -0.182 0.000 0.896 353 L HN 0.443 nan 8.230 nan 0.000 0.432 354 M N -1.230 118.391 119.600 0.034 0.000 2.435 354 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 354 M C 0.960 177.255 176.300 -0.010 0.000 1.104 354 M CA 0.959 56.269 55.300 0.018 0.000 1.140 354 M CB -0.032 32.616 32.600 0.080 0.000 1.372 354 M HN 0.116 nan 8.290 nan 0.000 0.456 355 D N -0.110 120.274 120.400 -0.026 0.000 2.455 355 D HA 0.305 4.945 4.640 -0.000 0.000 0.228 355 D C 0.981 177.247 176.300 -0.056 0.000 1.070 355 D CA 0.893 54.870 54.000 -0.039 0.000 0.881 355 D CB 0.745 41.520 40.800 -0.042 0.000 1.087 355 D HN 0.352 nan 8.370 nan 0.000 0.498 356 G N 0.742 109.501 108.800 -0.068 0.000 2.603 356 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 356 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 356 G C -0.388 174.465 174.900 -0.079 0.000 1.286 356 G CA -0.516 44.530 45.100 -0.091 0.000 0.871 356 G HN 0.398 nan 8.290 nan 0.000 0.568 357 A N 0.439 123.209 122.820 -0.083 0.000 2.489 357 A HA 0.590 4.910 4.320 -0.000 0.000 0.289 357 A C 1.827 179.388 177.584 -0.038 0.000 1.216 357 A CA 1.258 53.256 52.037 -0.064 0.000 0.883 357 A CB -0.253 18.701 19.000 -0.076 0.000 1.110 357 A HN 2.374 nan 8.150 nan 0.000 0.523 358 S N 2.084 117.775 115.700 -0.016 0.000 2.488 358 S HA -0.256 4.214 4.470 -0.000 0.000 0.246 358 S C 1.447 176.047 174.600 -0.001 0.000 0.992 358 S CA 1.408 59.607 58.200 -0.002 0.000 0.963 358 S CB -0.315 62.898 63.200 0.021 0.000 0.754 358 S HN 0.899 nan 8.310 nan 0.000 0.519 359 Q N 0.429 120.226 119.800 -0.004 0.000 2.403 359 Q HA 0.306 4.646 4.340 -0.000 0.000 0.203 359 Q C 0.257 176.248 176.000 -0.015 0.000 0.932 359 Q CA 0.046 55.847 55.803 -0.003 0.000 0.945 359 Q CB -0.209 28.532 28.738 0.005 0.000 1.045 359 Q HN 0.556 nan 8.270 nan 0.000 0.511 360 L N 1.183 122.389 121.223 -0.027 0.000 2.319 360 L HA 0.575 4.915 4.340 -0.000 0.000 0.267 360 L C -0.177 176.674 176.870 -0.032 0.000 1.011 360 L CA -1.171 53.648 54.840 -0.036 0.000 0.818 360 L CB 1.853 43.878 42.059 -0.057 0.000 1.316 360 L HN 0.044 nan 8.230 nan 0.000 0.432 361 M N 0.174 119.755 119.600 -0.031 0.000 2.716 361 M HA 0.579 5.059 4.480 -0.000 0.000 0.307 361 M C 0.668 176.949 176.300 -0.031 0.000 1.223 361 M CA -0.456 54.828 55.300 -0.026 0.000 0.871 361 M CB 0.840 33.428 32.600 -0.019 0.000 1.739 361 M HN 0.771 nan 8.290 nan 0.000 0.475 362 G N 0.990 109.774 108.800 -0.026 0.000 2.634 362 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.309 362 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.309 362 G C 0.761 175.640 174.900 -0.034 0.000 1.265 362 G CA 0.844 45.928 45.100 -0.026 0.000 0.998 362 G HN 0.866 nan 8.290 nan 0.000 0.551 363 E N 0.369 120.548 120.200 -0.034 0.000 2.160 363 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 363 E C 2.404 178.969 176.600 -0.058 0.000 0.991 363 E CA 1.346 57.722 56.400 -0.040 0.000 0.810 363 E CB -0.182 29.497 29.700 -0.033 0.000 0.742 363 E HN 0.442 nan 8.360 nan 0.000 0.466 364 N N 0.412 119.075 118.700 -0.061 0.000 2.289 364 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 364 N C 1.713 177.170 175.510 -0.088 0.000 1.016 364 N CA 0.744 53.746 53.050 -0.080 0.000 0.872 364 N CB -0.273 38.172 38.487 -0.071 0.000 0.973 364 N HN 0.181 nan 8.380 nan 0.000 0.433 365 R N 0.270 120.727 120.500 -0.071 0.000 2.066 365 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 365 R C 2.095 178.345 176.300 -0.084 0.000 1.122 365 R CA 1.521 57.577 56.100 -0.074 0.000 0.974 365 R CB -0.356 29.912 30.300 -0.054 0.000 0.871 365 R HN 0.260 nan 8.270 nan 0.000 0.435 366 T N -0.086 114.426 114.554 -0.071 0.000 2.962 366 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 366 T C 1.834 176.482 174.700 -0.087 0.000 1.088 366 T CA 1.267 63.325 62.100 -0.070 0.000 1.127 366 T CB -0.211 68.628 68.868 -0.049 0.000 0.883 366 T HN 0.432 nan 8.240 nan 0.000 0.493 367 M N 1.382 120.924 119.600 -0.097 0.000 2.659 367 M HA 0.176 4.656 4.480 -0.000 0.000 0.243 367 M C 1.328 177.537 176.300 -0.152 0.000 1.111 367 M CA 1.218 56.451 55.300 -0.111 0.000 1.070 367 M CB -0.459 32.070 32.600 -0.118 0.000 1.525 367 M HN 0.263 nan 8.290 nan 0.000 0.517 368 T N -1.836 112.613 114.554 -0.174 0.000 3.174 368 T HA 0.440 4.790 4.350 -0.000 0.000 0.269 368 T C 0.273 174.771 174.700 -0.336 0.000 1.017 368 T CA -0.514 61.444 62.100 -0.236 0.000 0.899 368 T CB -0.335 68.420 68.868 -0.189 0.000 1.077 368 T HN 0.380 nan 8.240 nan 0.000 0.552 369 I N 2.237 122.647 120.570 -0.267 0.000 2.395 369 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 369 I C 1.362 177.295 176.117 -0.307 0.000 1.023 369 I CA -0.771 60.389 61.300 -0.234 0.000 1.350 369 I CB 0.953 38.881 38.000 -0.120 0.000 1.409 369 I HN 0.271 nan 8.210 nan 0.000 0.507 370 H N 3.013 122.066 119.070 -0.027 0.000 2.553 370 H HA 0.095 4.651 4.556 -0.000 0.000 0.276 370 H C 0.595 175.845 175.328 -0.131 0.000 0.979 370 H CA 0.001 56.026 56.048 -0.039 0.000 1.268 370 H CB 0.100 29.857 29.762 -0.008 0.000 1.450 370 H HN 0.505 nan 8.280 nan 0.000 0.527 371 N N 0.812 119.487 118.700 -0.042 0.000 2.356 371 N HA -0.050 4.690 4.740 -0.000 0.000 0.252 371 N C 1.329 176.764 175.510 -0.124 0.000 1.241 371 N CA 1.492 54.474 53.050 -0.113 0.000 0.861 371 N CB 0.318 38.754 38.487 -0.084 0.000 1.075 371 N HN 0.586 nan 8.380 nan 0.000 0.461 372 G N 1.884 110.588 108.800 -0.161 0.000 2.189 372 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 372 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 372 G C 0.267 175.003 174.900 -0.273 0.000 0.975 372 G CA 0.561 45.547 45.100 -0.190 0.000 0.644 372 G HN 0.528 nan 8.290 nan 0.000 0.537 373 M N -0.025 119.459 119.600 -0.194 0.000 2.202 373 M HA 0.657 5.137 4.480 -0.000 0.000 0.316 373 M C 0.693 176.942 176.300 -0.084 0.000 1.138 373 M CA -1.409 53.794 55.300 -0.161 0.000 1.151 373 M CB -0.161 32.482 32.600 0.071 0.000 1.422 373 M HN 0.016 nan 8.290 nan 0.000 0.471 374 F N 0.198 120.322 119.950 0.291 0.000 2.380 374 F HA 0.401 4.928 4.527 -0.000 0.000 0.321 374 F C 0.075 176.110 175.800 0.393 0.000 1.103 374 F CA -0.600 57.627 58.000 0.378 0.000 1.067 374 F CB 0.242 39.403 39.000 0.269 0.000 1.265 374 F HN 0.296 nan 8.300 nan 0.000 0.517 375 F N 0.818 121.034 119.950 0.443 0.000 2.396 375 F HA 0.474 5.001 4.527 -0.000 0.000 0.343 375 F C 0.077 176.033 175.800 0.260 0.000 1.104 375 F CA 0.124 58.128 58.000 0.006 0.000 1.161 375 F CB 0.593 39.495 39.000 -0.163 0.000 1.146 375 F HN 0.291 nan 8.300 nan 0.000 0.522 376 S N 2.398 118.017 115.700 -0.135 0.000 2.568 376 S HA 0.743 5.213 4.470 -0.000 0.000 0.293 376 S C -0.516 174.119 174.600 0.059 0.000 1.089 376 S CA -0.667 57.632 58.200 0.166 0.000 0.945 376 S CB 1.944 65.285 63.200 0.234 0.000 1.077 376 S HN 0.772 nan 8.310 nan 0.000 0.485 377 T N -0.898 113.813 114.554 0.261 0.000 2.838 377 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 377 T C 0.536 175.353 174.700 0.194 0.000 1.113 377 T CA -0.772 61.447 62.100 0.198 0.000 1.008 377 T CB 0.378 69.407 68.868 0.269 0.000 1.259 377 T HN 0.636 nan 8.240 nan 0.000 0.520 378 Y N 0.532 120.927 120.300 0.160 0.000 2.509 378 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 378 Y C 1.365 177.321 175.900 0.093 0.000 1.133 378 Y CA 1.219 59.385 58.100 0.110 0.000 1.283 378 Y CB -0.551 37.966 38.460 0.095 0.000 1.001 378 Y HN 0.640 nan 8.280 nan 0.000 0.555 379 D N 0.012 120.282 120.400 -0.216 0.000 2.363 379 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 379 D C -0.045 176.221 176.300 -0.058 0.000 1.093 379 D CA -0.111 53.807 54.000 -0.136 0.000 0.837 379 D CB 0.029 40.684 40.800 -0.242 0.000 0.948 379 D HN 0.282 nan 8.370 nan 0.000 0.507 380 R N 0.937 121.439 120.500 0.003 0.000 2.631 380 R HA 0.192 4.532 4.340 -0.000 0.000 0.289 380 R C -1.991 174.328 176.300 0.031 0.000 1.303 380 R CA -0.418 55.650 56.100 -0.054 0.000 0.989 380 R CB 0.680 30.860 30.300 -0.200 0.000 1.208 380 R HN -0.216 nan 8.270 nan 0.000 0.461 381 D N 2.255 122.656 120.400 0.002 0.000 2.393 381 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 381 D C -0.493 175.838 176.300 0.052 0.000 1.192 381 D CA -0.009 54.020 54.000 0.049 0.000 0.882 381 D CB 0.748 41.560 40.800 0.019 0.000 1.038 381 D HN 0.426 nan 8.370 nan 0.000 0.499 382 N N 3.097 121.875 118.700 0.129 0.000 2.282 382 N HA 0.076 4.816 4.740 -0.000 0.000 0.240 382 N C -0.393 175.293 175.510 0.294 0.000 1.182 382 N CA -0.365 52.786 53.050 0.168 0.000 0.874 382 N CB 0.358 38.960 38.487 0.192 0.000 1.126 382 N HN 0.550 nan 8.380 nan 0.000 0.516 383 D N -0.929 119.625 120.400 0.256 0.000 2.414 383 D HA 0.187 4.827 4.640 -0.000 0.000 0.259 383 D C 1.196 177.661 176.300 0.275 0.000 1.269 383 D CA -0.457 53.721 54.000 0.296 0.000 1.028 383 D CB 0.265 41.251 40.800 0.311 0.000 1.093 383 D HN -0.028 nan 8.370 nan 0.000 0.545 384 G N -1.543 107.413 108.800 0.259 0.000 3.702 384 G HA2 0.168 4.128 3.960 -0.000 0.000 0.288 384 G HA3 0.168 4.128 3.960 -0.000 0.000 0.288 384 G C -1.192 173.862 174.900 0.258 0.000 1.193 384 G CA -0.651 44.576 45.100 0.212 0.000 0.952 384 G HN 0.357 nan 8.290 nan 0.000 0.544 385 W N 1.664 122.996 121.300 0.053 0.000 2.393 385 W HA 0.583 5.243 4.660 -0.000 0.000 0.315 385 W C -0.966 175.568 176.519 0.024 0.000 1.009 385 W CA -2.185 55.176 57.345 0.027 0.000 1.313 385 W CB 0.615 30.082 29.460 0.013 0.000 1.269 385 W HN -0.143 nan 8.180 nan 0.000 0.420 386 L N 7.581 128.913 121.223 0.181 0.000 2.282 386 L HA 0.379 4.718 4.340 -0.000 0.000 0.287 386 L C 0.456 177.268 176.870 -0.096 0.000 1.075 386 L CA 0.137 54.990 54.840 0.021 0.000 0.839 386 L CB 0.179 42.271 42.059 0.055 0.000 1.219 386 L HN 0.207 nan 8.230 nan 0.000 0.434 387 T N -0.158 114.245 114.554 -0.252 0.000 2.916 387 T HA 0.222 4.572 4.350 -0.000 0.000 0.292 387 T C 0.618 175.186 174.700 -0.220 0.000 1.064 387 T CA -0.396 61.499 62.100 -0.341 0.000 1.011 387 T CB 2.365 70.803 68.868 -0.716 0.000 1.152 387 T HN 0.483 nan 8.240 nan 0.000 0.510 388 S N -0.046 115.544 115.700 -0.184 0.000 2.539 388 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 388 S C 0.317 174.838 174.600 -0.132 0.000 1.054 388 S CA -0.028 58.096 58.200 -0.125 0.000 0.910 388 S CB 0.047 63.198 63.200 -0.082 0.000 0.818 388 S HN 0.692 nan 8.310 nan 0.000 0.490 389 D N 2.555 122.859 120.400 -0.161 0.000 2.343 389 D HA 0.233 4.873 4.640 -0.000 0.000 0.255 389 D C -1.617 174.583 176.300 -0.166 0.000 1.187 389 D CA -1.943 51.975 54.000 -0.138 0.000 0.875 389 D CB 1.713 42.439 40.800 -0.123 0.000 1.136 389 D HN 0.115 nan 8.370 nan 0.000 0.469 390 P HA -0.090 nan 4.420 nan 0.000 0.220 390 P C 0.852 178.091 177.300 -0.103 0.000 1.148 390 P CA 0.948 63.989 63.100 -0.099 0.000 0.803 390 P CB 0.210 31.877 31.700 -0.056 0.000 0.782 391 R N 0.023 120.462 120.500 -0.100 0.000 2.235 391 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 391 R C 1.074 177.279 176.300 -0.160 0.000 1.059 391 R CA 0.548 56.585 56.100 -0.105 0.000 0.997 391 R CB -0.391 29.869 30.300 -0.066 0.000 0.884 391 R HN 0.204 nan 8.270 nan 0.000 0.462 392 K N 2.348 122.592 120.400 -0.260 0.000 2.480 392 K HA 0.084 4.404 4.320 -0.000 0.000 0.241 392 K C -0.447 175.764 176.600 -0.649 0.000 1.261 392 K CA 0.265 56.248 56.287 -0.506 0.000 1.193 392 K CB 0.251 32.300 32.500 -0.751 0.000 1.598 392 K HN 0.204 nan 8.250 nan 0.000 0.278 393 Q N -0.041 119.650 119.800 -0.182 0.000 2.356 393 Q HA 0.172 4.511 4.340 -0.000 0.000 0.270 393 Q C 0.455 176.534 176.000 0.132 0.000 1.058 393 Q CA -0.675 55.120 55.803 -0.013 0.000 0.802 393 Q CB 1.896 30.620 28.738 -0.023 0.000 1.303 393 Q HN 0.412 nan 8.270 nan 0.000 0.444 394 c N 0.407 119.105 118.600 0.164 0.000 2.425 394 c HA -0.126 4.444 4.570 -0.000 0.000 0.277 394 c C 2.679 176.482 174.090 -0.478 0.000 1.280 394 c CA 1.147 57.376 56.329 -0.166 0.000 1.744 394 c CB -0.409 41.895 42.510 -0.343 0.000 1.989 394 c HN 0.934 nan 8.230 nan 0.000 0.491 395 S N 0.056 115.622 115.700 -0.223 0.000 2.402 395 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 395 S C 1.909 176.559 174.600 0.084 0.000 1.021 395 S CA 1.343 59.562 58.200 0.032 0.000 0.974 395 S CB -0.163 63.186 63.200 0.248 0.000 0.800 395 S HN 0.652 nan 8.310 nan 0.000 0.484 396 K N 0.600 121.026 120.400 0.043 0.000 2.031 396 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 396 K C 0.727 177.276 176.600 -0.085 0.000 1.049 396 K CA 0.784 57.064 56.287 -0.013 0.000 0.939 396 K CB -0.018 32.426 32.500 -0.094 0.000 0.717 396 K HN 0.530 nan 8.250 nan 0.000 0.438 397 E N 0.399 120.543 120.200 -0.093 0.000 2.345 397 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 397 E C -0.382 176.260 176.600 0.069 0.000 1.117 397 E CA -0.295 56.106 56.400 0.001 0.000 0.913 397 E CB 0.714 30.443 29.700 0.050 0.000 1.057 397 E HN 0.087 nan 8.360 nan 0.000 0.432 398 D N -0.418 120.069 120.400 0.146 0.000 2.235 398 D HA -0.183 4.457 4.640 -0.000 0.000 0.173 398 D C 0.949 177.340 176.300 0.153 0.000 1.522 398 D CA 1.785 55.859 54.000 0.123 0.000 1.559 398 D CB -1.410 39.410 40.800 0.032 0.000 1.362 398 D HN 0.826 nan 8.370 nan 0.000 0.511 399 G N 0.472 109.363 108.800 0.153 0.000 2.160 399 G HA2 0.149 4.109 3.960 -0.000 0.000 0.251 399 G HA3 0.149 4.109 3.960 -0.000 0.000 0.251 399 G C 0.549 175.579 174.900 0.215 0.000 1.008 399 G CA 1.208 46.411 45.100 0.172 0.000 0.724 399 G HN 1.233 nan 8.290 nan 0.000 0.514 400 G N -1.775 107.192 108.800 0.279 0.000 2.870 400 G HA2 0.819 4.779 3.960 -0.000 0.000 0.299 400 G HA3 0.819 4.779 3.960 -0.000 0.000 0.299 400 G C -0.055 174.950 174.900 0.175 0.000 1.324 400 G CA -0.027 45.239 45.100 0.276 0.000 0.808 400 G HN 1.345 nan 8.290 nan 0.000 0.535 401 G N -0.889 107.819 108.800 -0.153 0.000 2.368 401 G HA2 0.575 4.535 3.960 -0.000 0.000 0.320 401 G HA3 0.575 4.535 3.960 -0.000 0.000 0.320 401 G C -1.018 173.211 174.900 -1.119 0.000 1.158 401 G CA -0.454 44.101 45.100 -0.909 0.000 0.912 401 G HN 0.648 nan 8.290 nan 0.000 0.456 402 W N 2.733 122.858 121.300 -1.958 0.000 2.926 402 W HA 0.280 4.940 4.660 -0.000 0.000 0.361 402 W C -1.264 174.370 176.519 -1.475 0.000 1.195 402 W CA -1.212 55.076 57.345 -1.762 0.000 1.177 402 W CB 1.084 29.612 29.460 -1.553 0.000 1.453 402 W HN 0.427 nan 8.180 nan 0.000 0.571 403 W N 4.234 124.601 121.300 -1.556 0.000 1.518 403 W HA 0.174 4.834 4.660 -0.000 0.000 0.426 403 W C -0.779 175.560 176.519 -0.300 0.000 0.675 403 W CA -0.326 56.582 57.345 -0.729 0.000 1.936 403 W CB -1.003 28.064 29.460 -0.655 0.000 1.749 403 W HN 0.057 nan 8.180 nan 0.000 0.247 404 Y N 1.656 122.044 120.300 0.147 0.000 2.497 404 Y HA -0.057 4.493 4.550 -0.000 0.000 0.334 404 Y C 1.127 177.145 175.900 0.196 0.000 1.199 404 Y CA 0.577 58.849 58.100 0.288 0.000 1.425 404 Y CB 0.308 38.912 38.460 0.240 0.000 1.291 404 Y HN 0.113 nan 8.280 nan 0.000 0.562 405 N N 3.140 122.031 118.700 0.318 0.000 2.804 405 N HA 0.151 4.891 4.740 -0.000 0.000 0.251 405 N C -0.577 174.968 175.510 0.058 0.000 1.250 405 N CA -0.655 52.474 53.050 0.132 0.000 0.820 405 N CB -0.016 38.465 38.487 -0.010 0.000 1.156 405 N HN 0.661 nan 8.380 nan 0.000 0.512 406 R N 1.248 121.783 120.500 0.058 0.000 3.225 406 R HA -0.242 4.098 4.340 -0.000 0.000 0.245 406 R C -0.155 175.961 176.300 -0.307 0.000 0.928 406 R CA 0.817 56.793 56.100 -0.205 0.000 0.632 406 R CB -1.841 28.353 30.300 -0.177 0.000 1.038 406 R HN 0.634 nan 8.270 nan 0.000 0.461 407 c N -1.861 116.588 118.600 -0.252 0.000 2.370 407 c HA 0.269 4.839 4.570 -0.000 0.000 0.348 407 c C 0.780 175.003 174.090 0.222 0.000 1.477 407 c CA 0.522 56.827 56.329 -0.040 0.000 2.302 407 c CB 0.155 42.578 42.510 -0.144 0.000 2.220 407 c HN 0.795 nan 8.230 nan 0.000 0.625 408 H N -1.820 117.308 119.070 0.097 0.000 2.948 408 H HA 0.589 5.145 4.556 -0.000 0.000 0.315 408 H C -0.208 175.161 175.328 0.069 0.000 1.360 408 H CA 0.176 56.360 56.048 0.226 0.000 1.125 408 H CB 1.350 31.420 29.762 0.513 0.000 1.844 408 H HN 0.039 nan 8.280 nan 0.000 0.529 409 A N 0.416 123.489 122.820 0.423 0.000 2.138 409 A HA 0.623 4.943 4.320 -0.000 0.000 0.203 409 A C 0.624 178.307 177.584 0.166 0.000 1.286 409 A CA 0.623 52.761 52.037 0.168 0.000 0.929 409 A CB 0.187 19.172 19.000 -0.026 0.000 0.975 409 A HN 0.905 nan 8.150 nan 0.000 0.480 410 A N 0.046 122.988 122.820 0.203 0.000 2.355 410 A HA 0.674 4.994 4.320 -0.000 0.000 0.317 410 A C -0.743 176.523 177.584 -0.531 0.000 1.094 410 A CA -0.521 51.339 52.037 -0.294 0.000 0.764 410 A CB 0.675 19.237 19.000 -0.731 0.000 1.230 410 A HN 0.102 nan 8.150 nan 0.000 0.448 411 N N 1.706 120.005 118.700 -0.669 0.000 2.703 411 N HA 0.371 5.111 4.740 -0.000 0.000 0.283 411 N C -3.075 172.015 175.510 -0.700 0.000 1.851 411 N CA -1.533 50.961 53.050 -0.926 0.000 0.826 411 N CB 1.237 39.208 38.487 -0.860 0.000 1.239 411 N HN 0.323 nan 8.380 nan 0.000 0.495 412 P HA 0.282 nan 4.420 nan 0.000 0.270 412 P C -0.145 176.831 177.300 -0.539 0.000 1.223 412 P CA 0.196 62.996 63.100 -0.500 0.000 0.785 412 P CB 0.555 32.042 31.700 -0.355 0.000 0.923 413 N N -2.816 115.636 118.700 -0.413 0.000 2.965 413 N HA -0.128 4.612 4.740 -0.000 0.000 0.232 413 N C 0.741 176.163 175.510 -0.147 0.000 0.913 413 N CA 1.740 54.625 53.050 -0.275 0.000 0.981 413 N CB -2.267 36.211 38.487 -0.015 0.000 1.077 413 N HN 0.657 nan 8.380 nan 0.000 0.589 414 G N -0.075 108.606 108.800 -0.199 0.000 2.553 414 G HA2 0.467 4.427 3.960 -0.000 0.000 0.278 414 G HA3 0.467 4.427 3.960 -0.000 0.000 0.278 414 G C 0.092 174.980 174.900 -0.020 0.000 1.349 414 G CA -0.546 44.508 45.100 -0.078 0.000 1.037 414 G HN 0.132 nan 8.290 nan 0.000 0.508 415 R N -0.814 119.684 120.500 -0.003 0.000 2.390 415 R HA 0.102 4.442 4.340 -0.000 0.000 0.291 415 R C -1.268 174.987 176.300 -0.076 0.000 1.070 415 R CA -0.390 55.680 56.100 -0.050 0.000 1.014 415 R CB 1.125 31.317 30.300 -0.181 0.000 1.007 415 R HN 0.512 nan 8.270 nan 0.000 0.466 416 Y N 3.196 123.405 120.300 -0.151 0.000 2.556 416 Y HA 0.124 4.674 4.550 -0.000 0.000 0.352 416 Y C -0.796 175.043 175.900 -0.102 0.000 1.006 416 Y CA -0.358 57.711 58.100 -0.052 0.000 1.277 416 Y CB 0.154 38.642 38.460 0.046 0.000 1.136 416 Y HN 0.403 nan 8.280 nan 0.000 0.523 417 Y N 5.030 125.225 120.300 -0.176 0.000 2.350 417 Y HA 0.050 4.599 4.550 -0.000 0.000 0.340 417 Y C 0.166 175.932 175.900 -0.223 0.000 1.006 417 Y CA -0.637 57.363 58.100 -0.165 0.000 1.166 417 Y CB 0.450 38.726 38.460 -0.307 0.000 1.168 417 Y HN 0.604 nan 8.280 nan 0.000 0.502 418 W N 4.274 125.532 121.300 -0.069 0.000 2.251 418 W HA 0.321 4.981 4.660 -0.000 0.000 0.327 418 W C 0.756 176.816 176.519 -0.765 0.000 1.361 418 W CA 1.248 58.448 57.345 -0.242 0.000 1.234 418 W CB 0.851 30.294 29.460 -0.028 0.000 1.212 418 W HN 0.855 nan 8.180 nan 0.000 0.557 419 G N 2.816 110.208 108.800 -2.347 0.000 2.217 419 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 419 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 419 G C 0.853 174.790 174.900 -1.605 0.000 0.990 419 G CA 0.692 44.791 45.100 -1.668 0.000 0.627 419 G HN 1.794 nan 8.290 nan 0.000 0.522 420 G N -0.812 107.043 108.800 -1.574 0.000 4.024 420 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.206 420 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.206 420 G C 0.242 174.696 174.900 -0.744 0.000 1.608 420 G CA 0.655 45.004 45.100 -1.252 0.000 1.221 420 G HN 1.235 nan 8.290 nan 0.000 0.623 421 Q N 1.402 120.966 119.800 -0.393 0.000 2.304 421 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 421 Q C -0.252 175.734 176.000 -0.022 0.000 0.965 421 Q CA 0.323 56.068 55.803 -0.097 0.000 0.898 421 Q CB 1.250 29.967 28.738 -0.036 0.000 1.196 421 Q HN 0.914 nan 8.270 nan 0.000 0.402 422 Y N -1.865 118.322 120.300 -0.189 0.000 2.689 422 Y HA 0.744 5.294 4.550 -0.000 0.000 0.333 422 Y C -0.657 175.161 175.900 -0.136 0.000 1.190 422 Y CA -1.151 56.780 58.100 -0.281 0.000 1.063 422 Y CB 1.008 38.982 38.460 -0.809 0.000 1.294 422 Y HN 0.551 nan 8.280 nan 0.000 0.466 423 T N -2.655 111.747 114.554 -0.253 0.000 2.838 423 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 423 T C 0.398 174.832 174.700 -0.443 0.000 1.113 423 T CA -0.431 61.340 62.100 -0.549 0.000 1.008 423 T CB 1.051 69.644 68.868 -0.458 0.000 1.259 423 T HN 1.270 nan 8.240 nan 0.000 0.520 424 W N 1.870 122.722 121.300 -0.745 0.000 2.325 424 W HA -0.147 4.513 4.660 -0.000 0.000 0.299 424 W C 0.525 177.021 176.519 -0.039 0.000 1.215 424 W CA 2.138 59.300 57.345 -0.304 0.000 1.244 424 W CB -1.041 28.205 29.460 -0.356 0.000 1.140 424 W HN 0.776 nan 8.180 nan 0.000 0.523 425 D N 0.251 119.807 120.400 -1.406 0.000 2.340 425 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 425 D C 1.758 177.758 176.300 -0.500 0.000 1.039 425 D CA 0.410 53.645 54.000 -1.275 0.000 0.866 425 D CB -0.747 39.097 40.800 -1.593 0.000 0.913 425 D HN 0.260 nan 8.370 nan 0.000 0.523 426 M N 0.050 119.498 119.600 -0.253 0.000 2.516 426 M HA 0.266 4.746 4.480 -0.000 0.000 0.259 426 M C 0.874 177.262 176.300 0.147 0.000 1.146 426 M CA 0.024 55.315 55.300 -0.014 0.000 1.122 426 M CB 0.593 33.252 32.600 0.099 0.000 1.341 426 M HN 0.012 nan 8.290 nan 0.000 0.478 427 A N 0.951 123.894 122.820 0.204 0.000 2.363 427 A HA 0.160 4.480 4.320 -0.000 0.000 0.270 427 A C 1.141 178.822 177.584 0.162 0.000 1.121 427 A CA -0.334 51.896 52.037 0.323 0.000 0.800 427 A CB 0.467 19.767 19.000 0.502 0.000 1.052 427 A HN 0.384 nan 8.150 nan 0.000 0.493 428 K N 0.937 121.386 120.400 0.082 0.000 2.034 428 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 428 K C 0.460 176.900 176.600 -0.267 0.000 1.051 428 K CA 2.103 58.304 56.287 -0.143 0.000 0.931 428 K CB -0.211 32.160 32.500 -0.214 0.000 0.715 428 K HN 0.872 nan 8.250 nan 0.000 0.446 429 H N -1.759 117.415 119.070 0.172 0.000 2.505 429 H HA 0.181 4.737 4.556 -0.000 0.000 0.286 429 H C 0.783 176.256 175.328 0.242 0.000 1.072 429 H CA 0.566 56.719 56.048 0.175 0.000 1.141 429 H CB 1.143 30.993 29.762 0.148 0.000 1.550 429 H HN 0.638 nan 8.280 nan 0.000 0.547 430 G N 1.876 110.897 108.800 0.367 0.000 2.159 430 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 430 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 430 G C 0.708 175.925 174.900 0.529 0.000 0.977 430 G CA 0.749 46.142 45.100 0.487 0.000 0.652 430 G HN 0.585 nan 8.290 nan 0.000 0.531 431 T N -1.812 113.025 114.554 0.472 0.000 2.938 431 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 431 T C -0.078 174.813 174.700 0.318 0.000 1.028 431 T CA 0.125 62.457 62.100 0.386 0.000 1.005 431 T CB 1.899 70.904 68.868 0.229 0.000 1.157 431 T HN 0.366 nan 8.240 nan 0.000 0.550 432 D N 1.461 121.818 120.400 -0.071 0.000 2.551 432 D HA 0.146 4.786 4.640 -0.000 0.000 0.223 432 D C -0.003 176.392 176.300 0.158 0.000 1.144 432 D CA -0.450 53.374 54.000 -0.292 0.000 1.025 432 D CB -0.356 39.915 40.800 -0.881 0.000 1.085 432 D HN 0.665 nan 8.370 nan 0.000 0.506 433 D N 0.586 121.153 120.400 0.279 0.000 2.430 433 D HA 0.501 5.141 4.640 -0.000 0.000 0.285 433 D C 0.889 177.269 176.300 0.132 0.000 1.210 433 D CA -0.210 53.916 54.000 0.210 0.000 1.080 433 D CB -0.221 40.723 40.800 0.239 0.000 1.134 433 D HN 0.509 nan 8.370 nan 0.000 0.562 434 G N -2.486 106.356 108.800 0.069 0.000 2.712 434 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 434 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 434 G C -0.539 174.348 174.900 -0.023 0.000 1.181 434 G CA -0.380 44.708 45.100 -0.020 0.000 0.762 434 G HN 0.785 nan 8.290 nan 0.000 0.641 435 V N 1.961 121.858 119.914 -0.028 0.000 2.242 435 V HA 0.301 4.421 4.120 -0.000 0.000 0.242 435 V C 1.133 177.252 176.094 0.043 0.000 1.240 435 V CA -0.197 62.078 62.300 -0.042 0.000 1.211 435 V CB 0.086 31.884 31.823 -0.042 0.000 1.338 435 V HN 0.702 nan 8.190 nan 0.000 0.499 436 V N 3.132 123.057 119.914 0.020 0.000 2.716 436 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 436 V C -0.181 176.054 176.094 0.235 0.000 1.053 436 V CA -0.625 61.757 62.300 0.136 0.000 0.984 436 V CB 2.216 34.098 31.823 0.098 0.000 1.021 436 V HN 0.886 nan 8.190 nan 0.000 0.467 437 W N 5.420 126.801 121.300 0.136 0.000 2.258 437 W HA 0.307 4.967 4.660 -0.000 0.000 0.287 437 W C 0.403 177.040 176.519 0.196 0.000 1.024 437 W CA -0.684 56.757 57.345 0.160 0.000 1.377 437 W CB 1.479 31.045 29.460 0.178 0.000 1.351 437 W HN 0.638 nan 8.180 nan 0.000 0.334 438 M N 1.644 121.289 119.600 0.075 0.000 2.089 438 M HA -0.318 4.162 4.480 -0.000 0.000 0.257 438 M C 1.531 177.906 176.300 0.125 0.000 1.071 438 M CA 2.161 57.501 55.300 0.067 0.000 1.096 438 M CB -0.398 32.192 32.600 -0.016 0.000 1.330 438 M HN 0.295 nan 8.290 nan 0.000 0.403 439 N N -1.449 117.324 118.700 0.121 0.000 2.585 439 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 439 N C 1.204 176.955 175.510 0.401 0.000 1.102 439 N CA 0.861 54.037 53.050 0.210 0.000 0.920 439 N CB 0.029 38.628 38.487 0.186 0.000 0.963 439 N HN 0.491 nan 8.380 nan 0.000 0.447 440 W N 1.112 122.574 121.300 0.269 0.000 3.127 440 W HA 0.241 4.901 4.660 -0.000 0.000 0.248 440 W C 0.975 177.553 176.519 0.097 0.000 1.058 440 W CA 0.622 58.086 57.345 0.197 0.000 1.783 440 W CB 0.392 29.977 29.460 0.208 0.000 1.030 440 W HN -0.324 nan 8.180 nan 0.000 0.653 441 K N 0.373 120.850 120.400 0.129 0.000 2.536 441 K HA 0.407 4.727 4.320 -0.000 0.000 0.203 441 K C 0.498 177.107 176.600 0.014 0.000 1.063 441 K CA 0.578 56.781 56.287 -0.140 0.000 1.063 441 K CB 1.247 33.520 32.500 -0.378 0.000 0.843 441 K HN 0.197 nan 8.250 nan 0.000 0.521 442 G N 1.347 110.192 108.800 0.075 0.000 2.642 442 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 442 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 442 G C 0.555 175.467 174.900 0.020 0.000 1.338 442 G CA 0.000 45.129 45.100 0.047 0.000 0.883 442 G HN 0.077 nan 8.290 nan 0.000 0.570 443 S N -0.888 114.739 115.700 -0.123 0.000 2.446 443 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 443 S C 1.189 175.422 174.600 -0.612 0.000 1.016 443 S CA 1.728 59.671 58.200 -0.429 0.000 0.943 443 S CB -0.100 62.591 63.200 -0.848 0.000 0.786 443 S HN 0.472 nan 8.310 nan 0.000 0.508 444 W N 0.574 121.817 121.300 -0.095 0.000 3.151 444 W HA 0.438 5.098 4.660 -0.000 0.000 0.424 444 W C -0.283 176.130 176.519 -0.178 0.000 1.012 444 W CA -0.694 56.382 57.345 -0.447 0.000 2.018 444 W CB 0.099 29.282 29.460 -0.461 0.000 1.087 444 W HN 0.120 nan 8.180 nan 0.000 0.740 445 Y N 0.759 121.135 120.300 0.127 0.000 2.361 445 Y HA 0.506 5.056 4.550 -0.000 0.000 0.337 445 Y C -0.203 175.846 175.900 0.248 0.000 0.965 445 Y CA -1.157 57.049 58.100 0.177 0.000 1.091 445 Y CB 1.631 40.129 38.460 0.063 0.000 1.182 445 Y HN -0.300 nan 8.280 nan 0.000 0.450 446 S N 7.101 122.748 115.700 -0.088 0.000 2.429 446 S HA 0.489 4.958 4.470 -0.000 0.000 0.302 446 S C -0.254 174.340 174.600 -0.009 0.000 1.115 446 S CA -0.916 57.272 58.200 -0.020 0.000 1.095 446 S CB 0.062 63.205 63.200 -0.095 0.000 0.987 446 S HN 0.631 nan 8.310 nan 0.000 0.474 447 M N 3.622 123.297 119.600 0.125 0.000 2.245 447 M HA 0.135 4.615 4.480 -0.000 0.000 0.312 447 M C 1.570 177.810 176.300 -0.099 0.000 1.070 447 M CA 0.511 55.890 55.300 0.132 0.000 1.162 447 M CB -0.283 32.397 32.600 0.135 0.000 1.448 447 M HN 0.777 nan 8.290 nan 0.000 0.446 448 R N 0.706 120.969 120.500 -0.395 0.000 2.090 448 R HA 0.084 4.424 4.340 -0.000 0.000 0.219 448 R C -0.055 176.055 176.300 -0.318 0.000 1.100 448 R CA 1.062 56.630 56.100 -0.887 0.000 0.991 448 R CB 0.604 30.090 30.300 -1.358 0.000 0.893 448 R HN 0.585 nan 8.270 nan 0.000 0.443 449 K N 0.173 120.457 120.400 -0.193 0.000 2.426 449 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 449 K C -1.445 175.106 176.600 -0.081 0.000 0.941 449 K CA -0.907 55.316 56.287 -0.108 0.000 0.808 449 K CB 2.433 34.854 32.500 -0.133 0.000 1.265 449 K HN -0.078 nan 8.250 nan 0.000 0.432 450 M N 0.820 120.372 119.600 -0.081 0.000 2.365 450 M HA 0.363 4.843 4.480 -0.000 0.000 0.287 450 M C -1.936 174.295 176.300 -0.115 0.000 1.154 450 M CA -0.008 55.230 55.300 -0.104 0.000 0.941 450 M CB 2.266 34.825 32.600 -0.069 0.000 1.704 450 M HN 0.652 nan 8.290 nan 0.000 0.479 451 S N 4.024 119.640 115.700 -0.139 0.000 2.570 451 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 451 S C -1.133 173.391 174.600 -0.127 0.000 1.149 451 S CA -1.027 57.096 58.200 -0.128 0.000 0.837 451 S CB 1.662 64.774 63.200 -0.147 0.000 1.124 451 S HN 0.854 nan 8.310 nan 0.000 0.465 452 M N 1.967 121.515 119.600 -0.088 0.000 2.395 452 M HA 0.616 5.096 4.480 -0.000 0.000 0.307 452 M C -1.040 175.211 176.300 -0.082 0.000 1.091 452 M CA -0.440 54.815 55.300 -0.074 0.000 0.919 452 M CB 2.588 35.217 32.600 0.048 0.000 1.662 452 M HN 0.900 nan 8.290 nan 0.000 0.440 453 K N 3.007 123.353 120.400 -0.090 0.000 2.551 453 K HA 0.832 5.152 4.320 -0.000 0.000 0.269 453 K C -1.529 175.199 176.600 0.213 0.000 0.949 453 K CA -0.933 55.386 56.287 0.054 0.000 0.849 453 K CB 2.396 34.932 32.500 0.061 0.000 1.411 453 K HN 0.825 nan 8.250 nan 0.000 0.432 454 I N -2.155 118.644 120.570 0.383 0.000 3.108 454 I HA 0.732 4.902 4.170 -0.000 0.000 0.312 454 I C -1.102 175.176 176.117 0.269 0.000 1.095 454 I CA -1.142 60.410 61.300 0.420 0.000 1.000 454 I CB 2.593 40.777 38.000 0.306 0.000 1.229 454 I HN 0.836 nan 8.210 nan 0.000 0.454 455 R N 2.978 123.497 120.500 0.032 0.000 2.604 455 R HA 0.381 4.721 4.340 -0.000 0.000 0.261 455 R C -2.646 173.511 176.300 -0.239 0.000 1.080 455 R CA -1.015 54.901 56.100 -0.308 0.000 0.917 455 R CB 2.310 32.012 30.300 -0.997 0.000 1.252 455 R HN 0.368 nan 8.270 nan 0.000 0.456 456 P HA -0.090 nan 4.420 nan 0.000 0.218 456 P C 0.274 177.324 177.300 -0.416 0.000 1.146 456 P CA 1.380 64.163 63.100 -0.528 0.000 0.820 456 P CB -0.047 30.999 31.700 -1.090 0.000 0.778 457 F N -5.413 114.269 119.950 -0.448 0.000 2.516 457 F HA -0.329 4.198 4.527 -0.000 0.000 0.759 457 F C 0.048 175.812 175.800 -0.061 0.000 0.485 457 F CA 1.138 59.022 58.000 -0.194 0.000 0.787 457 F CB -1.454 37.486 39.000 -0.099 0.000 1.625 457 F HN -0.175 nan 8.300 nan 0.000 0.280 458 F N 0.000 119.923 119.950 -0.045 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.916 58.000 -0.140 0.000 1.383 458 F CB 0.000 38.925 39.000 -0.126 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574