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 3hus_1_B DATA FIRST_RESID 156 DATA SEQUENCE TVNSNIPTNL RVLRSILENL RSKIQKLESD VSAQMEYCRT PCTVScNIPV DATA SEQUENCE VSGKEcEEII RKGGETSEMY LIQPDSSVKP YRVYcDMNTE NGGWTVIQNR DATA SEQUENCE QDGSVDFGRK WDPYKQGFGN VATNTDGKNY cGLPGEYWLG NDKISQLTRM DATA SEQUENCE GPTELLIEME DWKGDKVKAH YGGFTVQNEA NKYQISVNKY RGTAGNALMD DATA SEQUENCE GASQLMGENR TMTIHNGMFF STYDRDNDGW LTSDPRKQcS KEDGGGWWYN DATA SEQUENCE RcHAANPNGR YYWGGQYTWD MAKHGTDDGV VWMNWKGSWY SMRKMSMKIR DATA SEQUENCE PFF 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 156 T HA 0.000 nan 4.350 nan 0.000 0.228 156 T C 0.000 174.699 174.700 -0.001 0.000 1.109 156 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 156 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 157 V N 0.972 120.885 119.914 -0.001 0.000 2.239 157 V HA 0.066 4.186 4.120 -0.001 0.000 0.242 157 V C 1.133 177.226 176.094 -0.001 0.000 1.038 157 V CA 1.097 63.396 62.300 -0.001 0.000 1.002 157 V CB -0.450 31.373 31.823 -0.001 0.000 0.641 157 V HN 0.887 nan 8.190 nan 0.000 0.449 158 N N 1.066 119.765 118.700 -0.001 0.000 3.234 158 N HA 0.198 4.937 4.740 -0.001 0.000 0.272 158 N C -0.336 175.174 175.510 -0.001 0.000 1.254 158 N CA 0.059 53.108 53.050 -0.001 0.000 1.087 158 N CB 0.775 39.261 38.487 -0.001 0.000 1.356 158 N HN 0.221 nan 8.380 nan 0.000 0.511 159 S N 1.005 116.704 115.700 -0.001 0.000 3.919 159 S HA 0.038 4.508 4.470 -0.001 0.000 0.245 159 S C 1.423 176.022 174.600 -0.001 0.000 1.344 159 S CA -0.548 57.651 58.200 -0.001 0.000 0.896 159 S CB 0.129 63.328 63.200 -0.001 0.000 1.557 159 S HN 0.440 nan 8.310 nan 0.000 0.468 160 N N 3.382 122.081 118.700 -0.002 0.000 2.063 160 N HA -0.081 4.659 4.740 -0.001 0.000 0.192 160 N C 0.385 175.894 175.510 -0.002 0.000 1.071 160 N CA 0.977 54.026 53.050 -0.002 0.000 0.858 160 N CB -0.349 38.137 38.487 -0.002 0.000 1.050 160 N HN 0.608 nan 8.380 nan 0.000 0.434 161 I N -0.244 120.325 120.570 -0.002 0.000 2.483 161 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 161 I C -2.032 174.084 176.117 -0.002 0.000 1.112 161 I CA -1.064 60.234 61.300 -0.002 0.000 1.350 161 I CB 0.574 38.573 38.000 -0.002 0.000 1.419 161 I HN 0.218 nan 8.210 nan 0.000 0.523 162 P HA 0.134 nan 4.420 nan 0.000 0.278 162 P C 1.095 178.393 177.300 -0.003 0.000 1.502 162 P CA -0.006 63.092 63.100 -0.002 0.000 1.114 162 P CB 0.367 32.065 31.700 -0.002 0.000 1.541 163 T N -2.808 111.745 114.554 -0.003 0.000 2.821 163 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 163 T C 1.604 176.302 174.700 -0.004 0.000 1.046 163 T CA 1.115 63.213 62.100 -0.003 0.000 1.139 163 T CB -0.882 67.984 68.868 -0.003 0.000 0.871 163 T HN -0.116 nan 8.240 nan 0.000 0.454 164 N N 1.463 120.161 118.700 -0.003 0.000 2.289 164 N HA 0.097 4.836 4.740 -0.001 0.000 0.184 164 N C 1.706 177.214 175.510 -0.003 0.000 1.016 164 N CA 0.770 53.818 53.050 -0.003 0.000 0.872 164 N CB -0.454 38.032 38.487 -0.003 0.000 0.973 164 N HN 0.443 nan 8.380 nan 0.000 0.433 165 L N -0.086 121.135 121.223 -0.003 0.000 2.249 165 L HA 0.102 4.441 4.340 -0.001 0.000 0.207 165 L C 2.295 179.163 176.870 -0.004 0.000 1.090 165 L CA 0.476 55.314 54.840 -0.003 0.000 0.802 165 L CB -0.055 42.003 42.059 -0.003 0.000 0.947 165 L HN 0.030 nan 8.230 nan 0.000 0.453 166 R N -0.495 120.002 120.500 -0.004 0.000 2.073 166 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 166 R C 2.225 178.523 176.300 -0.005 0.000 1.120 166 R CA 1.024 57.122 56.100 -0.004 0.000 0.967 166 R CB -0.267 30.030 30.300 -0.004 0.000 0.862 166 R HN 0.155 nan 8.270 nan 0.000 0.436 167 V N 1.238 121.149 119.914 -0.005 0.000 2.427 167 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 167 V C 2.146 178.237 176.094 -0.006 0.000 1.051 167 V CA 1.190 63.487 62.300 -0.006 0.000 1.048 167 V CB -0.300 31.520 31.823 -0.006 0.000 0.666 167 V HN 0.216 nan 8.190 nan 0.000 0.456 168 L N 0.014 121.233 121.223 -0.006 0.000 2.046 168 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 168 L C 2.584 179.451 176.870 -0.006 0.000 1.077 168 L CA 1.989 56.826 54.840 -0.006 0.000 0.747 168 L CB -0.491 41.566 42.059 -0.004 0.000 0.896 168 L HN 0.168 nan 8.230 nan 0.000 0.432 169 R N -1.142 119.355 120.500 -0.005 0.000 2.090 169 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 169 R C 2.485 178.781 176.300 -0.006 0.000 1.110 169 R CA 1.240 57.336 56.100 -0.006 0.000 0.973 169 R CB -0.139 30.158 30.300 -0.005 0.000 0.869 169 R HN 0.616 nan 8.270 nan 0.000 0.440 170 S N 0.216 115.912 115.700 -0.007 0.000 2.368 170 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 170 S C 1.970 176.565 174.600 -0.009 0.000 1.029 170 S CA 1.058 59.254 58.200 -0.007 0.000 0.988 170 S CB -0.365 62.831 63.200 -0.007 0.000 0.838 170 S HN 0.332 nan 8.310 nan 0.000 0.462 171 I N 0.912 121.476 120.570 -0.009 0.000 2.406 171 I HA 0.004 4.173 4.170 -0.001 0.000 0.249 171 I C 2.539 178.649 176.117 -0.011 0.000 1.122 171 I CA 0.754 62.048 61.300 -0.011 0.000 1.431 171 I CB -0.301 37.692 38.000 -0.012 0.000 1.087 171 I HN 0.257 nan 8.210 nan 0.000 0.424 172 L N 0.625 121.843 121.223 -0.009 0.000 2.093 172 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 172 L C 2.418 179.282 176.870 -0.009 0.000 1.085 172 L CA 1.649 56.484 54.840 -0.009 0.000 0.755 172 L CB -0.159 41.895 42.059 -0.007 0.000 0.904 172 L HN 0.220 nan 8.230 nan 0.000 0.435 173 E N -0.863 119.332 120.200 -0.008 0.000 2.216 173 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 173 E C 1.661 178.256 176.600 -0.009 0.000 0.988 173 E CA 0.445 56.840 56.400 -0.008 0.000 0.834 173 E CB -0.062 29.634 29.700 -0.007 0.000 0.772 173 E HN 0.468 nan 8.360 nan 0.000 0.479 174 N N 1.057 119.751 118.700 -0.010 0.000 2.188 174 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 174 N C 1.842 177.344 175.510 -0.013 0.000 1.018 174 N CA 0.698 53.742 53.050 -0.011 0.000 0.858 174 N CB 0.111 38.590 38.487 -0.012 0.000 0.989 174 N HN 0.170 nan 8.380 nan 0.000 0.426 175 L N 0.682 121.897 121.223 -0.013 0.000 2.093 175 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 175 L C 2.792 179.653 176.870 -0.013 0.000 1.085 175 L CA 0.706 55.537 54.840 -0.015 0.000 0.755 175 L CB -0.373 41.677 42.059 -0.015 0.000 0.904 175 L HN 0.135 nan 8.230 nan 0.000 0.435 176 R N -0.174 120.319 120.500 -0.012 0.000 2.096 176 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 176 R C 2.320 178.614 176.300 -0.011 0.000 1.127 176 R CA 1.729 57.822 56.100 -0.011 0.000 0.968 176 R CB -0.071 30.223 30.300 -0.009 0.000 0.861 176 R HN 0.272 nan 8.270 nan 0.000 0.440 177 S N 0.493 116.187 115.700 -0.011 0.000 2.402 177 S HA -0.058 4.412 4.470 -0.001 0.000 0.229 177 S C 1.618 176.210 174.600 -0.012 0.000 1.021 177 S CA 1.069 59.263 58.200 -0.011 0.000 0.974 177 S CB 0.042 63.236 63.200 -0.010 0.000 0.800 177 S HN 0.364 nan 8.310 nan 0.000 0.484 178 K N 0.708 121.100 120.400 -0.013 0.000 2.167 178 K HA 0.166 4.486 4.320 -0.001 0.000 0.203 178 K C 1.834 178.425 176.600 -0.015 0.000 1.052 178 K CA 0.698 56.976 56.287 -0.015 0.000 0.956 178 K CB -0.180 32.310 32.500 -0.017 0.000 0.735 178 K HN 0.307 nan 8.250 nan 0.000 0.451 179 I N 1.022 121.583 120.570 -0.015 0.000 2.226 179 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 179 I C 2.591 178.699 176.117 -0.015 0.000 1.100 179 I CA 1.096 62.387 61.300 -0.015 0.000 1.374 179 I CB -0.105 37.887 38.000 -0.014 0.000 1.057 179 I HN 0.126 nan 8.210 nan 0.000 0.413 180 Q N 1.538 121.330 119.800 -0.014 0.000 2.119 180 Q HA -0.225 4.115 4.340 -0.001 0.000 0.201 180 Q C 2.085 178.077 176.000 -0.014 0.000 0.972 180 Q CA 1.715 57.510 55.803 -0.014 0.000 0.847 180 Q CB -0.216 28.515 28.738 -0.012 0.000 0.903 180 Q HN 0.324 nan 8.270 nan 0.000 0.433 181 K N -0.436 119.956 120.400 -0.013 0.000 2.026 181 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 181 K C 1.904 178.495 176.600 -0.014 0.000 1.048 181 K CA 1.334 57.614 56.287 -0.013 0.000 0.929 181 K CB -0.153 32.339 32.500 -0.013 0.000 0.713 181 K HN 0.314 nan 8.250 nan 0.000 0.439 182 L N 0.617 121.830 121.223 -0.016 0.000 2.217 182 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 182 L C 2.422 179.281 176.870 -0.018 0.000 1.107 182 L CA 0.876 55.706 54.840 -0.017 0.000 0.783 182 L CB -0.277 41.772 42.059 -0.018 0.000 0.919 182 L HN 0.246 nan 8.230 nan 0.000 0.442 183 E N 0.209 120.398 120.200 -0.018 0.000 2.072 183 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 183 E C 2.199 178.784 176.600 -0.025 0.000 0.985 183 E CA 1.586 57.974 56.400 -0.021 0.000 0.801 183 E CB 0.025 29.713 29.700 -0.019 0.000 0.750 183 E HN 0.242 nan 8.360 nan 0.000 0.452 184 S N 0.425 116.111 115.700 -0.022 0.000 2.406 184 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 184 S C 1.217 175.803 174.600 -0.025 0.000 1.020 184 S CA 1.122 59.307 58.200 -0.025 0.000 0.965 184 S CB -0.247 62.943 63.200 -0.018 0.000 0.798 184 S HN 0.335 nan 8.310 nan 0.000 0.488 185 D N 1.022 121.413 120.400 -0.015 0.000 2.149 185 D HA -0.010 4.629 4.640 -0.001 0.000 0.201 185 D C 1.931 178.225 176.300 -0.009 0.000 0.972 185 D CA 0.581 54.578 54.000 -0.004 0.000 0.835 185 D CB -0.270 40.527 40.800 -0.004 0.000 0.966 185 D HN 0.168 nan 8.370 nan 0.000 0.476 186 V N 0.072 119.974 119.914 -0.020 0.000 2.379 186 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 186 V C 2.396 178.462 176.094 -0.047 0.000 1.044 186 V CA 1.579 63.864 62.300 -0.025 0.000 1.036 186 V CB -0.420 31.390 31.823 -0.022 0.000 0.664 186 V HN 0.188 nan 8.190 nan 0.000 0.453 187 S N -0.245 115.420 115.700 -0.058 0.000 2.423 187 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 187 S C 2.079 176.589 174.600 -0.150 0.000 1.014 187 S CA 1.402 59.551 58.200 -0.084 0.000 0.965 187 S CB -0.205 62.954 63.200 -0.068 0.000 0.785 187 S HN 0.599 nan 8.310 nan 0.000 0.495 188 A N 0.846 123.566 122.820 -0.166 0.000 1.873 188 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 188 A C 2.199 179.444 177.584 -0.564 0.000 1.186 188 A CA 1.099 52.928 52.037 -0.348 0.000 0.616 188 A CB -0.623 18.285 19.000 -0.154 0.000 0.823 188 A HN 0.517 nan 8.150 nan 0.000 0.442 189 Q N -1.056 118.641 119.800 -0.171 0.000 2.291 189 Q HA -0.047 4.292 4.340 -0.001 0.000 0.205 189 Q C 1.948 177.915 176.000 -0.056 0.000 0.970 189 Q CA 0.801 56.608 55.803 0.006 0.000 0.876 189 Q CB -0.233 28.556 28.738 0.085 0.000 0.935 189 Q HN 0.574 nan 8.270 nan 0.000 0.455 190 M N 0.076 119.611 119.600 -0.107 0.000 2.296 190 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 190 M C 1.417 177.654 176.300 -0.105 0.000 1.064 190 M CA 1.284 56.535 55.300 -0.081 0.000 1.109 190 M CB -0.360 32.196 32.600 -0.073 0.000 1.396 190 M HN 0.214 nan 8.290 nan 0.000 0.430 191 E N -1.157 118.913 120.200 -0.217 0.000 2.190 191 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 191 E C 1.616 178.143 176.600 -0.121 0.000 0.978 191 E CA 0.607 56.881 56.400 -0.211 0.000 0.839 191 E CB 0.070 29.585 29.700 -0.309 0.000 0.787 191 E HN 0.450 nan 8.360 nan 0.000 0.473 192 Y N -0.252 120.043 120.300 -0.010 0.000 2.509 192 Y HA -0.087 4.462 4.550 -0.001 0.000 0.293 192 Y C 1.921 177.816 175.900 -0.008 0.000 1.133 192 Y CA -0.107 57.987 58.100 -0.010 0.000 1.283 192 Y CB -0.353 38.100 38.460 -0.012 0.000 1.001 192 Y HN 0.102 nan 8.280 nan 0.000 0.555 193 C N -0.229 119.137 119.300 0.109 0.000 2.673 193 C HA 0.123 4.582 4.460 -0.001 0.000 0.274 193 C C 2.298 177.310 174.990 0.036 0.000 1.276 193 C CA -0.225 58.831 59.018 0.064 0.000 1.701 193 C CB -1.103 26.663 27.740 0.043 0.000 1.836 193 C HN 0.457 nan 8.230 nan 0.000 0.596 194 R N 1.183 121.703 120.500 0.033 0.000 2.090 194 R HA -0.040 4.299 4.340 -0.001 0.000 0.228 194 R C 0.919 177.235 176.300 0.027 0.000 1.110 194 R CA 1.215 57.328 56.100 0.021 0.000 0.973 194 R CB -0.331 29.977 30.300 0.013 0.000 0.869 194 R HN 0.607 nan 8.270 nan 0.000 0.440 195 T N 0.527 115.105 114.554 0.040 0.000 2.797 195 T HA 0.484 4.833 4.350 -0.001 0.000 0.279 195 T C -2.388 172.332 174.700 0.034 0.000 0.991 195 T CA -1.953 60.167 62.100 0.033 0.000 0.979 195 T CB 2.354 71.242 68.868 0.034 0.000 0.943 195 T HN -0.087 nan 8.240 nan 0.000 0.444 196 P HA 0.419 nan 4.420 nan 0.000 0.280 196 P C 0.138 177.445 177.300 0.012 0.000 1.272 196 P CA -0.757 62.355 63.100 0.019 0.000 0.819 196 P CB 0.472 32.181 31.700 0.015 0.000 1.122 197 C N -0.435 118.869 119.300 0.007 0.000 2.652 197 C HA 0.650 5.110 4.460 -0.001 0.000 0.412 197 C C 0.631 175.620 174.990 -0.001 0.000 1.294 197 C CA -0.297 58.720 59.018 -0.001 0.000 2.127 197 C CB -0.796 26.942 27.740 -0.004 0.000 2.691 197 C HN 0.691 nan 8.230 nan 0.000 0.615 198 T N 0.543 115.094 114.554 -0.006 0.000 2.841 198 T HA 0.714 5.063 4.350 -0.001 0.000 0.283 198 T C -0.460 174.233 174.700 -0.011 0.000 1.000 198 T CA -0.480 61.617 62.100 -0.006 0.000 0.977 198 T CB 1.133 69.998 68.868 -0.005 0.000 0.979 198 T HN 1.780 nan 8.240 nan 0.000 0.446 199 V N -0.585 119.323 119.914 -0.011 0.000 2.914 199 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 199 V C -0.309 175.777 176.094 -0.013 0.000 1.084 199 V CA -0.957 61.334 62.300 -0.015 0.000 0.963 199 V CB 2.152 33.965 31.823 -0.016 0.000 1.025 199 V HN 0.943 nan 8.190 nan 0.000 0.432 200 S N 1.463 117.154 115.700 -0.015 0.000 2.060 200 S HA 0.310 4.779 4.470 -0.001 0.000 0.156 200 S C -0.309 174.287 174.600 -0.007 0.000 1.690 200 S CA -0.356 57.837 58.200 -0.011 0.000 1.238 200 S CB 0.194 63.387 63.200 -0.011 0.000 1.150 200 S HN 0.877 nan 8.310 nan 0.000 0.437 201 c N 3.657 122.254 118.600 -0.005 0.000 2.252 201 c HA 0.315 4.884 4.570 -0.001 0.000 0.342 201 c C 0.737 174.828 174.090 0.003 0.000 1.110 201 c CA -1.490 54.841 56.329 0.002 0.000 1.581 201 c CB -1.732 40.776 42.510 -0.004 0.000 2.087 201 c HN 0.594 nan 8.230 nan 0.000 0.500 202 N N 2.810 121.520 118.700 0.017 0.000 2.475 202 N HA 0.232 4.971 4.740 -0.001 0.000 0.267 202 N C -0.081 175.420 175.510 -0.016 0.000 1.169 202 N CA 0.102 53.158 53.050 0.010 0.000 0.947 202 N CB 0.825 39.328 38.487 0.026 0.000 1.061 202 N HN 0.582 nan 8.380 nan 0.000 0.466 203 I N 3.845 124.398 120.570 -0.027 0.000 2.533 203 I HA 0.076 4.245 4.170 -0.001 0.000 0.284 203 I C -1.579 174.502 176.117 -0.060 0.000 1.109 203 I CA -1.371 59.899 61.300 -0.049 0.000 1.412 203 I CB 0.035 38.019 38.000 -0.027 0.000 1.396 203 I HN 0.223 nan 8.210 nan 0.000 0.543 204 P HA 0.034 nan 4.420 nan 0.000 0.269 204 P C 0.878 178.176 177.300 -0.004 0.000 1.209 204 P CA -0.351 62.698 63.100 -0.086 0.000 0.776 204 P CB 0.725 32.326 31.700 -0.164 0.000 0.876 205 V N 1.865 121.779 119.914 0.000 0.000 2.358 205 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 205 V C 1.377 177.484 176.094 0.022 0.000 1.047 205 V CA 1.092 63.396 62.300 0.006 0.000 1.035 205 V CB -0.395 31.425 31.823 -0.005 0.000 0.658 205 V HN 0.430 nan 8.190 nan 0.000 0.452 206 V N 0.950 120.892 119.914 0.046 0.000 2.529 206 V HA 0.345 4.464 4.120 -0.001 0.000 0.292 206 V C 0.209 176.327 176.094 0.041 0.000 1.028 206 V CA 0.730 63.048 62.300 0.031 0.000 1.074 206 V CB 1.101 32.932 31.823 0.013 0.000 0.958 206 V HN 0.459 nan 8.190 nan 0.000 0.481 207 S N 3.958 119.652 115.700 -0.010 0.000 2.709 207 S HA 1.017 5.486 4.470 -0.001 0.000 0.302 207 S C -0.217 174.343 174.600 -0.066 0.000 1.127 207 S CA 0.125 58.309 58.200 -0.027 0.000 0.905 207 S CB 1.863 65.051 63.200 -0.021 0.000 1.151 207 S HN 1.506 nan 8.310 nan 0.000 0.510 208 G N 0.823 109.575 108.800 -0.079 0.000 2.428 208 G HA2 0.312 4.271 3.960 -0.001 0.000 0.304 208 G HA3 0.312 4.271 3.960 -0.001 0.000 0.304 208 G C -0.772 174.077 174.900 -0.085 0.000 1.303 208 G CA -0.623 44.427 45.100 -0.084 0.000 0.825 208 G HN 0.608 nan 8.290 nan 0.000 0.484 209 K N -0.144 120.213 120.400 -0.073 0.000 2.296 209 K HA 0.239 4.559 4.320 -0.001 0.000 0.200 209 K C 0.162 176.722 176.600 -0.067 0.000 1.048 209 K CA 1.400 57.650 56.287 -0.061 0.000 0.966 209 K CB 0.081 32.559 32.500 -0.036 0.000 0.754 209 K HN 0.567 nan 8.250 nan 0.000 0.466 210 E N -2.139 118.015 120.200 -0.077 0.000 2.442 210 E HA 0.167 4.516 4.350 -0.001 0.000 0.278 210 E C -0.314 176.229 176.600 -0.095 0.000 1.082 210 E CA -0.778 55.583 56.400 -0.066 0.000 0.861 210 E CB -0.040 29.645 29.700 -0.025 0.000 1.462 210 E HN -0.136 nan 8.360 nan 0.000 0.458 211 c N 0.212 118.770 118.600 -0.069 0.000 2.443 211 c HA -0.024 4.546 4.570 -0.001 0.000 0.290 211 c C 2.020 176.013 174.090 -0.162 0.000 1.476 211 c CA 1.218 57.474 56.329 -0.122 0.000 1.772 211 c CB -1.156 41.331 42.510 -0.038 0.000 1.714 211 c HN 0.784 nan 8.230 nan 0.000 0.562 212 E N 1.673 121.791 120.200 -0.137 0.000 2.086 212 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 212 E C 2.027 178.542 176.600 -0.142 0.000 0.975 212 E CA 1.184 57.493 56.400 -0.152 0.000 0.813 212 E CB -0.399 29.221 29.700 -0.135 0.000 0.768 212 E HN 0.612 nan 8.360 nan 0.000 0.457 213 E N -0.231 119.895 120.200 -0.125 0.000 2.268 213 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 213 E C 1.869 178.382 176.600 -0.144 0.000 0.995 213 E CA 0.973 57.305 56.400 -0.115 0.000 0.836 213 E CB -0.072 29.574 29.700 -0.090 0.000 0.763 213 E HN 0.391 nan 8.360 nan 0.000 0.491 214 I N 0.535 120.985 120.570 -0.201 0.000 2.286 214 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 214 I C 2.483 178.452 176.117 -0.247 0.000 1.104 214 I CA 0.734 61.870 61.300 -0.273 0.000 1.397 214 I CB -0.135 37.568 38.000 -0.496 0.000 1.072 214 I HN 0.167 nan 8.210 nan 0.000 0.417 215 I N 0.601 121.034 120.570 -0.229 0.000 2.493 215 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 215 I C 2.470 178.510 176.117 -0.129 0.000 1.160 215 I CA 1.058 62.254 61.300 -0.173 0.000 1.445 215 I CB -0.128 37.781 38.000 -0.152 0.000 1.086 215 I HN 0.152 nan 8.210 nan 0.000 0.433 216 R N 0.571 120.996 120.500 -0.126 0.000 2.200 216 R HA -0.016 4.323 4.340 -0.001 0.000 0.208 216 R C 1.836 178.081 176.300 -0.092 0.000 1.033 216 R CA 0.666 56.704 56.100 -0.103 0.000 1.000 216 R CB -0.214 30.026 30.300 -0.100 0.000 0.906 216 R HN 0.395 nan 8.270 nan 0.000 0.462 217 K N -0.906 119.434 120.400 -0.100 0.000 2.361 217 K HA 0.078 4.398 4.320 -0.001 0.000 0.196 217 K C 0.822 177.376 176.600 -0.077 0.000 1.039 217 K CA 0.798 57.034 56.287 -0.084 0.000 1.001 217 K CB 0.660 33.108 32.500 -0.087 0.000 0.795 217 K HN 0.324 nan 8.250 nan 0.000 0.495 218 G N 0.566 109.312 108.800 -0.089 0.000 2.370 218 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.174 218 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.174 218 G C 0.199 175.055 174.900 -0.072 0.000 1.002 218 G CA -0.437 44.621 45.100 -0.070 0.000 0.730 218 G HN 0.309 nan 8.290 nan 0.000 0.497 219 G N 1.305 110.033 108.800 -0.120 0.000 2.519 219 G HA2 0.506 4.465 3.960 -0.001 0.000 0.306 219 G HA3 0.506 4.465 3.960 -0.001 0.000 0.306 219 G C 0.580 175.409 174.900 -0.118 0.000 0.965 219 G CA 0.472 45.491 45.100 -0.134 0.000 1.291 219 G HN 0.691 nan 8.290 nan 0.000 0.450 220 E N 1.062 121.242 120.200 -0.035 0.000 2.651 220 E HA 0.080 4.429 4.350 -0.001 0.000 0.208 220 E C 0.120 176.731 176.600 0.018 0.000 0.997 220 E CA -0.441 55.946 56.400 -0.022 0.000 1.020 220 E CB 0.257 29.944 29.700 -0.023 0.000 1.052 220 E HN 0.362 nan 8.360 nan 0.000 0.465 221 T N -1.290 113.300 114.554 0.060 0.000 2.829 221 T HA 0.393 4.743 4.350 -0.001 0.000 0.280 221 T C -0.018 174.748 174.700 0.109 0.000 0.999 221 T CA -0.827 61.312 62.100 0.067 0.000 0.983 221 T CB 1.750 70.623 68.868 0.008 0.000 0.968 221 T HN -0.065 nan 8.240 nan 0.000 0.446 222 S N 3.454 119.200 115.700 0.076 0.000 2.423 222 S HA 0.331 4.801 4.470 -0.001 0.000 0.302 222 S C 0.271 174.837 174.600 -0.057 0.000 1.143 222 S CA -0.591 57.616 58.200 0.011 0.000 1.080 222 S CB -0.611 62.648 63.200 0.099 0.000 1.081 222 S HN 0.885 nan 8.310 nan 0.000 0.522 223 E N 2.200 122.251 120.200 -0.248 0.000 2.394 223 E HA 0.400 4.750 4.350 -0.001 0.000 0.266 223 E C -0.890 175.462 176.600 -0.413 0.000 1.065 223 E CA -1.138 55.113 56.400 -0.248 0.000 0.885 223 E CB 0.731 30.356 29.700 -0.125 0.000 1.659 223 E HN 0.371 nan 8.360 nan 0.000 0.462 224 M N 1.419 120.899 119.600 -0.200 0.000 2.217 224 M HA 0.299 4.778 4.480 -0.001 0.000 0.354 224 M C -1.760 174.311 176.300 -0.382 0.000 1.225 224 M CA 0.033 55.255 55.300 -0.130 0.000 1.137 224 M CB 0.156 32.746 32.600 -0.018 0.000 1.576 224 M HN 0.571 nan 8.290 nan 0.000 0.461 225 Y N 3.507 123.769 120.300 -0.064 0.000 2.512 225 Y HA 0.469 5.019 4.550 -0.001 0.000 0.348 225 Y C -0.933 174.916 175.900 -0.084 0.000 0.990 225 Y CA -0.954 57.100 58.100 -0.077 0.000 1.033 225 Y CB 1.757 40.158 38.460 -0.098 0.000 1.259 225 Y HN 0.596 nan 8.280 nan 0.000 0.461 226 L N 5.336 126.604 121.223 0.075 0.000 2.260 226 L HA 0.580 4.919 4.340 -0.001 0.000 0.289 226 L C -0.618 176.207 176.870 -0.074 0.000 1.057 226 L CA -0.331 54.494 54.840 -0.024 0.000 0.811 226 L CB 0.028 42.075 42.059 -0.019 0.000 1.184 226 L HN 0.518 nan 8.230 nan 0.000 0.429 227 I N 1.504 121.947 120.570 -0.213 0.000 2.603 227 I HA 0.589 4.758 4.170 -0.001 0.000 0.300 227 I C -0.671 175.267 176.117 -0.299 0.000 1.017 227 I CA -0.694 60.454 61.300 -0.254 0.000 1.098 227 I CB 1.827 39.650 38.000 -0.294 0.000 1.279 227 I HN 0.673 nan 8.210 nan 0.000 0.437 228 Q N 5.183 124.881 119.800 -0.169 0.000 2.771 228 Q HA 0.403 4.742 4.340 -0.001 0.000 0.247 228 Q C -2.251 173.716 176.000 -0.053 0.000 0.986 228 Q CA -1.714 54.030 55.803 -0.099 0.000 0.713 228 Q CB 1.849 30.558 28.738 -0.049 0.000 1.241 228 Q HN 0.529 nan 8.270 nan 0.000 0.488 229 P HA -0.121 nan 4.420 nan 0.000 0.216 229 P C -0.271 177.041 177.300 0.019 0.000 1.153 229 P CA 1.353 64.460 63.100 0.011 0.000 0.858 229 P CB 0.317 32.059 31.700 0.070 0.000 0.789 230 D N -3.574 116.846 120.400 0.033 0.000 2.661 230 D HA 0.179 4.819 4.640 -0.001 0.000 0.228 230 D C 0.806 177.122 176.300 0.027 0.000 1.183 230 D CA -0.381 53.635 54.000 0.028 0.000 0.844 230 D CB 1.082 41.903 40.800 0.036 0.000 1.555 230 D HN -0.231 nan 8.370 nan 0.000 0.453 231 S N 0.427 116.138 115.700 0.019 0.000 2.442 231 S HA -0.164 4.305 4.470 -0.001 0.000 0.236 231 S C 1.696 176.310 174.600 0.024 0.000 1.007 231 S CA 1.463 59.673 58.200 0.017 0.000 0.965 231 S CB -0.445 62.761 63.200 0.012 0.000 0.773 231 S HN 0.429 nan 8.310 nan 0.000 0.504 232 S N 0.829 116.546 115.700 0.028 0.000 2.414 232 S HA 0.139 4.608 4.470 -0.001 0.000 0.227 232 S C 0.671 175.296 174.600 0.041 0.000 1.022 232 S CA 0.114 58.333 58.200 0.031 0.000 0.958 232 S CB -0.683 62.535 63.200 0.030 0.000 0.797 232 S HN 0.339 nan 8.310 nan 0.000 0.493 233 V N 2.796 122.742 119.914 0.054 0.000 2.481 233 V HA 0.341 4.460 4.120 -0.001 0.000 0.286 233 V C 0.270 176.417 176.094 0.089 0.000 1.042 233 V CA -1.130 61.216 62.300 0.076 0.000 0.928 233 V CB 1.384 33.268 31.823 0.102 0.000 0.986 233 V HN 0.368 nan 8.190 nan 0.000 0.462 234 K N 5.003 125.461 120.400 0.095 0.000 2.451 234 K HA 0.169 4.488 4.320 -0.001 0.000 0.280 234 K C -2.357 174.339 176.600 0.159 0.000 1.020 234 K CA -1.110 55.237 56.287 0.100 0.000 1.008 234 K CB 0.563 33.114 32.500 0.085 0.000 0.917 234 K HN 0.401 nan 8.250 nan 0.000 0.478 235 P HA 0.015 nan 4.420 nan 0.000 0.268 235 P C -1.449 175.922 177.300 0.118 0.000 1.204 235 P CA 0.265 63.391 63.100 0.044 0.000 0.768 235 P CB 0.157 31.856 31.700 -0.002 0.000 0.842 236 Y N -0.559 119.749 120.300 0.012 0.000 2.609 236 Y HA 0.680 5.229 4.550 -0.001 0.000 0.342 236 Y C -0.263 175.644 175.900 0.011 0.000 1.058 236 Y CA -1.738 56.366 58.100 0.008 0.000 1.055 236 Y CB 1.299 39.762 38.460 0.005 0.000 1.292 236 Y HN 0.092 nan 8.280 nan 0.000 0.476 237 R N 1.382 121.981 120.500 0.164 0.000 2.357 237 R HA 0.691 5.031 4.340 -0.001 0.000 0.296 237 R C -1.409 174.964 176.300 0.122 0.000 1.052 237 R CA -0.898 55.241 56.100 0.066 0.000 0.988 237 R CB 1.764 32.078 30.300 0.023 0.000 1.025 237 R HN 0.642 nan 8.270 nan 0.000 0.469 238 V N 3.692 123.654 119.914 0.081 0.000 2.932 238 V HA 0.248 4.367 4.120 -0.001 0.000 0.307 238 V C -1.615 174.596 176.094 0.195 0.000 1.147 238 V CA -0.885 61.515 62.300 0.166 0.000 0.951 238 V CB 1.948 33.905 31.823 0.223 0.000 1.031 238 V HN 0.718 nan 8.190 nan 0.000 0.426 239 Y N 4.911 125.306 120.300 0.158 0.000 2.309 239 Y HA 0.564 5.114 4.550 -0.001 0.000 0.327 239 Y C 0.103 176.147 175.900 0.240 0.000 1.172 239 Y CA 0.105 58.319 58.100 0.190 0.000 1.280 239 Y CB 0.952 39.544 38.460 0.220 0.000 1.234 239 Y HN 0.748 nan 8.280 nan 0.000 0.512 240 c N 5.714 124.144 118.600 -0.284 0.000 2.408 240 c HA 0.248 4.818 4.570 -0.001 0.000 0.321 240 c C -0.728 173.270 174.090 -0.153 0.000 1.245 240 c CA -1.153 55.131 56.329 -0.074 0.000 1.523 240 c CB 0.866 43.376 42.510 0.000 0.000 2.178 240 c HN 0.709 nan 8.230 nan 0.000 0.488 241 D N 3.238 123.711 120.400 0.121 0.000 2.396 241 D HA 0.304 4.944 4.640 -0.001 0.000 0.225 241 D C 0.452 176.866 176.300 0.190 0.000 1.121 241 D CA -0.161 53.956 54.000 0.196 0.000 0.853 241 D CB 0.867 41.842 40.800 0.292 0.000 1.043 241 D HN 0.388 nan 8.370 nan 0.000 0.500 242 M N 2.545 122.209 119.600 0.107 0.000 2.371 242 M HA 0.131 4.610 4.480 -0.001 0.000 0.246 242 M C 0.672 177.026 176.300 0.091 0.000 1.103 242 M CA 0.215 55.557 55.300 0.070 0.000 1.010 242 M CB -0.407 32.203 32.600 0.016 0.000 1.457 242 M HN 0.276 nan 8.290 nan 0.000 0.486 243 N N -0.168 118.604 118.700 0.120 0.000 2.482 243 N HA 0.025 4.765 4.740 -0.001 0.000 0.179 243 N C -0.016 175.562 175.510 0.114 0.000 1.039 243 N CA 0.344 53.453 53.050 0.098 0.000 0.884 243 N CB 0.405 38.941 38.487 0.083 0.000 1.113 243 N HN 0.084 nan 8.380 nan 0.000 0.440 244 T N 2.013 116.654 114.554 0.145 0.000 2.779 244 T HA 0.093 4.442 4.350 -0.001 0.000 0.296 244 T C -0.465 174.387 174.700 0.253 0.000 0.938 244 T CA -0.021 62.145 62.100 0.111 0.000 1.119 244 T CB 0.385 69.244 68.868 -0.016 0.000 0.891 244 T HN 0.182 nan 8.240 nan 0.000 0.526 245 E N 3.645 123.952 120.200 0.180 0.000 2.369 245 E HA -0.295 4.054 4.350 -0.001 0.000 0.165 245 E C 0.524 177.293 176.600 0.282 0.000 1.622 245 E CA -0.075 56.467 56.400 0.237 0.000 0.660 245 E CB -1.071 28.801 29.700 0.287 0.000 1.085 245 E HN 0.769 nan 8.360 nan 0.000 0.346 246 N N -1.682 117.103 118.700 0.142 0.000 2.946 246 N HA -0.282 4.457 4.740 -0.001 0.000 0.223 246 N C 0.691 176.228 175.510 0.045 0.000 0.850 246 N CA 2.143 55.233 53.050 0.067 0.000 1.057 246 N CB -1.409 37.093 38.487 0.026 0.000 1.020 246 N HN 1.074 nan 8.380 nan 0.000 0.616 247 G N -1.341 107.542 108.800 0.138 0.000 2.725 247 G HA2 0.313 4.272 3.960 -0.001 0.000 0.220 247 G HA3 0.313 4.272 3.960 -0.001 0.000 0.220 247 G C 0.626 175.434 174.900 -0.153 0.000 1.357 247 G CA 0.944 46.107 45.100 0.106 0.000 0.866 247 G HN 1.442 nan 8.290 nan 0.000 0.548 248 G N -2.419 106.306 108.800 -0.125 0.000 2.132 248 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.228 248 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.228 248 G C 0.251 174.996 174.900 -0.260 0.000 1.000 248 G CA 0.862 45.825 45.100 -0.228 0.000 0.693 248 G HN 1.510 nan 8.290 nan 0.000 0.515 249 W N 0.898 122.211 121.300 0.022 0.000 2.338 249 W HA 0.564 5.223 4.660 -0.001 0.000 0.307 249 W C 0.570 177.124 176.519 0.058 0.000 1.167 249 W CA -0.449 56.928 57.345 0.052 0.000 1.208 249 W CB 1.156 30.657 29.460 0.068 0.000 1.228 249 W HN 0.050 nan 8.180 nan 0.000 0.499 250 T N 3.561 118.289 114.554 0.290 0.000 2.747 250 T HA 0.204 4.553 4.350 -0.001 0.000 0.301 250 T C 0.070 174.918 174.700 0.247 0.000 0.952 250 T CA -0.608 61.625 62.100 0.222 0.000 0.983 250 T CB 0.097 69.058 68.868 0.155 0.000 0.930 250 T HN 0.076 nan 8.240 nan 0.000 0.494 251 V N 6.065 126.145 119.914 0.278 0.000 2.446 251 V HA 0.098 4.217 4.120 -0.001 0.000 0.276 251 V C 1.468 177.623 176.094 0.101 0.000 1.030 251 V CA 0.148 62.583 62.300 0.224 0.000 1.033 251 V CB -0.269 31.771 31.823 0.362 0.000 0.993 251 V HN 0.903 nan 8.190 nan 0.000 0.477 252 I N 1.311 121.837 120.570 -0.074 0.000 4.035 252 I HA 0.391 4.561 4.170 -0.001 0.000 0.321 252 I C 0.662 176.454 176.117 -0.542 0.000 1.289 252 I CA 0.461 61.593 61.300 -0.281 0.000 1.236 252 I CB 0.373 38.234 38.000 -0.233 0.000 1.076 252 I HN 0.607 nan 8.210 nan 0.000 0.418 253 Q N 1.711 121.298 119.800 -0.354 0.000 2.320 253 Q HA 0.406 4.745 4.340 -0.001 0.000 0.272 253 Q C -1.951 173.954 176.000 -0.159 0.000 1.023 253 Q CA -0.647 55.038 55.803 -0.198 0.000 0.855 253 Q CB 2.357 31.190 28.738 0.158 0.000 1.367 253 Q HN 0.309 nan 8.270 nan 0.000 0.406 254 N N 1.843 120.476 118.700 -0.113 0.000 2.425 254 N HA 0.438 5.178 4.740 -0.001 0.000 0.289 254 N C -1.965 173.537 175.510 -0.014 0.000 1.074 254 N CA -0.418 52.601 53.050 -0.052 0.000 0.905 254 N CB 1.326 39.797 38.487 -0.027 0.000 1.586 254 N HN 0.465 nan 8.380 nan 0.000 0.490 255 R N 2.221 122.681 120.500 -0.067 0.000 2.561 255 R HA 0.402 4.741 4.340 -0.001 0.000 0.297 255 R C 0.074 176.316 176.300 -0.098 0.000 0.969 255 R CA -0.393 55.646 56.100 -0.103 0.000 0.879 255 R CB 1.692 31.921 30.300 -0.119 0.000 1.178 255 R HN 0.895 nan 8.270 nan 0.000 0.445 256 Q N -0.300 119.407 119.800 -0.155 0.000 2.399 256 Q HA 0.085 4.425 4.340 -0.001 0.000 0.205 256 Q C -0.594 175.273 176.000 -0.223 0.000 0.733 256 Q CA -0.037 55.676 55.803 -0.150 0.000 0.916 256 Q CB 0.555 29.229 28.738 -0.107 0.000 1.299 256 Q HN 0.503 nan 8.270 nan 0.000 0.455 257 D N 0.717 120.926 120.400 -0.317 0.000 2.602 257 D HA 0.481 5.121 4.640 -0.001 0.000 0.228 257 D C 0.507 176.285 176.300 -0.870 0.000 1.202 257 D CA -0.029 53.769 54.000 -0.336 0.000 1.084 257 D CB 0.024 40.796 40.800 -0.046 0.000 1.204 257 D HN 0.134 nan 8.370 nan 0.000 0.629 258 G N -1.350 107.244 108.800 -0.343 0.000 4.238 258 G HA2 0.212 4.171 3.960 -0.001 0.000 0.292 258 G HA3 0.212 4.171 3.960 -0.001 0.000 0.292 258 G C 0.589 175.481 174.900 -0.013 0.000 1.036 258 G CA 0.183 45.162 45.100 -0.202 0.000 0.812 258 G HN 0.406 nan 8.290 nan 0.000 0.489 259 S N -0.743 114.951 115.700 -0.010 0.000 2.555 259 S HA 0.208 4.677 4.470 -0.001 0.000 0.230 259 S C 0.525 175.167 174.600 0.069 0.000 0.978 259 S CA 0.079 58.298 58.200 0.032 0.000 0.934 259 S CB 0.341 63.555 63.200 0.024 0.000 0.766 259 S HN 0.036 nan 8.310 nan 0.000 0.533 260 V N 1.852 121.845 119.914 0.132 0.000 2.638 260 V HA 0.386 4.505 4.120 -0.001 0.000 0.306 260 V C -0.971 175.238 176.094 0.192 0.000 1.052 260 V CA -1.028 61.359 62.300 0.146 0.000 0.885 260 V CB 1.866 33.809 31.823 0.200 0.000 0.999 260 V HN 0.238 nan 8.190 nan 0.000 0.424 261 D N 2.411 122.823 120.400 0.021 0.000 2.390 261 D HA 0.253 4.892 4.640 -0.001 0.000 0.249 261 D C -0.084 176.118 176.300 -0.163 0.000 1.144 261 D CA 0.372 54.370 54.000 -0.002 0.000 0.880 261 D CB 0.775 41.525 40.800 -0.082 0.000 1.182 261 D HN 0.367 nan 8.370 nan 0.000 0.451 262 F N 1.347 121.260 119.950 -0.062 0.000 2.668 262 F HA 0.342 4.868 4.527 -0.001 0.000 0.301 262 F C 1.395 177.232 175.800 0.062 0.000 1.106 262 F CA -0.448 57.545 58.000 -0.013 0.000 1.289 262 F CB 1.170 40.276 39.000 0.177 0.000 1.006 262 F HN 0.450 nan 8.300 nan 0.000 0.535 263 G N 1.449 110.306 108.800 0.096 0.000 4.232 263 G HA2 0.430 4.389 3.960 -0.001 0.000 0.304 263 G HA3 0.430 4.389 3.960 -0.001 0.000 0.304 263 G C 0.150 175.154 174.900 0.173 0.000 1.295 263 G CA -0.346 44.834 45.100 0.133 0.000 1.398 263 G HN 0.057 nan 8.290 nan 0.000 0.571 264 R N 0.226 120.878 120.500 0.252 0.000 2.875 264 R HA 0.496 4.836 4.340 -0.001 0.000 0.251 264 R C 0.125 176.659 176.300 0.389 0.000 1.123 264 R CA -0.987 55.254 56.100 0.236 0.000 1.064 264 R CB 1.516 31.647 30.300 -0.283 0.000 1.205 264 R HN 0.111 nan 8.270 nan 0.000 0.503 265 K N 0.422 120.919 120.400 0.162 0.000 2.332 265 K HA -0.056 4.264 4.320 -0.001 0.000 0.246 265 K C 1.137 177.886 176.600 0.247 0.000 1.066 265 K CA -0.109 56.179 56.287 0.002 0.000 0.898 265 K CB 0.189 32.671 32.500 -0.030 0.000 1.192 265 K HN 0.636 nan 8.250 nan 0.000 0.509 266 W N 1.450 122.775 121.300 0.042 0.000 2.418 266 W HA -0.189 4.470 4.660 -0.001 0.000 0.292 266 W C 1.288 177.907 176.519 0.166 0.000 1.213 266 W CA 1.813 59.236 57.345 0.131 0.000 1.283 266 W CB -0.037 29.471 29.460 0.081 0.000 1.119 266 W HN 0.681 nan 8.180 nan 0.000 0.542 267 D N -0.099 120.445 120.400 0.241 0.000 2.097 267 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 267 D C -0.757 175.595 176.300 0.086 0.000 0.984 267 D CA 1.555 55.640 54.000 0.142 0.000 0.826 267 D CB -1.174 39.712 40.800 0.144 0.000 0.973 267 D HN -0.015 nan 8.370 nan 0.000 0.460 268 P HA -0.113 nan 4.420 nan 0.000 0.216 268 P C 0.821 178.251 177.300 0.216 0.000 1.150 268 P CA 1.089 64.282 63.100 0.154 0.000 0.837 268 P CB -0.137 31.604 31.700 0.068 0.000 0.786 269 Y N -0.131 120.240 120.300 0.118 0.000 2.373 269 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 269 Y C 2.491 178.219 175.900 -0.286 0.000 1.129 269 Y CA 1.259 59.320 58.100 -0.066 0.000 1.226 269 Y CB -0.345 37.982 38.460 -0.221 0.000 1.000 269 Y HN -0.112 nan 8.280 nan 0.000 0.549 270 K N -0.216 120.060 120.400 -0.206 0.000 2.031 270 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 270 K C 1.830 178.351 176.600 -0.131 0.000 1.049 270 K CA 1.324 57.454 56.287 -0.263 0.000 0.939 270 K CB 0.123 32.526 32.500 -0.162 0.000 0.717 270 K HN 0.202 nan 8.250 nan 0.000 0.438 271 Q N -0.366 119.400 119.800 -0.057 0.000 2.061 271 Q HA 0.128 4.467 4.340 -0.001 0.000 0.195 271 Q C 0.559 176.508 176.000 -0.085 0.000 0.967 271 Q CA 1.253 57.025 55.803 -0.052 0.000 0.829 271 Q CB 0.334 29.070 28.738 -0.004 0.000 0.900 271 Q HN 0.462 nan 8.270 nan 0.000 0.450 272 G N 1.234 110.002 108.800 -0.053 0.000 2.801 272 G HA2 0.146 4.105 3.960 -0.001 0.000 0.648 272 G HA3 0.146 4.105 3.960 -0.001 0.000 0.648 272 G C -0.939 173.932 174.900 -0.049 0.000 1.415 272 G CA -0.494 44.532 45.100 -0.123 0.000 0.887 272 G HN 0.155 nan 8.290 nan 0.000 0.627 273 F N 0.858 120.784 119.950 -0.041 0.000 2.631 273 F HA 0.977 5.503 4.527 -0.001 0.000 0.328 273 F C 0.854 176.631 175.800 -0.039 0.000 1.067 273 F CA -0.660 57.282 58.000 -0.096 0.000 0.969 273 F CB 1.391 40.252 39.000 -0.232 0.000 1.332 273 F HN 2.302 nan 8.300 nan 0.000 0.490 274 G N 1.161 110.116 108.800 0.259 0.000 2.660 274 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.247 274 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.247 274 G C -1.808 173.166 174.900 0.124 0.000 1.328 274 G CA -0.917 44.306 45.100 0.206 0.000 0.884 274 G HN 0.938 nan 8.290 nan 0.000 0.531 275 N N 0.143 118.915 118.700 0.120 0.000 2.425 275 N HA 0.410 5.150 4.740 -0.001 0.000 0.268 275 N C 1.525 176.951 175.510 -0.141 0.000 0.991 275 N CA -0.071 52.982 53.050 0.005 0.000 0.931 275 N CB 1.887 40.385 38.487 0.019 0.000 1.130 275 N HN 0.408 nan 8.380 nan 0.000 0.493 276 V N 1.171 120.858 119.914 -0.379 0.000 2.270 276 V HA -0.021 4.098 4.120 -0.001 0.000 0.245 276 V C 0.974 176.867 176.094 -0.335 0.000 1.043 276 V CA 1.637 63.463 62.300 -0.791 0.000 1.014 276 V CB -0.380 31.130 31.823 -0.522 0.000 0.645 276 V HN 0.814 nan 8.190 nan 0.000 0.447 277 A N -0.660 122.083 122.820 -0.128 0.000 2.574 277 A HA 0.672 4.991 4.320 -0.001 0.000 0.297 277 A C -0.304 177.271 177.584 -0.015 0.000 1.062 277 A CA 0.048 52.075 52.037 -0.016 0.000 0.686 277 A CB 1.545 20.630 19.000 0.142 0.000 1.285 277 A HN 0.305 nan 8.150 nan 0.000 0.403 278 T N -0.692 113.855 114.554 -0.012 0.000 2.940 278 T HA 0.576 4.925 4.350 -0.001 0.000 0.288 278 T C -0.120 174.568 174.700 -0.020 0.000 1.033 278 T CA -0.792 61.297 62.100 -0.018 0.000 1.033 278 T CB 0.830 69.685 68.868 -0.023 0.000 1.079 278 T HN 0.569 nan 8.240 nan 0.000 0.496 279 N N 1.655 120.333 118.700 -0.038 0.000 2.483 279 N HA 0.290 5.030 4.740 -0.001 0.000 0.264 279 N C 0.187 175.643 175.510 -0.090 0.000 1.197 279 N CA -0.116 52.890 53.050 -0.072 0.000 0.927 279 N CB 0.536 38.981 38.487 -0.070 0.000 1.065 279 N HN 0.803 nan 8.380 nan 0.000 0.461 280 T N -0.810 113.651 114.554 -0.154 0.000 2.832 280 T HA 0.074 4.423 4.350 -0.001 0.000 0.296 280 T C 0.019 174.627 174.700 -0.153 0.000 0.968 280 T CA -0.882 61.125 62.100 -0.156 0.000 1.107 280 T CB 0.932 69.667 68.868 -0.222 0.000 0.916 280 T HN 0.288 nan 8.240 nan 0.000 0.517 281 D N 1.743 122.086 120.400 -0.096 0.000 2.450 281 D HA 0.269 4.908 4.640 -0.001 0.000 0.247 281 D C 1.497 177.749 176.300 -0.080 0.000 1.162 281 D CA 1.597 55.552 54.000 -0.075 0.000 0.879 281 D CB 0.369 41.140 40.800 -0.047 0.000 1.163 281 D HN 1.050 nan 8.370 nan 0.000 0.472 282 G N 3.193 111.950 108.800 -0.073 0.000 2.159 282 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.256 282 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.256 282 G C 0.204 175.055 174.900 -0.082 0.000 0.977 282 G CA 0.137 45.201 45.100 -0.060 0.000 0.652 282 G HN 0.494 nan 8.290 nan 0.000 0.531 283 K N -0.080 120.233 120.400 -0.145 0.000 2.318 283 K HA 0.391 4.711 4.320 -0.001 0.000 0.249 283 K C 0.863 177.353 176.600 -0.184 0.000 0.942 283 K CA -0.362 55.792 56.287 -0.221 0.000 0.808 283 K CB 1.415 33.592 32.500 -0.537 0.000 1.189 283 K HN 0.185 nan 8.250 nan 0.000 0.428 284 N N 0.066 118.721 118.700 -0.076 0.000 2.463 284 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 284 N C 0.264 175.796 175.510 0.037 0.000 1.078 284 N CA 0.584 53.634 53.050 0.001 0.000 0.902 284 N CB -0.493 38.028 38.487 0.058 0.000 0.970 284 N HN 0.562 nan 8.380 nan 0.000 0.451 285 Y N -1.972 118.308 120.300 -0.032 0.000 2.487 285 Y HA 0.665 5.214 4.550 -0.001 0.000 0.337 285 Y C -0.564 175.315 175.900 -0.034 0.000 1.076 285 Y CA -2.156 55.914 58.100 -0.049 0.000 1.115 285 Y CB 0.694 39.109 38.460 -0.075 0.000 1.235 285 Y HN -0.195 nan 8.280 nan 0.000 0.468 286 c N 3.333 121.985 118.600 0.086 0.000 2.192 286 c HA 0.404 4.973 4.570 -0.001 0.000 0.337 286 c C 1.549 175.739 174.090 0.167 0.000 1.103 286 c CA 0.257 56.613 56.329 0.046 0.000 1.581 286 c CB -0.632 41.903 42.510 0.042 0.000 2.070 286 c HN 1.164 nan 8.230 nan 0.000 0.485 287 G N 2.641 111.517 108.800 0.127 0.000 2.595 287 G HA2 0.155 4.114 3.960 -0.001 0.000 0.213 287 G HA3 0.155 4.114 3.960 -0.001 0.000 0.213 287 G C 0.476 175.565 174.900 0.316 0.000 1.141 287 G CA 0.123 45.384 45.100 0.268 0.000 0.806 287 G HN 0.619 nan 8.290 nan 0.000 0.530 288 L N 2.446 123.766 121.223 0.162 0.000 2.312 288 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 288 L C -1.947 174.885 176.870 -0.064 0.000 1.070 288 L CA -2.067 52.816 54.840 0.071 0.000 0.805 288 L CB 1.945 44.006 42.059 0.004 0.000 1.174 288 L HN -0.020 nan 8.230 nan 0.000 0.434 289 P HA 0.249 nan 4.420 nan 0.000 0.276 289 P C -0.521 176.644 177.300 -0.225 0.000 1.244 289 P CA -0.280 62.419 63.100 -0.669 0.000 0.801 289 P CB 1.360 32.349 31.700 -1.185 0.000 1.006 290 G N 0.155 108.902 108.800 -0.088 0.000 2.685 290 G HA2 0.353 4.313 3.960 -0.001 0.000 0.298 290 G HA3 0.353 4.313 3.960 -0.001 0.000 0.298 290 G C -1.041 173.976 174.900 0.194 0.000 1.277 290 G CA -0.692 44.428 45.100 0.032 0.000 0.986 290 G HN 0.424 nan 8.290 nan 0.000 0.487 291 E N 0.075 120.396 120.200 0.201 0.000 2.257 291 E HA 0.392 4.741 4.350 -0.001 0.000 0.278 291 E C -1.280 175.602 176.600 0.470 0.000 1.049 291 E CA 0.173 56.766 56.400 0.322 0.000 0.876 291 E CB 0.843 30.730 29.700 0.312 0.000 1.035 291 E HN 0.477 nan 8.360 nan 0.000 0.419 292 Y N 1.003 121.477 120.300 0.290 0.000 2.565 292 Y HA 0.350 4.899 4.550 -0.001 0.000 0.330 292 Y C -1.972 174.018 175.900 0.151 0.000 1.150 292 Y CA -1.504 56.678 58.100 0.136 0.000 1.055 292 Y CB 0.765 39.240 38.460 0.027 0.000 1.337 292 Y HN 0.546 nan 8.280 nan 0.000 0.457 293 W N 6.921 127.904 121.300 -0.528 0.000 2.376 293 W HA 0.363 5.023 4.660 -0.001 0.000 0.312 293 W C -0.157 176.095 176.519 -0.445 0.000 1.060 293 W CA -0.943 56.029 57.345 -0.623 0.000 1.221 293 W CB 2.072 30.856 29.460 -1.127 0.000 1.281 293 W HN 0.930 nan 8.180 nan 0.000 0.456 294 L N 5.370 126.194 121.223 -0.665 0.000 2.083 294 L HA 0.130 4.469 4.340 -0.001 0.000 0.209 294 L C 0.891 177.528 176.870 -0.389 0.000 1.083 294 L CA 2.499 57.145 54.840 -0.323 0.000 0.752 294 L CB -0.733 41.166 42.059 -0.267 0.000 0.899 294 L HN 0.668 nan 8.230 nan 0.000 0.433 295 G N -1.556 106.894 108.800 -0.583 0.000 3.101 295 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.672 295 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.672 295 G C 0.045 174.760 174.900 -0.308 0.000 1.331 295 G CA -0.073 44.865 45.100 -0.268 0.000 0.925 295 G HN 0.240 nan 8.290 nan 0.000 0.596 296 N N 0.364 118.887 118.700 -0.294 0.000 2.205 296 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 296 N C 1.459 176.686 175.510 -0.471 0.000 1.015 296 N CA 1.407 54.054 53.050 -0.672 0.000 0.862 296 N CB 0.082 37.528 38.487 -1.734 0.000 0.986 296 N HN 0.518 nan 8.380 nan 0.000 0.429 297 D N 0.264 120.505 120.400 -0.265 0.000 2.224 297 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 297 D C 1.445 177.699 176.300 -0.078 0.000 0.965 297 D CA 0.928 54.904 54.000 -0.041 0.000 0.852 297 D CB 0.138 40.930 40.800 -0.013 0.000 0.947 297 D HN 0.261 nan 8.370 nan 0.000 0.494 298 K N -0.139 120.152 120.400 -0.180 0.000 2.262 298 K HA 0.153 4.472 4.320 -0.001 0.000 0.200 298 K C 1.987 178.540 176.600 -0.079 0.000 1.049 298 K CA 0.266 56.434 56.287 -0.198 0.000 0.979 298 K CB 0.591 32.825 32.500 -0.445 0.000 0.773 298 K HN 0.149 nan 8.250 nan 0.000 0.474 299 I N 0.004 120.510 120.570 -0.107 0.000 2.400 299 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 299 I C 2.319 178.429 176.117 -0.012 0.000 1.109 299 I CA 0.608 61.878 61.300 -0.049 0.000 1.425 299 I CB -0.422 37.532 38.000 -0.077 0.000 1.094 299 I HN 0.052 nan 8.210 nan 0.000 0.425 300 S N 1.021 116.720 115.700 -0.001 0.000 2.380 300 S HA -0.322 4.148 4.470 -0.001 0.000 0.217 300 S C 2.024 176.629 174.600 0.007 0.000 1.036 300 S CA 2.372 60.583 58.200 0.018 0.000 1.050 300 S CB -0.404 62.857 63.200 0.102 0.000 1.016 300 S HN 0.532 nan 8.310 nan 0.000 0.419 301 Q N 0.595 120.414 119.800 0.031 0.000 2.182 301 Q HA -0.182 4.157 4.340 -0.001 0.000 0.213 301 Q C 1.732 177.754 176.000 0.036 0.000 1.000 301 Q CA 2.092 57.917 55.803 0.036 0.000 0.889 301 Q CB -0.612 28.159 28.738 0.054 0.000 0.932 301 Q HN 0.605 nan 8.270 nan 0.000 0.415 302 L N 0.415 121.665 121.223 0.045 0.000 2.622 302 L HA -0.009 4.330 4.340 -0.001 0.000 0.233 302 L C 1.440 178.336 176.870 0.045 0.000 1.156 302 L CA 1.200 56.079 54.840 0.065 0.000 0.866 302 L CB -0.284 41.835 42.059 0.100 0.000 0.980 302 L HN 0.603 nan 8.230 nan 0.000 0.448 303 T N -6.131 108.419 114.554 -0.007 0.000 2.958 303 T HA 0.091 4.441 4.350 -0.001 0.000 0.256 303 T C 1.681 176.347 174.700 -0.057 0.000 0.983 303 T CA -0.359 61.706 62.100 -0.059 0.000 0.924 303 T CB 0.184 68.911 68.868 -0.236 0.000 1.136 303 T HN 0.141 nan 8.240 nan 0.000 0.506 304 R N 0.066 120.546 120.500 -0.033 0.000 2.334 304 R HA 0.453 4.793 4.340 -0.001 0.000 0.216 304 R C 1.795 178.094 176.300 -0.001 0.000 0.905 304 R CA -0.038 56.049 56.100 -0.022 0.000 1.064 304 R CB -0.135 30.156 30.300 -0.015 0.000 1.046 304 R HN 0.339 nan 8.270 nan 0.000 0.508 305 M N -0.226 119.380 119.600 0.010 0.000 2.476 305 M HA 0.054 4.534 4.480 -0.001 0.000 0.262 305 M C 0.789 177.100 176.300 0.018 0.000 1.079 305 M CA 0.757 56.067 55.300 0.017 0.000 1.104 305 M CB 0.526 33.141 32.600 0.024 0.000 1.409 305 M HN 0.269 nan 8.290 nan 0.000 0.467 306 G N -0.313 108.497 108.800 0.017 0.000 2.323 306 G HA2 0.208 4.167 3.960 -0.001 0.000 0.291 306 G HA3 0.208 4.167 3.960 -0.001 0.000 0.291 306 G C -3.105 171.812 174.900 0.027 0.000 1.278 306 G CA -0.984 44.131 45.100 0.025 0.000 0.860 306 G HN -0.121 nan 8.290 nan 0.000 0.504 307 P HA 0.335 nan 4.420 nan 0.000 0.270 307 P C -0.586 176.763 177.300 0.082 0.000 1.242 307 P CA 0.489 63.623 63.100 0.057 0.000 0.768 307 P CB 0.722 32.483 31.700 0.102 0.000 0.820 308 T N 2.741 117.329 114.554 0.057 0.000 2.848 308 T HA 0.366 4.715 4.350 -0.001 0.000 0.285 308 T C -0.078 174.688 174.700 0.109 0.000 0.995 308 T CA -0.769 61.393 62.100 0.103 0.000 0.970 308 T CB 1.650 70.590 68.868 0.121 0.000 0.976 308 T HN 0.419 nan 8.240 nan 0.000 0.441 309 E N 2.368 122.642 120.200 0.124 0.000 2.214 309 E HA 0.680 5.029 4.350 -0.001 0.000 0.274 309 E C -1.161 175.519 176.600 0.134 0.000 0.977 309 E CA -1.080 55.359 56.400 0.065 0.000 0.827 309 E CB 1.513 31.263 29.700 0.083 0.000 1.130 309 E HN 0.332 nan 8.360 nan 0.000 0.394 310 L N 3.025 124.210 121.223 -0.063 0.000 2.322 310 L HA 0.441 4.781 4.340 -0.001 0.000 0.281 310 L C -1.630 175.098 176.870 -0.237 0.000 1.014 310 L CA -0.947 53.780 54.840 -0.189 0.000 0.815 310 L CB 1.670 43.357 42.059 -0.620 0.000 1.247 310 L HN 0.670 nan 8.230 nan 0.000 0.421 311 L N 6.516 127.626 121.223 -0.188 0.000 2.343 311 L HA 0.620 4.959 4.340 -0.001 0.000 0.278 311 L C -1.273 175.462 176.870 -0.225 0.000 0.996 311 L CA -0.080 54.604 54.840 -0.260 0.000 0.831 311 L CB 1.237 42.906 42.059 -0.650 0.000 1.232 311 L HN 0.544 nan 8.230 nan 0.000 0.413 312 I N 4.734 125.208 120.570 -0.159 0.000 2.328 312 I HA 0.389 4.558 4.170 -0.001 0.000 0.287 312 I C -0.203 175.735 176.117 -0.299 0.000 1.012 312 I CA -0.320 60.872 61.300 -0.181 0.000 1.195 312 I CB 1.094 39.033 38.000 -0.102 0.000 1.350 312 I HN 0.571 nan 8.210 nan 0.000 0.464 313 E N 8.087 128.120 120.200 -0.279 0.000 2.179 313 E HA 0.687 5.037 4.350 -0.001 0.000 0.275 313 E C -0.680 175.751 176.600 -0.281 0.000 0.945 313 E CA -0.826 55.393 56.400 -0.302 0.000 0.792 313 E CB 2.323 31.868 29.700 -0.259 0.000 1.125 313 E HN 0.541 nan 8.360 nan 0.000 0.397 314 M N 0.409 119.809 119.600 -0.333 0.000 2.531 314 M HA 0.597 5.077 4.480 -0.001 0.000 0.286 314 M C -1.296 174.871 176.300 -0.220 0.000 1.232 314 M CA -0.816 54.333 55.300 -0.251 0.000 0.877 314 M CB 2.724 35.169 32.600 -0.258 0.000 1.726 314 M HN 0.371 nan 8.290 nan 0.000 0.463 315 E N 1.780 121.941 120.200 -0.065 0.000 2.292 315 E HA 0.316 4.665 4.350 -0.001 0.000 0.272 315 E C -1.576 175.119 176.600 0.159 0.000 0.881 315 E CA -0.576 55.836 56.400 0.020 0.000 0.754 315 E CB 2.341 32.003 29.700 -0.065 0.000 1.201 315 E HN 0.830 nan 8.360 nan 0.000 0.425 316 D N 1.726 122.349 120.400 0.371 0.000 2.425 316 D HA 0.018 4.657 4.640 -0.001 0.000 0.274 316 D C 0.244 176.623 176.300 0.131 0.000 1.242 316 D CA -0.210 54.031 54.000 0.402 0.000 1.060 316 D CB 0.190 41.228 40.800 0.397 0.000 1.112 316 D HN 0.512 nan 8.370 nan 0.000 0.561 317 W N -0.769 120.643 121.300 0.188 0.000 3.305 317 W HA 0.283 4.942 4.660 -0.001 0.000 0.392 317 W C 1.025 177.569 176.519 0.043 0.000 1.121 317 W CA -0.285 57.085 57.345 0.042 0.000 1.909 317 W CB 0.089 29.523 29.460 -0.044 0.000 1.065 317 W HN 0.531 nan 8.180 nan 0.000 0.714 318 K N -1.788 118.733 120.400 0.202 0.000 2.585 318 K HA 0.511 4.831 4.320 -0.001 0.000 0.210 318 K C 1.182 177.835 176.600 0.089 0.000 1.294 318 K CA 0.523 56.889 56.287 0.132 0.000 1.025 318 K CB 0.778 33.348 32.500 0.116 0.000 1.076 318 K HN -0.074 nan 8.250 nan 0.000 0.613 319 G N 0.989 109.839 108.800 0.084 0.000 2.255 319 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.196 319 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.196 319 G C -0.825 174.119 174.900 0.074 0.000 0.998 319 G CA -0.158 44.975 45.100 0.055 0.000 0.656 319 G HN 0.289 nan 8.290 nan 0.000 0.490 320 D N 1.615 122.102 120.400 0.144 0.000 2.390 320 D HA 0.445 5.084 4.640 -0.001 0.000 0.249 320 D C 0.402 176.783 176.300 0.135 0.000 1.144 320 D CA 0.604 54.717 54.000 0.189 0.000 0.880 320 D CB 0.998 42.003 40.800 0.343 0.000 1.182 320 D HN 0.364 nan 8.370 nan 0.000 0.451 321 K N 0.931 121.320 120.400 -0.019 0.000 2.292 321 K HA 0.571 4.890 4.320 -0.001 0.000 0.257 321 K C -0.556 175.839 176.600 -0.341 0.000 0.940 321 K CA -0.922 55.255 56.287 -0.183 0.000 0.811 321 K CB 2.197 34.614 32.500 -0.137 0.000 1.120 321 K HN 0.231 nan 8.250 nan 0.000 0.428 322 V N -0.767 118.797 119.914 -0.584 0.000 3.078 322 V HA 0.640 4.760 4.120 -0.001 0.000 0.311 322 V C -1.132 174.636 176.094 -0.544 0.000 1.138 322 V CA -1.177 60.738 62.300 -0.643 0.000 1.007 322 V CB 1.766 32.937 31.823 -1.088 0.000 1.045 322 V HN 0.844 nan 8.190 nan 0.000 0.432 323 K N 1.778 121.920 120.400 -0.430 0.000 2.385 323 K HA 0.956 5.276 4.320 -0.001 0.000 0.248 323 K C -0.841 175.567 176.600 -0.319 0.000 0.955 323 K CA -0.592 55.477 56.287 -0.363 0.000 0.816 323 K CB 2.613 34.946 32.500 -0.278 0.000 1.250 323 K HN 1.340 nan 8.250 nan 0.000 0.434 324 A N 2.733 125.387 122.820 -0.277 0.000 2.409 324 A HA 0.294 4.613 4.320 -0.001 0.000 0.300 324 A C -1.591 175.949 177.584 -0.075 0.000 1.273 324 A CA -0.643 51.325 52.037 -0.114 0.000 0.774 324 A CB 0.385 19.361 19.000 -0.039 0.000 1.144 324 A HN 0.792 nan 8.150 nan 0.000 0.472 325 H N 2.016 120.879 119.070 -0.345 0.000 2.466 325 H HA 0.571 5.126 4.556 -0.001 0.000 0.338 325 H C -1.757 173.331 175.328 -0.399 0.000 1.091 325 H CA -0.136 55.755 56.048 -0.261 0.000 1.207 325 H CB 1.134 30.762 29.762 -0.222 0.000 1.466 325 H HN 0.619 nan 8.280 nan 0.000 0.493 326 Y N 1.910 122.013 120.300 -0.329 0.000 2.361 326 Y HA 0.214 4.763 4.550 -0.001 0.000 0.337 326 Y C 1.221 176.952 175.900 -0.282 0.000 0.965 326 Y CA -0.344 57.658 58.100 -0.164 0.000 1.091 326 Y CB 2.233 40.652 38.460 -0.067 0.000 1.182 326 Y HN 0.840 nan 8.280 nan 0.000 0.450 327 G N 2.045 110.785 108.800 -0.101 0.000 2.404 327 G HA2 0.063 4.022 3.960 -0.001 0.000 0.215 327 G HA3 0.063 4.022 3.960 -0.001 0.000 0.215 327 G C 0.614 175.259 174.900 -0.425 0.000 1.174 327 G CA 0.691 45.552 45.100 -0.399 0.000 0.780 327 G HN 0.830 nan 8.290 nan 0.000 0.537 328 G N -0.956 107.746 108.800 -0.164 0.000 2.416 328 G HA2 0.511 4.470 3.960 -0.001 0.000 0.324 328 G HA3 0.511 4.470 3.960 -0.001 0.000 0.324 328 G C -1.849 173.092 174.900 0.067 0.000 1.194 328 G CA -0.666 44.382 45.100 -0.087 0.000 0.922 328 G HN 0.183 nan 8.290 nan 0.000 0.467 329 F N 2.828 122.706 119.950 -0.121 0.000 2.730 329 F HA 0.606 5.132 4.527 -0.001 0.000 0.335 329 F C -0.410 175.324 175.800 -0.110 0.000 1.212 329 F CA -0.839 57.081 58.000 -0.132 0.000 1.016 329 F CB 1.958 40.892 39.000 -0.110 0.000 1.290 329 F HN 0.585 nan 8.300 nan 0.000 0.495 330 T N 3.131 117.307 114.554 -0.629 0.000 2.921 330 T HA 0.768 5.117 4.350 -0.001 0.000 0.297 330 T C -1.460 172.878 174.700 -0.603 0.000 1.013 330 T CA -0.833 60.932 62.100 -0.559 0.000 0.990 330 T CB 1.463 70.174 68.868 -0.261 0.000 1.023 330 T HN 0.368 nan 8.240 nan 0.000 0.447 331 V N 3.665 123.280 119.914 -0.497 0.000 2.448 331 V HA 0.428 4.547 4.120 -0.001 0.000 0.295 331 V C -0.044 176.031 176.094 -0.031 0.000 1.025 331 V CA -0.922 61.239 62.300 -0.231 0.000 0.859 331 V CB 1.707 33.468 31.823 -0.103 0.000 0.988 331 V HN 0.863 nan 8.190 nan 0.000 0.431 332 Q N 2.712 122.544 119.800 0.052 0.000 2.407 332 Q HA 0.265 4.604 4.340 -0.001 0.000 0.214 332 Q C 0.203 176.291 176.000 0.147 0.000 1.043 332 Q CA -0.309 55.539 55.803 0.075 0.000 0.983 332 Q CB 0.633 29.410 28.738 0.065 0.000 1.211 332 Q HN 0.926 nan 8.270 nan 0.000 0.564 333 N N -0.696 118.040 118.700 0.061 0.000 2.328 333 N HA -0.070 4.669 4.740 -0.001 0.000 0.277 333 N C 0.694 175.997 175.510 -0.345 0.000 1.286 333 N CA -0.178 52.875 53.050 0.006 0.000 0.949 333 N CB 0.271 38.767 38.487 0.016 0.000 1.136 333 N HN 0.637 nan 8.380 nan 0.000 0.550 334 E N -1.095 118.833 120.200 -0.452 0.000 2.150 334 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 334 E C 1.624 178.079 176.600 -0.241 0.000 0.985 334 E CA 0.989 57.011 56.400 -0.629 0.000 0.814 334 E CB -0.280 29.326 29.700 -0.157 0.000 0.752 334 E HN 0.660 nan 8.360 nan 0.000 0.466 335 A N 1.055 123.802 122.820 -0.121 0.000 2.019 335 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 335 A C 1.586 179.146 177.584 -0.039 0.000 1.164 335 A CA 1.138 53.141 52.037 -0.057 0.000 0.644 335 A CB -0.195 18.789 19.000 -0.027 0.000 0.805 335 A HN 0.248 nan 8.150 nan 0.000 0.449 336 N N -0.476 118.212 118.700 -0.020 0.000 2.238 336 N HA 0.102 4.841 4.740 -0.001 0.000 0.222 336 N C -0.669 174.966 175.510 0.208 0.000 1.133 336 N CA 0.068 53.174 53.050 0.093 0.000 0.854 336 N CB 0.346 38.909 38.487 0.127 0.000 1.041 336 N HN 0.395 nan 8.380 nan 0.000 0.510 337 K N 0.419 120.862 120.400 0.071 0.000 3.069 337 K HA -0.222 4.097 4.320 -0.001 0.000 0.267 337 K C -1.044 175.856 176.600 0.499 0.000 1.082 337 K CA 0.302 56.742 56.287 0.255 0.000 0.782 337 K CB -1.973 30.655 32.500 0.213 0.000 1.230 337 K HN 0.309 nan 8.250 nan 0.000 0.488 338 Y N -1.437 119.109 120.300 0.410 0.000 2.988 338 Y HA -0.290 4.259 4.550 -0.001 0.000 0.193 338 Y C 0.700 176.912 175.900 0.522 0.000 1.388 338 Y CA 1.126 59.446 58.100 0.367 0.000 0.904 338 Y CB -1.712 36.877 38.460 0.215 0.000 1.297 338 Y HN 0.432 nan 8.280 nan 0.000 0.432 339 Q N 1.700 121.745 119.800 0.408 0.000 2.296 339 Q HA 0.480 4.819 4.340 -0.001 0.000 0.262 339 Q C 0.117 176.086 176.000 -0.052 0.000 0.981 339 Q CA -0.509 55.383 55.803 0.148 0.000 0.905 339 Q CB 0.797 29.504 28.738 -0.051 0.000 1.186 339 Q HN 0.623 nan 8.270 nan 0.000 0.399 340 I N 2.357 122.737 120.570 -0.317 0.000 2.532 340 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 340 I C -0.793 175.076 176.117 -0.413 0.000 1.014 340 I CA 0.060 60.982 61.300 -0.630 0.000 1.340 340 I CB 1.332 38.488 38.000 -1.406 0.000 1.422 340 I HN 0.544 nan 8.210 nan 0.000 0.528 341 S N 6.974 122.453 115.700 -0.369 0.000 2.736 341 S HA 0.620 5.089 4.470 -0.001 0.000 0.285 341 S C -1.123 173.376 174.600 -0.169 0.000 1.163 341 S CA -0.587 57.471 58.200 -0.236 0.000 1.025 341 S CB 0.985 64.073 63.200 -0.186 0.000 1.030 341 S HN 0.531 nan 8.310 nan 0.000 0.486 342 V N 3.119 122.952 119.914 -0.134 0.000 2.735 342 V HA 0.917 5.037 4.120 -0.001 0.000 0.310 342 V C -0.709 175.394 176.094 0.015 0.000 1.061 342 V CA -0.978 61.268 62.300 -0.089 0.000 0.913 342 V CB 1.163 32.772 31.823 -0.357 0.000 1.005 342 V HN 1.017 nan 8.190 nan 0.000 0.428 343 N N 1.000 119.769 118.700 0.115 0.000 2.825 343 N HA 0.568 5.307 4.740 -0.001 0.000 0.253 343 N C -1.252 174.365 175.510 0.179 0.000 1.426 343 N CA -1.145 51.990 53.050 0.143 0.000 0.851 343 N CB 1.579 40.094 38.487 0.047 0.000 1.470 343 N HN 0.720 nan 8.380 nan 0.000 0.517 344 K N -0.572 119.908 120.400 0.134 0.000 4.326 344 K HA -0.265 4.054 4.320 -0.001 0.000 0.299 344 K C -1.506 175.141 176.600 0.080 0.000 1.005 344 K CA 0.258 56.592 56.287 0.078 0.000 0.935 344 K CB -1.497 30.992 32.500 -0.018 0.000 1.551 344 K HN 0.561 nan 8.250 nan 0.000 0.438 345 Y N 1.975 122.253 120.300 -0.036 0.000 2.309 345 Y HA 0.370 4.919 4.550 -0.001 0.000 0.327 345 Y C 0.187 175.993 175.900 -0.156 0.000 1.172 345 Y CA -0.281 57.675 58.100 -0.240 0.000 1.280 345 Y CB 0.919 39.267 38.460 -0.186 0.000 1.234 345 Y HN 0.396 nan 8.280 nan 0.000 0.512 346 R N 3.881 123.707 120.500 -1.124 0.000 2.536 346 R HA 0.602 4.941 4.340 -0.001 0.000 0.269 346 R C -1.201 174.551 176.300 -0.913 0.000 1.113 346 R CA 0.107 55.692 56.100 -0.858 0.000 0.948 346 R CB 1.236 31.340 30.300 -0.328 0.000 1.237 346 R HN 1.093 nan 8.270 nan 0.000 0.441 347 G N 0.284 108.658 108.800 -0.710 0.000 2.351 347 G HA2 0.079 4.038 3.960 -0.001 0.000 0.279 347 G HA3 0.079 4.038 3.960 -0.001 0.000 0.279 347 G C -0.110 174.676 174.900 -0.190 0.000 1.297 347 G CA 0.025 44.888 45.100 -0.396 0.000 0.886 347 G HN 0.576 nan 8.290 nan 0.000 0.493 348 T N -2.941 111.531 114.554 -0.138 0.000 2.958 348 T HA 0.531 4.880 4.350 -0.001 0.000 0.256 348 T C 2.245 176.898 174.700 -0.079 0.000 0.983 348 T CA 1.466 63.516 62.100 -0.084 0.000 0.924 348 T CB 0.559 69.343 68.868 -0.140 0.000 1.136 348 T HN 1.617 nan 8.240 nan 0.000 0.506 349 A N 1.777 124.499 122.820 -0.163 0.000 1.969 349 A HA 0.573 4.893 4.320 -0.001 0.000 0.218 349 A C 1.537 179.274 177.584 0.254 0.000 1.169 349 A CA 0.893 52.787 52.037 -0.238 0.000 0.635 349 A CB -1.042 17.582 19.000 -0.626 0.000 0.810 349 A HN 1.651 nan 8.150 nan 0.000 0.445 350 G N -1.249 107.795 108.800 0.407 0.000 2.742 350 G HA2 0.004 3.963 3.960 -0.001 0.000 0.686 350 G HA3 0.004 3.963 3.960 -0.001 0.000 0.686 350 G C -0.837 174.270 174.900 0.345 0.000 1.220 350 G CA -0.258 45.090 45.100 0.414 0.000 0.783 350 G HN 0.404 nan 8.290 nan 0.000 0.646 351 N N 0.868 119.437 118.700 -0.218 0.000 2.466 351 N HA 0.497 5.236 4.740 -0.001 0.000 0.263 351 N C 1.183 176.629 175.510 -0.106 0.000 1.178 351 N CA 0.658 53.433 53.050 -0.459 0.000 0.983 351 N CB 0.958 38.907 38.487 -0.897 0.000 1.331 351 N HN 1.027 nan 8.380 nan 0.000 0.500 352 A N 3.911 126.712 122.820 -0.032 0.000 2.044 352 A HA 0.140 4.460 4.320 -0.001 0.000 0.213 352 A C 1.934 179.507 177.584 -0.019 0.000 1.169 352 A CA 0.356 52.252 52.037 -0.236 0.000 0.724 352 A CB 0.013 18.462 19.000 -0.919 0.000 0.840 352 A HN 0.615 nan 8.150 nan 0.000 0.463 353 L N -1.301 119.972 121.223 0.084 0.000 2.127 353 L HA 0.004 4.343 4.340 -0.001 0.000 0.203 353 L C 2.722 179.627 176.870 0.060 0.000 1.080 353 L CA 1.013 55.925 54.840 0.120 0.000 0.768 353 L CB -0.377 41.636 42.059 -0.076 0.000 0.924 353 L HN 0.350 nan 8.230 nan 0.000 0.444 354 M N -0.864 118.774 119.600 0.063 0.000 2.412 354 M HA -0.055 4.425 4.480 -0.001 0.000 0.263 354 M C 1.424 177.719 176.300 -0.009 0.000 1.122 354 M CA 1.212 56.532 55.300 0.034 0.000 1.179 354 M CB -0.101 32.557 32.600 0.097 0.000 1.335 354 M HN 0.147 nan 8.290 nan 0.000 0.465 355 D N -0.265 120.114 120.400 -0.035 0.000 2.259 355 D HA 0.228 4.867 4.640 -0.001 0.000 0.216 355 D C 1.210 177.472 176.300 -0.063 0.000 0.961 355 D CA 1.218 55.187 54.000 -0.052 0.000 0.878 355 D CB 0.287 41.044 40.800 -0.072 0.000 1.009 355 D HN 0.424 nan 8.370 nan 0.000 0.490 356 G N 0.476 109.231 108.800 -0.075 0.000 2.428 356 G HA2 0.142 4.102 3.960 -0.001 0.000 0.202 356 G HA3 0.142 4.102 3.960 -0.001 0.000 0.202 356 G C -0.566 174.272 174.900 -0.103 0.000 1.247 356 G CA -0.291 44.749 45.100 -0.101 0.000 1.020 356 G HN 0.476 nan 8.290 nan 0.000 0.529 357 A N -0.432 122.322 122.820 -0.110 0.000 2.388 357 A HA 0.694 5.014 4.320 -0.001 0.000 0.257 357 A C 1.472 179.023 177.584 -0.054 0.000 1.095 357 A CA 1.121 53.104 52.037 -0.091 0.000 0.791 357 A CB 0.765 19.698 19.000 -0.112 0.000 1.029 357 A HN 1.633 nan 8.150 nan 0.000 0.489 358 S N 0.672 116.358 115.700 -0.022 0.000 2.414 358 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 358 S C 1.730 176.326 174.600 -0.008 0.000 1.022 358 S CA 1.235 59.433 58.200 -0.003 0.000 0.958 358 S CB -0.069 63.150 63.200 0.031 0.000 0.797 358 S HN 0.868 nan 8.310 nan 0.000 0.493 359 Q N 1.058 120.850 119.800 -0.014 0.000 2.282 359 Q HA 0.211 4.550 4.340 -0.001 0.000 0.205 359 Q C -0.142 175.842 176.000 -0.028 0.000 0.915 359 Q CA 0.175 55.969 55.803 -0.015 0.000 0.949 359 Q CB -0.403 28.329 28.738 -0.010 0.000 1.035 359 Q HN 0.422 nan 8.270 nan 0.000 0.484 360 L N 1.046 122.246 121.223 -0.038 0.000 2.362 360 L HA 0.584 4.923 4.340 -0.001 0.000 0.271 360 L C -0.278 176.569 176.870 -0.038 0.000 1.002 360 L CA -0.785 54.027 54.840 -0.046 0.000 0.818 360 L CB 1.929 43.946 42.059 -0.069 0.000 1.298 360 L HN 0.026 nan 8.230 nan 0.000 0.420 361 M N 1.263 120.842 119.600 -0.035 0.000 2.465 361 M HA 0.531 5.010 4.480 -0.001 0.000 0.316 361 M C 0.657 176.940 176.300 -0.029 0.000 1.121 361 M CA -0.209 55.075 55.300 -0.027 0.000 0.934 361 M CB 1.397 33.985 32.600 -0.020 0.000 1.692 361 M HN 0.844 nan 8.290 nan 0.000 0.444 362 G N 2.356 111.140 108.800 -0.026 0.000 2.543 362 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.286 362 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.286 362 G C 0.681 175.562 174.900 -0.030 0.000 1.153 362 G CA 0.646 45.732 45.100 -0.024 0.000 0.968 362 G HN 0.767 nan 8.290 nan 0.000 0.544 363 E N 0.587 120.769 120.200 -0.030 0.000 2.152 363 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 363 E C 2.401 178.970 176.600 -0.052 0.000 0.983 363 E CA 1.038 57.418 56.400 -0.034 0.000 0.818 363 E CB -0.148 29.537 29.700 -0.025 0.000 0.758 363 E HN 0.423 nan 8.360 nan 0.000 0.467 364 N N 0.836 119.502 118.700 -0.058 0.000 2.166 364 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 364 N C 1.739 177.193 175.510 -0.094 0.000 1.019 364 N CA 0.903 53.905 53.050 -0.080 0.000 0.856 364 N CB -0.360 38.082 38.487 -0.074 0.000 0.993 364 N HN 0.184 nan 8.380 nan 0.000 0.426 365 R N 0.506 120.960 120.500 -0.076 0.000 2.090 365 R HA -0.001 4.339 4.340 -0.001 0.000 0.228 365 R C 1.352 177.601 176.300 -0.084 0.000 1.110 365 R CA 1.320 57.372 56.100 -0.081 0.000 0.973 365 R CB -0.131 30.134 30.300 -0.060 0.000 0.869 365 R HN 0.148 nan 8.270 nan 0.000 0.440 366 T N 2.007 116.520 114.554 -0.069 0.000 2.821 366 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 366 T C 1.683 176.337 174.700 -0.076 0.000 1.046 366 T CA 1.651 63.714 62.100 -0.062 0.000 1.139 366 T CB -0.146 68.697 68.868 -0.041 0.000 0.871 366 T HN 0.465 nan 8.240 nan 0.000 0.454 367 M N 1.720 121.267 119.600 -0.089 0.000 2.618 367 M HA 0.168 4.647 4.480 -0.001 0.000 0.240 367 M C 1.441 177.651 176.300 -0.150 0.000 1.123 367 M CA 0.795 56.033 55.300 -0.103 0.000 1.060 367 M CB -0.570 31.965 32.600 -0.107 0.000 1.535 367 M HN 0.124 nan 8.290 nan 0.000 0.507 368 T N -1.916 112.535 114.554 -0.173 0.000 3.054 368 T HA 0.410 4.759 4.350 -0.001 0.000 0.255 368 T C 0.529 175.031 174.700 -0.330 0.000 1.035 368 T CA -0.427 61.526 62.100 -0.244 0.000 0.941 368 T CB -0.281 68.456 68.868 -0.219 0.000 1.026 368 T HN 0.379 nan 8.240 nan 0.000 0.533 369 I N 2.733 123.168 120.570 -0.225 0.000 2.533 369 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 369 I C 1.528 177.511 176.117 -0.223 0.000 1.109 369 I CA -0.319 60.873 61.300 -0.180 0.000 1.412 369 I CB 0.627 38.571 38.000 -0.094 0.000 1.396 369 I HN 0.244 nan 8.210 nan 0.000 0.543 370 H N 3.411 122.472 119.070 -0.014 0.000 2.547 370 H HA 0.052 4.608 4.556 -0.001 0.000 0.272 370 H C 0.593 175.852 175.328 -0.115 0.000 0.971 370 H CA 0.133 56.172 56.048 -0.015 0.000 1.245 370 H CB 0.081 29.866 29.762 0.039 0.000 1.440 370 H HN 0.511 nan 8.280 nan 0.000 0.540 371 N N 0.777 119.461 118.700 -0.025 0.000 2.434 371 N HA 0.046 4.785 4.740 -0.001 0.000 0.268 371 N C 0.896 176.330 175.510 -0.125 0.000 1.256 371 N CA 1.191 54.177 53.050 -0.106 0.000 0.914 371 N CB 0.078 38.518 38.487 -0.078 0.000 1.088 371 N HN 0.544 nan 8.380 nan 0.000 0.478 372 G N 2.620 111.305 108.800 -0.191 0.000 2.130 372 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 372 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 372 G C -0.283 174.431 174.900 -0.310 0.000 0.999 372 G CA -0.112 44.852 45.100 -0.228 0.000 0.686 372 G HN 0.478 nan 8.290 nan 0.000 0.515 373 M N -0.300 119.156 119.600 -0.240 0.000 2.537 373 M HA 0.706 5.186 4.480 -0.001 0.000 0.324 373 M C 0.336 176.599 176.300 -0.063 0.000 1.187 373 M CA -1.579 53.627 55.300 -0.157 0.000 0.993 373 M CB 0.815 33.458 32.600 0.071 0.000 1.666 373 M HN 0.007 nan 8.290 nan 0.000 0.461 374 F N 0.405 120.531 119.950 0.293 0.000 2.370 374 F HA 0.399 4.925 4.527 -0.001 0.000 0.324 374 F C 0.256 176.304 175.800 0.415 0.000 1.116 374 F CA -0.384 57.848 58.000 0.387 0.000 1.123 374 F CB 0.398 39.559 39.000 0.268 0.000 1.238 374 F HN 0.329 nan 8.300 nan 0.000 0.536 375 F N 1.024 121.259 119.950 0.475 0.000 2.443 375 F HA 0.381 4.908 4.527 -0.001 0.000 0.353 375 F C 0.052 176.047 175.800 0.326 0.000 1.101 375 F CA 0.308 58.341 58.000 0.056 0.000 1.226 375 F CB 0.476 39.420 39.000 -0.092 0.000 1.140 375 F HN 0.273 nan 8.300 nan 0.000 0.557 376 S N 2.758 118.411 115.700 -0.078 0.000 2.672 376 S HA 0.434 4.903 4.470 -0.001 0.000 0.291 376 S C -0.464 174.192 174.600 0.094 0.000 1.145 376 S CA -0.887 57.436 58.200 0.204 0.000 1.013 376 S CB 1.513 64.862 63.200 0.249 0.000 1.017 376 S HN 0.748 nan 8.310 nan 0.000 0.487 377 T N -0.349 114.380 114.554 0.291 0.000 2.937 377 T HA 0.467 4.816 4.350 -0.001 0.000 0.283 377 T C 0.806 175.618 174.700 0.186 0.000 1.012 377 T CA -0.870 61.354 62.100 0.206 0.000 0.997 377 T CB 0.381 69.424 68.868 0.293 0.000 1.136 377 T HN 0.648 nan 8.240 nan 0.000 0.551 378 Y N 0.155 120.531 120.300 0.126 0.000 2.632 378 Y HA 0.141 4.691 4.550 -0.001 0.000 0.301 378 Y C 1.224 177.168 175.900 0.075 0.000 1.172 378 Y CA 0.682 58.830 58.100 0.079 0.000 1.328 378 Y CB -0.527 37.970 38.460 0.062 0.000 1.016 378 Y HN 0.659 nan 8.280 nan 0.000 0.529 379 D N -0.208 120.053 120.400 -0.231 0.000 2.441 379 D HA 0.134 4.774 4.640 -0.001 0.000 0.210 379 D C 0.031 176.277 176.300 -0.089 0.000 1.102 379 D CA -0.143 53.752 54.000 -0.175 0.000 0.840 379 D CB 0.067 40.710 40.800 -0.262 0.000 0.990 379 D HN 0.222 nan 8.370 nan 0.000 0.505 380 R N 1.124 121.602 120.500 -0.037 0.000 2.521 380 R HA 0.260 4.599 4.340 -0.001 0.000 0.295 380 R C -1.880 174.401 176.300 -0.032 0.000 1.183 380 R CA -0.473 55.557 56.100 -0.117 0.000 0.957 380 R CB 0.894 30.996 30.300 -0.330 0.000 1.171 380 R HN -0.219 nan 8.270 nan 0.000 0.494 381 D N 2.024 122.395 120.400 -0.048 0.000 2.336 381 D HA 0.212 4.851 4.640 -0.001 0.000 0.249 381 D C -0.264 176.034 176.300 -0.003 0.000 1.213 381 D CA 0.206 54.208 54.000 0.002 0.000 0.870 381 D CB 0.774 41.563 40.800 -0.018 0.000 1.076 381 D HN 0.439 nan 8.370 nan 0.000 0.483 382 N N 2.546 121.296 118.700 0.082 0.000 2.116 382 N HA 0.056 4.796 4.740 -0.001 0.000 0.230 382 N C -0.903 174.749 175.510 0.237 0.000 1.326 382 N CA -0.273 52.839 53.050 0.104 0.000 0.867 382 N CB 0.374 38.938 38.487 0.130 0.000 1.174 382 N HN 0.541 nan 8.380 nan 0.000 0.506 383 D N -0.950 119.595 120.400 0.243 0.000 2.371 383 D HA 0.214 4.853 4.640 -0.001 0.000 0.242 383 D C 1.361 177.826 176.300 0.276 0.000 1.218 383 D CA -0.358 53.822 54.000 0.300 0.000 0.945 383 D CB 0.441 41.432 40.800 0.319 0.000 1.137 383 D HN -0.022 nan 8.370 nan 0.000 0.464 384 G N -0.847 108.115 108.800 0.270 0.000 3.332 384 G HA2 0.023 3.982 3.960 -0.001 0.000 0.242 384 G HA3 0.023 3.982 3.960 -0.001 0.000 0.242 384 G C -0.918 174.144 174.900 0.270 0.000 1.276 384 G CA -0.645 44.592 45.100 0.228 0.000 0.988 384 G HN 0.422 nan 8.290 nan 0.000 0.517 385 W N 1.559 122.894 121.300 0.060 0.000 2.298 385 W HA 0.591 5.250 4.660 -0.001 0.000 0.327 385 W C -0.673 175.859 176.519 0.022 0.000 0.988 385 W CA -2.221 55.143 57.345 0.032 0.000 1.448 385 W CB 0.177 29.649 29.460 0.020 0.000 1.243 385 W HN -0.171 nan 8.180 nan 0.000 0.388 386 L N 6.493 127.818 121.223 0.170 0.000 2.369 386 L HA 0.381 4.720 4.340 -0.001 0.000 0.279 386 L C 0.781 177.559 176.870 -0.153 0.000 1.108 386 L CA 0.409 55.249 54.840 0.000 0.000 0.852 386 L CB 0.590 42.676 42.059 0.045 0.000 1.169 386 L HN 0.319 nan 8.230 nan 0.000 0.452 387 T N -0.067 114.339 114.554 -0.246 0.000 2.792 387 T HA 0.325 4.675 4.350 -0.001 0.000 0.303 387 T C 0.526 175.100 174.700 -0.209 0.000 1.310 387 T CA 0.118 62.035 62.100 -0.306 0.000 1.007 387 T CB 1.694 70.191 68.868 -0.618 0.000 1.335 387 T HN 0.561 nan 8.240 nan 0.000 0.504 388 S N 0.207 115.801 115.700 -0.177 0.000 2.514 388 S HA 0.246 4.715 4.470 -0.001 0.000 0.223 388 S C 0.442 174.966 174.600 -0.126 0.000 1.046 388 S CA -0.115 58.010 58.200 -0.124 0.000 0.914 388 S CB -0.025 63.124 63.200 -0.085 0.000 0.807 388 S HN 0.716 nan 8.310 nan 0.000 0.497 389 D N 3.827 124.134 120.400 -0.156 0.000 2.383 389 D HA 0.178 4.817 4.640 -0.001 0.000 0.252 389 D C -1.368 174.843 176.300 -0.148 0.000 1.166 389 D CA -1.435 52.486 54.000 -0.132 0.000 0.879 389 D CB 1.708 42.431 40.800 -0.129 0.000 1.164 389 D HN 0.106 nan 8.370 nan 0.000 0.462 390 P HA -0.077 nan 4.420 nan 0.000 0.221 390 P C 1.078 178.336 177.300 -0.071 0.000 1.150 390 P CA 0.726 63.780 63.100 -0.076 0.000 0.800 390 P CB 0.451 32.127 31.700 -0.040 0.000 0.787 391 R N -0.072 120.391 120.500 -0.062 0.000 2.153 391 R HA 0.047 4.387 4.340 -0.001 0.000 0.218 391 R C 0.946 177.200 176.300 -0.078 0.000 1.072 391 R CA 0.583 56.657 56.100 -0.042 0.000 0.990 391 R CB -0.141 30.162 30.300 0.004 0.000 0.889 391 R HN 0.076 nan 8.270 nan 0.000 0.452 392 K N 2.590 122.887 120.400 -0.172 0.000 2.449 392 K HA 0.077 4.396 4.320 -0.001 0.000 0.237 392 K C -0.290 176.018 176.600 -0.487 0.000 1.265 392 K CA 0.465 56.545 56.287 -0.345 0.000 1.193 392 K CB 0.133 32.279 32.500 -0.589 0.000 1.515 392 K HN 0.297 nan 8.250 nan 0.000 0.259 393 Q N -0.908 118.854 119.800 -0.063 0.000 2.416 393 Q HA 0.240 4.579 4.340 -0.001 0.000 0.279 393 Q C 0.577 176.722 176.000 0.241 0.000 1.101 393 Q CA -0.790 55.062 55.803 0.083 0.000 0.830 393 Q CB 1.842 30.589 28.738 0.015 0.000 1.402 393 Q HN 0.309 nan 8.270 nan 0.000 0.445 394 c N -0.277 118.424 118.600 0.167 0.000 2.485 394 c HA -0.076 4.493 4.570 -0.001 0.000 0.278 394 c C 2.583 176.330 174.090 -0.572 0.000 1.356 394 c CA 1.000 57.212 56.329 -0.196 0.000 1.747 394 c CB -0.630 41.718 42.510 -0.269 0.000 2.001 394 c HN 0.973 nan 8.230 nan 0.000 0.501 395 S N 1.006 116.533 115.700 -0.289 0.000 2.368 395 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 395 S C 0.738 175.326 174.600 -0.020 0.000 1.029 395 S CA 0.831 58.977 58.200 -0.091 0.000 0.988 395 S CB -0.332 62.952 63.200 0.140 0.000 0.838 395 S HN 0.636 nan 8.310 nan 0.000 0.462 396 K N 1.530 121.922 120.400 -0.014 0.000 2.180 396 K HA 0.109 4.429 4.320 -0.001 0.000 0.251 396 K C 0.973 177.472 176.600 -0.170 0.000 1.014 396 K CA 0.565 56.797 56.287 -0.092 0.000 0.913 396 K CB 0.213 32.656 32.500 -0.096 0.000 1.008 396 K HN 0.575 nan 8.250 nan 0.000 0.490 397 E N -1.138 118.858 120.200 -0.339 0.000 3.812 397 E HA -0.357 3.992 4.350 -0.001 0.000 0.321 397 E C -0.590 176.033 176.600 0.038 0.000 0.674 397 E CA 1.722 58.005 56.400 -0.195 0.000 1.113 397 E CB -0.903 28.728 29.700 -0.115 0.000 1.602 397 E HN 0.595 nan 8.360 nan 0.000 0.440 398 D N -0.948 119.443 120.400 -0.016 0.000 2.668 398 D HA 0.420 5.060 4.640 -0.001 0.000 0.249 398 D C 1.384 177.721 176.300 0.061 0.000 1.150 398 D CA 0.057 54.070 54.000 0.022 0.000 1.090 398 D CB 0.179 40.929 40.800 -0.082 0.000 1.244 398 D HN 0.085 nan 8.370 nan 0.000 0.636 399 G N -0.819 108.034 108.800 0.089 0.000 2.666 399 G HA2 0.191 4.151 3.960 -0.001 0.000 0.215 399 G HA3 0.191 4.151 3.960 -0.001 0.000 0.215 399 G C 0.682 175.679 174.900 0.162 0.000 1.294 399 G CA 1.780 46.948 45.100 0.113 0.000 0.811 399 G HN 0.590 nan 8.290 nan 0.000 0.594 400 G N -1.599 107.338 108.800 0.228 0.000 3.331 400 G HA2 0.451 4.410 3.960 -0.001 0.000 0.153 400 G HA3 0.451 4.410 3.960 -0.001 0.000 0.153 400 G C 0.013 174.994 174.900 0.136 0.000 1.216 400 G CA 0.376 45.628 45.100 0.254 0.000 1.426 400 G HN 0.936 nan 8.290 nan 0.000 0.705 401 G N 0.126 108.771 108.800 -0.260 0.000 2.356 401 G HA2 0.515 4.474 3.960 -0.001 0.000 0.312 401 G HA3 0.515 4.474 3.960 -0.001 0.000 0.312 401 G C -0.865 173.354 174.900 -1.136 0.000 1.096 401 G CA -0.239 44.251 45.100 -1.018 0.000 0.950 401 G HN 0.516 nan 8.290 nan 0.000 0.428 402 W N 3.768 124.128 121.300 -1.567 0.000 3.066 402 W HA 0.326 4.985 4.660 -0.002 0.000 0.330 402 W C -1.169 174.502 176.519 -1.414 0.000 1.253 402 W CA -1.505 54.863 57.345 -1.627 0.000 1.187 402 W CB 1.285 29.972 29.460 -1.287 0.000 1.434 402 W HN 0.410 nan 8.180 nan 0.000 0.572 403 W N 4.868 125.287 121.300 -1.468 0.000 2.160 403 W HA 0.078 4.737 4.660 -0.001 0.000 0.464 403 W C -0.828 175.550 176.519 -0.236 0.000 0.914 403 W CA 0.027 56.950 57.345 -0.704 0.000 1.742 403 W CB -1.064 28.025 29.460 -0.618 0.000 1.780 403 W HN 0.092 nan 8.180 nan 0.000 0.307 404 Y N 1.888 122.306 120.300 0.197 0.000 2.307 404 Y HA 0.033 4.583 4.550 -0.001 0.000 0.324 404 Y C 1.141 177.155 175.900 0.189 0.000 1.238 404 Y CA 0.320 58.588 58.100 0.279 0.000 1.280 404 Y CB 0.777 39.362 38.460 0.208 0.000 1.248 404 Y HN 0.221 nan 8.280 nan 0.000 0.508 405 N N 0.702 119.582 118.700 0.299 0.000 3.039 405 N HA 0.267 5.006 4.740 -0.001 0.000 0.188 405 N C -0.643 174.910 175.510 0.071 0.000 1.310 405 N CA 0.236 53.366 53.050 0.134 0.000 1.111 405 N CB 0.691 39.172 38.487 -0.010 0.000 1.311 405 N HN 0.590 nan 8.380 nan 0.000 0.490 406 R N -0.075 120.379 120.500 -0.077 0.000 2.638 406 R HA 0.398 4.737 4.340 -0.001 0.000 0.261 406 R C -0.601 175.489 176.300 -0.350 0.000 1.515 406 R CA -0.170 55.754 56.100 -0.293 0.000 1.623 406 R CB 0.095 30.216 30.300 -0.297 0.000 1.347 406 R HN 0.345 nan 8.270 nan 0.000 0.705 407 c N -0.332 118.105 118.600 -0.272 0.000 2.478 407 c HA 0.250 4.820 4.570 -0.001 0.000 0.397 407 c C 0.584 174.833 174.090 0.265 0.000 1.360 407 c CA 0.194 56.491 56.329 -0.052 0.000 2.191 407 c CB 0.289 42.727 42.510 -0.120 0.000 2.654 407 c HN 0.666 nan 8.230 nan 0.000 0.548 408 H N -1.817 117.302 119.070 0.083 0.000 3.037 408 H HA 0.571 5.127 4.556 -0.001 0.000 0.355 408 H C -0.284 175.052 175.328 0.013 0.000 1.263 408 H CA 0.141 56.293 56.048 0.172 0.000 1.129 408 H CB 1.426 31.464 29.762 0.460 0.000 1.861 408 H HN -0.056 nan 8.280 nan 0.000 0.546 409 A N 1.272 124.170 122.820 0.130 0.000 2.259 409 A HA 0.633 4.952 4.320 -0.001 0.000 0.213 409 A C 0.604 178.215 177.584 0.046 0.000 1.209 409 A CA 0.567 52.587 52.037 -0.028 0.000 0.910 409 A CB 0.215 19.148 19.000 -0.113 0.000 0.946 409 A HN 0.974 nan 8.150 nan 0.000 0.497 410 A N 0.027 123.022 122.820 0.292 0.000 2.398 410 A HA 0.647 4.966 4.320 -0.001 0.000 0.301 410 A C -1.127 176.259 177.584 -0.331 0.000 1.041 410 A CA -0.515 51.430 52.037 -0.153 0.000 0.711 410 A CB 0.800 19.376 19.000 -0.706 0.000 1.240 410 A HN 0.079 nan 8.150 nan 0.000 0.420 411 N N 2.694 121.132 118.700 -0.437 0.000 2.750 411 N HA 0.418 5.157 4.740 -0.001 0.000 0.253 411 N C -2.522 172.647 175.510 -0.569 0.000 1.408 411 N CA -1.790 50.799 53.050 -0.768 0.000 0.780 411 N CB 1.678 39.691 38.487 -0.789 0.000 1.191 411 N HN 0.193 nan 8.380 nan 0.000 0.511 412 P HA 0.083 nan 4.420 nan 0.000 0.225 412 P C 0.069 177.161 177.300 -0.346 0.000 1.156 412 P CA 0.712 63.571 63.100 -0.402 0.000 0.787 412 P CB 0.334 31.824 31.700 -0.350 0.000 0.802 413 N N -0.057 118.419 118.700 -0.373 0.000 2.389 413 N HA 0.122 4.862 4.740 -0.001 0.000 0.237 413 N C 0.845 176.335 175.510 -0.033 0.000 1.148 413 N CA 0.201 53.180 53.050 -0.117 0.000 0.854 413 N CB -0.157 38.432 38.487 0.170 0.000 1.115 413 N HN 0.083 nan 8.380 nan 0.000 0.492 414 G N -0.252 108.477 108.800 -0.118 0.000 2.535 414 G HA2 0.287 4.247 3.960 -0.001 0.000 0.303 414 G HA3 0.287 4.247 3.960 -0.001 0.000 0.303 414 G C 0.225 175.142 174.900 0.029 0.000 1.237 414 G CA -0.580 44.504 45.100 -0.026 0.000 0.986 414 G HN 0.093 nan 8.290 nan 0.000 0.494 415 R N -0.719 119.800 120.500 0.033 0.000 2.537 415 R HA 0.008 4.348 4.340 -0.001 0.000 0.280 415 R C -1.112 175.152 176.300 -0.059 0.000 1.058 415 R CA -0.165 55.907 56.100 -0.045 0.000 1.057 415 R CB 0.650 30.833 30.300 -0.195 0.000 0.973 415 R HN 0.514 nan 8.270 nan 0.000 0.438 416 Y N 3.560 123.774 120.300 -0.143 0.000 2.556 416 Y HA 0.111 4.661 4.550 -0.001 0.000 0.352 416 Y C -0.765 175.087 175.900 -0.080 0.000 1.006 416 Y CA -0.330 57.755 58.100 -0.024 0.000 1.277 416 Y CB 0.080 38.590 38.460 0.085 0.000 1.136 416 Y HN 0.373 nan 8.280 nan 0.000 0.523 417 Y N 4.894 125.012 120.300 -0.304 0.000 2.313 417 Y HA 0.093 4.642 4.550 -0.001 0.000 0.332 417 Y C 0.107 175.797 175.900 -0.349 0.000 1.071 417 Y CA -0.603 57.340 58.100 -0.261 0.000 1.169 417 Y CB 0.619 38.867 38.460 -0.353 0.000 1.192 417 Y HN 0.604 nan 8.280 nan 0.000 0.487 418 W N 3.878 125.034 121.300 -0.240 0.000 2.272 418 W HA 0.381 5.041 4.660 -0.001 0.000 0.318 418 W C 0.656 176.686 176.519 -0.815 0.000 1.255 418 W CA 0.822 57.911 57.345 -0.427 0.000 1.200 418 W CB 1.247 30.640 29.460 -0.113 0.000 1.170 418 W HN 0.829 nan 8.180 nan 0.000 0.549 419 G N 2.437 109.941 108.800 -2.160 0.000 2.358 419 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.224 419 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.224 419 G C 0.809 174.648 174.900 -1.770 0.000 1.073 419 G CA 0.716 44.859 45.100 -1.595 0.000 0.635 419 G HN 1.728 nan 8.290 nan 0.000 0.509 420 G N -0.673 107.212 108.800 -1.525 0.000 2.953 420 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.201 420 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.201 420 G C 0.171 174.696 174.900 -0.625 0.000 1.501 420 G CA 0.800 45.148 45.100 -1.253 0.000 1.094 420 G HN 1.332 nan 8.290 nan 0.000 0.555 421 Q N 1.467 121.102 119.800 -0.276 0.000 2.286 421 Q HA 0.595 4.935 4.340 -0.001 0.000 0.267 421 Q C -0.452 175.542 176.000 -0.011 0.000 1.028 421 Q CA 0.183 55.965 55.803 -0.035 0.000 0.901 421 Q CB 0.471 29.206 28.738 -0.006 0.000 1.183 421 Q HN 0.811 nan 8.270 nan 0.000 0.392 422 Y N -0.810 119.402 120.300 -0.146 0.000 2.562 422 Y HA 0.823 5.373 4.550 -0.001 0.000 0.345 422 Y C -0.598 175.245 175.900 -0.096 0.000 1.045 422 Y CA -1.186 56.788 58.100 -0.209 0.000 1.028 422 Y CB 0.965 39.076 38.460 -0.582 0.000 1.297 422 Y HN 0.514 nan 8.280 nan 0.000 0.463 423 T N -1.480 112.934 114.554 -0.233 0.000 2.807 423 T HA 0.237 4.587 4.350 -0.001 0.000 0.277 423 T C 0.665 175.155 174.700 -0.350 0.000 1.006 423 T CA -0.431 61.370 62.100 -0.499 0.000 1.006 423 T CB 0.978 69.559 68.868 -0.477 0.000 1.274 423 T HN 1.093 nan 8.240 nan 0.000 0.569 424 W N 1.517 122.421 121.300 -0.659 0.000 2.388 424 W HA -0.071 4.589 4.660 -0.000 0.000 0.294 424 W C 0.787 177.297 176.519 -0.016 0.000 1.212 424 W CA 1.707 58.907 57.345 -0.243 0.000 1.271 424 W CB -1.100 28.177 29.460 -0.304 0.000 1.126 424 W HN 0.752 nan 8.180 nan 0.000 0.535 425 D N 0.853 120.614 120.400 -1.065 0.000 2.317 425 D HA -0.165 4.474 4.640 -0.001 0.000 0.211 425 D C 1.930 178.023 176.300 -0.345 0.000 0.966 425 D CA 1.018 54.455 54.000 -0.938 0.000 0.876 425 D CB -0.946 39.098 40.800 -1.259 0.000 0.927 425 D HN 0.246 nan 8.370 nan 0.000 0.519 426 M N 0.459 119.945 119.600 -0.190 0.000 2.388 426 M HA 0.160 4.639 4.480 -0.001 0.000 0.265 426 M C 1.213 177.629 176.300 0.194 0.000 1.088 426 M CA 0.332 55.645 55.300 0.023 0.000 1.134 426 M CB 0.069 32.718 32.600 0.083 0.000 1.384 426 M HN -0.026 nan 8.290 nan 0.000 0.447 427 A N 0.838 123.813 122.820 0.259 0.000 2.407 427 A HA 0.055 4.375 4.320 -0.001 0.000 0.248 427 A C 1.185 178.908 177.584 0.231 0.000 1.082 427 A CA -0.112 52.147 52.037 0.370 0.000 0.785 427 A CB 0.313 19.610 19.000 0.494 0.000 1.020 427 A HN 0.349 nan 8.150 nan 0.000 0.489 428 K N -0.162 120.360 120.400 0.203 0.000 2.097 428 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 428 K C 0.670 177.186 176.600 -0.140 0.000 1.049 428 K CA 1.747 58.044 56.287 0.017 0.000 0.933 428 K CB -0.116 32.397 32.500 0.021 0.000 0.717 428 K HN 0.890 nan 8.250 nan 0.000 0.442 429 H N -2.780 116.395 119.070 0.175 0.000 3.058 429 H HA 0.170 4.726 4.556 -0.001 0.000 0.266 429 H C 0.942 176.413 175.328 0.237 0.000 1.135 429 H CA 0.666 56.819 56.048 0.175 0.000 1.174 429 H CB 1.795 31.643 29.762 0.144 0.000 1.581 429 H HN 0.494 nan 8.280 nan 0.000 0.553 430 G N 1.661 110.701 108.800 0.400 0.000 2.232 430 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.226 430 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.226 430 G C 0.829 176.055 174.900 0.544 0.000 0.996 430 G CA 0.372 45.768 45.100 0.493 0.000 0.626 430 G HN 0.491 nan 8.290 nan 0.000 0.509 431 T N 0.223 115.035 114.554 0.431 0.000 2.874 431 T HA 0.488 4.837 4.350 -0.001 0.000 0.281 431 T C 0.256 175.143 174.700 0.312 0.000 0.994 431 T CA 0.267 62.570 62.100 0.338 0.000 1.015 431 T CB 1.490 70.470 68.868 0.188 0.000 1.028 431 T HN 0.452 nan 8.240 nan 0.000 0.523 432 D N 1.678 122.051 120.400 -0.044 0.000 2.600 432 D HA 0.067 4.707 4.640 -0.001 0.000 0.226 432 D C -0.255 176.132 176.300 0.145 0.000 1.119 432 D CA -0.497 53.342 54.000 -0.269 0.000 1.051 432 D CB -0.340 39.862 40.800 -0.997 0.000 1.106 432 D HN 0.668 nan 8.370 nan 0.000 0.491 433 D N 0.228 120.773 120.400 0.241 0.000 2.411 433 D HA 0.490 5.129 4.640 -0.001 0.000 0.251 433 D C 1.067 177.421 176.300 0.088 0.000 1.201 433 D CA -0.206 53.894 54.000 0.166 0.000 0.996 433 D CB 0.838 41.764 40.800 0.210 0.000 1.101 433 D HN 0.503 nan 8.370 nan 0.000 0.504 434 G N -1.862 106.977 108.800 0.065 0.000 2.498 434 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.651 434 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.651 434 G C -0.791 174.106 174.900 -0.006 0.000 1.284 434 G CA -0.435 44.694 45.100 0.048 0.000 0.950 434 G HN 0.809 nan 8.290 nan 0.000 0.511 435 V N 0.659 120.588 119.914 0.026 0.000 2.324 435 V HA 0.377 4.497 4.120 -0.001 0.000 0.244 435 V C 0.730 176.898 176.094 0.123 0.000 1.144 435 V CA -0.083 62.241 62.300 0.040 0.000 1.158 435 V CB 0.114 31.989 31.823 0.086 0.000 1.254 435 V HN 0.790 nan 8.190 nan 0.000 0.492 436 V N 4.256 124.235 119.914 0.107 0.000 2.459 436 V HA 0.476 4.596 4.120 -0.001 0.000 0.295 436 V C -0.480 175.796 176.094 0.303 0.000 1.029 436 V CA -0.709 61.723 62.300 0.221 0.000 0.874 436 V CB 2.390 34.347 31.823 0.223 0.000 0.985 436 V HN 0.886 nan 8.190 nan 0.000 0.438 437 W N 6.369 127.781 121.300 0.187 0.000 2.563 437 W HA 0.375 5.034 4.660 -0.001 0.000 0.301 437 W C 0.310 176.955 176.519 0.209 0.000 1.006 437 W CA -0.707 56.757 57.345 0.197 0.000 1.382 437 W CB 1.881 31.475 29.460 0.222 0.000 1.262 437 W HN 0.639 nan 8.180 nan 0.000 0.403 438 M N 2.153 121.810 119.600 0.095 0.000 2.213 438 M HA -0.204 4.275 4.480 -0.001 0.000 0.263 438 M C 1.477 177.865 176.300 0.146 0.000 1.062 438 M CA 1.513 56.859 55.300 0.076 0.000 1.105 438 M CB -0.169 32.400 32.600 -0.052 0.000 1.385 438 M HN 0.283 nan 8.290 nan 0.000 0.417 439 N N -1.180 117.639 118.700 0.197 0.000 2.571 439 N HA -0.142 4.597 4.740 -0.001 0.000 0.189 439 N C 1.083 176.867 175.510 0.455 0.000 1.154 439 N CA 0.848 54.068 53.050 0.284 0.000 0.907 439 N CB 0.202 38.857 38.487 0.281 0.000 0.977 439 N HN 0.489 nan 8.380 nan 0.000 0.449 440 W N 0.577 122.053 121.300 0.293 0.000 3.638 440 W HA 0.258 4.917 4.660 -0.001 0.000 0.226 440 W C 1.456 178.031 176.519 0.094 0.000 1.065 440 W CA 0.533 57.990 57.345 0.186 0.000 1.751 440 W CB 0.266 29.836 29.460 0.182 0.000 0.873 440 W HN -0.331 nan 8.180 nan 0.000 0.786 441 K N 0.100 120.515 120.400 0.026 0.000 2.435 441 K HA 0.441 4.760 4.320 -0.001 0.000 0.199 441 K C 0.710 177.278 176.600 -0.052 0.000 1.153 441 K CA 1.011 57.150 56.287 -0.247 0.000 0.974 441 K CB 1.200 33.479 32.500 -0.369 0.000 0.997 441 K HN 0.200 nan 8.250 nan 0.000 0.547 442 G N 0.591 109.430 108.800 0.066 0.000 2.466 442 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.316 442 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.316 442 G C 0.401 175.313 174.900 0.021 0.000 1.270 442 G CA -0.082 45.041 45.100 0.038 0.000 0.982 442 G HN -0.056 nan 8.290 nan 0.000 0.506 443 S N -0.855 114.771 115.700 -0.124 0.000 2.425 443 S HA 0.076 4.546 4.470 -0.001 0.000 0.225 443 S C 0.855 175.172 174.600 -0.472 0.000 1.024 443 S CA 1.659 59.633 58.200 -0.377 0.000 0.951 443 S CB -0.062 62.703 63.200 -0.726 0.000 0.796 443 S HN 0.459 nan 8.310 nan 0.000 0.498 444 W N 1.281 122.520 121.300 -0.102 0.000 2.220 444 W HA 0.539 5.198 4.660 -0.002 0.000 0.380 444 W C -0.469 175.932 176.519 -0.196 0.000 0.682 444 W CA -0.733 56.328 57.345 -0.473 0.000 2.400 444 W CB -0.100 29.075 29.460 -0.475 0.000 1.825 444 W HN 0.131 nan 8.180 nan 0.000 0.687 445 Y N 0.690 121.080 120.300 0.149 0.000 2.362 445 Y HA 0.435 4.984 4.550 -0.001 0.000 0.326 445 Y C -0.466 175.631 175.900 0.330 0.000 1.083 445 Y CA -1.030 57.202 58.100 0.219 0.000 1.073 445 Y CB 1.560 40.068 38.460 0.079 0.000 1.211 445 Y HN -0.203 nan 8.280 nan 0.000 0.433 446 S N 6.795 122.416 115.700 -0.132 0.000 2.480 446 S HA 0.573 5.043 4.470 -0.001 0.000 0.286 446 S C -0.450 174.120 174.600 -0.050 0.000 1.180 446 S CA -0.805 57.355 58.200 -0.065 0.000 1.075 446 S CB 0.230 63.362 63.200 -0.114 0.000 0.996 446 S HN 0.602 nan 8.310 nan 0.000 0.487 447 M N 4.212 123.906 119.600 0.157 0.000 2.235 447 M HA 0.310 4.790 4.480 -0.001 0.000 0.351 447 M C 1.389 177.724 176.300 0.058 0.000 1.178 447 M CA -0.036 55.394 55.300 0.216 0.000 1.143 447 M CB 0.459 33.208 32.600 0.248 0.000 1.530 447 M HN 0.809 nan 8.290 nan 0.000 0.461 448 R N 1.854 122.141 120.500 -0.355 0.000 2.062 448 R HA 0.017 4.356 4.340 -0.001 0.000 0.229 448 R C 0.002 176.183 176.300 -0.197 0.000 1.128 448 R CA 1.310 56.953 56.100 -0.761 0.000 0.960 448 R CB 0.524 29.882 30.300 -1.570 0.000 0.855 448 R HN 0.563 nan 8.270 nan 0.000 0.432 449 K N 0.214 120.521 120.400 -0.154 0.000 2.316 449 K HA 0.355 4.675 4.320 -0.001 0.000 0.251 449 K C -1.390 175.178 176.600 -0.052 0.000 0.934 449 K CA -0.847 55.385 56.287 -0.091 0.000 0.802 449 K CB 2.206 34.631 32.500 -0.124 0.000 1.171 449 K HN -0.094 nan 8.250 nan 0.000 0.426 450 M N 1.744 121.311 119.600 -0.056 0.000 2.265 450 M HA 0.188 4.668 4.480 -0.001 0.000 0.262 450 M C -1.848 174.409 176.300 -0.072 0.000 1.026 450 M CA -0.206 55.056 55.300 -0.064 0.000 0.987 450 M CB 1.871 34.454 32.600 -0.027 0.000 1.937 450 M HN 0.571 nan 8.290 nan 0.000 0.481 451 S N 4.663 120.310 115.700 -0.089 0.000 2.536 451 S HA 0.926 5.395 4.470 -0.001 0.000 0.287 451 S C -0.837 173.721 174.600 -0.070 0.000 1.101 451 S CA -0.912 57.244 58.200 -0.074 0.000 0.950 451 S CB 1.811 64.962 63.200 -0.082 0.000 1.056 451 S HN 0.780 nan 8.310 nan 0.000 0.481 452 M N 2.968 122.547 119.600 -0.034 0.000 2.253 452 M HA 0.506 4.986 4.480 -0.001 0.000 0.314 452 M C -0.831 175.450 176.300 -0.031 0.000 1.019 452 M CA -0.433 54.849 55.300 -0.030 0.000 0.932 452 M CB 2.264 34.900 32.600 0.061 0.000 1.606 452 M HN 0.869 nan 8.290 nan 0.000 0.430 453 K N 3.932 124.311 120.400 -0.034 0.000 2.469 453 K HA 0.855 5.175 4.320 -0.001 0.000 0.254 453 K C -1.361 175.407 176.600 0.280 0.000 0.939 453 K CA -0.881 55.475 56.287 0.114 0.000 0.812 453 K CB 2.376 34.944 32.500 0.114 0.000 1.301 453 K HN 0.789 nan 8.250 nan 0.000 0.433 454 I N -1.747 119.056 120.570 0.388 0.000 2.740 454 I HA 0.692 4.861 4.170 -0.001 0.000 0.303 454 I C -0.886 175.411 176.117 0.300 0.000 1.044 454 I CA -1.105 60.424 61.300 0.383 0.000 1.064 454 I CB 2.356 40.525 38.000 0.281 0.000 1.249 454 I HN 0.779 nan 8.210 nan 0.000 0.433 455 R N 3.653 124.231 120.500 0.130 0.000 2.594 455 R HA 0.500 4.839 4.340 -0.001 0.000 0.265 455 R C -3.032 173.254 176.300 -0.024 0.000 1.070 455 R CA -1.513 54.505 56.100 -0.137 0.000 0.909 455 R CB 2.691 32.544 30.300 -0.744 0.000 1.243 455 R HN 0.395 nan 8.270 nan 0.000 0.455 456 P HA 0.014 nan 4.420 nan 0.000 0.266 456 P C -0.648 176.710 177.300 0.096 0.000 1.195 456 P CA 0.189 63.321 63.100 0.053 0.000 0.768 456 P CB 0.251 31.973 31.700 0.037 0.000 0.838 457 F N 5.467 125.351 119.950 -0.109 0.000 2.641 457 F HA 0.233 4.760 4.527 -0.001 0.000 0.302 457 F C 0.350 175.743 175.800 -0.679 0.000 1.098 457 F CA -0.550 57.257 58.000 -0.322 0.000 1.318 457 F CB -0.785 38.066 39.000 -0.248 0.000 1.035 457 F HN 0.268 nan 8.300 nan 0.000 0.551 458 F N 0.000 119.920 119.950 -0.051 0.000 2.286 458 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 458 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 458 F CB 0.000 38.913 39.000 -0.146 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574