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 3e1i_1_B DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TADGVVWMNW KGSWYSMRKM 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.115 176.117 -0.003 0.000 1.063 161 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 161 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 162 P HA -0.010 nan 4.420 nan 0.000 0.217 162 P C 0.548 177.845 177.300 -0.004 0.000 1.151 162 P CA 1.545 64.643 63.100 -0.003 0.000 0.828 162 P CB -0.082 31.616 31.700 -0.003 0.000 0.788 163 T N 0.729 115.280 114.554 -0.004 0.000 3.855 163 T HA 0.164 4.514 4.350 0.000 0.000 0.306 163 T C 0.670 175.367 174.700 -0.005 0.000 1.575 163 T CA -0.139 61.959 62.100 -0.004 0.000 1.214 163 T CB -0.535 68.330 68.868 -0.004 0.000 1.262 163 T HN 0.052 nan 8.240 nan 0.000 0.883 164 N N 0.835 119.532 118.700 -0.005 0.000 2.218 164 N HA 0.113 4.854 4.740 0.000 0.000 0.224 164 N C 0.846 176.353 175.510 -0.005 0.000 1.248 164 N CA -0.070 52.977 53.050 -0.005 0.000 0.875 164 N CB 0.509 38.994 38.487 -0.004 0.000 1.165 164 N HN 0.254 nan 8.380 nan 0.000 0.485 165 L N 1.499 122.719 121.223 -0.005 0.000 2.611 165 L HA 0.232 4.572 4.340 0.000 0.000 0.229 165 L C 1.791 178.658 176.870 -0.005 0.000 1.137 165 L CA 0.398 55.235 54.840 -0.005 0.000 0.901 165 L CB -0.287 41.769 42.059 -0.004 0.000 1.098 165 L HN 0.082 nan 8.230 nan 0.000 0.456 166 R N -0.524 119.973 120.500 -0.006 0.000 2.051 166 R HA 0.075 4.415 4.340 0.000 0.000 0.218 166 R C 2.062 178.358 176.300 -0.007 0.000 1.188 166 R CA 0.893 56.989 56.100 -0.006 0.000 0.992 166 R CB -0.424 29.873 30.300 -0.006 0.000 0.883 166 R HN 0.135 nan 8.270 nan 0.000 0.444 167 V N 1.614 121.523 119.914 -0.007 0.000 2.591 167 V HA -0.101 4.019 4.120 0.000 0.000 0.249 167 V C 2.258 178.346 176.094 -0.009 0.000 1.053 167 V CA 0.863 63.158 62.300 -0.008 0.000 1.068 167 V CB -0.405 31.413 31.823 -0.009 0.000 0.689 167 V HN 0.078 nan 8.190 nan 0.000 0.462 168 L N 0.129 121.348 121.223 -0.008 0.000 2.362 168 L HA -0.012 4.328 4.340 0.000 0.000 0.219 168 L C 2.399 179.264 176.870 -0.008 0.000 1.134 168 L CA 1.635 56.471 54.840 -0.008 0.000 0.807 168 L CB -0.551 41.504 42.059 -0.007 0.000 0.927 168 L HN 0.190 nan 8.230 nan 0.000 0.447 169 R N -2.079 118.416 120.500 -0.008 0.000 2.112 169 R HA -0.032 4.308 4.340 0.000 0.000 0.216 169 R C 2.288 178.583 176.300 -0.008 0.000 1.080 169 R CA 1.084 57.179 56.100 -0.008 0.000 0.996 169 R CB -0.053 30.243 30.300 -0.007 0.000 0.902 169 R HN 0.287 nan 8.270 nan 0.000 0.449 170 S N 0.362 116.056 115.700 -0.009 0.000 2.436 170 S HA -0.035 4.435 4.470 0.000 0.000 0.228 170 S C 1.762 176.355 174.600 -0.011 0.000 1.014 170 S CA 0.453 58.647 58.200 -0.010 0.000 0.950 170 S CB -0.061 63.133 63.200 -0.010 0.000 0.784 170 S HN 0.360 nan 8.310 nan 0.000 0.504 171 I N 1.190 121.752 120.570 -0.012 0.000 2.252 171 I HA -0.064 4.107 4.170 0.000 0.000 0.245 171 I C 1.825 177.933 176.117 -0.014 0.000 1.102 171 I CA 1.401 62.693 61.300 -0.014 0.000 1.385 171 I CB -0.082 37.910 38.000 -0.014 0.000 1.064 171 I HN 0.293 nan 8.210 nan 0.000 0.414 172 L N -0.109 121.106 121.223 -0.012 0.000 2.156 172 L HA -0.105 4.236 4.340 0.000 0.000 0.208 172 L C 2.316 179.179 176.870 -0.012 0.000 1.095 172 L CA 1.081 55.913 54.840 -0.012 0.000 0.770 172 L CB -0.538 41.515 42.059 -0.010 0.000 0.914 172 L HN 0.233 nan 8.230 nan 0.000 0.439 173 E N -0.352 119.841 120.200 -0.011 0.000 2.274 173 E HA -0.174 4.176 4.350 0.000 0.000 0.194 173 E C 1.718 178.310 176.600 -0.013 0.000 0.996 173 E CA 0.380 56.773 56.400 -0.011 0.000 0.840 173 E CB -0.041 29.653 29.700 -0.010 0.000 0.772 173 E HN 0.432 nan 8.360 nan 0.000 0.491 174 N N 1.265 119.957 118.700 -0.014 0.000 2.106 174 N HA -0.125 4.615 4.740 0.000 0.000 0.188 174 N C 1.960 177.459 175.510 -0.017 0.000 1.029 174 N CA 0.802 53.842 53.050 -0.016 0.000 0.848 174 N CB 0.006 38.483 38.487 -0.017 0.000 1.007 174 N HN 0.155 nan 8.380 nan 0.000 0.423 175 L N 1.394 122.607 121.223 -0.018 0.000 2.083 175 L HA -0.135 4.205 4.340 0.000 0.000 0.209 175 L C 2.769 179.628 176.870 -0.018 0.000 1.083 175 L CA 1.183 56.012 54.840 -0.019 0.000 0.752 175 L CB -0.407 41.641 42.059 -0.019 0.000 0.899 175 L HN 0.305 nan 8.230 nan 0.000 0.433 176 R N 0.136 120.626 120.500 -0.016 0.000 2.115 176 R HA -0.104 4.236 4.340 0.000 0.000 0.230 176 R C 2.244 178.534 176.300 -0.016 0.000 1.111 176 R CA 1.551 57.642 56.100 -0.015 0.000 0.976 176 R CB -0.683 29.609 30.300 -0.013 0.000 0.870 176 R HN 0.369 nan 8.270 nan 0.000 0.445 177 S N 0.477 116.167 115.700 -0.016 0.000 2.436 177 S HA 0.058 4.528 4.470 0.000 0.000 0.228 177 S C 1.671 176.260 174.600 -0.019 0.000 1.014 177 S CA 0.185 58.375 58.200 -0.017 0.000 0.950 177 S CB 0.153 63.344 63.200 -0.015 0.000 0.784 177 S HN 0.199 nan 8.310 nan 0.000 0.504 178 K N 1.426 121.814 120.400 -0.020 0.000 2.155 178 K HA 0.233 4.553 4.320 0.000 0.000 0.203 178 K C 1.945 178.531 176.600 -0.023 0.000 1.052 178 K CA 0.799 57.072 56.287 -0.022 0.000 0.948 178 K CB -0.506 31.980 32.500 -0.024 0.000 0.728 178 K HN 0.490 nan 8.250 nan 0.000 0.448 179 I N 0.988 121.545 120.570 -0.022 0.000 2.353 179 I HA -0.248 3.922 4.170 0.000 0.000 0.248 179 I C 2.610 178.713 176.117 -0.022 0.000 1.119 179 I CA 0.895 62.182 61.300 -0.022 0.000 1.417 179 I CB -0.175 37.814 38.000 -0.019 0.000 1.078 179 I HN 0.071 nan 8.210 nan 0.000 0.421 180 Q N 1.474 121.261 119.800 -0.021 0.000 2.124 180 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 180 Q C 2.163 178.148 176.000 -0.025 0.000 0.977 180 Q CA 1.702 57.492 55.803 -0.022 0.000 0.850 180 Q CB -0.134 28.592 28.738 -0.019 0.000 0.901 180 Q HN 0.139 nan 8.270 nan 0.000 0.429 181 K N -0.015 120.370 120.400 -0.025 0.000 2.025 181 K HA -0.046 4.274 4.320 0.000 0.000 0.207 181 K C 2.055 178.637 176.600 -0.031 0.000 1.049 181 K CA 1.151 57.422 56.287 -0.027 0.000 0.933 181 K CB -0.412 32.073 32.500 -0.026 0.000 0.714 181 K HN 0.344 nan 8.250 nan 0.000 0.438 182 L N 0.667 121.872 121.223 -0.030 0.000 2.046 182 L HA -0.166 4.174 4.340 0.000 0.000 0.208 182 L C 2.577 179.427 176.870 -0.034 0.000 1.077 182 L CA 1.323 56.144 54.840 -0.032 0.000 0.747 182 L CB -0.393 41.648 42.059 -0.029 0.000 0.896 182 L HN 0.318 nan 8.230 nan 0.000 0.432 183 E N -0.445 119.736 120.200 -0.032 0.000 2.085 183 E HA -0.269 4.081 4.350 0.000 0.000 0.194 183 E C 2.326 178.901 176.600 -0.041 0.000 0.994 183 E CA 1.587 57.967 56.400 -0.033 0.000 0.801 183 E CB 0.048 29.731 29.700 -0.028 0.000 0.743 183 E HN 0.314 nan 8.360 nan 0.000 0.453 184 S N -0.062 115.613 115.700 -0.042 0.000 2.357 184 S HA -0.139 4.331 4.470 0.000 0.000 0.221 184 S C 1.506 176.067 174.600 -0.066 0.000 1.031 184 S CA 1.298 59.467 58.200 -0.051 0.000 0.982 184 S CB -0.268 62.906 63.200 -0.043 0.000 0.853 184 S HN 0.278 nan 8.310 nan 0.000 0.458 185 D N 1.018 121.384 120.400 -0.056 0.000 2.103 185 D HA -0.096 4.544 4.640 0.000 0.000 0.190 185 D C 2.113 178.371 176.300 -0.071 0.000 0.997 185 D CA 1.443 55.408 54.000 -0.059 0.000 0.833 185 D CB -0.788 39.986 40.800 -0.043 0.000 0.961 185 D HN 0.273 nan 8.370 nan 0.000 0.447 186 V N 0.552 120.432 119.914 -0.058 0.000 2.332 186 V HA -0.235 3.885 4.120 0.000 0.000 0.248 186 V C 2.579 178.629 176.094 -0.074 0.000 1.055 186 V CA 1.966 64.233 62.300 -0.054 0.000 1.038 186 V CB -0.580 31.219 31.823 -0.040 0.000 0.651 186 V HN 0.195 nan 8.190 nan 0.000 0.450 187 S N -0.405 115.246 115.700 -0.081 0.000 2.368 187 S HA -0.157 4.313 4.470 0.000 0.000 0.224 187 S C 2.144 176.651 174.600 -0.155 0.000 1.029 187 S CA 1.543 59.686 58.200 -0.094 0.000 0.988 187 S CB -0.303 62.852 63.200 -0.076 0.000 0.838 187 S HN 0.614 nan 8.310 nan 0.000 0.462 188 A N 0.832 123.531 122.820 -0.202 0.000 1.877 188 A HA -0.133 4.187 4.320 0.000 0.000 0.216 188 A C 2.139 179.366 177.584 -0.595 0.000 1.186 188 A CA 2.051 53.861 52.037 -0.378 0.000 0.620 188 A CB -1.102 17.698 19.000 -0.333 0.000 0.822 188 A HN 0.587 nan 8.150 nan 0.000 0.443 189 Q N -1.039 118.556 119.800 -0.342 0.000 2.124 189 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 189 Q C 1.931 177.872 176.000 -0.099 0.000 0.977 189 Q CA 2.187 57.888 55.803 -0.171 0.000 0.850 189 Q CB -0.455 28.270 28.738 -0.021 0.000 0.901 189 Q HN 0.558 nan 8.270 nan 0.000 0.429 190 M N 0.074 119.611 119.600 -0.105 0.000 2.149 190 M HA -0.145 4.335 4.480 0.000 0.000 0.261 190 M C 1.454 177.722 176.300 -0.053 0.000 1.064 190 M CA 1.633 56.899 55.300 -0.057 0.000 1.102 190 M CB -0.122 32.446 32.600 -0.054 0.000 1.369 190 M HN 0.126 nan 8.290 nan 0.000 0.408 191 E N -0.840 119.286 120.200 -0.123 0.000 2.072 191 E HA -0.160 4.190 4.350 0.000 0.000 0.191 191 E C 2.006 178.630 176.600 0.039 0.000 0.985 191 E CA 1.269 57.622 56.400 -0.079 0.000 0.801 191 E CB -0.527 29.093 29.700 -0.135 0.000 0.750 191 E HN 0.576 nan 8.360 nan 0.000 0.452 192 Y N 0.067 120.363 120.300 -0.007 0.000 2.256 192 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 192 Y C 2.385 178.282 175.900 -0.004 0.000 1.155 192 Y CA 0.131 58.228 58.100 -0.006 0.000 1.203 192 Y CB -0.985 37.470 38.460 -0.008 0.000 0.980 192 Y HN 0.082 nan 8.280 nan 0.000 0.530 193 C N -0.091 119.296 119.300 0.145 0.000 2.578 193 C HA 0.091 4.551 4.460 0.000 0.000 0.285 193 C C 2.595 177.616 174.990 0.052 0.000 1.297 193 C CA -0.321 58.746 59.018 0.081 0.000 1.690 193 C CB -1.703 26.071 27.740 0.057 0.000 1.773 193 C HN 0.433 nan 8.230 nan 0.000 0.594 194 R N 1.808 122.341 120.500 0.056 0.000 2.148 194 R HA -0.074 4.266 4.340 0.000 0.000 0.227 194 R C 0.641 176.962 176.300 0.034 0.000 1.103 194 R CA 1.522 57.645 56.100 0.037 0.000 0.983 194 R CB 0.096 30.418 30.300 0.037 0.000 0.874 194 R HN 0.629 nan 8.270 nan 0.000 0.451 195 T N -0.909 113.671 114.554 0.042 0.000 2.906 195 T HA 0.551 4.902 4.350 0.000 0.000 0.295 195 T C -2.648 172.069 174.700 0.028 0.000 1.061 195 T CA -1.900 60.218 62.100 0.030 0.000 1.000 195 T CB 2.291 71.174 68.868 0.025 0.000 1.103 195 T HN -0.055 nan 8.240 nan 0.000 0.486 196 P HA 0.422 nan 4.420 nan 0.000 0.280 196 P C 0.153 177.457 177.300 0.007 0.000 1.272 196 P CA -0.649 62.461 63.100 0.016 0.000 0.819 196 P CB 0.385 32.093 31.700 0.013 0.000 1.122 197 C N -0.598 118.705 119.300 0.004 0.000 2.657 197 C HA 0.711 5.172 4.460 0.000 0.000 0.404 197 C C 0.700 175.688 174.990 -0.003 0.000 1.291 197 C CA -0.204 58.811 59.018 -0.005 0.000 2.218 197 C CB -0.531 27.206 27.740 -0.005 0.000 2.687 197 C HN 0.731 nan 8.230 nan 0.000 0.634 198 T N -0.160 114.389 114.554 -0.009 0.000 2.916 198 T HA 0.796 5.146 4.350 0.000 0.000 0.292 198 T C -0.422 174.272 174.700 -0.011 0.000 1.055 198 T CA -0.333 61.762 62.100 -0.008 0.000 1.009 198 T CB 1.224 70.087 68.868 -0.008 0.000 1.118 198 T HN 1.903 nan 8.240 nan 0.000 0.497 199 V N -1.728 118.180 119.914 -0.009 0.000 3.130 199 V HA 0.902 5.022 4.120 0.000 0.000 0.310 199 V C -0.616 175.471 176.094 -0.011 0.000 1.158 199 V CA -1.073 61.219 62.300 -0.012 0.000 1.029 199 V CB 2.003 33.821 31.823 -0.010 0.000 1.057 199 V HN 1.002 nan 8.190 nan 0.000 0.436 200 S N 0.538 116.229 115.700 -0.014 0.000 2.395 200 S HA 0.350 4.820 4.470 0.000 0.000 0.207 200 S C -0.495 174.101 174.600 -0.006 0.000 1.454 200 S CA -0.350 57.844 58.200 -0.010 0.000 1.211 200 S CB 0.545 63.738 63.200 -0.012 0.000 1.093 200 S HN 0.872 nan 8.310 nan 0.000 0.472 201 c N 3.927 122.526 118.600 -0.001 0.000 2.138 201 c HA 0.327 4.897 4.570 0.000 0.000 0.398 201 c C 0.831 174.925 174.090 0.006 0.000 1.029 201 c CA -1.553 54.781 56.329 0.007 0.000 1.426 201 c CB -1.920 40.593 42.510 0.004 0.000 1.652 201 c HN 0.668 nan 8.230 nan 0.000 0.486 202 N N 1.918 120.628 118.700 0.017 0.000 2.407 202 N HA 0.166 4.906 4.740 0.000 0.000 0.250 202 N C -0.255 175.248 175.510 -0.012 0.000 1.236 202 N CA 0.437 53.493 53.050 0.010 0.000 0.879 202 N CB 0.828 39.330 38.487 0.024 0.000 1.088 202 N HN 0.549 nan 8.380 nan 0.000 0.450 203 I N 3.063 123.616 120.570 -0.028 0.000 2.315 203 I HA 0.198 4.368 4.170 0.000 0.000 0.291 203 I C -1.777 174.293 176.117 -0.078 0.000 1.006 203 I CA -1.839 59.428 61.300 -0.054 0.000 1.265 203 I CB 0.879 38.860 38.000 -0.030 0.000 1.387 203 I HN 0.216 nan 8.210 nan 0.000 0.475 204 P HA -0.017 nan 4.420 nan 0.000 0.264 204 P C 0.997 178.274 177.300 -0.039 0.000 1.183 204 P CA -0.139 62.877 63.100 -0.140 0.000 0.763 204 P CB 0.660 32.197 31.700 -0.272 0.000 0.807 205 V N 2.983 122.880 119.914 -0.028 0.000 2.287 205 V HA -0.149 3.971 4.120 0.000 0.000 0.248 205 V C 1.423 177.526 176.094 0.016 0.000 1.053 205 V CA 1.320 63.615 62.300 -0.008 0.000 1.027 205 V CB -0.303 31.511 31.823 -0.014 0.000 0.646 205 V HN 0.433 nan 8.190 nan 0.000 0.447 206 V N 0.542 120.482 119.914 0.044 0.000 2.529 206 V HA 0.358 4.478 4.120 0.000 0.000 0.292 206 V C 0.180 176.322 176.094 0.080 0.000 1.028 206 V CA 0.842 63.174 62.300 0.053 0.000 1.074 206 V CB 1.199 33.054 31.823 0.053 0.000 0.958 206 V HN 0.464 nan 8.190 nan 0.000 0.481 207 S N 3.576 119.283 115.700 0.012 0.000 2.651 207 S HA 0.996 5.466 4.470 0.000 0.000 0.279 207 S C -0.289 174.278 174.600 -0.055 0.000 1.148 207 S CA 0.117 58.309 58.200 -0.012 0.000 0.837 207 S CB 1.883 65.077 63.200 -0.012 0.000 1.138 207 S HN 1.441 nan 8.310 nan 0.000 0.478 208 G N 0.967 109.721 108.800 -0.077 0.000 2.490 208 G HA2 0.307 4.267 3.960 0.000 0.000 0.308 208 G HA3 0.307 4.267 3.960 0.000 0.000 0.308 208 G C -0.497 174.350 174.900 -0.087 0.000 1.286 208 G CA -0.552 44.501 45.100 -0.078 0.000 0.825 208 G HN 0.599 nan 8.290 nan 0.000 0.479 209 K N -0.109 120.249 120.400 -0.071 0.000 2.097 209 K HA 0.084 4.404 4.320 0.000 0.000 0.205 209 K C 0.636 177.186 176.600 -0.084 0.000 1.050 209 K CA 2.046 58.294 56.287 -0.065 0.000 0.938 209 K CB -0.027 32.452 32.500 -0.035 0.000 0.718 209 K HN 0.596 nan 8.250 nan 0.000 0.442 210 E N -2.369 117.779 120.200 -0.085 0.000 2.315 210 E HA 0.143 4.493 4.350 0.000 0.000 0.256 210 E C 0.218 176.748 176.600 -0.118 0.000 1.148 210 E CA -0.696 55.652 56.400 -0.088 0.000 0.898 210 E CB -0.203 29.477 29.700 -0.034 0.000 1.708 210 E HN -0.130 nan 8.360 nan 0.000 0.473 211 c N -0.099 118.437 118.600 -0.107 0.000 2.448 211 c HA 0.020 4.590 4.570 0.000 0.000 0.280 211 c C 2.180 176.162 174.090 -0.180 0.000 1.398 211 c CA 1.160 57.385 56.329 -0.173 0.000 1.774 211 c CB -0.859 41.593 42.510 -0.097 0.000 1.888 211 c HN 0.829 nan 8.230 nan 0.000 0.519 212 E N 1.966 122.090 120.200 -0.126 0.000 2.046 212 E HA -0.192 4.158 4.350 0.000 0.000 0.190 212 E C 2.005 178.538 176.600 -0.111 0.000 0.982 212 E CA 1.691 58.021 56.400 -0.117 0.000 0.800 212 E CB -0.461 29.220 29.700 -0.032 0.000 0.756 212 E HN 0.643 nan 8.360 nan 0.000 0.449 213 E N 0.005 120.155 120.200 -0.085 0.000 2.085 213 E HA -0.184 4.166 4.350 0.000 0.000 0.194 213 E C 2.138 178.661 176.600 -0.128 0.000 0.994 213 E CA 1.557 57.906 56.400 -0.085 0.000 0.801 213 E CB -0.232 29.430 29.700 -0.063 0.000 0.743 213 E HN 0.416 nan 8.360 nan 0.000 0.453 214 I N 0.858 121.318 120.570 -0.183 0.000 2.208 214 I HA -0.271 3.899 4.170 0.000 0.000 0.245 214 I C 2.619 178.593 176.117 -0.238 0.000 1.097 214 I CA 1.002 62.149 61.300 -0.255 0.000 1.363 214 I CB -0.227 37.497 38.000 -0.460 0.000 1.051 214 I HN 0.295 nan 8.210 nan 0.000 0.413 215 I N 0.631 121.065 120.570 -0.227 0.000 2.394 215 I HA -0.255 3.915 4.170 0.000 0.000 0.251 215 I C 2.615 178.650 176.117 -0.137 0.000 1.136 215 I CA 1.246 62.441 61.300 -0.175 0.000 1.425 215 I CB -0.134 37.770 38.000 -0.161 0.000 1.079 215 I HN 0.141 nan 8.210 nan 0.000 0.425 216 R N 0.511 120.929 120.500 -0.137 0.000 2.189 216 R HA -0.099 4.241 4.340 0.000 0.000 0.223 216 R C 1.482 177.725 176.300 -0.096 0.000 1.092 216 R CA 0.865 56.894 56.100 -0.119 0.000 0.989 216 R CB -0.038 30.189 30.300 -0.121 0.000 0.876 216 R HN 0.293 nan 8.270 nan 0.000 0.457 217 K N -0.553 119.789 120.400 -0.096 0.000 2.437 217 K HA 0.116 4.437 4.320 0.000 0.000 0.198 217 K C 0.598 177.159 176.600 -0.066 0.000 1.024 217 K CA 0.447 56.689 56.287 -0.075 0.000 1.148 217 K CB 0.967 33.424 32.500 -0.072 0.000 0.860 217 K HN 0.323 nan 8.250 nan 0.000 0.515 218 G N 0.807 109.563 108.800 -0.072 0.000 2.175 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 218 G C 0.335 175.209 174.900 -0.044 0.000 0.982 218 G CA -0.264 44.803 45.100 -0.054 0.000 0.641 218 G HN 0.434 nan 8.290 nan 0.000 0.527 219 G N 0.776 109.536 108.800 -0.066 0.000 2.508 219 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 219 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 219 G C 0.694 175.566 174.900 -0.046 0.000 0.965 219 G CA 0.512 45.592 45.100 -0.032 0.000 1.339 219 G HN 0.789 nan 8.290 nan 0.000 0.455 220 E N 0.882 121.086 120.200 0.008 0.000 2.498 220 E HA 0.040 4.390 4.350 0.000 0.000 0.203 220 E C 0.602 177.221 176.600 0.032 0.000 1.013 220 E CA -0.213 56.186 56.400 -0.001 0.000 0.927 220 E CB 0.270 29.962 29.700 -0.013 0.000 1.012 220 E HN 0.400 nan 8.360 nan 0.000 0.482 221 T N -0.849 113.746 114.554 0.069 0.000 2.859 221 T HA 0.412 4.762 4.350 0.000 0.000 0.281 221 T C 0.088 174.853 174.700 0.108 0.000 1.005 221 T CA -0.816 61.321 62.100 0.061 0.000 1.025 221 T CB 1.798 70.659 68.868 -0.012 0.000 0.977 221 T HN -0.101 nan 8.240 nan 0.000 0.458 222 S N 3.110 118.864 115.700 0.089 0.000 2.465 222 S HA 0.381 4.851 4.470 0.000 0.000 0.280 222 S C 0.232 174.777 174.600 -0.092 0.000 1.232 222 S CA -0.523 57.702 58.200 0.042 0.000 1.066 222 S CB -0.406 62.907 63.200 0.189 0.000 0.929 222 S HN 0.906 nan 8.310 nan 0.000 0.494 223 E N 2.321 122.268 120.200 -0.422 0.000 2.388 223 E HA 0.261 4.611 4.350 0.000 0.000 0.269 223 E C -1.057 175.192 176.600 -0.585 0.000 1.172 223 E CA -1.031 55.091 56.400 -0.463 0.000 0.887 223 E CB 0.638 30.196 29.700 -0.237 0.000 1.544 223 E HN 0.442 nan 8.360 nan 0.000 0.451 224 M N 1.455 120.887 119.600 -0.280 0.000 2.228 224 M HA 0.302 4.782 4.480 0.000 0.000 0.351 224 M C -1.710 174.400 176.300 -0.317 0.000 1.233 224 M CA 0.152 55.367 55.300 -0.142 0.000 1.129 224 M CB 0.098 32.685 32.600 -0.022 0.000 1.604 224 M HN 0.554 nan 8.290 nan 0.000 0.457 225 Y N 3.180 123.424 120.300 -0.093 0.000 2.576 225 Y HA 0.496 5.046 4.550 0.000 0.000 0.346 225 Y C -0.893 174.956 175.900 -0.086 0.000 1.018 225 Y CA -0.978 57.067 58.100 -0.091 0.000 1.050 225 Y CB 1.454 39.848 38.460 -0.109 0.000 1.280 225 Y HN 0.551 nan 8.280 nan 0.000 0.474 226 L N 4.819 126.089 121.223 0.077 0.000 2.276 226 L HA 0.509 4.849 4.340 0.000 0.000 0.286 226 L C -0.535 176.295 176.870 -0.068 0.000 1.061 226 L CA -0.614 54.217 54.840 -0.015 0.000 0.807 226 L CB 0.368 42.419 42.059 -0.013 0.000 1.177 226 L HN 0.504 nan 8.230 nan 0.000 0.429 227 I N 2.427 122.867 120.570 -0.217 0.000 2.646 227 I HA 0.494 4.664 4.170 0.000 0.000 0.299 227 I C -1.162 174.751 176.117 -0.340 0.000 1.036 227 I CA -0.690 60.446 61.300 -0.273 0.000 1.074 227 I CB 2.006 39.829 38.000 -0.295 0.000 1.258 227 I HN 0.813 nan 8.210 nan 0.000 0.430 228 Q N 6.253 125.936 119.800 -0.196 0.000 2.674 228 Q HA 0.430 4.770 4.340 0.000 0.000 0.249 228 Q C -2.223 173.735 176.000 -0.070 0.000 1.011 228 Q CA -1.676 54.055 55.803 -0.121 0.000 0.734 228 Q CB 1.795 30.501 28.738 -0.053 0.000 1.201 228 Q HN 0.482 nan 8.270 nan 0.000 0.498 229 P HA -0.130 nan 4.420 nan 0.000 0.216 229 P C -0.297 177.012 177.300 0.016 0.000 1.150 229 P CA 1.284 64.383 63.100 -0.000 0.000 0.843 229 P CB 0.321 32.061 31.700 0.067 0.000 0.787 230 D N -2.852 117.567 120.400 0.031 0.000 2.756 230 D HA 0.095 4.735 4.640 0.000 0.000 0.226 230 D C 0.731 177.048 176.300 0.027 0.000 1.186 230 D CA -0.209 53.808 54.000 0.028 0.000 0.845 230 D CB 1.657 42.480 40.800 0.039 0.000 1.610 230 D HN -0.167 nan 8.370 nan 0.000 0.465 231 S N 0.769 116.479 115.700 0.018 0.000 2.469 231 S HA -0.170 4.300 4.470 0.000 0.000 0.238 231 S C 1.616 176.231 174.600 0.024 0.000 0.998 231 S CA 1.568 59.779 58.200 0.017 0.000 0.957 231 S CB -0.210 62.997 63.200 0.011 0.000 0.764 231 S HN 0.395 nan 8.310 nan 0.000 0.514 232 S N 0.262 115.979 115.700 0.029 0.000 2.496 232 S HA 0.217 4.687 4.470 0.000 0.000 0.224 232 S C 0.506 175.133 174.600 0.044 0.000 0.996 232 S CA -0.184 58.035 58.200 0.032 0.000 0.927 232 S CB -0.426 62.792 63.200 0.030 0.000 0.774 232 S HN 0.309 nan 8.310 nan 0.000 0.524 233 V N 2.679 122.628 119.914 0.058 0.000 2.481 233 V HA 0.333 4.453 4.120 0.000 0.000 0.286 233 V C 0.284 176.436 176.094 0.096 0.000 1.042 233 V CA -1.020 61.333 62.300 0.088 0.000 0.928 233 V CB 1.444 33.346 31.823 0.131 0.000 0.986 233 V HN 0.351 nan 8.190 nan 0.000 0.462 234 K N 5.657 126.121 120.400 0.106 0.000 2.416 234 K HA 0.180 4.501 4.320 0.000 0.000 0.283 234 K C -2.376 174.324 176.600 0.166 0.000 1.037 234 K CA -1.269 55.082 56.287 0.106 0.000 0.995 234 K CB 0.648 33.200 32.500 0.087 0.000 0.938 234 K HN 0.376 nan 8.250 nan 0.000 0.475 235 P HA -0.041 nan 4.420 nan 0.000 0.265 235 P C -1.426 175.942 177.300 0.113 0.000 1.193 235 P CA 0.421 63.544 63.100 0.038 0.000 0.765 235 P CB 0.115 31.815 31.700 0.001 0.000 0.823 236 Y N -0.340 119.964 120.300 0.007 0.000 2.588 236 Y HA 0.660 5.210 4.550 0.000 0.000 0.343 236 Y C -0.270 175.632 175.900 0.004 0.000 1.065 236 Y CA -1.758 56.342 58.100 0.000 0.000 1.038 236 Y CB 1.265 39.722 38.460 -0.005 0.000 1.297 236 Y HN 0.102 nan 8.280 nan 0.000 0.467 237 R N 1.497 122.100 120.500 0.171 0.000 2.441 237 R HA 0.691 5.031 4.340 0.000 0.000 0.284 237 R C -1.258 175.111 176.300 0.115 0.000 1.070 237 R CA -0.795 55.349 56.100 0.074 0.000 1.047 237 R CB 1.671 31.987 30.300 0.026 0.000 1.016 237 R HN 0.649 nan 8.270 nan 0.000 0.477 238 V N 2.961 122.924 119.914 0.082 0.000 3.147 238 V HA 0.258 4.378 4.120 0.000 0.000 0.306 238 V C -1.729 174.480 176.094 0.193 0.000 1.209 238 V CA -0.895 61.496 62.300 0.153 0.000 1.023 238 V CB 2.169 34.103 31.823 0.185 0.000 1.059 238 V HN 0.707 nan 8.190 nan 0.000 0.435 239 Y N 3.784 124.202 120.300 0.196 0.000 2.336 239 Y HA 0.507 5.057 4.550 0.000 0.000 0.335 239 Y C 0.110 176.161 175.900 0.253 0.000 1.046 239 Y CA -0.066 58.171 58.100 0.230 0.000 1.198 239 Y CB 0.857 39.478 38.460 0.269 0.000 1.182 239 Y HN 0.695 nan 8.280 nan 0.000 0.502 240 c N 6.091 124.628 118.600 -0.105 0.000 2.273 240 c HA 0.200 4.770 4.570 0.000 0.000 0.328 240 c C -0.236 173.852 174.090 -0.004 0.000 1.275 240 c CA -0.974 55.363 56.329 0.014 0.000 1.704 240 c CB -0.052 42.405 42.510 -0.088 0.000 2.326 240 c HN 0.716 nan 8.230 nan 0.000 0.517 241 D N 3.795 124.343 120.400 0.247 0.000 2.380 241 D HA 0.232 4.872 4.640 0.000 0.000 0.230 241 D C 0.492 176.946 176.300 0.257 0.000 1.154 241 D CA -0.252 53.932 54.000 0.307 0.000 0.859 241 D CB 0.738 41.745 40.800 0.345 0.000 1.045 241 D HN 0.348 nan 8.370 nan 0.000 0.495 242 M N 2.969 122.667 119.600 0.164 0.000 2.383 242 M HA 0.152 4.632 4.480 0.000 0.000 0.247 242 M C 0.414 176.786 176.300 0.121 0.000 1.117 242 M CA 0.157 55.520 55.300 0.105 0.000 0.995 242 M CB -0.626 31.997 32.600 0.039 0.000 1.480 242 M HN 0.304 nan 8.290 nan 0.000 0.485 243 N N -0.588 118.208 118.700 0.162 0.000 2.503 243 N HA 0.047 4.787 4.740 0.000 0.000 0.210 243 N C -0.004 175.588 175.510 0.138 0.000 1.077 243 N CA 0.235 53.360 53.050 0.125 0.000 0.855 243 N CB 0.427 38.976 38.487 0.103 0.000 1.323 243 N HN 0.061 nan 8.380 nan 0.000 0.452 244 T N 1.702 116.359 114.554 0.171 0.000 2.867 244 T HA -0.009 4.341 4.350 0.000 0.000 0.297 244 T C 0.554 175.428 174.700 0.289 0.000 0.989 244 T CA 0.304 62.482 62.100 0.130 0.000 1.159 244 T CB 0.789 69.630 68.868 -0.044 0.000 0.928 244 T HN 0.238 nan 8.240 nan 0.000 0.538 245 E N 2.580 122.898 120.200 0.197 0.000 3.287 245 E HA -0.334 4.016 4.350 0.000 0.000 0.405 245 E C 0.550 177.269 176.600 0.198 0.000 1.541 245 E CA 1.743 58.282 56.400 0.232 0.000 1.405 245 E CB -0.835 29.102 29.700 0.395 0.000 1.576 245 E HN 0.722 nan 8.360 nan 0.000 0.474 246 N N 1.570 120.396 118.700 0.209 0.000 2.270 246 N HA 0.217 4.957 4.740 0.000 0.000 0.198 246 N C 0.611 176.123 175.510 0.003 0.000 1.117 246 N CA 1.094 54.176 53.050 0.053 0.000 0.845 246 N CB 0.873 39.340 38.487 -0.032 0.000 0.980 246 N HN 0.631 nan 8.380 nan 0.000 0.486 247 G N 0.359 109.231 108.800 0.119 0.000 2.752 247 G HA2 0.018 3.978 3.960 0.000 0.000 0.234 247 G HA3 0.018 3.978 3.960 0.000 0.000 0.234 247 G C 0.575 175.327 174.900 -0.247 0.000 1.367 247 G CA 0.105 45.247 45.100 0.070 0.000 0.879 247 G HN 0.853 nan 8.290 nan 0.000 0.563 248 G N -2.489 106.211 108.800 -0.166 0.000 2.136 248 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 248 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 248 G C 0.320 175.071 174.900 -0.248 0.000 0.989 248 G CA 0.930 45.885 45.100 -0.243 0.000 0.682 248 G HN 1.498 nan 8.290 nan 0.000 0.522 249 W N 0.971 122.283 121.300 0.020 0.000 2.335 249 W HA 0.555 5.215 4.660 0.000 0.000 0.306 249 W C 0.615 177.168 176.519 0.057 0.000 1.216 249 W CA -0.434 56.939 57.345 0.047 0.000 1.237 249 W CB 1.011 30.504 29.460 0.055 0.000 1.243 249 W HN 0.040 nan 8.180 nan 0.000 0.493 250 T N 3.596 118.326 114.554 0.292 0.000 2.723 250 T HA 0.213 4.564 4.350 0.000 0.000 0.297 250 T C 0.090 174.945 174.700 0.258 0.000 0.925 250 T CA -0.610 61.629 62.100 0.231 0.000 1.030 250 T CB 0.328 69.293 68.868 0.161 0.000 0.905 250 T HN 0.067 nan 8.240 nan 0.000 0.502 251 V N 6.027 126.109 119.914 0.280 0.000 2.479 251 V HA 0.129 4.249 4.120 0.000 0.000 0.281 251 V C 1.463 177.613 176.094 0.094 0.000 1.031 251 V CA 0.092 62.508 62.300 0.193 0.000 1.038 251 V CB 0.068 32.052 31.823 0.267 0.000 0.981 251 V HN 0.909 nan 8.190 nan 0.000 0.478 252 I N 0.785 121.317 120.570 -0.064 0.000 4.035 252 I HA 0.394 4.564 4.170 0.000 0.000 0.321 252 I C 0.602 176.439 176.117 -0.466 0.000 1.289 252 I CA 0.527 61.692 61.300 -0.226 0.000 1.236 252 I CB 0.496 38.389 38.000 -0.178 0.000 1.076 252 I HN 0.554 nan 8.210 nan 0.000 0.418 253 Q N 1.995 121.596 119.800 -0.333 0.000 2.320 253 Q HA 0.408 4.748 4.340 0.000 0.000 0.272 253 Q C -2.082 173.808 176.000 -0.184 0.000 1.023 253 Q CA -0.379 55.331 55.803 -0.154 0.000 0.855 253 Q CB 2.645 31.534 28.738 0.252 0.000 1.367 253 Q HN 0.404 nan 8.270 nan 0.000 0.406 254 N N 1.793 120.397 118.700 -0.161 0.000 2.406 254 N HA 0.488 5.228 4.740 0.000 0.000 0.283 254 N C -1.836 173.636 175.510 -0.063 0.000 1.074 254 N CA -0.366 52.614 53.050 -0.117 0.000 0.916 254 N CB 1.274 39.679 38.487 -0.136 0.000 1.639 254 N HN 0.436 nan 8.380 nan 0.000 0.485 255 R N 1.981 122.423 120.500 -0.096 0.000 2.686 255 R HA 0.420 4.760 4.340 0.000 0.000 0.283 255 R C -0.227 176.030 176.300 -0.071 0.000 0.978 255 R CA -0.450 55.587 56.100 -0.105 0.000 0.897 255 R CB 1.651 31.885 30.300 -0.110 0.000 1.192 255 R HN 0.905 nan 8.270 nan 0.000 0.457 256 Q N -0.551 119.170 119.800 -0.130 0.000 1.812 256 Q HA 0.072 4.413 4.340 0.000 0.000 0.196 256 Q C -0.452 175.432 176.000 -0.193 0.000 0.679 256 Q CA 0.129 55.859 55.803 -0.120 0.000 0.793 256 Q CB 0.635 29.314 28.738 -0.099 0.000 1.215 256 Q HN 0.541 nan 8.270 nan 0.000 0.412 257 D N -0.694 119.443 120.400 -0.437 0.000 2.489 257 D HA 0.142 4.782 4.640 0.000 0.000 0.343 257 D C 1.021 177.012 176.300 -0.515 0.000 1.295 257 D CA 0.477 54.291 54.000 -0.310 0.000 0.908 257 D CB -0.049 40.747 40.800 -0.007 0.000 1.382 257 D HN 0.365 nan 8.370 nan 0.000 0.468 258 G N 1.126 109.299 108.800 -1.045 0.000 2.179 258 G HA2 -0.345 3.616 3.960 0.000 0.000 0.257 258 G HA3 -0.345 3.616 3.960 0.000 0.000 0.257 258 G C 1.059 175.910 174.900 -0.083 0.000 1.010 258 G CA 1.052 45.840 45.100 -0.520 0.000 0.736 258 G HN 0.923 nan 8.290 nan 0.000 0.513 259 S N -2.125 113.546 115.700 -0.049 0.000 2.561 259 S HA 0.442 4.912 4.470 0.000 0.000 0.225 259 S C 0.746 175.401 174.600 0.091 0.000 0.977 259 S CA 0.808 59.028 58.200 0.034 0.000 0.926 259 S CB 0.675 63.894 63.200 0.032 0.000 0.769 259 S HN 0.914 nan 8.310 nan 0.000 0.533 260 V N 1.970 121.983 119.914 0.165 0.000 2.656 260 V HA 0.400 4.520 4.120 0.000 0.000 0.307 260 V C -0.946 175.330 176.094 0.304 0.000 1.051 260 V CA -1.030 61.411 62.300 0.236 0.000 0.893 260 V CB 1.873 33.890 31.823 0.324 0.000 0.999 260 V HN 0.225 nan 8.190 nan 0.000 0.426 261 D N 2.519 123.007 120.400 0.146 0.000 2.339 261 D HA 0.212 4.852 4.640 0.000 0.000 0.256 261 D C 0.114 176.414 176.300 0.000 0.000 1.214 261 D CA 0.143 54.199 54.000 0.093 0.000 0.877 261 D CB 0.800 41.588 40.800 -0.019 0.000 1.111 261 D HN 0.365 nan 8.370 nan 0.000 0.478 262 F N 1.365 121.349 119.950 0.057 0.000 2.727 262 F HA 0.272 4.799 4.527 0.000 0.000 0.302 262 F C 1.973 177.847 175.800 0.123 0.000 1.097 262 F CA -0.252 57.825 58.000 0.128 0.000 1.330 262 F CB 0.654 39.834 39.000 0.299 0.000 1.084 262 F HN 0.454 nan 8.300 nan 0.000 0.578 263 G N 2.146 111.060 108.800 0.191 0.000 2.985 263 G HA2 0.336 4.296 3.960 0.000 0.000 0.282 263 G HA3 0.336 4.296 3.960 0.000 0.000 0.282 263 G C 0.249 175.305 174.900 0.260 0.000 0.791 263 G CA -0.318 44.912 45.100 0.218 0.000 1.934 263 G HN 0.083 nan 8.290 nan 0.000 0.563 264 R N 0.697 121.375 120.500 0.298 0.000 2.912 264 R HA 0.455 4.795 4.340 0.000 0.000 0.262 264 R C -0.086 176.338 176.300 0.207 0.000 1.057 264 R CA -0.936 55.228 56.100 0.106 0.000 0.981 264 R CB 2.224 32.222 30.300 -0.503 0.000 1.201 264 R HN 0.241 nan 8.270 nan 0.000 0.484 265 K N 0.228 120.630 120.400 0.004 0.000 2.488 265 K HA 0.092 4.412 4.320 0.000 0.000 0.255 265 K C 0.962 177.689 176.600 0.210 0.000 1.036 265 K CA -0.552 55.693 56.287 -0.071 0.000 0.990 265 K CB 0.595 33.006 32.500 -0.148 0.000 1.304 265 K HN 0.522 nan 8.250 nan 0.000 0.505 266 W N 1.534 122.856 121.300 0.037 0.000 2.354 266 W HA -0.249 4.411 4.660 0.000 0.000 0.315 266 W C 1.419 178.039 176.519 0.168 0.000 1.206 266 W CA 2.190 59.621 57.345 0.143 0.000 1.290 266 W CB -0.215 29.305 29.460 0.099 0.000 1.152 266 W HN 0.713 nan 8.180 nan 0.000 0.489 267 D N -0.477 120.073 120.400 0.249 0.000 2.104 267 D HA -0.168 4.472 4.640 0.000 0.000 0.194 267 D C -0.734 175.597 176.300 0.053 0.000 0.994 267 D CA 1.994 56.073 54.000 0.132 0.000 0.830 267 D CB -1.238 39.648 40.800 0.143 0.000 0.959 267 D HN 0.002 nan 8.370 nan 0.000 0.452 268 P HA -0.150 nan 4.420 nan 0.000 0.216 268 P C 0.911 178.282 177.300 0.118 0.000 1.153 268 P CA 1.208 64.321 63.100 0.023 0.000 0.858 268 P CB -0.153 31.453 31.700 -0.156 0.000 0.789 269 Y N 0.085 120.419 120.300 0.055 0.000 2.293 269 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 269 Y C 2.572 178.364 175.900 -0.180 0.000 1.137 269 Y CA 1.431 59.528 58.100 -0.005 0.000 1.202 269 Y CB -0.548 37.798 38.460 -0.190 0.000 0.990 269 Y HN -0.104 nan 8.280 nan 0.000 0.537 270 K N -0.133 120.148 120.400 -0.198 0.000 2.026 270 K HA -0.218 4.102 4.320 0.000 0.000 0.208 270 K C 1.771 178.305 176.600 -0.111 0.000 1.048 270 K CA 1.692 57.823 56.287 -0.261 0.000 0.929 270 K CB 0.019 32.416 32.500 -0.171 0.000 0.713 270 K HN 0.217 nan 8.250 nan 0.000 0.439 271 Q N -0.318 119.465 119.800 -0.027 0.000 2.269 271 Q HA 0.133 4.474 4.340 0.000 0.000 0.201 271 Q C 0.640 176.618 176.000 -0.037 0.000 0.946 271 Q CA 0.979 56.767 55.803 -0.025 0.000 0.877 271 Q CB 0.635 29.378 28.738 0.009 0.000 0.963 271 Q HN 0.537 nan 8.270 nan 0.000 0.472 272 G N 1.239 110.060 108.800 0.036 0.000 2.650 272 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 272 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 272 G C -0.775 174.180 174.900 0.091 0.000 1.205 272 G CA -0.411 44.692 45.100 0.005 0.000 0.781 272 G HN 0.231 nan 8.290 nan 0.000 0.648 273 F N -0.714 119.223 119.950 -0.022 0.000 2.711 273 F HA 0.935 5.462 4.527 0.000 0.000 0.313 273 F C 0.728 176.502 175.800 -0.042 0.000 1.141 273 F CA -0.143 57.802 58.000 -0.091 0.000 0.941 273 F CB 1.123 39.990 39.000 -0.221 0.000 1.349 273 F HN 2.538 nan 8.300 nan 0.000 0.464 274 G N 1.340 110.267 108.800 0.211 0.000 2.627 274 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 274 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 274 G C -1.899 173.053 174.900 0.087 0.000 1.331 274 G CA -0.745 44.454 45.100 0.164 0.000 0.891 274 G HN 0.987 nan 8.290 nan 0.000 0.539 275 N N 0.370 119.132 118.700 0.104 0.000 2.444 275 N HA 0.383 5.123 4.740 0.000 0.000 0.262 275 N C 1.503 176.954 175.510 -0.097 0.000 0.974 275 N CA -0.064 52.993 53.050 0.012 0.000 0.933 275 N CB 1.886 40.400 38.487 0.045 0.000 1.137 275 N HN 0.401 nan 8.380 nan 0.000 0.498 276 V N 1.170 120.887 119.914 -0.329 0.000 2.295 276 V HA -0.048 4.073 4.120 0.000 0.000 0.246 276 V C 1.007 177.007 176.094 -0.156 0.000 1.049 276 V CA 1.668 63.574 62.300 -0.656 0.000 1.024 276 V CB -0.399 31.115 31.823 -0.514 0.000 0.648 276 V HN 0.821 nan 8.190 nan 0.000 0.447 277 A N -0.921 121.883 122.820 -0.027 0.000 2.612 277 A HA 0.692 5.012 4.320 0.000 0.000 0.293 277 A C -0.380 177.230 177.584 0.043 0.000 1.075 277 A CA 0.163 52.252 52.037 0.086 0.000 0.680 277 A CB 1.601 20.727 19.000 0.210 0.000 1.279 277 A HN 0.290 nan 8.150 nan 0.000 0.411 278 T N -1.071 113.511 114.554 0.046 0.000 2.906 278 T HA 0.639 4.989 4.350 0.000 0.000 0.295 278 T C -0.434 174.265 174.700 -0.003 0.000 1.075 278 T CA -0.877 61.231 62.100 0.013 0.000 1.005 278 T CB 1.034 69.903 68.868 0.002 0.000 1.136 278 T HN 0.567 nan 8.240 nan 0.000 0.498 279 N N 1.100 119.777 118.700 -0.037 0.000 2.513 279 N HA 0.406 5.146 4.740 0.000 0.000 0.268 279 N C -0.115 175.337 175.510 -0.097 0.000 1.180 279 N CA -0.113 52.883 53.050 -0.091 0.000 0.948 279 N CB 0.971 39.403 38.487 -0.091 0.000 1.083 279 N HN 0.770 nan 8.380 nan 0.000 0.455 280 T N 0.702 115.162 114.554 -0.156 0.000 2.907 280 T HA 0.247 4.597 4.350 0.000 0.000 0.284 280 T C 0.394 175.019 174.700 -0.126 0.000 1.004 280 T CA -0.303 61.726 62.100 -0.118 0.000 1.063 280 T CB 0.337 69.145 68.868 -0.100 0.000 0.992 280 T HN 0.806 nan 8.240 nan 0.000 0.483 281 D N 3.690 124.045 120.400 -0.075 0.000 4.092 281 D HA -0.240 4.400 4.640 0.000 0.000 0.241 281 D C 0.794 177.052 176.300 -0.070 0.000 0.686 281 D CA 1.914 55.878 54.000 -0.060 0.000 0.904 281 D CB -1.377 39.395 40.800 -0.046 0.000 0.399 281 D HN 0.908 nan 8.370 nan 0.000 0.335 282 G N -0.988 107.770 108.800 -0.071 0.000 4.975 282 G HA2 0.428 4.388 3.960 0.000 0.000 0.312 282 G HA3 0.428 4.388 3.960 0.000 0.000 0.312 282 G C -0.540 174.305 174.900 -0.091 0.000 1.425 282 G CA -0.659 44.400 45.100 -0.068 0.000 1.076 282 G HN 0.260 nan 8.290 nan 0.000 0.586 283 K N 0.600 120.900 120.400 -0.167 0.000 2.156 283 K HA 0.196 4.516 4.320 0.000 0.000 0.254 283 K C 0.692 177.159 176.600 -0.222 0.000 0.950 283 K CA -0.770 55.362 56.287 -0.259 0.000 0.849 283 K CB 1.919 34.046 32.500 -0.622 0.000 1.100 283 K HN 0.509 nan 8.250 nan 0.000 0.434 284 N N 1.152 119.793 118.700 -0.099 0.000 2.362 284 N HA -0.041 4.699 4.740 0.000 0.000 0.204 284 N C -0.455 175.085 175.510 0.050 0.000 1.166 284 N CA -0.087 52.955 53.050 -0.013 0.000 0.831 284 N CB -0.161 38.350 38.487 0.040 0.000 1.008 284 N HN 0.494 nan 8.380 nan 0.000 0.472 285 Y N -2.376 117.904 120.300 -0.034 0.000 2.588 285 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 285 Y C -1.078 174.802 175.900 -0.033 0.000 1.065 285 Y CA -1.778 56.292 58.100 -0.051 0.000 1.038 285 Y CB 0.745 39.157 38.460 -0.081 0.000 1.297 285 Y HN -0.156 nan 8.280 nan 0.000 0.467 286 c N 2.780 121.454 118.600 0.123 0.000 2.116 286 c HA 0.490 5.060 4.570 0.000 0.000 0.367 286 c C 1.477 175.697 174.090 0.216 0.000 1.039 286 c CA 0.175 56.552 56.329 0.080 0.000 1.465 286 c CB -0.722 41.829 42.510 0.068 0.000 1.783 286 c HN 1.127 nan 8.230 nan 0.000 0.470 287 G N 2.122 111.046 108.800 0.207 0.000 3.042 287 G HA2 0.209 4.169 3.960 0.000 0.000 0.212 287 G HA3 0.209 4.169 3.960 0.000 0.000 0.212 287 G C 0.382 175.521 174.900 0.398 0.000 1.166 287 G CA 0.186 45.494 45.100 0.347 0.000 0.767 287 G HN 0.625 nan 8.290 nan 0.000 0.546 288 L N 1.832 123.207 121.223 0.254 0.000 2.317 288 L HA 0.398 4.738 4.340 0.000 0.000 0.281 288 L C -2.184 174.672 176.870 -0.023 0.000 1.024 288 L CA -2.305 52.600 54.840 0.109 0.000 0.810 288 L CB 2.383 44.458 42.059 0.027 0.000 1.240 288 L HN -0.112 nan 8.230 nan 0.000 0.427 289 P HA 0.170 nan 4.420 nan 0.000 0.277 289 P C -0.297 176.932 177.300 -0.118 0.000 1.240 289 P CA -0.166 62.630 63.100 -0.507 0.000 0.798 289 P CB 1.318 32.509 31.700 -0.849 0.000 0.979 290 G N 1.278 110.097 108.800 0.032 0.000 2.531 290 G HA2 0.265 4.226 3.960 0.000 0.000 0.313 290 G HA3 0.265 4.226 3.960 0.000 0.000 0.313 290 G C -0.692 174.330 174.900 0.203 0.000 1.238 290 G CA -0.643 44.513 45.100 0.093 0.000 0.994 290 G HN 0.452 nan 8.290 nan 0.000 0.493 291 E N -0.100 120.220 120.200 0.199 0.000 2.259 291 E HA 0.396 4.747 4.350 0.000 0.000 0.281 291 E C -1.147 175.715 176.600 0.436 0.000 1.037 291 E CA 0.136 56.708 56.400 0.286 0.000 0.854 291 E CB 1.035 30.900 29.700 0.275 0.000 1.051 291 E HN 0.484 nan 8.360 nan 0.000 0.409 292 Y N 0.617 121.066 120.300 0.248 0.000 2.689 292 Y HA 0.469 5.020 4.550 0.000 0.000 0.333 292 Y C -1.931 174.009 175.900 0.067 0.000 1.208 292 Y CA -1.495 56.626 58.100 0.036 0.000 1.055 292 Y CB 1.059 39.490 38.460 -0.048 0.000 1.304 292 Y HN 0.559 nan 8.280 nan 0.000 0.455 293 W N 5.386 126.308 121.300 -0.630 0.000 2.538 293 W HA 0.384 5.044 4.660 0.000 0.000 0.322 293 W C -0.389 175.948 176.519 -0.304 0.000 1.028 293 W CA -1.029 55.962 57.345 -0.590 0.000 1.228 293 W CB 2.270 31.052 29.460 -1.130 0.000 1.356 293 W HN 0.903 nan 8.180 nan 0.000 0.452 294 L N 5.448 126.314 121.223 -0.595 0.000 2.083 294 L HA 0.167 4.507 4.340 0.000 0.000 0.209 294 L C 0.844 177.478 176.870 -0.393 0.000 1.083 294 L CA 2.680 57.355 54.840 -0.275 0.000 0.752 294 L CB -0.687 41.253 42.059 -0.198 0.000 0.899 294 L HN 0.684 nan 8.230 nan 0.000 0.433 295 G N -1.577 106.814 108.800 -0.682 0.000 2.764 295 G HA2 -0.186 3.774 3.960 0.000 0.000 0.678 295 G HA3 -0.186 3.774 3.960 0.000 0.000 0.678 295 G C -0.026 174.669 174.900 -0.340 0.000 1.341 295 G CA -0.042 44.880 45.100 -0.295 0.000 0.836 295 G HN 0.261 nan 8.290 nan 0.000 0.632 296 N N 0.225 118.729 118.700 -0.326 0.000 2.188 296 N HA -0.105 4.635 4.740 0.000 0.000 0.184 296 N C 1.502 176.737 175.510 -0.458 0.000 1.018 296 N CA 1.201 53.846 53.050 -0.675 0.000 0.858 296 N CB 0.043 37.493 38.487 -1.727 0.000 0.989 296 N HN 0.560 nan 8.380 nan 0.000 0.426 297 D N 1.015 121.269 120.400 -0.245 0.000 2.123 297 D HA -0.120 4.520 4.640 0.000 0.000 0.196 297 D C 1.681 177.945 176.300 -0.060 0.000 0.992 297 D CA 1.230 55.228 54.000 -0.004 0.000 0.833 297 D CB -0.009 40.799 40.800 0.013 0.000 0.954 297 D HN 0.254 nan 8.370 nan 0.000 0.455 298 K N -0.037 120.262 120.400 -0.168 0.000 2.062 298 K HA 0.033 4.353 4.320 0.000 0.000 0.205 298 K C 2.310 178.862 176.600 -0.080 0.000 1.051 298 K CA 0.427 56.608 56.287 -0.177 0.000 0.941 298 K CB 0.048 32.307 32.500 -0.400 0.000 0.719 298 K HN 0.121 nan 8.250 nan 0.000 0.440 299 I N 0.575 121.065 120.570 -0.132 0.000 2.226 299 I HA -0.305 3.866 4.170 0.000 0.000 0.245 299 I C 2.610 178.706 176.117 -0.035 0.000 1.100 299 I CA 1.034 62.288 61.300 -0.077 0.000 1.374 299 I CB -0.310 37.618 38.000 -0.120 0.000 1.057 299 I HN 0.159 nan 8.210 nan 0.000 0.413 300 S N 0.205 115.898 115.700 -0.012 0.000 2.359 300 S HA -0.282 4.188 4.470 0.000 0.000 0.224 300 S C 2.149 176.757 174.600 0.013 0.000 1.035 300 S CA 1.633 59.853 58.200 0.032 0.000 1.018 300 S CB -0.318 62.982 63.200 0.166 0.000 0.876 300 S HN 0.405 nan 8.310 nan 0.000 0.448 301 Q N 0.598 120.415 119.800 0.029 0.000 2.096 301 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 301 Q C 2.240 178.259 176.000 0.030 0.000 0.982 301 Q CA 1.693 57.517 55.803 0.036 0.000 0.850 301 Q CB -0.524 28.246 28.738 0.053 0.000 0.901 301 Q HN 0.652 nan 8.270 nan 0.000 0.422 302 L N 0.276 121.522 121.223 0.039 0.000 2.056 302 L HA -0.160 4.180 4.340 0.000 0.000 0.207 302 L C 2.672 179.546 176.870 0.008 0.000 1.078 302 L CA 1.792 56.659 54.840 0.045 0.000 0.749 302 L CB -0.761 41.347 42.059 0.081 0.000 0.901 302 L HN 0.340 nan 8.230 nan 0.000 0.433 303 T N -2.976 111.555 114.554 -0.038 0.000 2.962 303 T HA -0.161 4.189 4.350 0.000 0.000 0.270 303 T C 1.873 176.519 174.700 -0.090 0.000 1.088 303 T CA 0.731 62.769 62.100 -0.104 0.000 1.127 303 T CB -0.200 68.478 68.868 -0.317 0.000 0.883 303 T HN 0.255 nan 8.240 nan 0.000 0.493 304 R N -0.285 120.179 120.500 -0.059 0.000 2.317 304 R HA 0.396 4.736 4.340 0.000 0.000 0.208 304 R C 2.178 178.463 176.300 -0.026 0.000 0.914 304 R CA 0.038 56.112 56.100 -0.044 0.000 1.060 304 R CB -0.171 30.114 30.300 -0.026 0.000 1.015 304 R HN 0.429 nan 8.270 nan 0.000 0.498 305 M N -0.413 119.176 119.600 -0.019 0.000 2.296 305 M HA 0.019 4.499 4.480 0.000 0.000 0.265 305 M C 0.917 177.201 176.300 -0.026 0.000 1.064 305 M CA 1.025 56.317 55.300 -0.014 0.000 1.109 305 M CB 0.320 32.917 32.600 -0.006 0.000 1.396 305 M HN 0.224 nan 8.290 nan 0.000 0.430 306 G N -0.588 108.190 108.800 -0.038 0.000 2.349 306 G HA2 0.292 4.252 3.960 0.000 0.000 0.294 306 G HA3 0.292 4.252 3.960 0.000 0.000 0.294 306 G C -3.103 171.766 174.900 -0.052 0.000 1.380 306 G CA -1.034 44.036 45.100 -0.050 0.000 0.811 306 G HN -0.157 nan 8.290 nan 0.000 0.519 307 P HA 0.289 nan 4.420 nan 0.000 0.263 307 P C -0.427 176.879 177.300 0.010 0.000 1.195 307 P CA 0.566 63.646 63.100 -0.034 0.000 0.762 307 P CB 0.749 32.444 31.700 -0.007 0.000 0.799 308 T N 2.651 117.228 114.554 0.038 0.000 2.861 308 T HA 0.366 4.716 4.350 0.000 0.000 0.287 308 T C -0.019 174.821 174.700 0.234 0.000 1.003 308 T CA -0.711 61.464 62.100 0.124 0.000 0.977 308 T CB 1.565 70.495 68.868 0.102 0.000 0.996 308 T HN 0.421 nan 8.240 nan 0.000 0.448 309 E N 2.035 122.436 120.200 0.335 0.000 2.232 309 E HA 0.775 5.125 4.350 0.000 0.000 0.265 309 E C -1.187 175.662 176.600 0.415 0.000 1.001 309 E CA -1.135 55.521 56.400 0.427 0.000 0.870 309 E CB 1.580 31.649 29.700 0.616 0.000 1.175 309 E HN 0.334 nan 8.360 nan 0.000 0.407 310 L N 1.730 123.117 121.223 0.274 0.000 2.410 310 L HA 0.453 4.793 4.340 0.000 0.000 0.270 310 L C -1.984 174.747 176.870 -0.231 0.000 0.983 310 L CA -0.921 53.928 54.840 0.016 0.000 0.822 310 L CB 1.937 43.783 42.059 -0.354 0.000 1.285 310 L HN 0.654 nan 8.230 nan 0.000 0.409 311 L N 6.334 127.321 121.223 -0.394 0.000 2.319 311 L HA 0.639 4.980 4.340 0.000 0.000 0.281 311 L C -1.225 175.402 176.870 -0.405 0.000 1.005 311 L CA -0.072 54.382 54.840 -0.643 0.000 0.828 311 L CB 1.201 42.564 42.059 -1.159 0.000 1.227 311 L HN 0.567 nan 8.230 nan 0.000 0.415 312 I N 4.710 125.108 120.570 -0.286 0.000 2.339 312 I HA 0.402 4.572 4.170 0.000 0.000 0.290 312 I C -0.316 175.596 176.117 -0.342 0.000 0.994 312 I CA -0.417 60.737 61.300 -0.245 0.000 1.191 312 I CB 1.342 39.255 38.000 -0.145 0.000 1.343 312 I HN 0.603 nan 8.210 nan 0.000 0.458 313 E N 7.813 127.826 120.200 -0.312 0.000 2.256 313 E HA 0.716 5.066 4.350 0.000 0.000 0.267 313 E C -0.814 175.626 176.600 -0.266 0.000 0.892 313 E CA -0.903 55.307 56.400 -0.316 0.000 0.775 313 E CB 2.731 32.264 29.700 -0.279 0.000 1.207 313 E HN 0.528 nan 8.360 nan 0.000 0.420 314 M N 0.052 119.487 119.600 -0.276 0.000 2.569 314 M HA 0.625 5.105 4.480 0.000 0.000 0.279 314 M C -1.499 174.758 176.300 -0.071 0.000 1.253 314 M CA -0.794 54.420 55.300 -0.142 0.000 0.867 314 M CB 2.765 35.317 32.600 -0.080 0.000 1.727 314 M HN 0.489 nan 8.290 nan 0.000 0.467 315 E N 1.627 121.866 120.200 0.065 0.000 2.308 315 E HA 0.355 4.706 4.350 0.000 0.000 0.275 315 E C -1.785 174.908 176.600 0.155 0.000 0.890 315 E CA -0.575 55.894 56.400 0.114 0.000 0.754 315 E CB 2.374 32.050 29.700 -0.040 0.000 1.207 315 E HN 0.819 nan 8.360 nan 0.000 0.426 316 D N 1.722 122.281 120.400 0.265 0.000 2.478 316 D HA 0.082 4.722 4.640 0.000 0.000 0.274 316 D C 0.387 176.700 176.300 0.022 0.000 1.234 316 D CA -0.296 53.832 54.000 0.213 0.000 1.069 316 D CB 0.185 41.058 40.800 0.121 0.000 1.113 316 D HN 0.540 nan 8.370 nan 0.000 0.571 317 W N -1.054 120.318 121.300 0.120 0.000 3.047 317 W HA 0.193 4.853 4.660 0.000 0.000 0.250 317 W C 1.390 177.925 176.519 0.027 0.000 1.314 317 W CA -0.212 57.138 57.345 0.007 0.000 1.540 317 W CB 0.194 29.610 29.460 -0.074 0.000 1.127 317 W HN 0.146 nan 8.180 nan 0.000 0.679 318 K N -0.361 120.161 120.400 0.202 0.000 2.367 318 K HA 0.289 4.609 4.320 0.000 0.000 0.194 318 K C 1.591 178.241 176.600 0.083 0.000 1.027 318 K CA 0.765 57.129 56.287 0.127 0.000 1.075 318 K CB 0.333 32.895 32.500 0.103 0.000 0.845 318 K HN 0.121 nan 8.250 nan 0.000 0.529 319 G N 1.471 110.312 108.800 0.068 0.000 2.176 319 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 319 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 319 G C -0.243 174.697 174.900 0.067 0.000 0.986 319 G CA -0.149 44.974 45.100 0.040 0.000 0.643 319 G HN 0.254 nan 8.290 nan 0.000 0.522 320 D N 1.401 121.878 120.400 0.128 0.000 2.362 320 D HA 0.500 5.140 4.640 0.000 0.000 0.242 320 D C 0.652 177.094 176.300 0.236 0.000 1.132 320 D CA 0.629 54.740 54.000 0.184 0.000 0.907 320 D CB 0.859 41.822 40.800 0.270 0.000 1.195 320 D HN 0.671 nan 8.370 nan 0.000 0.429 321 K N -1.191 119.250 120.400 0.068 0.000 2.532 321 K HA 0.676 4.996 4.320 0.000 0.000 0.265 321 K C -0.863 175.445 176.600 -0.486 0.000 0.948 321 K CA -0.975 55.209 56.287 -0.170 0.000 0.842 321 K CB 2.032 34.450 32.500 -0.138 0.000 1.392 321 K HN 0.244 nan 8.250 nan 0.000 0.436 322 V N -2.336 117.094 119.914 -0.807 0.000 3.182 322 V HA 0.736 4.856 4.120 0.000 0.000 0.308 322 V C -1.358 174.381 176.094 -0.591 0.000 1.240 322 V CA -1.075 60.753 62.300 -0.787 0.000 1.063 322 V CB 1.836 32.911 31.823 -1.247 0.000 1.076 322 V HN 1.036 nan 8.190 nan 0.000 0.446 323 K N 0.987 121.103 120.400 -0.474 0.000 2.512 323 K HA 0.948 5.268 4.320 0.000 0.000 0.263 323 K C -1.124 175.271 176.600 -0.342 0.000 0.966 323 K CA -0.512 55.535 56.287 -0.399 0.000 0.851 323 K CB 2.547 34.869 32.500 -0.297 0.000 1.395 323 K HN 1.588 nan 8.250 nan 0.000 0.440 324 A N 2.136 124.770 122.820 -0.311 0.000 2.375 324 A HA 0.342 4.662 4.320 0.000 0.000 0.291 324 A C -1.627 175.845 177.584 -0.187 0.000 1.160 324 A CA -0.668 51.281 52.037 -0.147 0.000 0.747 324 A CB 0.587 19.634 19.000 0.077 0.000 1.170 324 A HN 0.716 nan 8.150 nan 0.000 0.458 325 H N 2.135 120.964 119.070 -0.403 0.000 2.488 325 H HA 0.471 5.027 4.556 0.000 0.000 0.322 325 H C -1.708 173.400 175.328 -0.366 0.000 1.078 325 H CA -0.066 55.819 56.048 -0.272 0.000 1.260 325 H CB 0.784 30.416 29.762 -0.217 0.000 1.425 325 H HN 0.598 nan 8.280 nan 0.000 0.471 326 Y N 2.898 123.325 120.300 0.212 0.000 2.464 326 Y HA 0.197 4.747 4.550 0.000 0.000 0.326 326 Y C 1.491 177.562 175.900 0.284 0.000 0.969 326 Y CA -0.385 57.857 58.100 0.236 0.000 1.270 326 Y CB 1.845 40.398 38.460 0.155 0.000 1.103 326 Y HN 0.861 nan 8.280 nan 0.000 0.491 327 G N 2.302 111.322 108.800 0.367 0.000 2.485 327 G HA2 -0.037 3.923 3.960 0.000 0.000 0.221 327 G HA3 -0.037 3.923 3.960 0.000 0.000 0.221 327 G C 0.692 175.597 174.900 0.008 0.000 1.115 327 G CA 0.809 46.071 45.100 0.271 0.000 0.751 327 G HN 0.784 nan 8.290 nan 0.000 0.567 328 G N -1.122 107.715 108.800 0.060 0.000 2.590 328 G HA2 0.527 4.487 3.960 0.000 0.000 0.310 328 G HA3 0.527 4.487 3.960 0.000 0.000 0.310 328 G C -1.914 173.101 174.900 0.192 0.000 1.347 328 G CA -0.706 44.396 45.100 0.005 0.000 0.963 328 G HN 0.186 nan 8.290 nan 0.000 0.494 329 F N 1.902 121.836 119.950 -0.027 0.000 2.605 329 F HA 0.688 5.215 4.527 0.000 0.000 0.320 329 F C -0.780 174.982 175.800 -0.063 0.000 1.159 329 F CA -0.632 57.339 58.000 -0.049 0.000 0.999 329 F CB 2.046 41.046 39.000 0.000 0.000 1.258 329 F HN 0.494 nan 8.300 nan 0.000 0.464 330 T N 5.119 119.311 114.554 -0.603 0.000 2.912 330 T HA 0.703 5.053 4.350 0.000 0.000 0.299 330 T C -1.527 172.786 174.700 -0.645 0.000 1.052 330 T CA -0.756 61.000 62.100 -0.573 0.000 0.996 330 T CB 2.062 70.775 68.868 -0.259 0.000 1.070 330 T HN 0.381 nan 8.240 nan 0.000 0.465 331 V N 3.427 123.060 119.914 -0.467 0.000 2.482 331 V HA 0.363 4.483 4.120 0.000 0.000 0.295 331 V C -0.277 175.816 176.094 -0.002 0.000 1.026 331 V CA -0.963 61.219 62.300 -0.196 0.000 0.856 331 V CB 1.738 33.501 31.823 -0.101 0.000 1.001 331 V HN 0.767 nan 8.190 nan 0.000 0.424 332 Q N 2.728 122.579 119.800 0.086 0.000 2.414 332 Q HA 0.289 4.629 4.340 0.000 0.000 0.206 332 Q C 0.239 176.348 176.000 0.181 0.000 1.058 332 Q CA -0.272 55.594 55.803 0.104 0.000 1.025 332 Q CB 0.724 29.520 28.738 0.097 0.000 1.196 332 Q HN 0.928 nan 8.270 nan 0.000 0.586 333 N N -1.048 117.705 118.700 0.087 0.000 2.374 333 N HA -0.033 4.707 4.740 0.000 0.000 0.284 333 N C 0.713 176.034 175.510 -0.315 0.000 1.280 333 N CA -0.260 52.813 53.050 0.037 0.000 0.963 333 N CB 0.354 38.863 38.487 0.036 0.000 1.141 333 N HN 0.617 nan 8.380 nan 0.000 0.565 334 E N -0.868 119.055 120.200 -0.461 0.000 2.077 334 E HA -0.191 4.159 4.350 0.000 0.000 0.193 334 E C 1.757 178.206 176.600 -0.251 0.000 0.989 334 E CA 1.341 57.347 56.400 -0.657 0.000 0.800 334 E CB -0.398 29.197 29.700 -0.174 0.000 0.746 334 E HN 0.664 nan 8.360 nan 0.000 0.452 335 A N 1.134 123.879 122.820 -0.124 0.000 2.032 335 A HA -0.183 4.137 4.320 0.000 0.000 0.221 335 A C 1.632 179.172 177.584 -0.073 0.000 1.165 335 A CA 1.480 53.473 52.037 -0.074 0.000 0.645 335 A CB -0.326 18.651 19.000 -0.039 0.000 0.807 335 A HN 0.263 nan 8.150 nan 0.000 0.453 336 N N -0.628 118.035 118.700 -0.060 0.000 2.279 336 N HA 0.108 4.848 4.740 0.000 0.000 0.226 336 N C -0.566 174.996 175.510 0.086 0.000 1.126 336 N CA 0.141 53.201 53.050 0.016 0.000 0.846 336 N CB 0.341 38.873 38.487 0.075 0.000 1.050 336 N HN 0.434 nan 8.380 nan 0.000 0.502 337 K N 0.097 120.492 120.400 -0.009 0.000 3.088 337 K HA -0.232 4.088 4.320 0.000 0.000 0.273 337 K C -0.905 175.971 176.600 0.461 0.000 1.111 337 K CA 0.353 56.750 56.287 0.183 0.000 0.803 337 K CB -1.792 30.742 32.500 0.057 0.000 1.226 337 K HN 0.281 nan 8.250 nan 0.000 0.485 338 Y N -1.635 118.908 120.300 0.404 0.000 3.389 338 Y HA -0.298 4.252 4.550 0.000 0.000 0.213 338 Y C 0.774 177.010 175.900 0.560 0.000 1.272 338 Y CA 1.244 59.574 58.100 0.383 0.000 1.444 338 Y CB -2.211 36.395 38.460 0.243 0.000 1.445 338 Y HN 0.451 nan 8.280 nan 0.000 0.583 339 Q N 0.929 121.046 119.800 0.527 0.000 2.300 339 Q HA 0.317 4.658 4.340 0.000 0.000 0.280 339 Q C 0.253 176.302 176.000 0.083 0.000 1.033 339 Q CA -0.075 55.950 55.803 0.370 0.000 0.903 339 Q CB 0.564 29.472 28.738 0.282 0.000 1.195 339 Q HN 0.587 nan 8.270 nan 0.000 0.386 340 I N 2.679 123.125 120.570 -0.208 0.000 2.488 340 I HA 0.326 4.497 4.170 0.000 0.000 0.299 340 I C -0.809 175.104 176.117 -0.340 0.000 0.984 340 I CA -0.203 60.773 61.300 -0.540 0.000 1.250 340 I CB 1.292 38.472 38.000 -1.366 0.000 1.389 340 I HN 0.762 nan 8.210 nan 0.000 0.488 341 S N 7.014 122.545 115.700 -0.282 0.000 2.571 341 S HA 0.751 5.221 4.470 0.000 0.000 0.284 341 S C -0.889 173.653 174.600 -0.096 0.000 1.128 341 S CA -0.650 57.447 58.200 -0.172 0.000 0.970 341 S CB 1.514 64.636 63.200 -0.129 0.000 1.039 341 S HN 0.613 nan 8.310 nan 0.000 0.485 342 V N 0.405 120.275 119.914 -0.073 0.000 2.925 342 V HA 0.963 5.083 4.120 0.000 0.000 0.311 342 V C -0.967 175.178 176.094 0.085 0.000 1.104 342 V CA -0.872 61.422 62.300 -0.010 0.000 0.954 342 V CB 1.161 32.804 31.823 -0.300 0.000 1.022 342 V HN 1.207 nan 8.190 nan 0.000 0.427 343 N N 0.495 119.317 118.700 0.203 0.000 3.277 343 N HA 0.468 5.208 4.740 0.000 0.000 0.278 343 N C -1.004 174.669 175.510 0.272 0.000 1.544 343 N CA -0.843 52.337 53.050 0.217 0.000 0.869 343 N CB 0.795 39.335 38.487 0.088 0.000 1.584 343 N HN 0.746 nan 8.380 nan 0.000 0.564 344 K N -1.162 119.348 120.400 0.184 0.000 3.419 344 K HA -0.273 4.047 4.320 0.000 0.000 0.272 344 K C -1.289 175.400 176.600 0.147 0.000 0.973 344 K CA 0.316 56.684 56.287 0.136 0.000 0.749 344 K CB -1.699 30.840 32.500 0.064 0.000 1.403 344 K HN 0.539 nan 8.250 nan 0.000 0.456 345 Y N 2.260 122.575 120.300 0.026 0.000 2.411 345 Y HA 0.170 4.720 4.550 0.000 0.000 0.333 345 Y C 0.552 176.385 175.900 -0.113 0.000 1.186 345 Y CA 0.095 58.092 58.100 -0.171 0.000 1.381 345 Y CB 0.671 39.039 38.460 -0.152 0.000 1.273 345 Y HN 0.348 nan 8.280 nan 0.000 0.546 346 R N 3.751 123.578 120.500 -1.121 0.000 2.680 346 R HA 0.851 5.191 4.340 0.000 0.000 0.269 346 R C -0.989 174.635 176.300 -1.128 0.000 1.026 346 R CA -0.496 55.001 56.100 -1.005 0.000 0.889 346 R CB 1.530 31.575 30.300 -0.424 0.000 1.241 346 R HN 1.060 nan 8.270 nan 0.000 0.463 347 G N -0.051 108.324 108.800 -0.708 0.000 2.332 347 G HA2 0.131 4.091 3.960 0.000 0.000 0.265 347 G HA3 0.131 4.091 3.960 0.000 0.000 0.265 347 G C -0.081 174.721 174.900 -0.162 0.000 1.329 347 G CA -0.089 44.782 45.100 -0.381 0.000 0.949 347 G HN 0.823 nan 8.290 nan 0.000 0.476 348 T N -2.546 111.920 114.554 -0.146 0.000 2.958 348 T HA 0.542 4.892 4.350 0.000 0.000 0.256 348 T C 2.184 176.786 174.700 -0.164 0.000 0.983 348 T CA 1.457 63.475 62.100 -0.137 0.000 0.924 348 T CB 0.658 69.393 68.868 -0.221 0.000 1.136 348 T HN 1.639 nan 8.240 nan 0.000 0.506 349 A N 1.636 124.341 122.820 -0.193 0.000 2.066 349 A HA 0.596 4.916 4.320 0.000 0.000 0.218 349 A C 1.509 179.268 177.584 0.291 0.000 1.157 349 A CA 0.667 52.567 52.037 -0.229 0.000 0.670 349 A CB -1.027 17.596 19.000 -0.629 0.000 0.804 349 A HN 1.582 nan 8.150 nan 0.000 0.453 350 G N -0.877 108.154 108.800 0.384 0.000 2.788 350 G HA2 -0.176 3.785 3.960 0.000 0.000 0.686 350 G HA3 -0.176 3.785 3.960 0.000 0.000 0.686 350 G C -0.330 174.734 174.900 0.273 0.000 1.147 350 G CA -0.146 45.166 45.100 0.353 0.000 0.755 350 G HN 0.522 nan 8.290 nan 0.000 0.634 351 N N 1.225 119.729 118.700 -0.326 0.000 3.193 351 N HA 0.337 5.077 4.740 0.000 0.000 0.312 351 N C 1.865 177.320 175.510 -0.092 0.000 1.261 351 N CA 0.528 53.216 53.050 -0.603 0.000 1.208 351 N CB -0.166 37.712 38.487 -1.015 0.000 1.471 351 N HN 0.891 nan 8.380 nan 0.000 0.548 352 A N 2.102 124.939 122.820 0.029 0.000 1.902 352 A HA -0.138 4.182 4.320 0.000 0.000 0.217 352 A C 2.005 179.563 177.584 -0.043 0.000 1.181 352 A CA 0.931 52.832 52.037 -0.227 0.000 0.623 352 A CB -0.266 18.131 19.000 -1.004 0.000 0.818 352 A HN 0.593 nan 8.150 nan 0.000 0.443 353 L N -1.711 119.572 121.223 0.100 0.000 2.093 353 L HA -0.130 4.210 4.340 0.000 0.000 0.208 353 L C 2.664 179.571 176.870 0.062 0.000 1.085 353 L CA 1.414 56.327 54.840 0.122 0.000 0.755 353 L CB -0.456 41.556 42.059 -0.078 0.000 0.904 353 L HN 0.440 nan 8.230 nan 0.000 0.435 354 M N -1.399 118.251 119.600 0.084 0.000 2.545 354 M HA 0.005 4.485 4.480 0.000 0.000 0.264 354 M C 0.871 177.167 176.300 -0.006 0.000 1.155 354 M CA 0.847 56.175 55.300 0.047 0.000 1.162 354 M CB 0.117 32.790 32.600 0.121 0.000 1.330 354 M HN 0.014 nan 8.290 nan 0.000 0.479 355 D N 0.109 120.492 120.400 -0.029 0.000 2.417 355 D HA 0.282 4.922 4.640 0.000 0.000 0.207 355 D C 0.911 177.175 176.300 -0.060 0.000 1.075 355 D CA 0.764 54.735 54.000 -0.048 0.000 0.851 355 D CB 0.561 41.324 40.800 -0.061 0.000 0.976 355 D HN 0.358 nan 8.370 nan 0.000 0.505 356 G N 0.892 109.647 108.800 -0.075 0.000 2.741 356 G HA2 -0.019 3.941 3.960 0.000 0.000 0.222 356 G HA3 -0.019 3.941 3.960 0.000 0.000 0.222 356 G C 0.092 174.940 174.900 -0.086 0.000 1.364 356 G CA -0.498 44.543 45.100 -0.098 0.000 0.866 356 G HN 0.482 nan 8.290 nan 0.000 0.555 357 A N -0.187 122.582 122.820 -0.085 0.000 2.488 357 A HA 0.619 4.939 4.320 0.000 0.000 0.249 357 A C 1.739 179.303 177.584 -0.033 0.000 1.083 357 A CA 1.205 53.203 52.037 -0.065 0.000 0.768 357 A CB 0.259 19.218 19.000 -0.069 0.000 1.017 357 A HN 2.330 nan 8.150 nan 0.000 0.496 358 S N 1.706 117.402 115.700 -0.008 0.000 2.474 358 S HA -0.172 4.298 4.470 0.000 0.000 0.235 358 S C 1.421 176.029 174.600 0.014 0.000 0.997 358 S CA 1.067 59.274 58.200 0.013 0.000 0.949 358 S CB -0.173 63.053 63.200 0.044 0.000 0.766 358 S HN 0.864 nan 8.310 nan 0.000 0.517 359 Q N 0.706 120.512 119.800 0.011 0.000 2.424 359 Q HA 0.293 4.633 4.340 0.000 0.000 0.204 359 Q C 0.574 176.576 176.000 0.004 0.000 0.933 359 Q CA 0.145 55.956 55.803 0.013 0.000 0.929 359 Q CB -0.349 28.400 28.738 0.019 0.000 1.037 359 Q HN 0.514 nan 8.270 nan 0.000 0.511 360 L N 0.997 122.215 121.223 -0.008 0.000 2.358 360 L HA 0.572 4.912 4.340 0.000 0.000 0.268 360 L C 0.159 177.021 176.870 -0.013 0.000 1.032 360 L CA -0.735 54.098 54.840 -0.012 0.000 0.805 360 L CB 1.455 43.499 42.059 -0.025 0.000 1.253 360 L HN -0.002 nan 8.230 nan 0.000 0.452 361 M N -0.048 119.544 119.600 -0.012 0.000 2.550 361 M HA 0.512 4.992 4.480 0.000 0.000 0.292 361 M C 0.439 176.730 176.300 -0.016 0.000 1.221 361 M CA -0.367 54.926 55.300 -0.012 0.000 0.873 361 M CB 2.068 34.665 32.600 -0.005 0.000 1.727 361 M HN 0.809 nan 8.290 nan 0.000 0.459 362 G N 1.688 110.477 108.800 -0.018 0.000 2.556 362 G HA2 -0.289 3.671 3.960 0.000 0.000 0.283 362 G HA3 -0.289 3.671 3.960 0.000 0.000 0.283 362 G C 0.427 175.309 174.900 -0.030 0.000 1.177 362 G CA 0.808 45.896 45.100 -0.020 0.000 0.978 362 G HN 0.838 nan 8.290 nan 0.000 0.554 363 E N 0.852 121.035 120.200 -0.029 0.000 2.085 363 E HA -0.146 4.204 4.350 0.000 0.000 0.194 363 E C 2.348 178.918 176.600 -0.049 0.000 0.994 363 E CA 1.290 57.666 56.400 -0.041 0.000 0.801 363 E CB -0.216 29.466 29.700 -0.031 0.000 0.743 363 E HN 0.474 nan 8.360 nan 0.000 0.453 364 N N 0.804 119.485 118.700 -0.032 0.000 2.244 364 N HA -0.159 4.581 4.740 0.000 0.000 0.183 364 N C 1.769 177.252 175.510 -0.047 0.000 1.016 364 N CA 0.824 53.857 53.050 -0.028 0.000 0.866 364 N CB -0.191 38.292 38.487 -0.008 0.000 0.980 364 N HN 0.163 nan 8.380 nan 0.000 0.430 365 R N 0.799 121.270 120.500 -0.048 0.000 2.062 365 R HA 0.010 4.350 4.340 0.000 0.000 0.226 365 R C 1.807 178.059 176.300 -0.080 0.000 1.125 365 R CA 1.325 57.390 56.100 -0.059 0.000 0.966 365 R CB -0.231 30.043 30.300 -0.044 0.000 0.861 365 R HN 0.011 nan 8.270 nan 0.000 0.433 366 T N 2.489 116.997 114.554 -0.076 0.000 2.699 366 T HA -0.208 4.142 4.350 0.000 0.000 0.268 366 T C 1.597 176.223 174.700 -0.124 0.000 1.036 366 T CA 1.962 64.008 62.100 -0.090 0.000 1.147 366 T CB -0.230 68.591 68.868 -0.078 0.000 0.862 366 T HN 0.486 nan 8.240 nan 0.000 0.446 367 M N 1.692 121.211 119.600 -0.134 0.000 2.722 367 M HA 0.130 4.610 4.480 0.000 0.000 0.238 367 M C 1.334 177.530 176.300 -0.173 0.000 1.098 367 M CA 0.928 56.121 55.300 -0.178 0.000 1.062 367 M CB -0.628 31.841 32.600 -0.218 0.000 1.573 367 M HN 0.160 nan 8.290 nan 0.000 0.531 368 T N -2.454 111.994 114.554 -0.176 0.000 3.040 368 T HA 0.413 4.763 4.350 0.000 0.000 0.266 368 T C 0.456 174.926 174.700 -0.384 0.000 1.005 368 T CA -0.450 61.510 62.100 -0.233 0.000 0.906 368 T CB -0.136 68.632 68.868 -0.167 0.000 1.082 368 T HN 0.386 nan 8.240 nan 0.000 0.531 369 I N 2.819 123.222 120.570 -0.279 0.000 2.556 369 I HA 0.147 4.317 4.170 0.000 0.000 0.284 369 I C 1.515 177.451 176.117 -0.301 0.000 1.114 369 I CA -0.371 60.786 61.300 -0.239 0.000 1.418 369 I CB 0.672 38.592 38.000 -0.134 0.000 1.394 369 I HN 0.255 nan 8.210 nan 0.000 0.552 370 H N 3.231 122.283 119.070 -0.030 0.000 2.520 370 H HA 0.074 4.630 4.556 0.000 0.000 0.279 370 H C 0.661 175.906 175.328 -0.138 0.000 0.990 370 H CA 0.038 56.062 56.048 -0.039 0.000 1.288 370 H CB 0.051 29.825 29.762 0.019 0.000 1.446 370 H HN 0.516 nan 8.280 nan 0.000 0.538 371 N N 0.871 119.544 118.700 -0.045 0.000 2.359 371 N HA -0.050 4.690 4.740 0.000 0.000 0.261 371 N C 1.289 176.713 175.510 -0.143 0.000 1.267 371 N CA 1.450 54.428 53.050 -0.120 0.000 0.864 371 N CB 0.269 38.706 38.487 -0.083 0.000 1.063 371 N HN 0.613 nan 8.380 nan 0.000 0.474 372 G N 2.461 111.148 108.800 -0.189 0.000 2.199 372 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 372 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 372 G C 0.236 174.932 174.900 -0.340 0.000 0.982 372 G CA 0.261 45.227 45.100 -0.223 0.000 0.632 372 G HN 0.521 nan 8.290 nan 0.000 0.529 373 M N 0.298 119.749 119.600 -0.248 0.000 2.228 373 M HA 0.600 5.080 4.480 0.000 0.000 0.326 373 M C 0.698 176.944 176.300 -0.090 0.000 1.122 373 M CA -0.616 54.552 55.300 -0.220 0.000 1.161 373 M CB -0.123 32.498 32.600 0.035 0.000 1.437 373 M HN 0.026 nan 8.290 nan 0.000 0.465 374 F N 0.258 120.393 119.950 0.308 0.000 2.370 374 F HA 0.381 4.909 4.527 0.000 0.000 0.319 374 F C 0.162 176.226 175.800 0.439 0.000 1.129 374 F CA -0.627 57.617 58.000 0.407 0.000 1.109 374 F CB 0.177 39.341 39.000 0.273 0.000 1.262 374 F HN 0.307 nan 8.300 nan 0.000 0.534 375 F N 1.235 121.463 119.950 0.464 0.000 2.412 375 F HA 0.456 4.983 4.527 0.000 0.000 0.348 375 F C 0.076 176.071 175.800 0.325 0.000 1.102 375 F CA -0.143 57.869 58.000 0.021 0.000 1.196 375 F CB 0.511 39.439 39.000 -0.119 0.000 1.144 375 F HN 0.441 nan 8.300 nan 0.000 0.541 376 S N 2.421 118.073 115.700 -0.080 0.000 2.548 376 S HA 0.751 5.221 4.470 0.000 0.000 0.286 376 S C -0.477 174.129 174.600 0.010 0.000 1.098 376 S CA -0.798 57.512 58.200 0.184 0.000 0.930 376 S CB 1.627 64.952 63.200 0.209 0.000 1.070 376 S HN 0.722 nan 8.310 nan 0.000 0.480 377 T N -1.225 113.470 114.554 0.235 0.000 2.940 377 T HA 0.477 4.828 4.350 0.000 0.000 0.288 377 T C 0.755 175.538 174.700 0.138 0.000 1.045 377 T CA -0.823 61.368 62.100 0.153 0.000 1.018 377 T CB 0.399 69.409 68.868 0.236 0.000 1.151 377 T HN 0.782 nan 8.240 nan 0.000 0.529 378 Y N 0.384 120.740 120.300 0.093 0.000 2.574 378 Y HA 0.063 4.613 4.550 0.000 0.000 0.294 378 Y C 1.399 177.327 175.900 0.047 0.000 1.142 378 Y CA 1.136 59.261 58.100 0.041 0.000 1.314 378 Y CB -0.629 37.847 38.460 0.026 0.000 0.991 378 Y HN 0.648 nan 8.280 nan 0.000 0.555 379 D N -0.043 120.228 120.400 -0.214 0.000 2.398 379 D HA 0.110 4.750 4.640 0.000 0.000 0.210 379 D C 0.046 176.310 176.300 -0.059 0.000 1.094 379 D CA -0.111 53.809 54.000 -0.133 0.000 0.839 379 D CB 0.022 40.688 40.800 -0.223 0.000 0.963 379 D HN 0.262 nan 8.370 nan 0.000 0.506 380 R N 1.070 121.564 120.500 -0.009 0.000 2.625 380 R HA 0.208 4.548 4.340 0.000 0.000 0.286 380 R C -1.820 174.475 176.300 -0.009 0.000 1.406 380 R CA -0.463 55.590 56.100 -0.078 0.000 1.052 380 R CB 0.437 30.603 30.300 -0.223 0.000 1.203 380 R HN -0.207 nan 8.270 nan 0.000 0.502 381 D N 1.986 122.373 120.400 -0.023 0.000 2.336 381 D HA 0.172 4.812 4.640 0.000 0.000 0.249 381 D C -0.500 175.819 176.300 0.032 0.000 1.213 381 D CA 0.169 54.187 54.000 0.029 0.000 0.870 381 D CB 0.790 41.605 40.800 0.024 0.000 1.076 381 D HN 0.450 nan 8.370 nan 0.000 0.483 382 N N 3.143 121.912 118.700 0.114 0.000 2.305 382 N HA 0.064 4.804 4.740 0.000 0.000 0.248 382 N C -0.555 175.131 175.510 0.293 0.000 1.290 382 N CA -0.366 52.782 53.050 0.165 0.000 0.873 382 N CB 0.472 39.076 38.487 0.196 0.000 1.261 382 N HN 0.537 nan 8.380 nan 0.000 0.504 383 D N -1.088 119.454 120.400 0.237 0.000 2.398 383 D HA 0.162 4.802 4.640 0.000 0.000 0.264 383 D C 1.589 178.007 176.300 0.196 0.000 1.263 383 D CA -0.341 53.809 54.000 0.250 0.000 1.037 383 D CB 0.080 41.025 40.800 0.243 0.000 1.101 383 D HN -0.050 nan 8.370 nan 0.000 0.551 384 G N -1.799 107.057 108.800 0.093 0.000 2.511 384 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 384 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 384 G C -0.040 174.793 174.900 -0.113 0.000 1.133 384 G CA -0.435 44.626 45.100 -0.065 0.000 0.792 384 G HN 0.451 nan 8.290 nan 0.000 0.539 385 W N 0.471 121.805 121.300 0.057 0.000 2.419 385 W HA 0.496 5.156 4.660 0.000 0.000 0.312 385 W C 0.792 177.330 176.519 0.031 0.000 1.323 385 W CA -0.839 56.526 57.345 0.034 0.000 1.293 385 W CB 0.780 30.251 29.460 0.018 0.000 1.324 385 W HN -0.131 nan 8.180 nan 0.000 0.512 386 L N 3.565 124.954 121.223 0.277 0.000 2.628 386 L HA 0.082 4.422 4.340 0.000 0.000 0.229 386 L C 1.153 178.110 176.870 0.146 0.000 1.137 386 L CA -0.030 54.909 54.840 0.166 0.000 0.909 386 L CB -0.771 41.352 42.059 0.106 0.000 1.137 386 L HN 0.321 nan 8.230 nan 0.000 0.470 387 T N -2.966 111.700 114.554 0.186 0.000 2.919 387 T HA 0.118 4.468 4.350 0.000 0.000 0.302 387 T C 0.777 175.509 174.700 0.053 0.000 1.031 387 T CA -0.433 61.728 62.100 0.102 0.000 1.127 387 T CB 1.412 70.322 68.868 0.070 0.000 0.952 387 T HN -0.030 nan 8.240 nan 0.000 0.540 388 S N 2.913 118.630 115.700 0.028 0.000 3.149 388 S HA 0.186 4.656 4.470 0.000 0.000 0.228 388 S C -0.131 174.467 174.600 -0.004 0.000 1.393 388 S CA -0.788 57.420 58.200 0.013 0.000 1.224 388 S CB -0.766 62.440 63.200 0.011 0.000 1.112 388 S HN 0.859 nan 8.310 nan 0.000 0.502 389 D N -0.399 119.990 120.400 -0.017 0.000 2.896 389 D HA 0.312 4.952 4.640 0.000 0.000 0.241 389 D C -2.743 173.532 176.300 -0.042 0.000 1.188 389 D CA -2.019 51.962 54.000 -0.033 0.000 0.879 389 D CB 1.548 42.320 40.800 -0.048 0.000 1.553 389 D HN -0.111 nan 8.370 nan 0.000 0.515 390 P HA -0.047 nan 4.420 nan 0.000 0.225 390 P C 1.238 178.501 177.300 -0.061 0.000 1.148 390 P CA 0.564 63.642 63.100 -0.036 0.000 0.779 390 P CB 0.340 32.027 31.700 -0.023 0.000 0.780 391 R N -0.157 120.298 120.500 -0.074 0.000 2.115 391 R HA 0.042 4.382 4.340 0.000 0.000 0.226 391 R C 0.741 176.951 176.300 -0.149 0.000 1.100 391 R CA 0.860 56.902 56.100 -0.097 0.000 0.980 391 R CB -0.407 29.840 30.300 -0.088 0.000 0.875 391 R HN 0.205 nan 8.270 nan 0.000 0.445 392 K N 2.458 122.749 120.400 -0.181 0.000 2.222 392 K HA 0.194 4.514 4.320 0.000 0.000 0.243 392 K C -0.389 176.103 176.600 -0.180 0.000 1.160 392 K CA 0.078 56.187 56.287 -0.297 0.000 1.090 392 K CB 0.622 32.865 32.500 -0.429 0.000 1.694 392 K HN 0.173 nan 8.250 nan 0.000 0.361 393 Q N 0.191 119.905 119.800 -0.142 0.000 2.305 393 Q HA 0.187 4.527 4.340 0.000 0.000 0.271 393 Q C 0.387 176.323 176.000 -0.106 0.000 1.046 393 Q CA -0.588 55.172 55.803 -0.072 0.000 0.798 393 Q CB 1.869 30.568 28.738 -0.066 0.000 1.286 393 Q HN 0.426 nan 8.270 nan 0.000 0.435 394 c N 0.463 119.004 118.600 -0.099 0.000 2.446 394 c HA -0.032 4.538 4.570 0.000 0.000 0.277 394 c C 1.405 175.144 174.090 -0.585 0.000 1.275 394 c CA 0.564 56.716 56.329 -0.295 0.000 1.727 394 c CB -0.011 42.283 42.510 -0.360 0.000 2.010 394 c HN 0.677 nan 8.230 nan 0.000 0.486 395 S N 0.805 116.185 115.700 -0.533 0.000 2.404 395 S HA 0.403 4.873 4.470 0.000 0.000 0.309 395 S C -0.322 174.220 174.600 -0.096 0.000 1.076 395 S CA -0.326 57.692 58.200 -0.303 0.000 1.095 395 S CB -0.141 62.998 63.200 -0.101 0.000 0.972 395 S HN 0.424 nan 8.310 nan 0.000 0.484 396 K N 2.204 122.516 120.400 -0.148 0.000 2.267 396 K HA 0.325 4.645 4.320 0.000 0.000 0.236 396 K C -0.092 176.352 176.600 -0.261 0.000 1.030 396 K CA -0.941 55.184 56.287 -0.270 0.000 0.930 396 K CB 0.663 32.733 32.500 -0.716 0.000 1.182 396 K HN 0.641 nan 8.250 nan 0.000 0.474 397 E N 1.383 121.358 120.200 -0.375 0.000 2.652 397 E HA -0.216 4.135 4.350 0.000 0.000 0.255 397 E C -0.597 175.728 176.600 -0.460 0.000 0.952 397 E CA 0.639 56.624 56.400 -0.692 0.000 0.947 397 E CB 0.100 29.640 29.700 -0.266 0.000 0.912 397 E HN 0.568 nan 8.360 nan 0.000 0.489 398 D N 1.630 121.511 120.400 -0.865 0.000 3.076 398 D HA -0.135 4.505 4.640 0.000 0.000 0.218 398 D C -0.249 176.023 176.300 -0.047 0.000 1.156 398 D CA 1.340 55.175 54.000 -0.275 0.000 0.921 398 D CB -1.111 39.608 40.800 -0.135 0.000 1.113 398 D HN 0.545 nan 8.370 nan 0.000 0.418 399 G N -0.759 108.030 108.800 -0.019 0.000 2.448 399 G HA2 0.586 4.546 3.960 0.000 0.000 0.285 399 G HA3 0.586 4.546 3.960 0.000 0.000 0.285 399 G C 0.731 175.773 174.900 0.237 0.000 1.176 399 G CA -0.102 45.070 45.100 0.120 0.000 0.852 399 G HN 0.341 nan 8.290 nan 0.000 0.530 400 G N -0.782 108.160 108.800 0.236 0.000 2.594 400 G HA2 0.492 4.452 3.960 0.000 0.000 0.243 400 G HA3 0.492 4.452 3.960 0.000 0.000 0.243 400 G C 0.538 175.512 174.900 0.123 0.000 1.229 400 G CA 0.207 45.469 45.100 0.269 0.000 0.843 400 G HN 0.829 nan 8.290 nan 0.000 0.578 401 G N -0.582 108.041 108.800 -0.294 0.000 2.353 401 G HA2 0.492 4.452 3.960 0.000 0.000 0.284 401 G HA3 0.492 4.452 3.960 0.000 0.000 0.284 401 G C -0.798 173.482 174.900 -1.033 0.000 1.172 401 G CA -0.520 43.956 45.100 -1.040 0.000 0.854 401 G HN 0.588 nan 8.290 nan 0.000 0.485 402 W N 2.724 122.979 121.300 -1.742 0.000 2.989 402 W HA 0.305 4.965 4.660 0.000 0.000 0.344 402 W C -1.270 174.419 176.519 -1.384 0.000 1.233 402 W CA -1.309 55.099 57.345 -1.562 0.000 1.187 402 W CB 1.228 29.900 29.460 -1.313 0.000 1.443 402 W HN 0.428 nan 8.180 nan 0.000 0.573 403 W N 4.382 124.831 121.300 -1.418 0.000 1.864 403 W HA 0.165 4.825 4.660 0.000 0.000 0.425 403 W C -0.869 175.512 176.519 -0.230 0.000 0.791 403 W CA -0.265 56.664 57.345 -0.693 0.000 1.650 403 W CB -0.925 28.155 29.460 -0.634 0.000 1.791 403 W HN 0.075 nan 8.180 nan 0.000 0.266 404 Y N 1.821 122.213 120.300 0.154 0.000 2.346 404 Y HA -0.039 4.512 4.550 0.000 0.000 0.330 404 Y C 1.286 177.287 175.900 0.169 0.000 1.178 404 Y CA 0.760 59.029 58.100 0.281 0.000 1.331 404 Y CB 0.499 39.083 38.460 0.207 0.000 1.253 404 Y HN 0.226 nan 8.280 nan 0.000 0.529 405 N N 1.553 120.412 118.700 0.264 0.000 2.205 405 N HA 0.265 5.005 4.740 0.000 0.000 0.214 405 N C -0.475 175.028 175.510 -0.013 0.000 1.196 405 N CA 0.294 53.367 53.050 0.039 0.000 1.092 405 N CB 0.522 38.938 38.487 -0.117 0.000 1.422 405 N HN 0.601 nan 8.380 nan 0.000 0.483 406 R N -0.232 120.203 120.500 -0.108 0.000 2.638 406 R HA 0.401 4.741 4.340 0.000 0.000 0.261 406 R C -0.477 175.875 176.300 0.087 0.000 1.515 406 R CA -0.233 55.774 56.100 -0.154 0.000 1.623 406 R CB 0.103 29.909 30.300 -0.824 0.000 1.347 406 R HN 0.342 nan 8.270 nan 0.000 0.705 407 c N -0.272 118.421 118.600 0.155 0.000 2.553 407 c HA 0.263 4.833 4.570 0.000 0.000 0.447 407 c C 0.403 174.755 174.090 0.436 0.000 1.351 407 c CA 0.223 56.745 56.329 0.323 0.000 2.354 407 c CB 0.393 43.160 42.510 0.428 0.000 2.905 407 c HN 0.695 nan 8.230 nan 0.000 0.554 408 H N -2.014 117.182 119.070 0.211 0.000 3.068 408 H HA 0.495 5.051 4.556 0.000 0.000 0.342 408 H C -0.465 174.939 175.328 0.128 0.000 1.284 408 H CA 0.127 56.337 56.048 0.270 0.000 1.181 408 H CB 1.132 31.213 29.762 0.532 0.000 1.898 408 H HN -0.057 nan 8.280 nan 0.000 0.540 409 A N 1.207 124.192 122.820 0.274 0.000 2.343 409 A HA 0.696 5.017 4.320 0.000 0.000 0.223 409 A C 0.528 178.116 177.584 0.007 0.000 1.214 409 A CA 0.474 52.541 52.037 0.050 0.000 0.900 409 A CB 0.172 19.130 19.000 -0.070 0.000 0.942 409 A HN 1.180 nan 8.150 nan 0.000 0.507 410 A N -0.241 122.698 122.820 0.199 0.000 2.555 410 A HA 0.614 4.934 4.320 0.000 0.000 0.297 410 A C -1.512 175.799 177.584 -0.456 0.000 1.060 410 A CA -0.483 51.435 52.037 -0.199 0.000 0.710 410 A CB 0.831 19.404 19.000 -0.712 0.000 1.282 410 A HN 0.099 nan 8.150 nan 0.000 0.399 411 N N 2.337 120.703 118.700 -0.557 0.000 2.685 411 N HA 0.395 5.135 4.740 0.000 0.000 0.252 411 N C -2.594 172.500 175.510 -0.694 0.000 1.261 411 N CA -1.554 50.873 53.050 -1.038 0.000 0.768 411 N CB 1.871 39.911 38.487 -0.746 0.000 1.304 411 N HN 0.128 nan 8.380 nan 0.000 0.536 412 P HA -0.033 nan 4.420 nan 0.000 0.218 412 P C 0.251 177.357 177.300 -0.324 0.000 1.146 412 P CA 1.084 63.956 63.100 -0.380 0.000 0.813 412 P CB 0.333 31.872 31.700 -0.269 0.000 0.778 413 N N -1.123 117.359 118.700 -0.363 0.000 2.268 413 N HA 0.100 4.840 4.740 0.000 0.000 0.204 413 N C 1.063 176.549 175.510 -0.041 0.000 1.124 413 N CA 0.183 53.169 53.050 -0.108 0.000 0.838 413 N CB -0.189 38.415 38.487 0.195 0.000 0.994 413 N HN 0.074 nan 8.380 nan 0.000 0.489 414 G N 0.151 108.868 108.800 -0.139 0.000 2.631 414 G HA2 0.138 4.098 3.960 0.000 0.000 0.271 414 G HA3 0.138 4.098 3.960 0.000 0.000 0.271 414 G C 0.228 175.118 174.900 -0.016 0.000 1.302 414 G CA -0.512 44.554 45.100 -0.057 0.000 1.002 414 G HN 0.107 nan 8.290 nan 0.000 0.519 415 R N -0.923 119.550 120.500 -0.046 0.000 2.438 415 R HA 0.064 4.404 4.340 0.000 0.000 0.287 415 R C -1.091 175.084 176.300 -0.208 0.000 1.077 415 R CA -0.356 55.657 56.100 -0.145 0.000 1.034 415 R CB 0.948 31.058 30.300 -0.317 0.000 0.993 415 R HN 0.524 nan 8.270 nan 0.000 0.459 416 Y N 3.350 123.518 120.300 -0.219 0.000 2.613 416 Y HA 0.088 4.638 4.550 0.000 0.000 0.354 416 Y C -0.731 175.089 175.900 -0.133 0.000 1.063 416 Y CA -0.170 57.880 58.100 -0.084 0.000 1.384 416 Y CB -0.062 38.426 38.460 0.047 0.000 1.199 416 Y HN 0.392 nan 8.280 nan 0.000 0.517 417 Y N 4.490 124.646 120.300 -0.240 0.000 2.316 417 Y HA 0.038 4.588 4.550 0.000 0.000 0.331 417 Y C 0.244 175.968 175.900 -0.293 0.000 1.083 417 Y CA -0.545 57.422 58.100 -0.223 0.000 1.206 417 Y CB 0.535 38.776 38.460 -0.366 0.000 1.195 417 Y HN 0.577 nan 8.280 nan 0.000 0.497 418 W N 3.698 124.885 121.300 -0.189 0.000 2.238 418 W HA 0.355 5.015 4.660 0.000 0.000 0.321 418 W C 0.730 176.704 176.519 -0.908 0.000 1.293 418 W CA 0.769 57.844 57.345 -0.450 0.000 1.204 418 W CB 1.153 30.538 29.460 -0.125 0.000 1.167 418 W HN 0.847 nan 8.180 nan 0.000 0.553 419 G N 2.712 110.118 108.800 -2.323 0.000 2.225 419 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 419 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 419 G C 0.901 174.758 174.900 -1.738 0.000 0.988 419 G CA 0.709 44.772 45.100 -1.729 0.000 0.625 419 G HN 1.771 nan 8.290 nan 0.000 0.527 420 G N -0.801 106.931 108.800 -1.781 0.000 3.586 420 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 420 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 420 G C 0.355 174.748 174.900 -0.845 0.000 1.411 420 G CA 0.804 45.096 45.100 -1.347 0.000 0.898 420 G HN 1.295 nan 8.290 nan 0.000 0.575 421 Q N 1.428 120.921 119.800 -0.512 0.000 2.311 421 Q HA 0.517 4.857 4.340 0.000 0.000 0.272 421 Q C -0.187 175.763 176.000 -0.083 0.000 1.012 421 Q CA 0.606 56.309 55.803 -0.167 0.000 0.891 421 Q CB 0.923 29.620 28.738 -0.070 0.000 1.201 421 Q HN 0.935 nan 8.270 nan 0.000 0.391 422 Y N -1.775 118.397 120.300 -0.214 0.000 2.655 422 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 422 Y C -0.736 175.079 175.900 -0.142 0.000 1.154 422 Y CA -1.185 56.741 58.100 -0.291 0.000 1.055 422 Y CB 1.031 39.032 38.460 -0.765 0.000 1.295 422 Y HN 0.498 nan 8.280 nan 0.000 0.465 423 T N -1.869 112.544 114.554 -0.235 0.000 2.887 423 T HA 0.227 4.578 4.350 0.000 0.000 0.292 423 T C 0.543 175.016 174.700 -0.378 0.000 1.087 423 T CA -0.466 61.331 62.100 -0.505 0.000 1.009 423 T CB 1.170 69.746 68.868 -0.487 0.000 1.203 423 T HN 1.230 nan 8.240 nan 0.000 0.518 424 W N 1.951 122.811 121.300 -0.733 0.000 2.331 424 W HA -0.152 4.508 4.660 0.000 0.000 0.291 424 W C 0.522 177.023 176.519 -0.030 0.000 1.214 424 W CA 1.910 59.098 57.345 -0.262 0.000 1.228 424 W CB -0.918 28.347 29.460 -0.325 0.000 1.135 424 W HN 0.795 nan 8.180 nan 0.000 0.537 425 D N 0.539 120.215 120.400 -1.207 0.000 2.349 425 D HA -0.073 4.567 4.640 0.000 0.000 0.224 425 D C 1.762 177.798 176.300 -0.440 0.000 1.029 425 D CA 0.464 53.784 54.000 -1.133 0.000 0.879 425 D CB -0.661 39.214 40.800 -1.542 0.000 0.906 425 D HN 0.315 nan 8.370 nan 0.000 0.528 426 M N 0.170 119.638 119.600 -0.221 0.000 2.492 426 M HA 0.235 4.716 4.480 0.000 0.000 0.255 426 M C 0.960 177.349 176.300 0.148 0.000 1.139 426 M CA -0.052 55.238 55.300 -0.018 0.000 1.096 426 M CB 0.686 33.308 32.600 0.036 0.000 1.360 426 M HN -0.048 nan 8.290 nan 0.000 0.480 427 A N 1.093 124.039 122.820 0.209 0.000 2.328 427 A HA 0.205 4.526 4.320 0.000 0.000 0.284 427 A C 1.110 178.785 177.584 0.152 0.000 1.160 427 A CA -0.352 51.876 52.037 0.318 0.000 0.818 427 A CB 0.514 19.811 19.000 0.493 0.000 1.087 427 A HN 0.352 nan 8.150 nan 0.000 0.504 428 K N 0.737 121.152 120.400 0.024 0.000 2.089 428 K HA -0.202 4.118 4.320 0.000 0.000 0.210 428 K C 0.517 176.917 176.600 -0.335 0.000 1.048 428 K CA 2.097 58.239 56.287 -0.242 0.000 0.926 428 K CB -0.154 32.066 32.500 -0.467 0.000 0.714 428 K HN 0.896 nan 8.250 nan 0.000 0.448 429 H N -2.065 117.087 119.070 0.138 0.000 2.528 429 H HA 0.198 4.754 4.556 0.000 0.000 0.282 429 H C 0.802 176.249 175.328 0.198 0.000 1.097 429 H CA 0.522 56.647 56.048 0.129 0.000 1.121 429 H CB 1.131 30.942 29.762 0.081 0.000 1.590 429 H HN 0.503 nan 8.280 nan 0.000 0.553 430 G N 2.271 111.277 108.800 0.343 0.000 2.153 430 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 430 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 430 G C 0.634 175.846 174.900 0.519 0.000 0.994 430 G CA 0.843 46.228 45.100 0.476 0.000 0.698 430 G HN 0.601 nan 8.290 nan 0.000 0.521 431 T N -3.146 111.692 114.554 0.474 0.000 2.949 431 T HA 0.771 5.121 4.350 0.000 0.000 0.287 431 T C 0.550 175.488 174.700 0.398 0.000 1.034 431 T CA 0.200 62.553 62.100 0.422 0.000 1.018 431 T CB 2.136 71.172 68.868 0.280 0.000 1.135 431 T HN 1.565 nan 8.240 nan 0.000 0.532 432 A N 1.845 124.693 122.820 0.047 0.000 3.063 432 A HA 0.324 4.644 4.320 0.000 0.000 0.263 432 A C 0.839 178.538 177.584 0.192 0.000 1.736 432 A CA -0.505 51.369 52.037 -0.271 0.000 1.408 432 A CB -1.185 17.315 19.000 -0.834 0.000 1.108 432 A HN 0.804 nan 8.150 nan 0.000 0.621 433 D N 0.354 120.931 120.400 0.295 0.000 2.358 433 D HA 0.182 4.822 4.640 0.000 0.000 0.224 433 D C 0.700 177.083 176.300 0.138 0.000 1.123 433 D CA 0.384 54.505 54.000 0.200 0.000 0.833 433 D CB -0.133 40.800 40.800 0.222 0.000 0.946 433 D HN 0.312 nan 8.370 nan 0.000 0.505 434 G N -0.353 108.539 108.800 0.153 0.000 2.525 434 G HA2 0.370 4.330 3.960 0.000 0.000 0.287 434 G HA3 0.370 4.330 3.960 0.000 0.000 0.287 434 G C -0.263 174.657 174.900 0.033 0.000 1.350 434 G CA -0.729 44.407 45.100 0.060 0.000 1.039 434 G HN 0.084 nan 8.290 nan 0.000 0.513 435 V N 0.897 120.827 119.914 0.027 0.000 2.287 435 V HA 0.209 4.329 4.120 0.000 0.000 0.246 435 V C 0.051 176.212 176.094 0.111 0.000 1.165 435 V CA -0.137 62.172 62.300 0.015 0.000 1.088 435 V CB -0.042 31.788 31.823 0.012 0.000 1.242 435 V HN 0.312 nan 8.190 nan 0.000 0.497 436 V N 3.996 123.970 119.914 0.100 0.000 2.581 436 V HA 0.490 4.610 4.120 0.000 0.000 0.303 436 V C -0.461 175.808 176.094 0.292 0.000 1.041 436 V CA -0.672 61.748 62.300 0.201 0.000 0.907 436 V CB 2.503 34.429 31.823 0.172 0.000 0.994 436 V HN 0.889 nan 8.190 nan 0.000 0.442 437 W N 6.021 127.416 121.300 0.157 0.000 2.330 437 W HA 0.325 4.985 4.660 0.000 0.000 0.286 437 W C 0.420 177.055 176.519 0.194 0.000 1.019 437 W CA -0.628 56.827 57.345 0.184 0.000 1.485 437 W CB 1.649 31.253 29.460 0.239 0.000 1.457 437 W HN 0.648 nan 8.180 nan 0.000 0.359 438 M N 1.519 121.155 119.600 0.060 0.000 2.144 438 M HA -0.285 4.196 4.480 0.000 0.000 0.260 438 M C 1.591 177.967 176.300 0.128 0.000 1.067 438 M CA 1.917 57.254 55.300 0.062 0.000 1.095 438 M CB -0.279 32.303 32.600 -0.030 0.000 1.365 438 M HN 0.278 nan 8.290 nan 0.000 0.406 439 N N -1.205 117.569 118.700 0.124 0.000 2.519 439 N HA -0.189 4.551 4.740 0.000 0.000 0.186 439 N C 1.246 177.025 175.510 0.449 0.000 1.062 439 N CA 0.986 54.180 53.050 0.239 0.000 0.910 439 N CB 0.022 38.634 38.487 0.208 0.000 0.958 439 N HN 0.497 nan 8.380 nan 0.000 0.445 440 W N 1.011 122.505 121.300 0.325 0.000 3.127 440 W HA 0.237 4.897 4.660 0.000 0.000 0.248 440 W C 1.360 177.933 176.519 0.091 0.000 1.058 440 W CA 0.739 58.208 57.345 0.205 0.000 1.783 440 W CB 0.226 29.809 29.460 0.205 0.000 1.030 440 W HN -0.323 nan 8.180 nan 0.000 0.653 441 K N 0.117 120.521 120.400 0.006 0.000 2.440 441 K HA 0.399 4.719 4.320 0.000 0.000 0.207 441 K C 0.558 177.123 176.600 -0.059 0.000 1.112 441 K CA 0.823 56.938 56.287 -0.286 0.000 1.036 441 K CB 1.038 33.203 32.500 -0.557 0.000 0.935 441 K HN 0.194 nan 8.250 nan 0.000 0.564 442 G N 0.833 109.663 108.800 0.050 0.000 2.631 442 G HA2 -0.232 3.729 3.960 0.000 0.000 0.504 442 G HA3 -0.232 3.729 3.960 0.000 0.000 0.504 442 G C 0.368 175.278 174.900 0.017 0.000 1.306 442 G CA -0.138 44.989 45.100 0.045 0.000 0.897 442 G HN -0.029 nan 8.290 nan 0.000 0.520 443 S N -0.863 114.762 115.700 -0.125 0.000 2.496 443 S HA 0.092 4.562 4.470 0.000 0.000 0.224 443 S C 0.955 175.137 174.600 -0.696 0.000 0.996 443 S CA 1.683 59.627 58.200 -0.426 0.000 0.927 443 S CB -0.067 62.708 63.200 -0.708 0.000 0.774 443 S HN 0.496 nan 8.310 nan 0.000 0.524 444 W N 0.354 121.565 121.300 -0.148 0.000 2.771 444 W HA 0.469 5.129 4.660 0.000 0.000 0.412 444 W C -0.245 176.058 176.519 -0.360 0.000 0.965 444 W CA -0.788 56.186 57.345 -0.619 0.000 2.045 444 W CB 0.217 29.365 29.460 -0.519 0.000 1.176 444 W HN 0.099 nan 8.180 nan 0.000 0.634 445 Y N 0.933 121.260 120.300 0.045 0.000 2.376 445 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 445 Y C -0.104 175.969 175.900 0.288 0.000 0.965 445 Y CA -0.940 57.246 58.100 0.143 0.000 1.078 445 Y CB 1.731 40.202 38.460 0.019 0.000 1.193 445 Y HN -0.292 nan 8.280 nan 0.000 0.452 446 S N 7.144 122.815 115.700 -0.048 0.000 2.474 446 S HA 0.457 4.927 4.470 0.000 0.000 0.321 446 S C -0.492 174.125 174.600 0.029 0.000 1.080 446 S CA -0.930 57.292 58.200 0.037 0.000 1.106 446 S CB 0.031 63.224 63.200 -0.010 0.000 0.984 446 S HN 0.626 nan 8.310 nan 0.000 0.464 447 M N 3.633 123.329 119.600 0.160 0.000 2.246 447 M HA 0.092 4.572 4.480 0.000 0.000 0.327 447 M C 1.493 177.767 176.300 -0.044 0.000 1.090 447 M CA 0.431 55.833 55.300 0.171 0.000 1.087 447 M CB -0.219 32.483 32.600 0.169 0.000 1.587 447 M HN 0.810 nan 8.290 nan 0.000 0.444 448 R N 1.722 121.987 120.500 -0.391 0.000 2.080 448 R HA 0.067 4.407 4.340 0.000 0.000 0.222 448 R C -0.038 176.065 176.300 -0.328 0.000 1.107 448 R CA 1.143 56.655 56.100 -0.980 0.000 0.980 448 R CB 0.572 29.833 30.300 -1.731 0.000 0.879 448 R HN 0.572 nan 8.270 nan 0.000 0.439 449 K N 0.320 120.605 120.400 -0.193 0.000 2.371 449 K HA 0.357 4.677 4.320 0.000 0.000 0.251 449 K C -1.466 175.107 176.600 -0.045 0.000 0.934 449 K CA -0.964 55.268 56.287 -0.092 0.000 0.798 449 K CB 2.227 34.652 32.500 -0.125 0.000 1.204 449 K HN -0.050 nan 8.250 nan 0.000 0.427 450 M N 1.271 120.843 119.600 -0.046 0.000 2.365 450 M HA 0.311 4.791 4.480 0.000 0.000 0.287 450 M C -1.861 174.389 176.300 -0.084 0.000 1.154 450 M CA -0.087 55.177 55.300 -0.060 0.000 0.941 450 M CB 2.241 34.824 32.600 -0.029 0.000 1.704 450 M HN 0.652 nan 8.290 nan 0.000 0.479 451 S N 4.109 119.749 115.700 -0.101 0.000 2.570 451 S HA 0.907 5.377 4.470 0.000 0.000 0.270 451 S C -1.264 173.281 174.600 -0.092 0.000 1.149 451 S CA -1.021 57.120 58.200 -0.099 0.000 0.837 451 S CB 1.610 64.735 63.200 -0.125 0.000 1.124 451 S HN 0.814 nan 8.310 nan 0.000 0.465 452 M N 1.601 121.163 119.600 -0.063 0.000 2.327 452 M HA 0.541 5.021 4.480 0.000 0.000 0.298 452 M C -1.249 175.010 176.300 -0.067 0.000 1.065 452 M CA -0.400 54.865 55.300 -0.057 0.000 0.916 452 M CB 2.563 35.201 32.600 0.063 0.000 1.630 452 M HN 0.664 nan 8.290 nan 0.000 0.442 453 K N 4.208 124.552 120.400 -0.094 0.000 2.482 453 K HA 0.685 5.005 4.320 0.000 0.000 0.251 453 K C -1.162 175.571 176.600 0.221 0.000 0.936 453 K CA -0.823 55.489 56.287 0.041 0.000 0.791 453 K CB 2.853 35.292 32.500 -0.101 0.000 1.213 453 K HN 0.664 nan 8.250 nan 0.000 0.428 454 I N -0.540 120.252 120.570 0.370 0.000 2.910 454 I HA 0.691 4.861 4.170 0.000 0.000 0.310 454 I C -1.175 175.168 176.117 0.377 0.000 1.043 454 I CA -0.867 60.691 61.300 0.430 0.000 1.053 454 I CB 2.101 40.323 38.000 0.370 0.000 1.242 454 I HN 0.769 nan 8.210 nan 0.000 0.452 455 R N 3.536 124.162 120.500 0.211 0.000 2.579 455 R HA 0.470 4.810 4.340 0.000 0.000 0.260 455 R C -3.014 173.292 176.300 0.009 0.000 1.103 455 R CA -1.224 54.851 56.100 -0.041 0.000 0.942 455 R CB 2.414 32.393 30.300 -0.535 0.000 1.251 455 R HN 0.417 nan 8.270 nan 0.000 0.450 456 P HA -0.089 nan 4.420 nan 0.000 0.261 456 P C -0.972 176.157 177.300 -0.284 0.000 1.173 456 P CA 0.380 63.377 63.100 -0.171 0.000 0.760 456 P CB 0.096 31.650 31.700 -0.244 0.000 0.783 457 F N 4.889 124.611 119.950 -0.381 0.000 2.412 457 F HA 0.459 4.987 4.527 0.000 0.000 0.348 457 F C -0.346 175.123 175.800 -0.552 0.000 1.102 457 F CA 0.351 58.194 58.000 -0.263 0.000 1.196 457 F CB 0.182 39.125 39.000 -0.095 0.000 1.144 457 F HN 0.196 nan 8.300 nan 0.000 0.541 458 F N 0.000 119.560 119.950 -0.650 0.000 2.286 458 F HA 0.000 4.527 4.527 0.000 0.000 0.279 458 F CA 0.000 57.720 58.000 -0.467 0.000 1.383 458 F CB 0.000 38.826 39.000 -0.291 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574