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 1t8t_1_A DATA FIRST_RESID 136 DATA SEQUENCE PNSGTLALLL DEGSKQLPQA IIIGVKKGGT RALLEFLRVH PDVRAVGAEP DATA SEQUENCE HFFDRSYDKG LAWYRDLMPR TLDGQITMEK TPSYFVTREA PARISAMSKD DATA SEQUENCE TKLIVVVRDP VTRAISDYTQ TLSKRPDIPT FESLTFKNXX XGLIDTSWSA DATA SEQUENCE IQIGIYAKHL EHWLRHFPIR QMLFVSGERL ISDPAGELGR VQDFLGLKRI DATA SEQUENCE ITDKHFYFNK TKGFPcLKKA EGSSRPHcLG KTKGRTHPEI DREVVRRLRE DATA SEQUENCE FYRPFNLKFY QMTGHDFGWD G 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 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P C 0.000 177.292 177.300 -0.013 0.000 1.155 136 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 136 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 137 N N -1.112 117.580 118.700 -0.012 0.000 2.476 137 N HA 0.476 5.217 4.740 0.002 0.000 0.276 137 N C 1.038 176.542 175.510 -0.011 0.000 1.204 137 N CA -0.191 52.852 53.050 -0.011 0.000 0.974 137 N CB 0.669 39.150 38.487 -0.010 0.000 1.204 137 N HN 0.235 nan 8.380 nan 0.000 0.543 138 S N 0.135 115.829 115.700 -0.010 0.000 2.404 138 S HA -0.199 4.272 4.470 0.002 0.000 0.230 138 S C 1.875 176.469 174.600 -0.009 0.000 1.046 138 S CA 2.217 60.412 58.200 -0.009 0.000 1.135 138 S CB -1.483 61.712 63.200 -0.008 0.000 1.056 138 S HN 0.778 nan 8.310 nan 0.000 0.426 139 G N 0.165 108.960 108.800 -0.009 0.000 2.513 139 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 139 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 139 G C 1.551 176.446 174.900 -0.010 0.000 1.160 139 G CA 1.799 46.894 45.100 -0.009 0.000 0.767 139 G HN 0.599 nan 8.290 nan 0.000 0.571 140 T N 1.351 115.898 114.554 -0.010 0.000 2.622 140 T HA -0.072 4.280 4.350 0.002 0.000 0.266 140 T C 2.441 177.133 174.700 -0.012 0.000 1.047 140 T CA 1.196 63.289 62.100 -0.011 0.000 1.159 140 T CB -0.350 68.511 68.868 -0.012 0.000 0.863 140 T HN 0.162 nan 8.240 nan 0.000 0.422 141 L N 0.771 121.986 121.223 -0.013 0.000 2.081 141 L HA -0.184 4.157 4.340 0.002 0.000 0.212 141 L C 3.013 179.875 176.870 -0.013 0.000 1.080 141 L CA 1.293 56.125 54.840 -0.014 0.000 0.754 141 L CB -0.697 41.353 42.059 -0.014 0.000 0.893 141 L HN 0.277 nan 8.230 nan 0.000 0.433 142 A N -0.100 122.713 122.820 -0.012 0.000 1.902 142 A HA -0.229 4.093 4.320 0.002 0.000 0.217 142 A C 2.196 179.774 177.584 -0.011 0.000 1.181 142 A CA 1.647 53.678 52.037 -0.011 0.000 0.623 142 A CB -0.683 18.311 19.000 -0.009 0.000 0.818 142 A HN 0.326 nan 8.150 nan 0.000 0.443 143 L N -0.213 121.004 121.223 -0.011 0.000 2.042 143 L HA -0.149 4.192 4.340 0.002 0.000 0.210 143 L C 2.257 179.120 176.870 -0.012 0.000 1.076 143 L CA 1.784 56.618 54.840 -0.010 0.000 0.749 143 L CB -0.526 41.527 42.059 -0.010 0.000 0.893 143 L HN 0.411 nan 8.230 nan 0.000 0.432 144 L N -1.419 119.796 121.223 -0.014 0.000 2.093 144 L HA -0.199 4.142 4.340 0.002 0.000 0.208 144 L C 2.763 179.622 176.870 -0.018 0.000 1.085 144 L CA 1.171 56.001 54.840 -0.017 0.000 0.755 144 L CB -0.786 41.261 42.059 -0.019 0.000 0.904 144 L HN 0.425 nan 8.230 nan 0.000 0.435 145 L N -1.586 119.628 121.223 -0.016 0.000 2.093 145 L HA -0.193 4.148 4.340 0.002 0.000 0.208 145 L C 2.111 178.973 176.870 -0.014 0.000 1.085 145 L CA 2.372 57.203 54.840 -0.016 0.000 0.755 145 L CB -1.172 40.878 42.059 -0.014 0.000 0.904 145 L HN 0.226 nan 8.230 nan 0.000 0.435 146 D N -0.928 119.465 120.400 -0.012 0.000 2.149 146 D HA -0.101 4.540 4.640 0.002 0.000 0.206 146 D C 1.836 178.130 176.300 -0.010 0.000 0.967 146 D CA 1.527 55.521 54.000 -0.010 0.000 0.848 146 D CB 0.109 40.904 40.800 -0.009 0.000 0.998 146 D HN 0.752 nan 8.370 nan 0.000 0.474 147 E N 0.432 120.626 120.200 -0.010 0.000 2.474 147 E HA 0.212 4.563 4.350 0.002 0.000 0.195 147 E C 0.878 177.470 176.600 -0.012 0.000 1.039 147 E CA -0.285 56.109 56.400 -0.010 0.000 0.881 147 E CB 0.969 30.664 29.700 -0.008 0.000 0.970 147 E HN 0.021 nan 8.360 nan 0.000 0.486 148 G N 1.076 109.866 108.800 -0.015 0.000 2.451 148 G HA2 0.427 4.388 3.960 0.002 0.000 0.303 148 G HA3 0.427 4.388 3.960 0.002 0.000 0.303 148 G C -0.435 174.452 174.900 -0.022 0.000 1.166 148 G CA -0.262 44.827 45.100 -0.019 0.000 0.884 148 G HN 0.084 nan 8.290 nan 0.000 0.514 149 S N 0.006 115.690 115.700 -0.026 0.000 2.542 149 S HA 0.439 4.910 4.470 0.002 0.000 0.276 149 S C -1.030 173.546 174.600 -0.040 0.000 1.148 149 S CA -1.110 57.073 58.200 -0.030 0.000 0.886 149 S CB 1.668 64.855 63.200 -0.022 0.000 1.109 149 S HN 0.606 nan 8.310 nan 0.000 0.458 150 K N 1.754 122.125 120.400 -0.049 0.000 2.322 150 K HA 0.450 4.771 4.320 0.002 0.000 0.283 150 K C -0.237 176.325 176.600 -0.062 0.000 1.042 150 K CA -0.552 55.693 56.287 -0.069 0.000 0.958 150 K CB 0.504 32.952 32.500 -0.088 0.000 0.984 150 K HN 0.495 nan 8.250 nan 0.000 0.473 151 Q N 1.906 121.664 119.800 -0.070 0.000 2.399 151 Q HA 0.406 4.747 4.340 0.002 0.000 0.276 151 Q C -0.336 175.622 176.000 -0.070 0.000 1.098 151 Q CA -0.905 54.869 55.803 -0.049 0.000 0.827 151 Q CB 1.853 30.573 28.738 -0.029 0.000 1.386 151 Q HN 0.474 nan 8.270 nan 0.000 0.443 152 L N 2.150 123.360 121.223 -0.022 0.000 2.417 152 L HA 0.290 4.631 4.340 0.002 0.000 0.268 152 L C -2.009 174.881 176.870 0.033 0.000 1.158 152 L CA -1.717 53.127 54.840 0.006 0.000 0.819 152 L CB 0.271 42.403 42.059 0.122 0.000 1.112 152 L HN 0.229 nan 8.230 nan 0.000 0.458 153 P HA 0.012 nan 4.420 nan 0.000 0.263 153 P C -0.554 176.815 177.300 0.115 0.000 1.195 153 P CA 0.109 63.261 63.100 0.086 0.000 0.762 153 P CB 0.608 32.407 31.700 0.166 0.000 0.799 154 Q N 2.112 121.948 119.800 0.061 0.000 2.398 154 Q HA 0.269 4.610 4.340 0.002 0.000 0.204 154 Q C 0.418 176.443 176.000 0.040 0.000 0.932 154 Q CA 0.607 56.439 55.803 0.049 0.000 0.916 154 Q CB 0.329 29.072 28.738 0.009 0.000 1.024 154 Q HN 0.509 nan 8.270 nan 0.000 0.504 155 A N 0.318 123.165 122.820 0.044 0.000 2.486 155 A HA 0.733 5.054 4.320 0.002 0.000 0.300 155 A C -1.329 176.294 177.584 0.066 0.000 1.048 155 A CA -0.605 51.456 52.037 0.040 0.000 0.696 155 A CB 1.276 20.285 19.000 0.015 0.000 1.278 155 A HN 0.169 nan 8.150 nan 0.000 0.405 156 I N 2.035 122.641 120.570 0.059 0.000 2.619 156 I HA 0.351 4.522 4.170 0.002 0.000 0.292 156 I C -0.810 175.306 176.117 -0.001 0.000 1.100 156 I CA -0.443 60.909 61.300 0.086 0.000 1.043 156 I CB 2.232 40.355 38.000 0.204 0.000 1.239 156 I HN 0.540 nan 8.210 nan 0.000 0.420 157 I N 6.542 127.097 120.570 -0.025 0.000 2.294 157 I HA 0.156 4.327 4.170 0.002 0.000 0.295 157 I C 1.323 177.369 176.117 -0.118 0.000 1.098 157 I CA -0.006 61.227 61.300 -0.111 0.000 1.277 157 I CB 0.578 38.508 38.000 -0.118 0.000 1.434 157 I HN 0.597 nan 8.210 nan 0.000 0.498 158 I N 2.604 123.080 120.570 -0.157 0.000 3.793 158 I HA 0.512 4.683 4.170 0.002 0.000 0.315 158 I C 0.773 176.821 176.117 -0.116 0.000 1.275 158 I CA -0.024 61.232 61.300 -0.073 0.000 1.214 158 I CB -0.061 37.849 38.000 -0.150 0.000 1.018 158 I HN 0.577 nan 8.210 nan 0.000 0.439 159 G N 0.836 109.481 108.800 -0.257 0.000 2.315 159 G HA2 0.394 4.355 3.960 0.002 0.000 0.294 159 G HA3 0.394 4.355 3.960 0.002 0.000 0.294 159 G C -1.235 173.432 174.900 -0.388 0.000 1.300 159 G CA -0.095 44.832 45.100 -0.288 0.000 0.843 159 G HN 0.339 nan 8.290 nan 0.000 0.527 160 V N -1.789 117.896 119.914 -0.382 0.000 2.975 160 V HA 0.824 4.945 4.120 0.002 0.000 0.318 160 V C 0.613 176.619 176.094 -0.146 0.000 1.077 160 V CA -0.996 61.143 62.300 -0.269 0.000 1.000 160 V CB 1.688 33.330 31.823 -0.303 0.000 1.066 160 V HN 0.978 nan 8.190 nan 0.000 0.452 161 K N 2.161 122.520 120.400 -0.069 0.000 2.472 161 K HA 0.063 4.384 4.320 0.002 0.000 0.280 161 K C 0.107 176.670 176.600 -0.061 0.000 1.028 161 K CA 0.243 56.498 56.287 -0.055 0.000 1.045 161 K CB 0.039 32.525 32.500 -0.023 0.000 0.902 161 K HN 0.825 nan 8.250 nan 0.000 0.478 162 K N 1.432 121.794 120.400 -0.064 0.000 3.446 162 K HA -0.163 4.158 4.320 0.002 0.000 0.312 162 K C 0.845 177.411 176.600 -0.057 0.000 1.329 162 K CA 1.226 57.482 56.287 -0.052 0.000 0.935 162 K CB -2.129 30.348 32.500 -0.040 0.000 1.281 162 K HN 0.914 nan 8.250 nan 0.000 0.457 163 G N 0.094 108.840 108.800 -0.091 0.000 2.464 163 G HA2 0.241 4.202 3.960 0.002 0.000 0.217 163 G HA3 0.241 4.202 3.960 0.002 0.000 0.217 163 G C 0.939 175.799 174.900 -0.067 0.000 1.138 163 G CA 1.089 46.129 45.100 -0.101 0.000 0.793 163 G HN 1.024 nan 8.290 nan 0.000 0.539 164 G N -0.615 108.136 108.800 -0.081 0.000 2.188 164 G HA2 -0.104 3.858 3.960 0.002 0.000 0.112 164 G HA3 -0.104 3.858 3.960 0.002 0.000 0.112 164 G C 0.952 175.776 174.900 -0.126 0.000 1.048 164 G CA 0.862 45.914 45.100 -0.081 0.000 0.720 164 G HN 0.869 nan 8.290 nan 0.000 0.487 165 T N -1.469 113.004 114.554 -0.135 0.000 2.821 165 T HA -0.076 4.275 4.350 0.002 0.000 0.267 165 T C 2.185 176.789 174.700 -0.160 0.000 1.046 165 T CA 1.734 63.745 62.100 -0.149 0.000 1.139 165 T CB -0.019 68.760 68.868 -0.149 0.000 0.871 165 T HN 0.389 nan 8.240 nan 0.000 0.454 166 R N 2.403 122.809 120.500 -0.157 0.000 2.073 166 R HA 0.209 4.550 4.340 0.002 0.000 0.234 166 R C 2.612 178.761 176.300 -0.252 0.000 1.134 166 R CA 1.837 57.841 56.100 -0.160 0.000 0.952 166 R CB -1.356 28.865 30.300 -0.131 0.000 0.850 166 R HN 0.471 nan 8.270 nan 0.000 0.433 167 A N 0.819 123.435 122.820 -0.340 0.000 1.883 167 A HA -0.154 4.167 4.320 0.002 0.000 0.217 167 A C 2.108 179.177 177.584 -0.859 0.000 1.186 167 A CA 1.682 53.301 52.037 -0.695 0.000 0.624 167 A CB -0.915 17.765 19.000 -0.534 0.000 0.822 167 A HN 0.391 nan 8.150 nan 0.000 0.444 168 L N -0.857 120.126 121.223 -0.401 0.000 2.012 168 L HA -0.147 4.194 4.340 0.002 0.000 0.210 168 L C 2.250 179.047 176.870 -0.122 0.000 1.073 168 L CA 2.227 56.950 54.840 -0.195 0.000 0.748 168 L CB -0.696 41.302 42.059 -0.102 0.000 0.891 168 L HN 0.335 nan 8.230 nan 0.000 0.431 169 L N -0.426 120.717 121.223 -0.133 0.000 2.056 169 L HA -0.136 4.205 4.340 0.002 0.000 0.207 169 L C 2.467 179.319 176.870 -0.030 0.000 1.078 169 L CA 1.643 56.444 54.840 -0.066 0.000 0.749 169 L CB -0.935 41.079 42.059 -0.074 0.000 0.901 169 L HN 0.320 nan 8.230 nan 0.000 0.433 170 E N -0.637 119.513 120.200 -0.083 0.000 2.110 170 E HA -0.194 4.158 4.350 0.002 0.000 0.193 170 E C 2.185 178.921 176.600 0.225 0.000 0.988 170 E CA 1.173 57.591 56.400 0.029 0.000 0.804 170 E CB -0.372 29.341 29.700 0.022 0.000 0.745 170 E HN 0.426 nan 8.360 nan 0.000 0.458 171 F N 0.322 120.340 119.950 0.113 0.000 2.163 171 F HA -0.064 4.464 4.527 0.002 0.000 0.297 171 F C 2.314 178.158 175.800 0.073 0.000 1.094 171 F CA 0.169 58.254 58.000 0.142 0.000 1.290 171 F CB -1.230 37.946 39.000 0.293 0.000 1.017 171 F HN 0.040 nan 8.300 nan 0.000 0.483 172 L N 0.760 122.133 121.223 0.251 0.000 2.083 172 L HA -0.134 4.207 4.340 0.002 0.000 0.209 172 L C 2.321 179.254 176.870 0.106 0.000 1.083 172 L CA 1.572 56.499 54.840 0.144 0.000 0.752 172 L CB -0.654 41.454 42.059 0.082 0.000 0.899 172 L HN -0.000 nan 8.230 nan 0.000 0.433 173 R N -1.514 119.037 120.500 0.085 0.000 2.249 173 R HA -0.106 4.235 4.340 0.002 0.000 0.230 173 R C 2.023 178.352 176.300 0.049 0.000 1.121 173 R CA 1.037 57.170 56.100 0.054 0.000 0.997 173 R CB -0.456 29.862 30.300 0.031 0.000 0.867 173 R HN 0.291 nan 8.270 nan 0.000 0.465 174 V N 0.311 120.251 119.914 0.043 0.000 2.515 174 V HA -0.172 3.949 4.120 0.002 0.000 0.250 174 V C 1.352 177.427 176.094 -0.032 0.000 1.058 174 V CA 1.000 63.285 62.300 -0.025 0.000 1.064 174 V CB -0.697 31.044 31.823 -0.136 0.000 0.675 174 V HN 0.377 nan 8.190 nan 0.000 0.461 175 H N 2.525 121.552 119.070 -0.071 0.000 2.928 175 H HA 0.019 4.576 4.556 0.002 0.000 0.338 175 H C -1.322 173.987 175.328 -0.032 0.000 1.047 175 H CA -1.228 54.787 56.048 -0.055 0.000 1.435 175 H CB 1.648 31.390 29.762 -0.033 0.000 1.428 175 H HN 0.118 nan 8.280 nan 0.000 0.590 176 P HA -0.084 nan 4.420 nan 0.000 0.223 176 P C 0.325 177.711 177.300 0.143 0.000 1.151 176 P CA 0.846 63.961 63.100 0.024 0.000 0.787 176 P CB 0.540 32.203 31.700 -0.062 0.000 0.788 177 D N -0.319 120.316 120.400 0.392 0.000 2.358 177 D HA 0.135 4.776 4.640 0.002 0.000 0.224 177 D C 0.003 176.346 176.300 0.073 0.000 1.123 177 D CA 0.115 54.236 54.000 0.201 0.000 0.833 177 D CB 0.554 41.462 40.800 0.180 0.000 0.946 177 D HN 0.037 nan 8.370 nan 0.000 0.505 178 V N 1.430 121.399 119.914 0.092 0.000 2.540 178 V HA 0.453 4.574 4.120 0.002 0.000 0.302 178 V C -0.067 176.036 176.094 0.015 0.000 1.035 178 V CA -0.771 61.540 62.300 0.019 0.000 0.873 178 V CB 2.467 34.298 31.823 0.013 0.000 0.992 178 V HN -0.123 nan 8.190 nan 0.000 0.428 179 R N 3.061 123.556 120.500 -0.009 0.000 2.532 179 R HA 0.848 5.189 4.340 0.002 0.000 0.297 179 R C -0.683 175.597 176.300 -0.034 0.000 0.984 179 R CA -0.391 55.696 56.100 -0.021 0.000 0.884 179 R CB 2.110 32.393 30.300 -0.028 0.000 1.182 179 R HN 0.817 nan 8.270 nan 0.000 0.442 180 A N 2.221 125.019 122.820 -0.037 0.000 2.413 180 A HA 0.643 4.964 4.320 0.002 0.000 0.307 180 A C -0.438 177.108 177.584 -0.062 0.000 1.087 180 A CA -0.674 51.335 52.037 -0.046 0.000 0.750 180 A CB 1.527 20.506 19.000 -0.034 0.000 1.296 180 A HN 0.345 nan 8.150 nan 0.000 0.423 181 V N 1.806 121.675 119.914 -0.076 0.000 2.637 181 V HA 0.288 4.409 4.120 0.002 0.000 0.296 181 V C 1.742 177.795 176.094 -0.068 0.000 1.046 181 V CA 1.014 63.258 62.300 -0.093 0.000 1.066 181 V CB 0.938 32.692 31.823 -0.116 0.000 0.968 181 V HN 1.175 nan 8.190 nan 0.000 0.483 182 G N 3.391 112.151 108.800 -0.066 0.000 2.414 182 G HA2 0.055 4.016 3.960 0.002 0.000 0.215 182 G HA3 0.055 4.016 3.960 0.002 0.000 0.215 182 G C 0.752 175.629 174.900 -0.039 0.000 1.188 182 G CA 0.754 45.824 45.100 -0.050 0.000 0.783 182 G HN 0.962 nan 8.290 nan 0.000 0.537 183 A N -0.183 122.617 122.820 -0.034 0.000 2.272 183 A HA 0.566 4.887 4.320 0.002 0.000 0.275 183 A C -0.109 177.471 177.584 -0.006 0.000 1.096 183 A CA -0.429 51.604 52.037 -0.007 0.000 0.822 183 A CB 0.418 19.428 19.000 0.016 0.000 1.088 183 A HN 0.350 nan 8.150 nan 0.000 0.495 184 E N 0.876 121.086 120.200 0.018 0.000 2.105 184 E HA 0.181 4.533 4.350 0.002 0.000 0.285 184 E C -1.737 174.905 176.600 0.070 0.000 1.055 184 E CA -1.589 54.788 56.400 -0.037 0.000 0.843 184 E CB 0.803 30.437 29.700 -0.110 0.000 1.067 184 E HN 0.381 nan 8.360 nan 0.000 0.398 185 P HA -0.201 nan 4.420 nan 0.000 0.214 185 P C -0.276 177.335 177.300 0.518 0.000 1.163 185 P CA 1.049 64.327 63.100 0.297 0.000 0.889 185 P CB 0.202 32.158 31.700 0.428 0.000 0.790 186 H N -4.799 114.492 119.070 0.369 0.000 2.791 186 H HA -0.183 4.374 4.556 0.002 0.000 0.302 186 H C 0.897 176.540 175.328 0.526 0.000 1.198 186 H CA 0.606 56.890 56.048 0.393 0.000 1.145 186 H CB -1.792 28.123 29.762 0.255 0.000 1.385 186 H HN 0.192 nan 8.280 nan 0.000 0.409 187 F N 0.104 120.356 119.950 0.502 0.000 2.094 187 F HA -0.031 4.497 4.527 0.002 0.000 0.291 187 F C 1.906 177.705 175.800 -0.002 0.000 1.109 187 F CA 1.228 59.345 58.000 0.194 0.000 1.221 187 F CB -0.627 38.193 39.000 -0.301 0.000 1.014 187 F HN 0.040 nan 8.300 nan 0.000 0.473 188 F N 1.186 121.022 119.950 -0.189 0.000 2.722 188 F HA -0.055 4.473 4.527 0.002 0.000 0.298 188 F C 1.973 177.516 175.800 -0.428 0.000 1.175 188 F CA 1.049 58.645 58.000 -0.674 0.000 1.462 188 F CB -0.611 37.792 39.000 -0.996 0.000 1.111 188 F HN 0.258 nan 8.300 nan 0.000 0.592 189 D N -1.128 119.346 120.400 0.123 0.000 3.208 189 D HA 0.043 4.684 4.640 0.002 0.000 0.281 189 D C 1.974 178.337 176.300 0.106 0.000 1.328 189 D CA 0.198 54.285 54.000 0.146 0.000 1.102 189 D CB -0.437 40.579 40.800 0.360 0.000 1.267 189 D HN 0.124 nan 8.370 nan 0.000 0.405 190 R N 0.706 121.319 120.500 0.188 0.000 2.052 190 R HA 0.234 4.575 4.340 0.002 0.000 0.224 190 R C 1.240 177.564 176.300 0.039 0.000 1.149 190 R CA 1.032 57.185 56.100 0.089 0.000 0.962 190 R CB -0.112 30.222 30.300 0.058 0.000 0.856 190 R HN 0.012 nan 8.270 nan 0.000 0.433 191 S N 0.862 116.607 115.700 0.075 0.000 2.596 191 S HA 0.068 4.539 4.470 0.002 0.000 0.248 191 S C 0.165 174.734 174.600 -0.052 0.000 1.162 191 S CA -0.389 57.773 58.200 -0.064 0.000 1.185 191 S CB -0.092 62.961 63.200 -0.244 0.000 0.833 191 S HN 0.266 nan 8.310 nan 0.000 0.472 192 Y N 2.716 122.843 120.300 -0.289 0.000 2.314 192 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 192 Y C 1.488 177.234 175.900 -0.256 0.000 1.129 192 Y CA 0.931 58.716 58.100 -0.525 0.000 1.201 192 Y CB -0.050 38.120 38.460 -0.483 0.000 0.999 192 Y HN 0.301 nan 8.280 nan 0.000 0.541 193 D N -0.032 120.279 120.400 -0.149 0.000 2.392 193 D HA -0.109 4.532 4.640 0.002 0.000 0.228 193 D C 1.280 177.474 176.300 -0.177 0.000 1.003 193 D CA 0.764 54.661 54.000 -0.171 0.000 0.917 193 D CB -0.016 40.719 40.800 -0.108 0.000 0.890 193 D HN 0.448 nan 8.370 nan 0.000 0.532 194 K N 0.292 120.576 120.400 -0.193 0.000 2.444 194 K HA 0.216 4.538 4.320 0.002 0.000 0.193 194 K C 0.938 177.535 176.600 -0.005 0.000 1.024 194 K CA 0.055 56.207 56.287 -0.225 0.000 1.077 194 K CB 0.613 32.705 32.500 -0.681 0.000 0.833 194 K HN 0.061 nan 8.250 nan 0.000 0.517 195 G N 1.255 110.074 108.800 0.032 0.000 2.755 195 G HA2 -0.271 3.690 3.960 0.002 0.000 0.686 195 G HA3 -0.271 3.690 3.960 0.002 0.000 0.686 195 G C 0.182 175.245 174.900 0.272 0.000 1.427 195 G CA -0.464 44.687 45.100 0.086 0.000 0.873 195 G HN 0.212 nan 8.290 nan 0.000 0.580 196 L N 1.219 122.557 121.223 0.193 0.000 2.141 196 L HA 0.171 4.512 4.340 0.002 0.000 0.209 196 L C 3.100 180.004 176.870 0.056 0.000 1.094 196 L CA 2.549 57.462 54.840 0.122 0.000 0.763 196 L CB -0.522 41.632 42.059 0.159 0.000 0.908 196 L HN 1.173 nan 8.230 nan 0.000 0.437 197 A N -0.341 122.534 122.820 0.092 0.000 1.892 197 A HA -0.328 3.993 4.320 0.002 0.000 0.218 197 A C 1.986 179.624 177.584 0.090 0.000 1.188 197 A CA 2.018 54.099 52.037 0.074 0.000 0.631 197 A CB -1.431 17.617 19.000 0.081 0.000 0.822 197 A HN 0.754 nan 8.150 nan 0.000 0.447 198 W N -0.718 120.556 121.300 -0.044 0.000 2.338 198 W HA -0.256 4.405 4.660 0.002 0.000 0.304 198 W C 2.018 178.487 176.519 -0.083 0.000 1.212 198 W CA 2.183 59.506 57.345 -0.037 0.000 1.264 198 W CB -0.601 28.868 29.460 0.016 0.000 1.142 198 W HN 0.468 nan 8.180 nan 0.000 0.512 199 Y N 1.322 121.443 120.300 -0.298 0.000 2.049 199 Y HA -0.273 4.278 4.550 0.002 0.000 0.277 199 Y C 2.884 178.502 175.900 -0.470 0.000 1.143 199 Y CA 2.860 60.555 58.100 -0.674 0.000 1.115 199 Y CB -1.293 36.404 38.460 -1.272 0.000 0.975 199 Y HN -0.029 nan 8.280 nan 0.000 0.487 200 R N 0.304 120.620 120.500 -0.307 0.000 2.170 200 R HA -0.226 4.115 4.340 0.002 0.000 0.242 200 R C 1.881 178.013 176.300 -0.279 0.000 1.145 200 R CA 1.944 57.865 56.100 -0.298 0.000 0.984 200 R CB -0.634 29.589 30.300 -0.129 0.000 0.869 200 R HN 0.550 nan 8.270 nan 0.000 0.455 201 D N 0.147 120.388 120.400 -0.265 0.000 2.117 201 D HA -0.162 4.479 4.640 0.002 0.000 0.197 201 D C 1.889 178.009 176.300 -0.300 0.000 0.987 201 D CA 1.217 55.074 54.000 -0.239 0.000 0.829 201 D CB -0.028 40.640 40.800 -0.219 0.000 0.961 201 D HN 0.313 nan 8.370 nan 0.000 0.460 202 L N -0.296 120.664 121.223 -0.438 0.000 2.275 202 L HA -0.014 4.327 4.340 0.002 0.000 0.215 202 L C 0.922 177.599 176.870 -0.321 0.000 1.119 202 L CA 0.018 54.611 54.840 -0.412 0.000 0.790 202 L CB -0.581 41.156 42.059 -0.537 0.000 0.919 202 L HN 0.179 nan 8.230 nan 0.000 0.443 203 M N 1.459 120.854 119.600 -0.342 0.000 2.252 203 M HA 0.155 4.637 4.480 0.002 0.000 0.333 203 M C -2.063 174.130 176.300 -0.178 0.000 1.111 203 M CA -1.945 53.194 55.300 -0.269 0.000 1.140 203 M CB -0.406 32.027 32.600 -0.279 0.000 1.538 203 M HN -0.189 nan 8.290 nan 0.000 0.448 204 P HA 0.250 nan 4.420 nan 0.000 0.281 204 P C -0.659 176.591 177.300 -0.084 0.000 1.249 204 P CA -0.480 62.560 63.100 -0.100 0.000 0.810 204 P CB 0.818 32.468 31.700 -0.083 0.000 1.008 205 R N 1.350 121.809 120.500 -0.068 0.000 2.316 205 R HA 0.273 4.614 4.340 0.002 0.000 0.314 205 R C 0.388 176.662 176.300 -0.044 0.000 1.069 205 R CA 0.251 56.318 56.100 -0.054 0.000 0.959 205 R CB 0.107 30.380 30.300 -0.046 0.000 0.987 205 R HN 0.589 nan 8.270 nan 0.000 0.446 206 T N 1.011 115.542 114.554 -0.039 0.000 2.938 206 T HA 0.537 4.888 4.350 0.002 0.000 0.285 206 T C 0.108 174.795 174.700 -0.021 0.000 1.028 206 T CA -0.947 61.136 62.100 -0.029 0.000 1.005 206 T CB 1.293 70.143 68.868 -0.029 0.000 1.157 206 T HN 0.317 nan 8.240 nan 0.000 0.550 207 L N 0.818 122.033 121.223 -0.014 0.000 2.334 207 L HA 0.448 4.789 4.340 0.002 0.000 0.272 207 L C -0.222 176.644 176.870 -0.007 0.000 1.020 207 L CA -1.379 53.456 54.840 -0.010 0.000 0.812 207 L CB 1.200 43.255 42.059 -0.006 0.000 1.264 207 L HN 0.694 nan 8.230 nan 0.000 0.439 208 D N 1.815 122.212 120.400 -0.005 0.000 2.583 208 D HA 0.138 4.779 4.640 0.002 0.000 0.232 208 D C 1.050 177.349 176.300 -0.001 0.000 1.128 208 D CA 1.463 55.461 54.000 -0.004 0.000 0.859 208 D CB 0.975 41.773 40.800 -0.002 0.000 1.169 208 D HN 0.860 nan 8.370 nan 0.000 0.481 209 G N 2.398 111.197 108.800 -0.002 0.000 2.279 209 G HA2 -0.262 3.699 3.960 0.002 0.000 0.223 209 G HA3 -0.262 3.699 3.960 0.002 0.000 0.223 209 G C 0.271 175.171 174.900 -0.000 0.000 1.015 209 G CA -0.300 44.801 45.100 0.001 0.000 0.621 209 G HN 0.543 nan 8.290 nan 0.000 0.506 210 Q N 0.493 120.293 119.800 -0.000 0.000 2.314 210 Q HA 0.588 4.929 4.340 0.002 0.000 0.258 210 Q C 0.205 176.194 176.000 -0.018 0.000 0.954 210 Q CA -0.046 55.755 55.803 -0.002 0.000 0.890 210 Q CB 1.392 30.130 28.738 -0.000 0.000 1.210 210 Q HN 0.518 nan 8.270 nan 0.000 0.410 211 I N 1.747 122.299 120.570 -0.030 0.000 2.365 211 I HA 0.170 4.341 4.170 0.002 0.000 0.291 211 I C 0.093 176.191 176.117 -0.032 0.000 1.004 211 I CA -0.352 60.925 61.300 -0.038 0.000 1.311 211 I CB 1.510 39.475 38.000 -0.060 0.000 1.401 211 I HN 0.460 nan 8.210 nan 0.000 0.491 212 T N 7.714 122.251 114.554 -0.028 0.000 2.799 212 T HA 0.634 4.985 4.350 0.002 0.000 0.286 212 T C -0.125 174.563 174.700 -0.021 0.000 0.973 212 T CA -0.364 61.715 62.100 -0.036 0.000 1.035 212 T CB 0.834 69.673 68.868 -0.049 0.000 0.932 212 T HN 0.422 nan 8.240 nan 0.000 0.469 213 M N 2.510 122.095 119.600 -0.026 0.000 2.618 213 M HA 0.561 5.042 4.480 0.002 0.000 0.281 213 M C -0.986 175.310 176.300 -0.006 0.000 1.267 213 M CA -0.999 54.300 55.300 -0.001 0.000 0.845 213 M CB 2.903 35.500 32.600 -0.004 0.000 1.732 213 M HN 0.713 nan 8.290 nan 0.000 0.461 214 E N 0.467 120.688 120.200 0.034 0.000 2.412 214 E HA 0.671 5.023 4.350 0.002 0.000 0.279 214 E C -1.790 174.824 176.600 0.024 0.000 0.984 214 E CA -1.239 55.181 56.400 0.033 0.000 0.788 214 E CB 2.038 31.798 29.700 0.100 0.000 1.277 214 E HN 0.557 nan 8.360 nan 0.000 0.455 215 K N 0.361 120.735 120.400 -0.043 0.000 2.443 215 K HA 0.700 5.021 4.320 0.002 0.000 0.252 215 K C -1.378 175.070 176.600 -0.255 0.000 0.933 215 K CA -0.719 55.494 56.287 -0.122 0.000 0.792 215 K CB 2.166 34.593 32.500 -0.122 0.000 1.185 215 K HN 0.440 nan 8.250 nan 0.000 0.425 216 T N 4.592 118.876 114.554 -0.450 0.000 3.160 216 T HA 0.210 4.562 4.350 0.002 0.000 0.344 216 T C -2.349 172.003 174.700 -0.581 0.000 0.981 216 T CA -1.248 60.396 62.100 -0.760 0.000 1.170 216 T CB 1.514 69.476 68.868 -1.509 0.000 1.016 216 T HN 0.407 nan 8.240 nan 0.000 0.492 217 P HA -0.151 nan 4.420 nan 0.000 0.218 217 P C 1.597 178.859 177.300 -0.064 0.000 1.146 217 P CA 0.970 63.967 63.100 -0.172 0.000 0.813 217 P CB 0.110 31.734 31.700 -0.125 0.000 0.778 218 S N -3.130 112.542 115.700 -0.048 0.000 2.562 218 S HA -0.066 4.405 4.470 0.002 0.000 0.221 218 S C 1.804 176.560 174.600 0.260 0.000 0.975 218 S CA 0.112 58.379 58.200 0.112 0.000 0.918 218 S CB -1.484 61.830 63.200 0.191 0.000 0.772 218 S HN 0.261 nan 8.310 nan 0.000 0.531 219 Y N 0.253 120.650 120.300 0.162 0.000 2.181 219 Y HA -0.163 4.389 4.550 0.002 0.000 0.288 219 Y C 2.240 178.396 175.900 0.426 0.000 1.146 219 Y CA 0.888 59.144 58.100 0.259 0.000 1.164 219 Y CB -0.383 38.235 38.460 0.263 0.000 0.982 219 Y HN 0.333 nan 8.280 nan 0.000 0.515 220 F N 0.816 120.954 119.950 0.314 0.000 2.115 220 F HA -0.244 4.284 4.527 0.002 0.000 0.300 220 F C 2.070 178.051 175.800 0.300 0.000 1.092 220 F CA 1.718 59.880 58.000 0.271 0.000 1.245 220 F CB -0.558 38.423 39.000 -0.032 0.000 0.995 220 F HN -0.098 nan 8.300 nan 0.000 0.481 221 V N -2.791 117.140 119.914 0.028 0.000 3.514 221 V HA 0.248 4.369 4.120 0.002 0.000 0.301 221 V C 0.335 176.371 176.094 -0.098 0.000 1.346 221 V CA 0.277 62.421 62.300 -0.259 0.000 1.156 221 V CB -1.126 30.501 31.823 -0.328 0.000 1.029 221 V HN 0.134 nan 8.190 nan 0.000 0.428 222 T N 2.075 116.639 114.554 0.018 0.000 2.747 222 T HA 0.460 4.811 4.350 0.002 0.000 0.301 222 T C 1.613 176.214 174.700 -0.165 0.000 0.952 222 T CA 0.494 62.579 62.100 -0.025 0.000 0.983 222 T CB 1.315 70.222 68.868 0.066 0.000 0.930 222 T HN 0.662 nan 8.240 nan 0.000 0.494 223 R N 3.412 123.800 120.500 -0.186 0.000 2.134 223 R HA -0.202 4.139 4.340 0.002 0.000 0.248 223 R C 1.874 178.015 176.300 -0.266 0.000 1.143 223 R CA 2.263 58.223 56.100 -0.233 0.000 0.957 223 R CB -1.314 28.898 30.300 -0.147 0.000 0.867 223 R HN 0.729 nan 8.270 nan 0.000 0.441 224 E N -0.026 120.028 120.200 -0.243 0.000 2.427 224 E HA 0.273 4.624 4.350 0.002 0.000 0.196 224 E C 2.281 178.631 176.600 -0.417 0.000 1.028 224 E CA 0.760 56.983 56.400 -0.295 0.000 0.864 224 E CB -0.086 29.464 29.700 -0.249 0.000 0.813 224 E HN 0.665 nan 8.360 nan 0.000 0.514 225 A N 1.961 124.524 122.820 -0.429 0.000 1.873 225 A HA -0.137 4.184 4.320 0.002 0.000 0.218 225 A C -0.250 176.922 177.584 -0.686 0.000 1.193 225 A CA 1.422 53.159 52.037 -0.499 0.000 0.629 225 A CB -1.571 17.265 19.000 -0.273 0.000 0.826 225 A HN 0.174 nan 8.150 nan 0.000 0.447 226 P HA -0.201 nan 4.420 nan 0.000 0.214 226 P C 1.830 178.741 177.300 -0.648 0.000 1.163 226 P CA 2.274 64.835 63.100 -0.897 0.000 0.889 226 P CB -0.179 30.922 31.700 -0.999 0.000 0.790 227 A N -0.352 121.889 122.820 -0.966 0.000 1.877 227 A HA -0.234 4.087 4.320 0.002 0.000 0.216 227 A C 2.253 179.633 177.584 -0.340 0.000 1.186 227 A CA 1.744 53.328 52.037 -0.756 0.000 0.620 227 A CB -1.141 17.544 19.000 -0.526 0.000 0.822 227 A HN 0.063 nan 8.150 nan 0.000 0.443 228 R N -0.504 119.796 120.500 -0.334 0.000 2.073 228 R HA -0.050 4.291 4.340 0.002 0.000 0.234 228 R C 2.025 178.256 176.300 -0.115 0.000 1.134 228 R CA 1.661 57.650 56.100 -0.185 0.000 0.952 228 R CB -0.518 29.567 30.300 -0.357 0.000 0.850 228 R HN 0.571 nan 8.270 nan 0.000 0.433 229 I N 0.066 120.384 120.570 -0.419 0.000 2.286 229 I HA -0.266 3.905 4.170 0.002 0.000 0.248 229 I C 2.551 178.717 176.117 0.082 0.000 1.115 229 I CA 1.079 62.127 61.300 -0.422 0.000 1.392 229 I CB -0.338 37.401 38.000 -0.435 0.000 1.065 229 I HN 0.170 nan 8.210 nan 0.000 0.418 230 S N 0.552 116.306 115.700 0.091 0.000 2.399 230 S HA -0.146 4.325 4.470 0.002 0.000 0.231 230 S C 2.175 176.780 174.600 0.009 0.000 1.022 230 S CA 1.331 59.498 58.200 -0.056 0.000 0.983 230 S CB -0.141 62.826 63.200 -0.387 0.000 0.803 230 S HN 0.486 nan 8.310 nan 0.000 0.480 231 A N 1.196 124.037 122.820 0.035 0.000 1.930 231 A HA -0.012 4.309 4.320 0.002 0.000 0.217 231 A C 2.191 179.866 177.584 0.151 0.000 1.175 231 A CA 1.605 53.694 52.037 0.087 0.000 0.627 231 A CB -0.624 18.443 19.000 0.111 0.000 0.815 231 A HN 0.668 nan 8.150 nan 0.000 0.443 232 M N -1.597 118.136 119.600 0.221 0.000 2.099 232 M HA -0.029 4.452 4.480 0.002 0.000 0.262 232 M C 0.375 176.797 176.300 0.204 0.000 1.067 232 M CA 1.733 57.199 55.300 0.276 0.000 1.124 232 M CB 0.184 33.041 32.600 0.428 0.000 1.353 232 M HN 0.356 nan 8.290 nan 0.000 0.410 233 S N -0.803 115.009 115.700 0.186 0.000 2.582 233 S HA 0.242 4.713 4.470 0.002 0.000 0.296 233 S C -0.357 174.344 174.600 0.169 0.000 1.118 233 S CA -0.800 57.494 58.200 0.156 0.000 0.947 233 S CB 1.037 64.335 63.200 0.163 0.000 1.131 233 S HN 0.380 nan 8.310 nan 0.000 0.453 234 K N 1.996 122.456 120.400 0.099 0.000 2.525 234 K HA 0.107 4.428 4.320 0.002 0.000 0.192 234 K C 0.047 176.747 176.600 0.166 0.000 1.029 234 K CA 0.373 56.693 56.287 0.056 0.000 1.029 234 K CB 0.092 32.570 32.500 -0.037 0.000 0.814 234 K HN 0.487 nan 8.250 nan 0.000 0.503 235 D N 0.735 121.237 120.400 0.169 0.000 2.369 235 D HA -0.002 4.640 4.640 0.002 0.000 0.211 235 D C -0.084 176.314 176.300 0.164 0.000 1.077 235 D CA 0.296 54.385 54.000 0.148 0.000 0.842 235 D CB 0.463 41.314 40.800 0.086 0.000 0.947 235 D HN -0.009 nan 8.370 nan 0.000 0.509 236 T N 1.788 116.485 114.554 0.238 0.000 2.934 236 T HA 0.033 4.384 4.350 0.002 0.000 0.306 236 T C 0.639 175.398 174.700 0.098 0.000 1.042 236 T CA 0.329 62.532 62.100 0.172 0.000 1.145 236 T CB 1.156 70.148 68.868 0.207 0.000 0.982 236 T HN -0.095 nan 8.240 nan 0.000 0.544 237 K N 2.641 123.055 120.400 0.025 0.000 2.143 237 K HA 0.537 4.858 4.320 0.002 0.000 0.272 237 K C -0.504 176.111 176.600 0.024 0.000 1.001 237 K CA -0.538 55.757 56.287 0.014 0.000 0.915 237 K CB 0.901 33.321 32.500 -0.134 0.000 1.047 237 K HN 0.446 nan 8.250 nan 0.000 0.458 238 L N 4.247 125.484 121.223 0.025 0.000 2.362 238 L HA 0.568 4.909 4.340 0.002 0.000 0.275 238 L C -0.543 176.175 176.870 -0.253 0.000 0.998 238 L CA -0.834 53.897 54.840 -0.181 0.000 0.820 238 L CB 1.453 43.251 42.059 -0.435 0.000 1.270 238 L HN 0.469 nan 8.230 nan 0.000 0.415 239 I N 3.091 123.489 120.570 -0.287 0.000 2.433 239 I HA 0.511 4.682 4.170 0.002 0.000 0.292 239 I C -0.778 175.060 176.117 -0.465 0.000 1.001 239 I CA -0.877 60.183 61.300 -0.400 0.000 1.119 239 I CB 2.426 40.290 38.000 -0.226 0.000 1.289 239 I HN 0.215 nan 8.210 nan 0.000 0.438 240 V N 6.748 126.305 119.914 -0.595 0.000 2.483 240 V HA 0.324 4.445 4.120 0.002 0.000 0.297 240 V C -0.166 175.683 176.094 -0.409 0.000 1.027 240 V CA -0.752 61.202 62.300 -0.577 0.000 0.855 240 V CB 1.994 33.376 31.823 -0.735 0.000 0.995 240 V HN 0.379 nan 8.190 nan 0.000 0.424 241 V N 6.135 125.838 119.914 -0.351 0.000 2.348 241 V HA 0.362 4.483 4.120 0.002 0.000 0.270 241 V C 0.249 176.162 176.094 -0.302 0.000 1.037 241 V CA -0.383 61.773 62.300 -0.240 0.000 0.872 241 V CB 1.334 33.052 31.823 -0.175 0.000 1.002 241 V HN 0.739 nan 8.190 nan 0.000 0.464 242 V N 3.383 123.129 119.914 -0.280 0.000 2.837 242 V HA 0.803 4.924 4.120 0.002 0.000 0.310 242 V C -0.186 175.857 176.094 -0.085 0.000 1.059 242 V CA -0.867 61.197 62.300 -0.394 0.000 1.004 242 V CB 1.687 33.202 31.823 -0.513 0.000 1.045 242 V HN 0.913 nan 8.190 nan 0.000 0.465 243 R N 1.007 121.427 120.500 -0.132 0.000 2.707 243 R HA 0.306 4.647 4.340 0.002 0.000 0.272 243 R C -1.113 174.756 176.300 -0.717 0.000 1.011 243 R CA -0.673 55.344 56.100 -0.138 0.000 0.893 243 R CB 1.804 32.045 30.300 -0.098 0.000 1.233 243 R HN 0.974 nan 8.270 nan 0.000 0.464 244 D N 4.115 123.941 120.400 -0.956 0.000 2.662 244 D HA -0.039 4.602 4.640 0.002 0.000 0.237 244 D C -1.593 174.190 176.300 -0.863 0.000 1.154 244 D CA -1.018 52.168 54.000 -1.357 0.000 0.861 244 D CB 1.277 41.778 40.800 -0.499 0.000 1.146 244 D HN 0.301 nan 8.370 nan 0.000 0.518 245 P HA -0.192 nan 4.420 nan 0.000 0.217 245 P C 1.474 178.386 177.300 -0.648 0.000 1.148 245 P CA 0.669 63.127 63.100 -1.071 0.000 0.834 245 P CB 0.313 30.864 31.700 -1.915 0.000 0.783 246 V N -0.393 119.284 119.914 -0.395 0.000 2.323 246 V HA -0.210 3.911 4.120 0.002 0.000 0.244 246 V C 2.589 178.618 176.094 -0.109 0.000 1.041 246 V CA 2.587 64.836 62.300 -0.085 0.000 1.025 246 V CB -2.044 29.800 31.823 0.034 0.000 0.656 246 V HN 0.276 nan 8.190 nan 0.000 0.451 247 T N -1.330 113.152 114.554 -0.121 0.000 2.915 247 T HA -0.219 4.132 4.350 0.002 0.000 0.269 247 T C 1.985 176.649 174.700 -0.061 0.000 1.071 247 T CA 1.257 63.333 62.100 -0.040 0.000 1.132 247 T CB -0.343 68.541 68.868 0.026 0.000 0.878 247 T HN 0.342 nan 8.240 nan 0.000 0.479 248 R N 1.201 121.617 120.500 -0.139 0.000 2.081 248 R HA 0.044 4.385 4.340 0.002 0.000 0.235 248 R C 2.711 178.938 176.300 -0.121 0.000 1.131 248 R CA 1.441 57.466 56.100 -0.124 0.000 0.960 248 R CB -0.848 29.353 30.300 -0.165 0.000 0.856 248 R HN 0.516 nan 8.270 nan 0.000 0.436 249 A N 1.215 123.959 122.820 -0.127 0.000 1.877 249 A HA -0.141 4.180 4.320 0.002 0.000 0.216 249 A C 2.205 179.775 177.584 -0.023 0.000 1.186 249 A CA 1.413 53.409 52.037 -0.068 0.000 0.620 249 A CB -0.501 18.538 19.000 0.066 0.000 0.822 249 A HN 0.339 nan 8.150 nan 0.000 0.443 250 I N -0.657 119.778 120.570 -0.224 0.000 2.315 250 I HA -0.198 3.973 4.170 0.002 0.000 0.248 250 I C 2.804 178.670 176.117 -0.418 0.000 1.117 250 I CA 1.414 62.423 61.300 -0.485 0.000 1.404 250 I CB -0.236 37.383 38.000 -0.635 0.000 1.071 250 I HN 0.419 nan 8.210 nan 0.000 0.419 251 S N 0.490 115.947 115.700 -0.406 0.000 2.368 251 S HA -0.250 4.221 4.470 0.002 0.000 0.225 251 S C 1.944 176.472 174.600 -0.120 0.000 1.030 251 S CA 1.839 59.849 58.200 -0.316 0.000 0.999 251 S CB -0.287 62.897 63.200 -0.026 0.000 0.844 251 S HN 0.432 nan 8.310 nan 0.000 0.459 252 D N -0.251 120.108 120.400 -0.069 0.000 2.097 252 D HA -0.164 4.478 4.640 0.002 0.000 0.195 252 D C 1.802 178.126 176.300 0.040 0.000 0.989 252 D CA 1.462 55.443 54.000 -0.031 0.000 0.827 252 D CB -0.584 40.170 40.800 -0.075 0.000 0.966 252 D HN 0.608 nan 8.370 nan 0.000 0.456 253 Y N 1.203 121.516 120.300 0.021 0.000 2.128 253 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 253 Y C 2.402 178.356 175.900 0.090 0.000 1.154 253 Y CA 2.587 60.799 58.100 0.187 0.000 1.149 253 Y CB -0.748 37.978 38.460 0.443 0.000 0.976 253 Y HN -0.070 nan 8.280 nan 0.000 0.505 254 T N 0.516 115.078 114.554 0.013 0.000 2.737 254 T HA -0.321 4.030 4.350 0.002 0.000 0.269 254 T C 1.769 176.405 174.700 -0.108 0.000 1.040 254 T CA 1.843 63.899 62.100 -0.073 0.000 1.142 254 T CB -0.360 68.475 68.868 -0.056 0.000 0.861 254 T HN 0.559 nan 8.240 nan 0.000 0.456 255 Q N 0.307 120.061 119.800 -0.077 0.000 2.079 255 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 255 Q C 2.264 178.216 176.000 -0.080 0.000 0.974 255 Q CA 1.597 57.366 55.803 -0.057 0.000 0.840 255 Q CB -0.232 28.486 28.738 -0.034 0.000 0.898 255 Q HN 0.425 nan 8.270 nan 0.000 0.430 256 T N 1.584 116.076 114.554 -0.103 0.000 2.746 256 T HA -0.164 4.187 4.350 0.002 0.000 0.267 256 T C 1.694 176.297 174.700 -0.162 0.000 1.039 256 T CA 1.228 63.268 62.100 -0.100 0.000 1.142 256 T CB -0.304 68.531 68.868 -0.054 0.000 0.866 256 T HN 0.266 nan 8.240 nan 0.000 0.444 257 L N 2.059 123.099 121.223 -0.305 0.000 2.042 257 L HA -0.110 4.232 4.340 0.002 0.000 0.210 257 L C 2.570 179.368 176.870 -0.121 0.000 1.076 257 L CA 2.151 56.828 54.840 -0.273 0.000 0.749 257 L CB -0.866 40.967 42.059 -0.377 0.000 0.893 257 L HN 0.351 nan 8.230 nan 0.000 0.432 258 S N -1.348 114.297 115.700 -0.091 0.000 2.419 258 S HA -0.195 4.276 4.470 0.002 0.000 0.233 258 S C 1.910 176.488 174.600 -0.036 0.000 1.016 258 S CA 1.216 59.389 58.200 -0.044 0.000 0.974 258 S CB -0.524 62.658 63.200 -0.029 0.000 0.786 258 S HN 0.596 nan 8.310 nan 0.000 0.492 259 K N 0.097 120.471 120.400 -0.043 0.000 2.314 259 K HA 0.222 4.544 4.320 0.002 0.000 0.198 259 K C 0.686 177.270 176.600 -0.027 0.000 1.045 259 K CA 0.386 56.656 56.287 -0.029 0.000 0.988 259 K CB 0.170 32.656 32.500 -0.024 0.000 0.783 259 K HN 0.149 nan 8.250 nan 0.000 0.484 260 R N 0.526 121.002 120.500 -0.039 0.000 2.850 260 R HA 0.172 4.513 4.340 0.002 0.000 0.266 260 R C -2.680 173.598 176.300 -0.037 0.000 1.782 260 R CA -1.665 54.417 56.100 -0.030 0.000 1.310 260 R CB 0.753 31.038 30.300 -0.025 0.000 1.337 260 R HN -0.181 nan 8.270 nan 0.000 0.546 261 P HA -0.081 nan 4.420 nan 0.000 0.223 261 P C -0.078 177.224 177.300 0.002 0.000 1.144 261 P CA 0.962 64.055 63.100 -0.013 0.000 0.783 261 P CB 0.338 32.037 31.700 -0.001 0.000 0.771 262 D N -0.527 119.873 120.400 0.001 0.000 2.340 262 D HA 0.039 4.680 4.640 0.002 0.000 0.220 262 D C 1.169 177.479 176.300 0.016 0.000 1.039 262 D CA 0.085 54.091 54.000 0.010 0.000 0.866 262 D CB -0.146 40.657 40.800 0.005 0.000 0.913 262 D HN 0.310 nan 8.370 nan 0.000 0.523 263 I N -0.893 119.685 120.570 0.013 0.000 3.060 263 I HA 0.210 4.381 4.170 0.002 0.000 0.285 263 I C -2.112 174.053 176.117 0.080 0.000 1.190 263 I CA -1.498 59.820 61.300 0.031 0.000 1.363 263 I CB -0.429 37.582 38.000 0.019 0.000 1.396 263 I HN -0.354 nan 8.210 nan 0.000 0.607 264 P HA 0.118 nan 4.420 nan 0.000 0.274 264 P C -0.470 176.930 177.300 0.167 0.000 1.260 264 P CA -0.344 62.795 63.100 0.064 0.000 0.793 264 P CB 0.279 31.965 31.700 -0.023 0.000 1.048 265 T N -2.244 112.367 114.554 0.096 0.000 2.856 265 T HA 0.044 4.396 4.350 0.002 0.000 0.306 265 T C 0.874 175.506 174.700 -0.113 0.000 1.062 265 T CA -0.234 61.918 62.100 0.087 0.000 1.083 265 T CB -0.070 68.828 68.868 0.050 0.000 0.984 265 T HN 0.260 nan 8.240 nan 0.000 0.542 266 F N 1.452 121.049 119.950 -0.589 0.000 2.161 266 F HA -0.031 4.497 4.527 0.002 0.000 0.300 266 F C 2.201 177.834 175.800 -0.279 0.000 1.089 266 F CA 1.675 59.218 58.000 -0.762 0.000 1.282 266 F CB -0.394 38.095 39.000 -0.852 0.000 1.010 266 F HN 0.731 nan 8.300 nan 0.000 0.485 267 E N -0.033 120.139 120.200 -0.047 0.000 2.110 267 E HA -0.168 4.183 4.350 0.002 0.000 0.193 267 E C 2.336 178.907 176.600 -0.049 0.000 0.988 267 E CA 1.623 58.033 56.400 0.018 0.000 0.804 267 E CB -0.416 29.366 29.700 0.137 0.000 0.745 267 E HN 0.317 nan 8.360 nan 0.000 0.458 268 S N 0.481 116.118 115.700 -0.105 0.000 2.368 268 S HA -0.086 4.385 4.470 0.002 0.000 0.225 268 S C 1.901 176.344 174.600 -0.261 0.000 1.030 268 S CA 0.862 58.993 58.200 -0.115 0.000 0.999 268 S CB -0.185 62.955 63.200 -0.101 0.000 0.844 268 S HN 0.180 nan 8.310 nan 0.000 0.459 269 L N 0.995 121.916 121.223 -0.503 0.000 2.240 269 L HA -0.032 4.310 4.340 0.002 0.000 0.211 269 L C 2.501 178.833 176.870 -0.896 0.000 1.106 269 L CA 0.863 55.173 54.840 -0.883 0.000 0.793 269 L CB -1.040 40.133 42.059 -1.477 0.000 0.927 269 L HN 0.276 nan 8.230 nan 0.000 0.446 270 T N -0.235 113.884 114.554 -0.725 0.000 2.788 270 T HA -0.080 4.271 4.350 0.002 0.000 0.268 270 T C 0.424 174.721 174.700 -0.670 0.000 1.044 270 T CA 1.082 62.796 62.100 -0.644 0.000 1.139 270 T CB -0.197 68.155 68.868 -0.860 0.000 0.867 270 T HN -0.057 nan 8.240 nan 0.000 0.454 271 F N 0.470 120.284 119.950 -0.226 0.000 2.399 271 F HA 0.566 5.094 4.527 0.002 0.000 0.334 271 F C 1.206 176.910 175.800 -0.161 0.000 1.097 271 F CA -0.967 56.933 58.000 -0.167 0.000 1.076 271 F CB 1.051 39.974 39.000 -0.129 0.000 1.162 271 F HN -0.165 nan 8.300 nan 0.000 0.495 272 K N 1.611 122.044 120.400 0.055 0.000 2.128 272 K HA 0.111 4.433 4.320 0.002 0.000 0.202 272 K C 0.610 177.222 176.600 0.020 0.000 1.050 272 K CA 1.125 57.410 56.287 -0.003 0.000 0.966 272 K CB -0.210 32.279 32.500 -0.017 0.000 0.759 272 K HN 0.648 nan 8.250 nan 0.000 0.454 278 L N 2.910 124.224 121.223 0.152 0.000 2.385 278 L HA 0.549 4.890 4.340 0.002 0.000 0.281 278 L C 0.404 177.353 176.870 0.132 0.000 1.106 278 L CA -0.617 54.293 54.840 0.118 0.000 0.856 278 L CB 0.137 42.230 42.059 0.056 0.000 1.186 278 L HN 0.117 nan 8.230 nan 0.000 0.453 279 I N 4.164 124.721 120.570 -0.023 0.000 2.588 279 I HA 0.024 4.195 4.170 0.002 0.000 0.283 279 I C 0.408 176.377 176.117 -0.247 0.000 1.119 279 I CA -0.087 61.042 61.300 -0.284 0.000 1.419 279 I CB 0.522 38.164 38.000 -0.596 0.000 1.394 279 I HN 0.575 nan 8.210 nan 0.000 0.562 280 D N 4.757 125.018 120.400 -0.232 0.000 2.508 280 D HA -0.014 4.627 4.640 0.002 0.000 0.224 280 D C 1.449 177.679 176.300 -0.118 0.000 1.171 280 D CA -0.135 53.786 54.000 -0.131 0.000 1.006 280 D CB 0.465 41.199 40.800 -0.110 0.000 1.073 280 D HN 0.653 nan 8.370 nan 0.000 0.513 281 T N -0.825 113.632 114.554 -0.162 0.000 3.025 281 T HA -0.181 4.171 4.350 0.002 0.000 0.270 281 T C 1.722 176.407 174.700 -0.025 0.000 1.126 281 T CA 1.177 63.188 62.100 -0.148 0.000 1.105 281 T CB -0.237 68.577 68.868 -0.089 0.000 0.884 281 T HN 0.215 nan 8.240 nan 0.000 0.522 282 S N -1.101 114.607 115.700 0.013 0.000 2.489 282 S HA 0.041 4.512 4.470 0.002 0.000 0.228 282 S C 0.441 175.119 174.600 0.129 0.000 0.995 282 S CA -0.706 57.525 58.200 0.052 0.000 0.934 282 S CB -0.801 62.420 63.200 0.036 0.000 0.771 282 S HN 0.679 nan 8.310 nan 0.000 0.522 283 W N 4.582 125.828 121.300 -0.090 0.000 2.381 283 W HA 0.414 5.075 4.660 0.002 0.000 0.321 283 W C 1.402 177.898 176.519 -0.038 0.000 1.407 283 W CA -0.704 56.596 57.345 -0.076 0.000 1.274 283 W CB 0.285 29.668 29.460 -0.130 0.000 1.310 283 W HN 0.324 nan 8.180 nan 0.000 0.551 284 S N 4.397 120.112 115.700 0.025 0.000 2.380 284 S HA -0.332 4.139 4.470 0.002 0.000 0.229 284 S C 1.998 176.376 174.600 -0.370 0.000 1.043 284 S CA 1.716 59.837 58.200 -0.131 0.000 1.038 284 S CB -0.957 62.217 63.200 -0.043 0.000 0.872 284 S HN 0.749 nan 8.310 nan 0.000 0.456 285 A N 1.588 123.854 122.820 -0.922 0.000 1.986 285 A HA -0.003 4.318 4.320 0.002 0.000 0.220 285 A C 2.246 179.502 177.584 -0.547 0.000 1.171 285 A CA 1.710 53.197 52.037 -0.916 0.000 0.640 285 A CB -0.748 17.195 19.000 -1.762 0.000 0.811 285 A HN 0.654 nan 8.150 nan 0.000 0.451 286 I N -1.943 118.339 120.570 -0.479 0.000 2.429 286 I HA -0.139 4.032 4.170 0.002 0.000 0.247 286 I C 2.645 178.781 176.117 0.031 0.000 1.099 286 I CA 1.236 62.462 61.300 -0.123 0.000 1.422 286 I CB -0.282 37.610 38.000 -0.179 0.000 1.112 286 I HN 0.332 nan 8.210 nan 0.000 0.430 287 Q N 1.647 121.437 119.800 -0.017 0.000 2.096 287 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 287 Q C 2.028 178.141 176.000 0.188 0.000 0.982 287 Q CA 1.895 57.737 55.803 0.066 0.000 0.850 287 Q CB -0.357 28.416 28.738 0.058 0.000 0.901 287 Q HN 0.487 nan 8.270 nan 0.000 0.422 288 I N -0.456 120.181 120.570 0.111 0.000 2.335 288 I HA -0.226 3.945 4.170 0.002 0.000 0.251 288 I C 1.964 178.199 176.117 0.196 0.000 1.129 288 I CA 1.206 62.597 61.300 0.150 0.000 1.402 288 I CB -0.531 37.486 38.000 0.028 0.000 1.069 288 I HN 0.372 nan 8.210 nan 0.000 0.424 289 G N 0.923 109.709 108.800 -0.023 0.000 2.679 289 G HA2 -0.006 3.955 3.960 0.002 0.000 0.212 289 G HA3 -0.006 3.955 3.960 0.002 0.000 0.212 289 G C 0.976 175.464 174.900 -0.687 0.000 1.137 289 G CA -0.127 44.659 45.100 -0.523 0.000 0.787 289 G HN 0.350 nan 8.290 nan 0.000 0.534 290 I N 1.617 122.097 120.570 -0.151 0.000 2.204 290 I HA 0.127 4.298 4.170 0.002 0.000 0.291 290 I C 0.936 176.971 176.117 -0.137 0.000 1.153 290 I CA -0.418 60.729 61.300 -0.254 0.000 1.546 290 I CB -0.283 37.468 38.000 -0.415 0.000 1.490 290 I HN 0.196 nan 8.210 nan 0.000 0.697 291 Y N 2.640 122.906 120.300 -0.056 0.000 2.102 291 Y HA -0.360 4.191 4.550 0.002 0.000 0.280 291 Y C 2.654 178.635 175.900 0.135 0.000 1.178 291 Y CA 0.798 58.897 58.100 -0.002 0.000 1.146 291 Y CB -0.237 37.767 38.460 -0.759 0.000 0.968 291 Y HN 0.611 nan 8.280 nan 0.000 0.504 292 A N 0.397 123.383 122.820 0.275 0.000 1.940 292 A HA -0.284 4.037 4.320 0.002 0.000 0.219 292 A C 2.186 179.897 177.584 0.211 0.000 1.176 292 A CA 2.093 54.343 52.037 0.355 0.000 0.631 292 A CB -0.705 18.490 19.000 0.325 0.000 0.814 292 A HN 0.479 nan 8.150 nan 0.000 0.446 293 K N -1.251 119.157 120.400 0.013 0.000 2.026 293 K HA -0.215 4.106 4.320 0.002 0.000 0.208 293 K C 2.010 178.639 176.600 0.050 0.000 1.048 293 K CA 1.611 57.856 56.287 -0.070 0.000 0.929 293 K CB -0.328 31.977 32.500 -0.326 0.000 0.713 293 K HN 0.650 nan 8.250 nan 0.000 0.439 294 H N 0.397 119.548 119.070 0.136 0.000 2.389 294 H HA -0.126 4.431 4.556 0.002 0.000 0.299 294 H C 2.122 177.596 175.328 0.244 0.000 1.081 294 H CA 1.271 57.314 56.048 -0.007 0.000 1.345 294 H CB -0.314 29.114 29.762 -0.556 0.000 1.393 294 H HN 0.183 nan 8.280 nan 0.000 0.520 295 L N 1.840 123.345 121.223 0.470 0.000 2.079 295 L HA -0.146 4.195 4.340 0.002 0.000 0.210 295 L C 2.025 179.189 176.870 0.490 0.000 1.081 295 L CA 1.555 56.758 54.840 0.605 0.000 0.752 295 L CB -0.534 41.888 42.059 0.604 0.000 0.896 295 L HN 0.155 nan 8.230 nan 0.000 0.433 296 E N -1.379 119.024 120.200 0.338 0.000 2.118 296 E HA -0.264 4.087 4.350 0.002 0.000 0.195 296 E C 1.992 178.679 176.600 0.146 0.000 0.992 296 E CA 1.502 58.016 56.400 0.190 0.000 0.804 296 E CB -0.230 29.506 29.700 0.060 0.000 0.741 296 E HN 0.674 nan 8.360 nan 0.000 0.458 297 H N -0.883 118.280 119.070 0.154 0.000 2.357 297 H HA -0.119 4.438 4.556 0.002 0.000 0.301 297 H C 1.535 176.922 175.328 0.099 0.000 1.082 297 H CA 1.550 57.632 56.048 0.057 0.000 1.342 297 H CB -0.275 29.439 29.762 -0.079 0.000 1.389 297 H HN 0.242 nan 8.280 nan 0.000 0.511 298 W N 0.625 122.131 121.300 0.342 0.000 2.388 298 W HA -0.039 4.622 4.660 0.002 0.000 0.294 298 W C 1.683 178.449 176.519 0.412 0.000 1.212 298 W CA 0.655 58.232 57.345 0.387 0.000 1.271 298 W CB -0.419 29.242 29.460 0.335 0.000 1.126 298 W HN 0.104 nan 8.180 nan 0.000 0.535 299 L N 0.329 121.852 121.223 0.499 0.000 2.633 299 L HA -0.077 4.265 4.340 0.002 0.000 0.235 299 L C 1.896 178.879 176.870 0.189 0.000 1.163 299 L CA 0.872 55.920 54.840 0.346 0.000 0.859 299 L CB -0.577 41.643 42.059 0.269 0.000 0.973 299 L HN 0.006 nan 8.230 nan 0.000 0.451 300 R N -1.493 119.080 120.500 0.120 0.000 2.310 300 R HA 0.052 4.394 4.340 0.002 0.000 0.202 300 R C 1.109 177.164 176.300 -0.409 0.000 0.933 300 R CA 0.359 56.375 56.100 -0.139 0.000 1.054 300 R CB 0.219 30.393 30.300 -0.209 0.000 0.985 300 R HN 0.438 nan 8.270 nan 0.000 0.489 301 H N -2.276 116.811 119.070 0.029 0.000 3.622 301 H HA 0.199 4.756 4.556 0.002 0.000 0.259 301 H C -0.571 174.488 175.328 -0.447 0.000 1.145 301 H CA 0.208 56.135 56.048 -0.203 0.000 1.178 301 H CB 0.946 30.558 29.762 -0.249 0.000 1.542 301 H HN -0.067 nan 8.280 nan 0.000 0.586 302 F N 0.965 121.057 119.950 0.237 0.000 2.601 302 F HA 0.428 4.957 4.527 0.002 0.000 0.309 302 F C -2.436 173.475 175.800 0.185 0.000 1.089 302 F CA -2.272 55.858 58.000 0.217 0.000 0.940 302 F CB 1.938 41.110 39.000 0.286 0.000 1.273 302 F HN -0.214 nan 8.300 nan 0.000 0.450 303 P HA 0.239 nan 4.420 nan 0.000 0.278 303 P C 0.708 178.172 177.300 0.273 0.000 1.238 303 P CA -0.304 62.940 63.100 0.240 0.000 0.794 303 P CB 1.038 32.847 31.700 0.181 0.000 0.955 304 I N 3.080 123.791 120.570 0.234 0.000 2.454 304 I HA -0.218 3.953 4.170 0.002 0.000 0.254 304 I C 1.996 178.246 176.117 0.221 0.000 1.156 304 I CA 1.400 62.847 61.300 0.245 0.000 1.433 304 I CB -0.407 37.720 38.000 0.211 0.000 1.082 304 I HN 0.299 nan 8.210 nan 0.000 0.432 305 R N 0.084 120.702 120.500 0.197 0.000 2.237 305 R HA -0.097 4.244 4.340 0.002 0.000 0.219 305 R C 1.473 177.934 176.300 0.269 0.000 1.080 305 R CA 1.164 57.384 56.100 0.200 0.000 0.995 305 R CB -0.745 29.644 30.300 0.149 0.000 0.875 305 R HN 0.480 nan 8.270 nan 0.000 0.462 306 Q N 0.562 120.516 119.800 0.258 0.000 2.247 306 Q HA 0.278 4.619 4.340 0.002 0.000 0.205 306 Q C -0.252 175.935 176.000 0.313 0.000 0.896 306 Q CA 0.104 56.071 55.803 0.274 0.000 0.950 306 Q CB 0.499 29.384 28.738 0.244 0.000 1.054 306 Q HN 0.357 nan 8.270 nan 0.000 0.482 307 M N 1.152 120.867 119.600 0.193 0.000 2.464 307 M HA 0.455 4.936 4.480 0.002 0.000 0.308 307 M C -1.380 174.554 176.300 -0.611 0.000 1.127 307 M CA -1.036 54.141 55.300 -0.205 0.000 0.913 307 M CB 2.453 34.927 32.600 -0.211 0.000 1.689 307 M HN -0.051 nan 8.290 nan 0.000 0.445 308 L N 2.572 123.121 121.223 -1.122 0.000 2.409 308 L HA 0.658 4.999 4.340 0.002 0.000 0.272 308 L C -2.015 174.255 176.870 -1.000 0.000 0.980 308 L CA -0.016 54.139 54.840 -1.142 0.000 0.826 308 L CB 1.466 42.510 42.059 -1.693 0.000 1.268 308 L HN 0.516 nan 8.230 nan 0.000 0.407 309 F N 5.192 124.998 119.950 -0.240 0.000 2.332 309 F HA 0.499 5.028 4.527 0.002 0.000 0.368 309 F C 0.102 175.898 175.800 -0.006 0.000 1.110 309 F CA -0.737 57.208 58.000 -0.092 0.000 1.087 309 F CB 1.469 40.534 39.000 0.107 0.000 1.235 309 F HN 0.115 nan 8.300 nan 0.000 0.470 310 V N 2.375 122.287 119.914 -0.003 0.000 2.546 310 V HA 0.183 4.304 4.120 0.002 0.000 0.284 310 V C 0.397 176.592 176.094 0.170 0.000 1.050 310 V CA -0.584 61.740 62.300 0.040 0.000 0.981 310 V CB 1.608 33.399 31.823 -0.055 0.000 0.990 310 V HN 0.753 nan 8.190 nan 0.000 0.474 311 S N 3.765 119.636 115.700 0.284 0.000 2.455 311 S HA 0.274 4.745 4.470 0.002 0.000 0.278 311 S C 1.398 176.133 174.600 0.226 0.000 1.216 311 S CA -0.027 58.407 58.200 0.389 0.000 1.055 311 S CB 0.782 64.225 63.200 0.405 0.000 0.939 311 S HN 0.988 nan 8.310 nan 0.000 0.494 312 G N 4.126 113.050 108.800 0.207 0.000 2.408 312 G HA2 -0.126 3.835 3.960 0.002 0.000 0.217 312 G HA3 -0.126 3.835 3.960 0.002 0.000 0.217 312 G C 1.133 176.139 174.900 0.176 0.000 1.150 312 G CA 0.621 45.806 45.100 0.141 0.000 0.776 312 G HN 0.713 nan 8.290 nan 0.000 0.542 313 E N -0.200 120.145 120.200 0.241 0.000 2.072 313 E HA 0.014 4.365 4.350 0.002 0.000 0.191 313 E C 2.413 179.101 176.600 0.147 0.000 0.985 313 E CA 0.627 57.148 56.400 0.202 0.000 0.801 313 E CB -0.164 29.689 29.700 0.256 0.000 0.750 313 E HN 0.402 nan 8.360 nan 0.000 0.452 314 R N 0.088 120.678 120.500 0.151 0.000 2.189 314 R HA -0.027 4.314 4.340 0.002 0.000 0.218 314 R C 1.920 178.261 176.300 0.069 0.000 1.074 314 R CA 0.351 56.505 56.100 0.090 0.000 0.991 314 R CB -0.121 30.230 30.300 0.084 0.000 0.883 314 R HN 0.148 nan 8.270 nan 0.000 0.457 315 L N 0.653 121.938 121.223 0.103 0.000 2.191 315 L HA -0.076 4.265 4.340 0.002 0.000 0.212 315 L C 1.621 178.569 176.870 0.129 0.000 1.103 315 L CA 1.620 56.528 54.840 0.113 0.000 0.769 315 L CB -0.012 42.126 42.059 0.131 0.000 0.908 315 L HN 0.231 nan 8.230 nan 0.000 0.438 316 I N -1.687 118.963 120.570 0.134 0.000 2.429 316 I HA -0.141 4.030 4.170 0.002 0.000 0.247 316 I C 2.391 178.547 176.117 0.065 0.000 1.099 316 I CA 1.036 62.428 61.300 0.153 0.000 1.422 316 I CB -0.322 37.772 38.000 0.158 0.000 1.112 316 I HN 0.327 nan 8.210 nan 0.000 0.430 317 S N -0.758 114.955 115.700 0.022 0.000 2.436 317 S HA -0.100 4.372 4.470 0.002 0.000 0.228 317 S C 0.848 175.408 174.600 -0.066 0.000 1.014 317 S CA 0.828 59.008 58.200 -0.034 0.000 0.950 317 S CB 0.028 63.211 63.200 -0.028 0.000 0.784 317 S HN 0.399 nan 8.310 nan 0.000 0.504 318 D N 0.916 121.277 120.400 -0.064 0.000 2.978 318 D HA 0.399 5.040 4.640 0.002 0.000 0.268 318 D C -2.441 173.768 176.300 -0.152 0.000 1.252 318 D CA -2.004 51.934 54.000 -0.102 0.000 0.771 318 D CB 1.175 41.939 40.800 -0.060 0.000 1.361 318 D HN -0.050 nan 8.370 nan 0.000 0.558 319 P HA -0.187 nan 4.420 nan 0.000 0.215 319 P C 1.311 178.384 177.300 -0.379 0.000 1.163 319 P CA 2.043 64.830 63.100 -0.522 0.000 0.894 319 P CB 0.282 31.086 31.700 -1.493 0.000 0.791 320 A N -0.555 122.057 122.820 -0.347 0.000 1.933 320 A HA -0.090 4.231 4.320 0.002 0.000 0.218 320 A C 2.484 180.081 177.584 0.022 0.000 1.175 320 A CA 2.086 54.130 52.037 0.012 0.000 0.628 320 A CB -1.861 17.212 19.000 0.122 0.000 0.814 320 A HN 0.293 nan 8.150 nan 0.000 0.444 321 G N -0.463 108.323 108.800 -0.023 0.000 2.433 321 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 321 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 321 G C 1.415 176.320 174.900 0.009 0.000 1.186 321 G CA 0.992 46.090 45.100 -0.003 0.000 0.779 321 G HN 0.447 nan 8.290 nan 0.000 0.543 322 E N 0.314 120.517 120.200 0.006 0.000 2.110 322 E HA -0.022 4.329 4.350 0.002 0.000 0.193 322 E C 2.632 179.261 176.600 0.048 0.000 0.988 322 E CA 0.230 56.644 56.400 0.023 0.000 0.804 322 E CB -0.350 29.374 29.700 0.041 0.000 0.745 322 E HN 0.239 nan 8.360 nan 0.000 0.458 323 L N 0.327 121.599 121.223 0.082 0.000 2.191 323 L HA -0.087 4.255 4.340 0.002 0.000 0.212 323 L C 2.260 179.189 176.870 0.099 0.000 1.103 323 L CA 1.612 56.527 54.840 0.126 0.000 0.769 323 L CB -1.493 40.689 42.059 0.205 0.000 0.908 323 L HN 0.157 nan 8.230 nan 0.000 0.438 324 G N -0.410 108.438 108.800 0.080 0.000 2.421 324 G HA2 -0.254 3.707 3.960 0.002 0.000 0.216 324 G HA3 -0.254 3.707 3.960 0.002 0.000 0.216 324 G C 1.797 176.731 174.900 0.058 0.000 1.171 324 G CA 0.319 45.461 45.100 0.071 0.000 0.775 324 G HN 0.309 nan 8.290 nan 0.000 0.543 325 R N -0.208 120.314 120.500 0.037 0.000 2.081 325 R HA -0.036 4.305 4.340 0.002 0.000 0.235 325 R C 2.644 178.976 176.300 0.054 0.000 1.131 325 R CA 1.209 57.323 56.100 0.023 0.000 0.960 325 R CB -0.591 29.692 30.300 -0.028 0.000 0.856 325 R HN 0.303 nan 8.270 nan 0.000 0.436 326 V N 1.360 121.305 119.914 0.051 0.000 2.295 326 V HA -0.265 3.856 4.120 0.002 0.000 0.246 326 V C 2.276 178.439 176.094 0.115 0.000 1.049 326 V CA 1.787 64.137 62.300 0.083 0.000 1.024 326 V CB -0.522 31.336 31.823 0.058 0.000 0.648 326 V HN 0.363 nan 8.190 nan 0.000 0.447 327 Q N -0.374 119.472 119.800 0.076 0.000 2.084 327 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 327 Q C 2.083 178.109 176.000 0.044 0.000 0.978 327 Q CA 1.829 57.654 55.803 0.037 0.000 0.844 327 Q CB -0.289 28.488 28.738 0.065 0.000 0.898 327 Q HN 0.610 nan 8.270 nan 0.000 0.426 328 D N 0.246 120.690 120.400 0.074 0.000 2.104 328 D HA -0.166 4.475 4.640 0.002 0.000 0.194 328 D C 1.511 177.863 176.300 0.087 0.000 0.994 328 D CA 0.890 54.932 54.000 0.070 0.000 0.830 328 D CB -0.324 40.520 40.800 0.074 0.000 0.959 328 D HN 0.150 nan 8.370 nan 0.000 0.452 329 F N 1.063 120.995 119.950 -0.030 0.000 2.171 329 F HA -0.067 4.461 4.527 0.002 0.000 0.300 329 F C 1.889 177.662 175.800 -0.044 0.000 1.090 329 F CA 1.043 59.020 58.000 -0.039 0.000 1.293 329 F CB -0.134 38.833 39.000 -0.056 0.000 1.013 329 F HN -0.103 nan 8.300 nan 0.000 0.486 330 L N -0.224 120.949 121.223 -0.084 0.000 2.599 330 L HA 0.207 4.548 4.340 0.002 0.000 0.230 330 L C 1.755 178.525 176.870 -0.166 0.000 1.141 330 L CA 0.612 55.337 54.840 -0.191 0.000 0.877 330 L CB -1.010 40.997 42.059 -0.086 0.000 1.009 330 L HN 0.418 nan 8.230 nan 0.000 0.447 331 G N 0.689 109.417 108.800 -0.120 0.000 2.153 331 G HA2 -0.287 3.675 3.960 0.002 0.000 0.252 331 G HA3 -0.287 3.675 3.960 0.002 0.000 0.252 331 G C 0.188 175.052 174.900 -0.061 0.000 0.994 331 G CA 0.018 45.069 45.100 -0.083 0.000 0.698 331 G HN 0.258 nan 8.290 nan 0.000 0.521 332 L N -0.173 121.002 121.223 -0.080 0.000 2.399 332 L HA 0.452 4.793 4.340 0.002 0.000 0.266 332 L C 1.074 177.964 176.870 0.033 0.000 1.114 332 L CA -0.859 53.926 54.840 -0.093 0.000 0.804 332 L CB 1.090 42.934 42.059 -0.358 0.000 1.146 332 L HN 0.147 nan 8.230 nan 0.000 0.451 333 K N 2.013 122.497 120.400 0.140 0.000 2.382 333 K HA 0.123 4.445 4.320 0.002 0.000 0.275 333 K C -0.192 176.535 176.600 0.212 0.000 1.009 333 K CA -0.338 56.039 56.287 0.150 0.000 0.970 333 K CB 0.538 33.114 32.500 0.128 0.000 0.934 333 K HN 0.465 nan 8.250 nan 0.000 0.479 334 R N 4.857 125.433 120.500 0.127 0.000 2.357 334 R HA 0.079 4.420 4.340 0.002 0.000 0.330 334 R C 0.488 176.849 176.300 0.101 0.000 1.102 334 R CA 0.144 56.317 56.100 0.122 0.000 0.974 334 R CB 0.078 30.430 30.300 0.086 0.000 1.002 334 R HN 0.660 nan 8.270 nan 0.000 0.463 335 I N 2.273 122.899 120.570 0.095 0.000 3.443 335 I HA 0.041 4.212 4.170 0.002 0.000 0.277 335 I C 0.741 176.879 176.117 0.035 0.000 1.169 335 I CA -0.091 61.209 61.300 0.001 0.000 1.419 335 I CB 0.320 38.179 38.000 -0.235 0.000 1.331 335 I HN 0.417 nan 8.210 nan 0.000 0.458 336 I N 1.908 122.457 120.570 -0.036 0.000 2.662 336 I HA -0.039 4.132 4.170 0.002 0.000 0.285 336 I C 0.407 176.619 176.117 0.158 0.000 1.161 336 I CA 0.939 62.147 61.300 -0.153 0.000 1.415 336 I CB 0.220 38.176 38.000 -0.075 0.000 1.385 336 I HN 0.158 nan 8.210 nan 0.000 0.552 337 T N 3.077 117.876 114.554 0.408 0.000 2.716 337 T HA 0.123 4.474 4.350 0.002 0.000 0.286 337 T C 0.915 175.835 174.700 0.367 0.000 1.052 337 T CA -0.453 61.840 62.100 0.321 0.000 1.024 337 T CB 1.242 70.231 68.868 0.202 0.000 1.349 337 T HN 0.756 nan 8.240 nan 0.000 0.525 338 D N 0.931 121.480 120.400 0.248 0.000 2.149 338 D HA -0.153 4.488 4.640 0.002 0.000 0.194 338 D C 1.301 177.731 176.300 0.216 0.000 1.001 338 D CA 1.304 55.453 54.000 0.248 0.000 0.849 338 D CB -0.060 40.811 40.800 0.120 0.000 0.939 338 D HN 0.326 nan 8.370 nan 0.000 0.449 339 K N 0.055 120.496 120.400 0.068 0.000 2.360 339 K HA -0.113 4.209 4.320 0.002 0.000 0.201 339 K C 1.719 178.213 176.600 -0.175 0.000 1.046 339 K CA 0.591 56.845 56.287 -0.055 0.000 0.945 339 K CB -0.623 31.792 32.500 -0.141 0.000 0.750 339 K HN 0.512 nan 8.250 nan 0.000 0.464 340 H N -1.297 117.681 119.070 -0.154 0.000 2.555 340 H HA 0.090 4.647 4.556 0.002 0.000 0.269 340 H C -0.184 174.711 175.328 -0.720 0.000 0.988 340 H CA 0.231 56.004 56.048 -0.459 0.000 1.178 340 H CB 0.006 29.368 29.762 -0.666 0.000 1.373 340 H HN -0.036 nan 8.280 nan 0.000 0.588 341 F N -0.910 119.068 119.950 0.047 0.000 2.538 341 F HA 0.343 4.871 4.527 0.002 0.000 0.325 341 F C -0.739 175.142 175.800 0.135 0.000 1.066 341 F CA -1.274 56.743 58.000 0.028 0.000 0.946 341 F CB 1.402 40.368 39.000 -0.057 0.000 1.199 341 F HN -0.161 nan 8.300 nan 0.000 0.473 342 Y N 2.236 122.661 120.300 0.208 0.000 2.361 342 Y HA 0.423 4.974 4.550 0.002 0.000 0.328 342 Y C -1.435 174.581 175.900 0.194 0.000 1.044 342 Y CA -1.583 56.612 58.100 0.160 0.000 1.085 342 Y CB 1.046 39.556 38.460 0.083 0.000 1.194 342 Y HN 0.522 nan 8.280 nan 0.000 0.438 343 F N 6.969 126.747 119.950 -0.287 0.000 2.495 343 F HA 0.272 4.800 4.527 0.002 0.000 0.365 343 F C 0.015 175.735 175.800 -0.133 0.000 1.090 343 F CA 0.020 57.926 58.000 -0.156 0.000 1.235 343 F CB 0.493 39.384 39.000 -0.182 0.000 1.119 343 F HN 0.588 nan 8.300 nan 0.000 0.562 344 N N 5.310 123.598 118.700 -0.687 0.000 2.500 344 N HA 0.136 4.877 4.740 0.002 0.000 0.236 344 N C 0.810 175.943 175.510 -0.628 0.000 1.022 344 N CA 0.480 53.298 53.050 -0.387 0.000 0.935 344 N CB 1.338 39.725 38.487 -0.167 0.000 1.147 344 N HN 0.846 nan 8.380 nan 0.000 0.512 345 K N 2.011 122.258 120.400 -0.254 0.000 2.103 345 K HA -0.115 4.206 4.320 0.002 0.000 0.207 345 K C 1.807 178.384 176.600 -0.038 0.000 1.048 345 K CA 2.140 58.410 56.287 -0.028 0.000 0.930 345 K CB -1.201 31.370 32.500 0.117 0.000 0.716 345 K HN 0.635 nan 8.250 nan 0.000 0.444 346 T N 0.061 114.596 114.554 -0.032 0.000 2.708 346 T HA -0.098 4.253 4.350 0.002 0.000 0.266 346 T C 2.073 176.769 174.700 -0.007 0.000 1.037 346 T CA 1.594 63.692 62.100 -0.004 0.000 1.146 346 T CB -0.094 68.780 68.868 0.011 0.000 0.865 346 T HN 0.604 nan 8.240 nan 0.000 0.435 347 K N 0.126 120.507 120.400 -0.032 0.000 2.243 347 K HA 0.092 4.413 4.320 0.002 0.000 0.201 347 K C 1.514 178.174 176.600 0.100 0.000 1.051 347 K CA 0.842 57.155 56.287 0.043 0.000 0.970 347 K CB -0.043 32.486 32.500 0.048 0.000 0.755 347 K HN 0.418 nan 8.250 nan 0.000 0.465 348 G N 0.051 108.777 108.800 -0.123 0.000 2.157 348 G HA2 -0.228 3.734 3.960 0.002 0.000 0.248 348 G HA3 -0.228 3.734 3.960 0.002 0.000 0.248 348 G C -0.134 174.504 174.900 -0.436 0.000 0.979 348 G CA 0.269 45.245 45.100 -0.207 0.000 0.650 348 G HN 0.227 nan 8.290 nan 0.000 0.529 349 F N 0.798 120.540 119.950 -0.347 0.000 2.620 349 F HA 0.677 5.206 4.527 0.002 0.000 0.320 349 F C -2.042 173.621 175.800 -0.228 0.000 1.069 349 F CA -2.382 55.542 58.000 -0.127 0.000 0.953 349 F CB 2.132 41.123 39.000 -0.015 0.000 1.322 349 F HN -0.163 nan 8.300 nan 0.000 0.479 350 P HA 0.298 nan 4.420 nan 0.000 0.276 350 P C -1.014 176.464 177.300 0.296 0.000 1.244 350 P CA -0.190 63.074 63.100 0.273 0.000 0.801 350 P CB 1.206 33.076 31.700 0.284 0.000 1.006 351 c N 0.834 119.602 118.600 0.280 0.000 2.913 351 c HA 0.513 5.084 4.570 0.002 0.000 0.322 351 c C 0.418 174.667 174.090 0.265 0.000 1.292 351 c CA -0.739 55.748 56.329 0.262 0.000 1.649 351 c CB 1.276 43.885 42.510 0.165 0.000 2.139 351 c HN 0.474 nan 8.230 nan 0.000 0.475 352 L N 1.753 123.101 121.223 0.209 0.000 2.349 352 L HA 0.239 4.580 4.340 0.002 0.000 0.275 352 L C 1.508 178.407 176.870 0.049 0.000 1.115 352 L CA 0.001 54.866 54.840 0.042 0.000 0.820 352 L CB 0.630 42.758 42.059 0.115 0.000 1.135 352 L HN 0.810 nan 8.230 nan 0.000 0.445 353 K N 2.163 122.549 120.400 -0.022 0.000 2.155 353 K HA -0.025 4.296 4.320 0.002 0.000 0.203 353 K C 0.356 176.939 176.600 -0.028 0.000 1.052 353 K CA 1.184 57.463 56.287 -0.014 0.000 0.948 353 K CB 0.308 32.791 32.500 -0.028 0.000 0.728 353 K HN 0.434 nan 8.250 nan 0.000 0.448 354 K N 0.091 120.481 120.400 -0.017 0.000 2.656 354 K HA 0.297 4.618 4.320 0.002 0.000 0.253 354 K C -1.595 175.019 176.600 0.023 0.000 1.002 354 K CA -0.516 55.771 56.287 0.000 0.000 0.880 354 K CB 1.692 34.182 32.500 -0.016 0.000 1.232 354 K HN 0.099 nan 8.250 nan 0.000 0.456 355 A N 2.420 125.264 122.820 0.040 0.000 2.313 355 A HA 0.131 4.452 4.320 0.002 0.000 0.261 355 A C 1.086 178.666 177.584 -0.007 0.000 1.090 355 A CA -0.066 51.991 52.037 0.032 0.000 0.807 355 A CB 0.632 19.620 19.000 -0.020 0.000 1.055 355 A HN 1.026 nan 8.150 nan 0.000 0.492 356 E N 0.839 121.032 120.200 -0.013 0.000 2.058 356 E HA -0.156 4.195 4.350 0.002 0.000 0.194 356 E C 1.241 177.818 176.600 -0.038 0.000 0.997 356 E CA 1.313 57.700 56.400 -0.020 0.000 0.801 356 E CB -0.276 29.415 29.700 -0.015 0.000 0.746 356 E HN 0.740 nan 8.360 nan 0.000 0.450 357 G N 0.502 109.264 108.800 -0.064 0.000 3.782 357 G HA2 0.260 4.221 3.960 0.002 0.000 0.288 357 G HA3 0.260 4.221 3.960 0.002 0.000 0.288 357 G C -0.531 174.330 174.900 -0.066 0.000 1.300 357 G CA 0.232 45.292 45.100 -0.066 0.000 1.261 357 G HN 0.150 nan 8.290 nan 0.000 0.591 358 S N -1.283 114.388 115.700 -0.048 0.000 2.597 358 S HA 0.367 4.838 4.470 0.002 0.000 0.274 358 S C 0.820 175.406 174.600 -0.024 0.000 1.132 358 S CA 0.272 58.450 58.200 -0.037 0.000 0.835 358 S CB 0.680 63.855 63.200 -0.042 0.000 1.092 358 S HN 0.506 nan 8.310 nan 0.000 0.457 359 S N 1.590 117.277 115.700 -0.022 0.000 2.535 359 S HA 0.375 4.846 4.470 0.002 0.000 0.214 359 S C 0.588 175.175 174.600 -0.022 0.000 0.980 359 S CA -0.374 57.813 58.200 -0.022 0.000 0.907 359 S CB -0.095 63.091 63.200 -0.023 0.000 0.790 359 S HN 0.622 nan 8.310 nan 0.000 0.510 360 R N 1.525 122.016 120.500 -0.015 0.000 2.596 360 R HA 0.554 4.895 4.340 0.002 0.000 0.267 360 R C -2.815 173.489 176.300 0.006 0.000 1.026 360 R CA -2.337 53.755 56.100 -0.014 0.000 1.087 360 R CB 0.032 30.328 30.300 -0.007 0.000 1.132 360 R HN 0.151 nan 8.270 nan 0.000 0.531 361 P HA 0.016 nan 4.420 nan 0.000 0.272 361 P C -1.167 176.210 177.300 0.128 0.000 1.254 361 P CA 0.093 63.208 63.100 0.026 0.000 0.795 361 P CB 0.426 32.097 31.700 -0.048 0.000 1.022 362 H N -1.303 117.785 119.070 0.031 0.000 3.179 362 H HA 0.385 4.942 4.556 0.002 0.000 0.331 362 H C -1.628 173.758 175.328 0.097 0.000 1.013 362 H CA -0.457 55.623 56.048 0.053 0.000 1.430 362 H CB 0.034 29.829 29.762 0.055 0.000 1.895 362 H HN 0.290 nan 8.280 nan 0.000 0.468 363 c N 5.423 123.784 118.600 -0.398 0.000 2.397 363 c HA 0.476 5.047 4.570 0.002 0.000 0.343 363 c C 0.442 174.205 174.090 -0.545 0.000 1.188 363 c CA -0.974 55.172 56.329 -0.305 0.000 1.992 363 c CB 0.582 43.018 42.510 -0.123 0.000 2.358 363 c HN 0.745 nan 8.230 nan 0.000 0.518 364 L N 2.163 123.192 121.223 -0.323 0.000 2.473 364 L HA 0.318 4.659 4.340 0.002 0.000 0.268 364 L C 1.345 178.103 176.870 -0.188 0.000 1.215 364 L CA 0.213 54.898 54.840 -0.258 0.000 0.823 364 L CB -0.048 41.889 42.059 -0.204 0.000 1.099 364 L HN 0.953 nan 8.230 nan 0.000 0.483 365 G N 0.759 109.492 108.800 -0.112 0.000 2.712 365 G HA2 0.021 3.982 3.960 0.002 0.000 0.258 365 G HA3 0.021 3.982 3.960 0.002 0.000 0.258 365 G C 0.630 175.479 174.900 -0.085 0.000 1.241 365 G CA -0.434 44.624 45.100 -0.071 0.000 0.923 365 G HN 0.783 nan 8.290 nan 0.000 0.548 366 K N -1.201 119.167 120.400 -0.052 0.000 2.280 366 K HA -0.067 4.254 4.320 0.002 0.000 0.202 366 K C 2.243 178.814 176.600 -0.049 0.000 1.047 366 K CA 1.292 57.553 56.287 -0.043 0.000 0.942 366 K CB -0.088 32.401 32.500 -0.019 0.000 0.739 366 K HN 0.411 nan 8.250 nan 0.000 0.457 367 T N 0.550 115.072 114.554 -0.052 0.000 3.113 367 T HA 0.015 4.366 4.350 0.002 0.000 0.256 367 T C 0.025 174.678 174.700 -0.079 0.000 1.131 367 T CA 0.363 62.434 62.100 -0.048 0.000 1.074 367 T CB 0.163 69.010 68.868 -0.035 0.000 0.944 367 T HN -0.093 nan 8.240 nan 0.000 0.516 368 K N 1.490 121.810 120.400 -0.133 0.000 2.404 368 K HA 0.526 4.847 4.320 0.002 0.000 0.257 368 K C 0.356 176.737 176.600 -0.364 0.000 1.026 368 K CA -0.246 55.911 56.287 -0.217 0.000 0.951 368 K CB 0.941 33.300 32.500 -0.235 0.000 1.203 368 K HN 0.207 nan 8.250 nan 0.000 0.446 369 G N 3.055 111.670 108.800 -0.307 0.000 2.327 369 G HA2 -0.193 3.768 3.960 0.002 0.000 0.159 369 G HA3 -0.193 3.768 3.960 0.002 0.000 0.159 369 G C -0.180 174.711 174.900 -0.016 0.000 1.056 369 G CA -0.720 44.188 45.100 -0.320 0.000 0.751 369 G HN 0.473 nan 8.290 nan 0.000 0.488 370 R N 0.221 120.744 120.500 0.038 0.000 2.643 370 R HA 0.391 4.732 4.340 0.002 0.000 0.270 370 R C 0.345 176.742 176.300 0.162 0.000 1.061 370 R CA 0.205 56.362 56.100 0.096 0.000 1.107 370 R CB 0.405 30.768 30.300 0.105 0.000 0.999 370 R HN 0.188 nan 8.270 nan 0.000 0.460 371 T N 3.312 117.945 114.554 0.133 0.000 2.799 371 T HA 0.071 4.423 4.350 0.002 0.000 0.296 371 T C 0.098 174.939 174.700 0.234 0.000 0.947 371 T CA -0.009 62.167 62.100 0.128 0.000 1.141 371 T CB -0.031 68.891 68.868 0.090 0.000 0.891 371 T HN 0.370 nan 8.240 nan 0.000 0.533 372 H N 3.776 122.877 119.070 0.053 0.000 2.562 372 H HA 0.280 4.837 4.556 0.002 0.000 0.352 372 H C -1.638 173.718 175.328 0.047 0.000 1.125 372 H CA -2.042 54.034 56.048 0.045 0.000 1.379 372 H CB 0.731 30.498 29.762 0.008 0.000 1.464 372 H HN 0.460 nan 8.280 nan 0.000 0.563 373 P HA 0.012 nan 4.420 nan 0.000 0.274 373 P C -0.430 176.919 177.300 0.082 0.000 1.237 373 P CA -0.453 62.724 63.100 0.130 0.000 0.793 373 P CB 0.991 32.790 31.700 0.165 0.000 0.977 374 E N 1.557 121.798 120.200 0.069 0.000 2.299 374 E HA 0.173 4.524 4.350 0.002 0.000 0.272 374 E C -0.499 176.123 176.600 0.037 0.000 1.043 374 E CA -0.055 56.374 56.400 0.049 0.000 0.895 374 E CB -0.237 29.492 29.700 0.049 0.000 1.011 374 E HN 0.174 nan 8.360 nan 0.000 0.432 375 I N 3.717 124.297 120.570 0.016 0.000 2.392 375 I HA 0.150 4.321 4.170 0.002 0.000 0.295 375 I C 0.228 176.383 176.117 0.063 0.000 0.985 375 I CA -0.931 60.385 61.300 0.025 0.000 1.221 375 I CB 1.135 39.102 38.000 -0.054 0.000 1.366 375 I HN 0.647 nan 8.210 nan 0.000 0.467 376 D N 4.523 124.980 120.400 0.095 0.000 2.531 376 D HA -0.053 4.588 4.640 0.002 0.000 0.239 376 D C 1.239 177.600 176.300 0.100 0.000 1.144 376 D CA 0.010 54.066 54.000 0.094 0.000 0.869 376 D CB 0.920 41.785 40.800 0.109 0.000 1.160 376 D HN 0.222 nan 8.370 nan 0.000 0.484 377 R N 2.967 123.514 120.500 0.079 0.000 2.103 377 R HA -0.170 4.171 4.340 0.002 0.000 0.242 377 R C 1.696 178.054 176.300 0.098 0.000 1.142 377 R CA 1.348 57.495 56.100 0.079 0.000 0.960 377 R CB -0.855 29.482 30.300 0.061 0.000 0.858 377 R HN 0.653 nan 8.270 nan 0.000 0.439 378 E N 0.404 120.663 120.200 0.098 0.000 2.110 378 E HA -0.081 4.270 4.350 0.002 0.000 0.193 378 E C 1.779 178.486 176.600 0.177 0.000 0.988 378 E CA 0.991 57.457 56.400 0.110 0.000 0.804 378 E CB -0.059 29.686 29.700 0.074 0.000 0.745 378 E HN 0.091 nan 8.360 nan 0.000 0.458 379 V N -0.299 119.747 119.914 0.220 0.000 2.358 379 V HA -0.198 3.924 4.120 0.002 0.000 0.246 379 V C 2.383 178.618 176.094 0.235 0.000 1.047 379 V CA 1.437 63.926 62.300 0.316 0.000 1.035 379 V CB -0.354 31.676 31.823 0.345 0.000 0.658 379 V HN 0.180 nan 8.190 nan 0.000 0.452 380 V N 0.164 120.190 119.914 0.186 0.000 2.343 380 V HA -0.280 3.841 4.120 0.002 0.000 0.247 380 V C 2.583 178.770 176.094 0.155 0.000 1.051 380 V CA 2.438 64.831 62.300 0.155 0.000 1.036 380 V CB -0.798 31.089 31.823 0.108 0.000 0.654 380 V HN 0.502 nan 8.190 nan 0.000 0.451 381 R N 0.125 120.711 120.500 0.143 0.000 2.073 381 R HA -0.169 4.172 4.340 0.002 0.000 0.234 381 R C 2.562 178.954 176.300 0.154 0.000 1.134 381 R CA 1.742 57.922 56.100 0.134 0.000 0.952 381 R CB -0.203 30.164 30.300 0.112 0.000 0.850 381 R HN 0.435 nan 8.270 nan 0.000 0.433 382 R N 0.175 120.781 120.500 0.178 0.000 2.096 382 R HA -0.099 4.242 4.340 0.002 0.000 0.235 382 R C 2.409 178.812 176.300 0.171 0.000 1.127 382 R CA 1.278 57.492 56.100 0.190 0.000 0.968 382 R CB -0.285 30.183 30.300 0.280 0.000 0.861 382 R HN 0.300 nan 8.270 nan 0.000 0.440 383 L N 0.110 121.428 121.223 0.159 0.000 2.072 383 L HA -0.121 4.220 4.340 0.002 0.000 0.205 383 L C 2.565 179.620 176.870 0.308 0.000 1.079 383 L CA 1.243 56.187 54.840 0.173 0.000 0.752 383 L CB -0.260 41.923 42.059 0.207 0.000 0.906 383 L HN 0.145 nan 8.230 nan 0.000 0.436 384 R N -0.204 120.457 120.500 0.267 0.000 2.081 384 R HA -0.210 4.131 4.340 0.002 0.000 0.235 384 R C 2.151 178.587 176.300 0.226 0.000 1.131 384 R CA 1.464 57.724 56.100 0.266 0.000 0.960 384 R CB -0.262 30.155 30.300 0.194 0.000 0.856 384 R HN 0.394 nan 8.270 nan 0.000 0.436 385 E N 0.245 120.555 120.200 0.184 0.000 2.110 385 E HA -0.213 4.139 4.350 0.002 0.000 0.193 385 E C 1.674 178.348 176.600 0.122 0.000 0.988 385 E CA 0.970 57.450 56.400 0.134 0.000 0.804 385 E CB -0.070 29.704 29.700 0.123 0.000 0.745 385 E HN 0.237 nan 8.360 nan 0.000 0.458 386 F N 0.168 120.126 119.950 0.012 0.000 2.075 386 F HA -0.220 4.309 4.527 0.002 0.000 0.297 386 F C 1.632 177.440 175.800 0.013 0.000 1.113 386 F CA 1.532 59.501 58.000 -0.052 0.000 1.218 386 F CB -0.453 38.427 39.000 -0.200 0.000 0.984 386 F HN 0.048 nan 8.300 nan 0.000 0.472 387 Y N 0.261 120.571 120.300 0.016 0.000 2.373 387 Y HA -0.031 4.520 4.550 0.002 0.000 0.293 387 Y C 2.639 178.497 175.900 -0.068 0.000 1.129 387 Y CA 1.286 59.354 58.100 -0.053 0.000 1.226 387 Y CB -0.896 37.592 38.460 0.047 0.000 1.000 387 Y HN 0.019 nan 8.280 nan 0.000 0.549 388 R N 0.316 120.878 120.500 0.104 0.000 2.133 388 R HA -0.230 4.112 4.340 0.002 0.000 0.245 388 R C -0.768 175.478 176.300 -0.090 0.000 1.137 388 R CA 2.559 58.684 56.100 0.041 0.000 0.947 388 R CB -1.329 28.998 30.300 0.046 0.000 0.865 388 R HN 0.211 nan 8.270 nan 0.000 0.437 389 P HA -0.147 nan 4.420 nan 0.000 0.215 389 P C 0.798 177.878 177.300 -0.366 0.000 1.153 389 P CA 1.459 64.331 63.100 -0.379 0.000 0.853 389 P CB -0.105 31.217 31.700 -0.629 0.000 0.788 390 F N -0.521 119.346 119.950 -0.138 0.000 2.186 390 F HA -0.132 4.396 4.527 0.002 0.000 0.299 390 F C 2.082 177.848 175.800 -0.056 0.000 1.090 390 F CA 1.147 59.089 58.000 -0.097 0.000 1.307 390 F CB -1.612 37.307 39.000 -0.134 0.000 1.019 390 F HN -0.101 nan 8.300 nan 0.000 0.489 391 N N 0.621 119.359 118.700 0.064 0.000 2.058 391 N HA -0.148 4.593 4.740 0.002 0.000 0.191 391 N C 2.084 177.223 175.510 -0.619 0.000 1.037 391 N CA 1.205 54.183 53.050 -0.120 0.000 0.848 391 N CB -0.842 37.633 38.487 -0.020 0.000 1.021 391 N HN 0.227 nan 8.380 nan 0.000 0.422 392 L N 0.932 121.893 121.223 -0.437 0.000 2.079 392 L HA -0.160 4.181 4.340 0.002 0.000 0.210 392 L C 2.414 179.217 176.870 -0.110 0.000 1.081 392 L CA 1.177 55.837 54.840 -0.301 0.000 0.752 392 L CB -0.385 41.628 42.059 -0.077 0.000 0.896 392 L HN 0.264 nan 8.230 nan 0.000 0.433 393 K N 0.139 120.516 120.400 -0.038 0.000 2.057 393 K HA -0.231 4.091 4.320 0.002 0.000 0.206 393 K C 2.227 178.900 176.600 0.121 0.000 1.050 393 K CA 1.383 57.703 56.287 0.055 0.000 0.935 393 K CB -0.196 32.360 32.500 0.094 0.000 0.715 393 K HN 0.088 nan 8.250 nan 0.000 0.439 394 F N 1.016 120.965 119.950 -0.001 0.000 2.171 394 F HA -0.228 4.300 4.527 0.002 0.000 0.300 394 F C 1.529 177.422 175.800 0.155 0.000 1.090 394 F CA 1.376 59.423 58.000 0.077 0.000 1.293 394 F CB -0.297 38.799 39.000 0.161 0.000 1.013 394 F HN 0.061 nan 8.300 nan 0.000 0.486 395 Y N 0.384 120.721 120.300 0.061 0.000 2.181 395 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 395 Y C 2.605 178.426 175.900 -0.133 0.000 1.146 395 Y CA 1.034 59.083 58.100 -0.085 0.000 1.164 395 Y CB -1.478 36.963 38.460 -0.031 0.000 0.982 395 Y HN 0.150 nan 8.280 nan 0.000 0.515 396 Q N -0.391 119.460 119.800 0.087 0.000 2.079 396 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 396 Q C 2.364 178.357 176.000 -0.012 0.000 0.974 396 Q CA 1.282 57.103 55.803 0.030 0.000 0.840 396 Q CB -0.456 28.305 28.738 0.037 0.000 0.898 396 Q HN 0.551 nan 8.270 nan 0.000 0.430 397 M N 0.029 119.606 119.600 -0.038 0.000 2.175 397 M HA -0.123 4.358 4.480 0.002 0.000 0.264 397 M C 2.095 178.324 176.300 -0.117 0.000 1.063 397 M CA 1.945 57.216 55.300 -0.048 0.000 1.119 397 M CB -0.363 32.228 32.600 -0.015 0.000 1.377 397 M HN 0.224 nan 8.290 nan 0.000 0.415 398 T N -3.539 110.842 114.554 -0.288 0.000 3.057 398 T HA 0.298 4.649 4.350 0.002 0.000 0.254 398 T C 1.415 176.063 174.700 -0.087 0.000 1.094 398 T CA 0.526 62.460 62.100 -0.277 0.000 1.088 398 T CB 0.042 68.513 68.868 -0.661 0.000 0.934 398 T HN 0.589 nan 8.240 nan 0.000 0.497 399 G N 0.960 109.715 108.800 -0.074 0.000 2.176 399 G HA2 -0.236 3.725 3.960 0.002 0.000 0.252 399 G HA3 -0.236 3.725 3.960 0.002 0.000 0.252 399 G C -0.145 174.721 174.900 -0.056 0.000 1.024 399 G CA 0.368 45.443 45.100 -0.042 0.000 0.755 399 G HN 1.023 nan 8.290 nan 0.000 0.507 400 H N -0.444 118.474 119.070 -0.253 0.000 2.947 400 H HA 0.537 5.094 4.556 0.002 0.000 0.354 400 H C -1.504 173.432 175.328 -0.652 0.000 1.085 400 H CA -0.649 55.116 56.048 -0.471 0.000 1.253 400 H CB 1.890 31.268 29.762 -0.640 0.000 1.757 400 H HN 0.054 nan 8.280 nan 0.000 0.523 401 D N 4.555 124.233 120.400 -1.203 0.000 2.359 401 D HA 0.045 4.686 4.640 0.002 0.000 0.230 401 D C 0.073 175.498 176.300 -1.459 0.000 1.118 401 D CA -0.207 52.943 54.000 -1.418 0.000 0.844 401 D CB 0.400 40.640 40.800 -0.933 0.000 1.059 401 D HN 0.508 nan 8.370 nan 0.000 0.493 402 F N 1.616 120.777 119.950 -1.316 0.000 2.811 402 F HA 0.165 4.693 4.527 0.002 0.000 0.301 402 F C 2.190 177.494 175.800 -0.828 0.000 1.151 402 F CA 0.507 57.949 58.000 -0.930 0.000 1.412 402 F CB 0.130 38.352 39.000 -1.297 0.000 1.113 402 F HN 0.663 nan 8.300 nan 0.000 0.579 403 G N -0.655 107.771 108.800 -0.624 0.000 2.179 403 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 403 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 403 G C 0.804 175.736 174.900 0.053 0.000 1.010 403 G CA 0.305 45.260 45.100 -0.241 0.000 0.736 403 G HN 0.419 nan 8.290 nan 0.000 0.513 404 W N 0.074 121.525 121.300 0.252 0.000 2.800 404 W HA 0.209 4.870 4.660 0.002 0.000 0.249 404 W C 1.148 177.783 176.519 0.193 0.000 1.294 404 W CA 0.887 58.368 57.345 0.227 0.000 1.402 404 W CB -0.110 29.509 29.460 0.264 0.000 1.126 404 W HN 0.405 nan 8.180 nan 0.000 0.652 405 D N -1.386 119.250 120.400 0.393 0.000 2.500 405 D HA 0.306 4.948 4.640 0.002 0.000 0.217 405 D C 1.207 177.609 176.300 0.171 0.000 1.159 405 D CA 0.698 54.863 54.000 0.275 0.000 0.828 405 D CB 1.638 42.615 40.800 0.295 0.000 1.039 405 D HN 0.039 nan 8.370 nan 0.000 0.512 406 G N 0.000 108.875 108.800 0.126 0.000 5.446 406 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 406 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 406 G CA 0.000 45.133 45.100 0.054 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925