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_E 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 2.108 122.022 119.914 -0.001 0.000 3.815 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.536 157 V C -0.636 175.458 176.094 -0.001 0.000 0.853 157 V CA 0.773 63.073 62.300 -0.001 0.000 2.198 157 V CB 0.098 31.920 31.823 -0.001 0.000 2.406 157 V HN 0.961 nan 8.190 nan 0.000 0.511 158 N N 0.218 118.917 118.700 -0.001 0.000 2.258 158 N HA 0.462 5.202 4.740 -0.000 0.000 0.299 158 N C -1.056 174.453 175.510 -0.001 0.000 1.047 158 N CA -0.040 53.010 53.050 -0.001 0.000 0.814 158 N CB 1.960 40.447 38.487 -0.001 0.000 1.413 158 N HN 0.742 nan 8.380 nan 0.000 0.478 159 S N 1.280 116.979 115.700 -0.002 0.000 2.589 159 S HA -0.015 4.455 4.470 -0.000 0.000 0.306 159 S C 1.345 175.944 174.600 -0.002 0.000 1.221 159 S CA -0.177 58.022 58.200 -0.002 0.000 1.159 159 S CB -0.311 62.889 63.200 -0.002 0.000 0.990 159 S HN 0.492 nan 8.310 nan 0.000 0.514 160 N N 3.237 121.936 118.700 -0.002 0.000 2.336 160 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 160 N C 0.989 176.498 175.510 -0.002 0.000 1.113 160 N CA 0.064 53.113 53.050 -0.002 0.000 0.858 160 N CB 0.137 38.623 38.487 -0.002 0.000 0.970 160 N HN 0.469 nan 8.380 nan 0.000 0.471 161 I N 1.096 121.665 120.570 -0.002 0.000 2.353 161 I HA 0.033 4.203 4.170 -0.000 0.000 0.248 161 I C -1.412 174.703 176.117 -0.002 0.000 1.119 161 I CA 0.319 61.617 61.300 -0.002 0.000 1.417 161 I CB -2.204 35.795 38.000 -0.002 0.000 1.078 161 I HN -0.030 nan 8.210 nan 0.000 0.421 162 P HA 0.005 nan 4.420 nan 0.000 0.275 162 P C 0.814 178.112 177.300 -0.003 0.000 1.270 162 P CA 0.491 63.590 63.100 -0.002 0.000 0.791 162 P CB 0.228 31.926 31.700 -0.002 0.000 1.089 163 T N -0.987 113.565 114.554 -0.003 0.000 3.830 163 T HA -0.228 4.122 4.350 -0.000 0.000 0.351 163 T C 0.783 175.481 174.700 -0.003 0.000 0.758 163 T CA 1.851 63.949 62.100 -0.003 0.000 1.857 163 T CB -1.697 67.169 68.868 -0.003 0.000 1.864 163 T HN 0.699 nan 8.240 nan 0.000 0.772 164 N N -1.445 117.253 118.700 -0.003 0.000 2.228 164 N HA 0.144 4.884 4.740 -0.000 0.000 0.299 164 N C 1.430 176.938 175.510 -0.004 0.000 0.829 164 N CA 0.455 53.503 53.050 -0.003 0.000 0.772 164 N CB -0.532 37.953 38.487 -0.003 0.000 2.041 164 N HN 0.437 nan 8.380 nan 0.000 1.019 165 L N 1.303 122.524 121.223 -0.003 0.000 2.141 165 L HA 0.113 4.453 4.340 -0.000 0.000 0.209 165 L C 2.357 179.224 176.870 -0.004 0.000 1.094 165 L CA 0.803 55.641 54.840 -0.003 0.000 0.763 165 L CB -0.134 41.923 42.059 -0.003 0.000 0.908 165 L HN 0.108 nan 8.230 nan 0.000 0.437 166 R N -0.868 119.630 120.500 -0.004 0.000 2.189 166 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 166 R C 2.124 178.421 176.300 -0.005 0.000 1.074 166 R CA 0.750 56.847 56.100 -0.004 0.000 0.991 166 R CB -0.091 30.207 30.300 -0.004 0.000 0.883 166 R HN 0.213 nan 8.270 nan 0.000 0.457 167 V N 0.757 120.668 119.914 -0.005 0.000 2.379 167 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 167 V C 2.009 178.099 176.094 -0.006 0.000 1.044 167 V CA 1.289 63.586 62.300 -0.006 0.000 1.036 167 V CB -0.290 31.530 31.823 -0.006 0.000 0.664 167 V HN 0.170 nan 8.190 nan 0.000 0.453 168 L N -0.077 121.143 121.223 -0.006 0.000 2.141 168 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 168 L C 2.578 179.444 176.870 -0.006 0.000 1.094 168 L CA 1.801 56.637 54.840 -0.006 0.000 0.763 168 L CB -0.744 41.312 42.059 -0.004 0.000 0.908 168 L HN 0.238 nan 8.230 nan 0.000 0.437 169 R N -1.342 119.155 120.500 -0.006 0.000 2.075 169 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 169 R C 2.499 178.795 176.300 -0.007 0.000 1.126 169 R CA 1.469 57.565 56.100 -0.006 0.000 0.963 169 R CB -0.256 30.041 30.300 -0.005 0.000 0.858 169 R HN 0.290 nan 8.270 nan 0.000 0.435 170 S N 0.196 115.892 115.700 -0.007 0.000 2.382 170 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 170 S C 1.862 176.457 174.600 -0.009 0.000 1.027 170 S CA 1.169 59.364 58.200 -0.008 0.000 0.991 170 S CB -0.111 63.084 63.200 -0.008 0.000 0.823 170 S HN 0.364 nan 8.310 nan 0.000 0.469 171 I N 0.631 121.195 120.570 -0.010 0.000 2.277 171 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 171 I C 2.166 178.276 176.117 -0.012 0.000 1.094 171 I CA 0.783 62.076 61.300 -0.012 0.000 1.393 171 I CB -0.300 37.693 38.000 -0.012 0.000 1.078 171 I HN 0.240 nan 8.210 nan 0.000 0.417 172 L N 0.431 121.649 121.223 -0.010 0.000 2.083 172 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 172 L C 2.405 179.269 176.870 -0.010 0.000 1.083 172 L CA 1.517 56.351 54.840 -0.010 0.000 0.752 172 L CB -0.424 41.631 42.059 -0.008 0.000 0.899 172 L HN 0.260 nan 8.230 nan 0.000 0.433 173 E N -0.701 119.493 120.200 -0.009 0.000 2.216 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 173 E C 1.773 178.367 176.600 -0.010 0.000 0.988 173 E CA 0.335 56.730 56.400 -0.009 0.000 0.834 173 E CB -0.052 29.643 29.700 -0.008 0.000 0.772 173 E HN 0.407 nan 8.360 nan 0.000 0.479 174 N N 1.081 119.774 118.700 -0.011 0.000 2.216 174 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 174 N C 1.832 177.333 175.510 -0.014 0.000 1.017 174 N CA 0.710 53.753 53.050 -0.012 0.000 0.861 174 N CB 0.120 38.599 38.487 -0.013 0.000 0.986 174 N HN 0.167 nan 8.380 nan 0.000 0.428 175 L N 0.625 121.839 121.223 -0.014 0.000 2.156 175 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 175 L C 2.780 179.641 176.870 -0.015 0.000 1.095 175 L CA 0.567 55.398 54.840 -0.016 0.000 0.770 175 L CB -0.338 41.711 42.059 -0.016 0.000 0.914 175 L HN 0.132 nan 8.230 nan 0.000 0.439 176 R N -0.132 120.360 120.500 -0.013 0.000 2.096 176 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 176 R C 2.295 178.587 176.300 -0.013 0.000 1.127 176 R CA 1.683 57.775 56.100 -0.012 0.000 0.968 176 R CB -0.058 30.236 30.300 -0.011 0.000 0.861 176 R HN 0.265 nan 8.270 nan 0.000 0.440 177 S N 0.549 116.241 115.700 -0.012 0.000 2.402 177 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 177 S C 1.618 176.209 174.600 -0.014 0.000 1.021 177 S CA 1.018 59.210 58.200 -0.012 0.000 0.974 177 S CB 0.054 63.247 63.200 -0.011 0.000 0.800 177 S HN 0.353 nan 8.310 nan 0.000 0.484 178 K N 0.693 121.084 120.400 -0.015 0.000 2.228 178 K HA 0.178 4.498 4.320 -0.000 0.000 0.202 178 K C 1.772 178.361 176.600 -0.018 0.000 1.051 178 K CA 0.611 56.888 56.287 -0.017 0.000 0.960 178 K CB -0.148 32.341 32.500 -0.019 0.000 0.743 178 K HN 0.312 nan 8.250 nan 0.000 0.458 179 I N 0.943 121.503 120.570 -0.017 0.000 2.252 179 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 179 I C 2.588 178.695 176.117 -0.018 0.000 1.102 179 I CA 1.083 62.373 61.300 -0.018 0.000 1.385 179 I CB -0.079 37.911 38.000 -0.016 0.000 1.064 179 I HN 0.124 nan 8.210 nan 0.000 0.414 180 Q N 1.565 121.356 119.800 -0.016 0.000 2.124 180 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 180 Q C 2.085 178.075 176.000 -0.017 0.000 0.977 180 Q CA 1.757 57.550 55.803 -0.016 0.000 0.850 180 Q CB -0.231 28.499 28.738 -0.014 0.000 0.901 180 Q HN 0.306 nan 8.270 nan 0.000 0.429 181 K N -0.469 119.921 120.400 -0.017 0.000 2.057 181 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 181 K C 1.923 178.512 176.600 -0.018 0.000 1.049 181 K CA 1.360 57.637 56.287 -0.016 0.000 0.931 181 K CB -0.144 32.346 32.500 -0.016 0.000 0.714 181 K HN 0.314 nan 8.250 nan 0.000 0.440 182 L N 0.728 121.939 121.223 -0.020 0.000 2.156 182 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 182 L C 2.469 179.325 176.870 -0.023 0.000 1.095 182 L CA 0.738 55.565 54.840 -0.022 0.000 0.770 182 L CB -0.267 41.779 42.059 -0.022 0.000 0.914 182 L HN 0.191 nan 8.230 nan 0.000 0.439 183 E N -0.005 120.181 120.200 -0.023 0.000 2.110 183 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 183 E C 2.336 178.917 176.600 -0.031 0.000 0.988 183 E CA 1.305 57.689 56.400 -0.026 0.000 0.804 183 E CB 0.036 29.722 29.700 -0.023 0.000 0.745 183 E HN 0.375 nan 8.360 nan 0.000 0.458 184 S N 1.099 116.782 115.700 -0.028 0.000 2.428 184 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 184 S C 1.387 175.968 174.600 -0.032 0.000 1.014 184 S CA 0.695 58.877 58.200 -0.031 0.000 0.957 184 S CB -0.009 63.178 63.200 -0.022 0.000 0.784 184 S HN 0.206 nan 8.310 nan 0.000 0.499 185 D N 1.126 121.512 120.400 -0.024 0.000 2.149 185 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 185 D C 2.005 178.291 176.300 -0.023 0.000 0.972 185 D CA 0.709 54.700 54.000 -0.015 0.000 0.835 185 D CB -0.217 40.576 40.800 -0.013 0.000 0.966 185 D HN 0.199 nan 8.370 nan 0.000 0.476 186 V N 0.739 120.634 119.914 -0.032 0.000 2.379 186 V HA -0.149 3.970 4.120 -0.000 0.000 0.245 186 V C 2.419 178.475 176.094 -0.063 0.000 1.044 186 V CA 1.367 63.644 62.300 -0.037 0.000 1.036 186 V CB -0.412 31.392 31.823 -0.032 0.000 0.664 186 V HN 0.108 nan 8.190 nan 0.000 0.453 187 S N 0.403 116.060 115.700 -0.072 0.000 2.399 187 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 187 S C 2.164 176.662 174.600 -0.170 0.000 1.022 187 S CA 1.323 59.465 58.200 -0.097 0.000 0.983 187 S CB -0.378 62.776 63.200 -0.077 0.000 0.803 187 S HN 0.640 nan 8.310 nan 0.000 0.480 188 A N 1.161 123.864 122.820 -0.194 0.000 1.872 188 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 188 A C 2.115 179.310 177.584 -0.649 0.000 1.187 188 A CA 1.579 53.381 52.037 -0.393 0.000 0.614 188 A CB -0.673 18.211 19.000 -0.193 0.000 0.826 188 A HN 0.403 nan 8.150 nan 0.000 0.442 189 Q N -0.916 118.744 119.800 -0.232 0.000 2.167 189 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 189 Q C 1.953 177.902 176.000 -0.085 0.000 0.970 189 Q CA 1.511 57.290 55.803 -0.040 0.000 0.855 189 Q CB -0.330 28.440 28.738 0.052 0.000 0.911 189 Q HN 0.524 nan 8.270 nan 0.000 0.438 190 M N -0.031 119.496 119.600 -0.123 0.000 2.213 190 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 190 M C 1.581 177.815 176.300 -0.109 0.000 1.062 190 M CA 1.589 56.836 55.300 -0.089 0.000 1.105 190 M CB -0.569 31.983 32.600 -0.080 0.000 1.385 190 M HN 0.335 nan 8.290 nan 0.000 0.417 191 E N -1.063 119.003 120.200 -0.223 0.000 2.158 191 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 191 E C 1.654 178.191 176.600 -0.105 0.000 0.982 191 E CA 0.763 57.040 56.400 -0.205 0.000 0.823 191 E CB -0.003 29.519 29.700 -0.297 0.000 0.766 191 E HN 0.473 nan 8.360 nan 0.000 0.468 192 Y N -0.576 119.718 120.300 -0.010 0.000 2.509 192 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 192 Y C 1.853 177.748 175.900 -0.008 0.000 1.133 192 Y CA -0.181 57.913 58.100 -0.010 0.000 1.283 192 Y CB -0.329 38.124 38.460 -0.012 0.000 1.001 192 Y HN 0.107 nan 8.280 nan 0.000 0.555 193 C N -0.297 119.068 119.300 0.108 0.000 2.693 193 C HA 0.137 4.597 4.460 -0.000 0.000 0.286 193 C C 2.283 177.295 174.990 0.036 0.000 1.277 193 C CA -0.248 58.809 59.018 0.063 0.000 1.705 193 C CB -1.135 26.629 27.740 0.041 0.000 1.879 193 C HN 0.455 nan 8.230 nan 0.000 0.607 194 R N 1.222 121.743 120.500 0.035 0.000 2.090 194 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 194 R C 0.901 177.218 176.300 0.027 0.000 1.110 194 R CA 1.174 57.287 56.100 0.022 0.000 0.973 194 R CB -0.227 30.082 30.300 0.015 0.000 0.869 194 R HN 0.611 nan 8.270 nan 0.000 0.440 195 T N 0.359 114.937 114.554 0.040 0.000 2.807 195 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 195 T C -2.426 172.294 174.700 0.032 0.000 0.993 195 T CA -1.947 60.173 62.100 0.032 0.000 0.970 195 T CB 2.386 71.274 68.868 0.033 0.000 0.950 195 T HN -0.102 nan 8.240 nan 0.000 0.441 196 P HA 0.447 nan 4.420 nan 0.000 0.283 196 P C 0.068 177.374 177.300 0.010 0.000 1.278 196 P CA -0.784 62.327 63.100 0.017 0.000 0.834 196 P CB 0.487 32.195 31.700 0.013 0.000 1.150 197 C N -0.563 118.740 119.300 0.006 0.000 2.652 197 C HA 0.669 5.129 4.460 -0.000 0.000 0.412 197 C C 0.620 175.608 174.990 -0.003 0.000 1.294 197 C CA -0.291 58.726 59.018 -0.002 0.000 2.127 197 C CB -0.764 26.974 27.740 -0.004 0.000 2.691 197 C HN 0.690 nan 8.230 nan 0.000 0.615 198 T N 0.582 115.131 114.554 -0.007 0.000 2.841 198 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 198 T C -0.422 174.270 174.700 -0.013 0.000 1.000 198 T CA -0.454 61.641 62.100 -0.008 0.000 0.977 198 T CB 1.148 70.012 68.868 -0.007 0.000 0.979 198 T HN 1.795 nan 8.240 nan 0.000 0.446 199 V N -0.791 119.116 119.914 -0.013 0.000 3.040 199 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 199 V C -0.431 175.654 176.094 -0.014 0.000 1.115 199 V CA -1.004 61.285 62.300 -0.017 0.000 0.998 199 V CB 2.138 33.950 31.823 -0.019 0.000 1.042 199 V HN 0.963 nan 8.190 nan 0.000 0.433 200 S N 1.024 116.715 115.700 -0.016 0.000 2.279 200 S HA 0.328 4.798 4.470 -0.000 0.000 0.176 200 S C -0.471 174.125 174.600 -0.006 0.000 1.554 200 S CA -0.365 57.829 58.200 -0.010 0.000 1.242 200 S CB 0.455 63.649 63.200 -0.010 0.000 1.163 200 S HN 0.887 nan 8.310 nan 0.000 0.449 201 c N 3.637 122.234 118.600 -0.005 0.000 2.116 201 c HA 0.325 4.895 4.570 -0.000 0.000 0.367 201 c C 0.722 174.814 174.090 0.003 0.000 1.039 201 c CA -1.602 54.729 56.329 0.003 0.000 1.465 201 c CB -1.825 40.681 42.510 -0.006 0.000 1.783 201 c HN 0.633 nan 8.230 nan 0.000 0.470 202 N N 2.908 121.619 118.700 0.018 0.000 2.440 202 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 202 N C 0.202 175.702 175.510 -0.016 0.000 1.239 202 N CA 0.151 53.206 53.050 0.008 0.000 0.909 202 N CB 0.678 39.179 38.487 0.024 0.000 1.066 202 N HN 0.482 nan 8.380 nan 0.000 0.474 203 I N 3.840 124.394 120.570 -0.027 0.000 2.587 203 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 203 I C -1.537 174.544 176.117 -0.059 0.000 1.134 203 I CA -1.494 59.778 61.300 -0.046 0.000 1.410 203 I CB -0.809 37.175 38.000 -0.026 0.000 1.392 203 I HN 0.177 nan 8.210 nan 0.000 0.545 204 P HA 0.114 nan 4.420 nan 0.000 0.269 204 P C 1.126 178.420 177.300 -0.009 0.000 1.209 204 P CA -0.378 62.669 63.100 -0.089 0.000 0.776 204 P CB 0.912 32.507 31.700 -0.175 0.000 0.876 205 V N 1.836 121.747 119.914 -0.005 0.000 2.358 205 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 205 V C 1.365 177.470 176.094 0.018 0.000 1.047 205 V CA 1.056 63.356 62.300 0.001 0.000 1.035 205 V CB -0.372 31.446 31.823 -0.010 0.000 0.658 205 V HN 0.421 nan 8.190 nan 0.000 0.452 206 V N 1.124 121.063 119.914 0.041 0.000 2.485 206 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 206 V C 0.080 176.195 176.094 0.034 0.000 1.022 206 V CA 0.828 63.143 62.300 0.024 0.000 1.067 206 V CB 0.978 32.804 31.823 0.006 0.000 0.967 206 V HN 0.468 nan 8.190 nan 0.000 0.479 207 S N 3.943 119.632 115.700 -0.018 0.000 2.588 207 S HA 0.970 5.440 4.470 -0.000 0.000 0.275 207 S C -0.257 174.302 174.600 -0.068 0.000 1.130 207 S CA 0.152 58.332 58.200 -0.034 0.000 0.855 207 S CB 1.856 65.044 63.200 -0.020 0.000 1.116 207 S HN 1.388 nan 8.310 nan 0.000 0.472 208 G N 1.668 110.417 108.800 -0.085 0.000 2.664 208 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 208 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 208 G C -0.376 174.472 174.900 -0.086 0.000 1.243 208 G CA -0.514 44.535 45.100 -0.085 0.000 0.826 208 G HN 0.618 nan 8.290 nan 0.000 0.498 209 K N 0.000 120.356 120.400 -0.074 0.000 2.031 209 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 209 K C 0.962 177.518 176.600 -0.073 0.000 1.049 209 K CA 1.827 58.077 56.287 -0.061 0.000 0.939 209 K CB -0.014 32.464 32.500 -0.037 0.000 0.717 209 K HN 0.670 nan 8.250 nan 0.000 0.438 210 E N -1.948 118.205 120.200 -0.079 0.000 2.368 210 E HA 0.157 4.507 4.350 -0.000 0.000 0.257 210 E C 0.402 176.934 176.600 -0.113 0.000 1.022 210 E CA -0.750 55.605 56.400 -0.075 0.000 0.886 210 E CB 0.444 30.128 29.700 -0.027 0.000 1.740 210 E HN -0.093 nan 8.360 nan 0.000 0.456 211 c N -0.100 118.441 118.600 -0.099 0.000 2.448 211 c HA -0.026 4.544 4.570 -0.000 0.000 0.280 211 c C 2.211 176.191 174.090 -0.183 0.000 1.398 211 c CA 1.086 57.320 56.329 -0.159 0.000 1.774 211 c CB -1.077 41.386 42.510 -0.078 0.000 1.888 211 c HN 0.802 nan 8.230 nan 0.000 0.519 212 E N 1.692 121.800 120.200 -0.152 0.000 2.152 212 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 212 E C 2.000 178.508 176.600 -0.153 0.000 0.983 212 E CA 1.305 57.604 56.400 -0.169 0.000 0.818 212 E CB -0.313 29.292 29.700 -0.159 0.000 0.758 212 E HN 0.683 nan 8.360 nan 0.000 0.467 213 E N -0.373 119.744 120.200 -0.138 0.000 2.107 213 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 213 E C 1.982 178.489 176.600 -0.155 0.000 0.982 213 E CA 1.006 57.330 56.400 -0.127 0.000 0.809 213 E CB -0.079 29.559 29.700 -0.103 0.000 0.756 213 E HN 0.355 nan 8.360 nan 0.000 0.459 214 I N 0.937 121.382 120.570 -0.209 0.000 2.252 214 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 214 I C 2.535 178.495 176.117 -0.262 0.000 1.102 214 I CA 0.800 61.932 61.300 -0.281 0.000 1.385 214 I CB -0.143 37.562 38.000 -0.491 0.000 1.064 214 I HN 0.231 nan 8.210 nan 0.000 0.414 215 I N 0.622 121.046 120.570 -0.244 0.000 2.394 215 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 215 I C 2.560 178.595 176.117 -0.137 0.000 1.136 215 I CA 1.410 62.600 61.300 -0.183 0.000 1.425 215 I CB -0.081 37.823 38.000 -0.161 0.000 1.079 215 I HN 0.121 nan 8.210 nan 0.000 0.425 216 R N 0.141 120.560 120.500 -0.134 0.000 2.193 216 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 216 R C 2.013 178.254 176.300 -0.098 0.000 1.055 216 R CA 0.711 56.745 56.100 -0.110 0.000 0.995 216 R CB 0.075 30.310 30.300 -0.109 0.000 0.893 216 R HN 0.289 nan 8.270 nan 0.000 0.459 217 K N -1.398 118.937 120.400 -0.109 0.000 2.314 217 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 217 K C 0.900 177.450 176.600 -0.082 0.000 1.045 217 K CA 0.927 57.158 56.287 -0.092 0.000 0.988 217 K CB 0.879 33.321 32.500 -0.097 0.000 0.783 217 K HN 0.337 nan 8.250 nan 0.000 0.484 218 G N 0.319 109.062 108.800 -0.095 0.000 2.559 218 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.202 218 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.202 218 G C 0.214 175.070 174.900 -0.074 0.000 0.992 218 G CA -0.398 44.658 45.100 -0.073 0.000 0.764 218 G HN 0.297 nan 8.290 nan 0.000 0.525 219 G N 1.403 110.128 108.800 -0.124 0.000 2.508 219 G HA2 0.491 4.450 3.960 -0.000 0.000 0.301 219 G HA3 0.491 4.450 3.960 -0.000 0.000 0.301 219 G C 0.627 175.463 174.900 -0.106 0.000 0.965 219 G CA 0.525 45.548 45.100 -0.129 0.000 1.339 219 G HN 0.668 nan 8.290 nan 0.000 0.455 220 E N 0.995 121.180 120.200 -0.026 0.000 2.501 220 E HA 0.061 4.411 4.350 -0.000 0.000 0.200 220 E C 0.316 176.931 176.600 0.026 0.000 1.016 220 E CA -0.338 56.053 56.400 -0.014 0.000 0.921 220 E CB 0.256 29.946 29.700 -0.017 0.000 1.034 220 E HN 0.371 nan 8.360 nan 0.000 0.468 221 T N -1.194 113.402 114.554 0.068 0.000 2.829 221 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 221 T C -0.033 174.738 174.700 0.118 0.000 0.999 221 T CA -0.862 61.285 62.100 0.079 0.000 0.983 221 T CB 1.779 70.666 68.868 0.031 0.000 0.968 221 T HN -0.074 nan 8.240 nan 0.000 0.446 222 S N 3.305 119.057 115.700 0.087 0.000 2.423 222 S HA 0.328 4.798 4.470 -0.000 0.000 0.302 222 S C 0.264 174.832 174.600 -0.053 0.000 1.143 222 S CA -0.617 57.596 58.200 0.022 0.000 1.080 222 S CB -0.626 62.642 63.200 0.114 0.000 1.081 222 S HN 0.877 nan 8.310 nan 0.000 0.522 223 E N 2.200 122.239 120.200 -0.268 0.000 2.408 223 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 223 E C -0.872 175.432 176.600 -0.492 0.000 1.025 223 E CA -1.154 55.077 56.400 -0.282 0.000 0.881 223 E CB 0.755 30.374 29.700 -0.136 0.000 1.660 223 E HN 0.370 nan 8.360 nan 0.000 0.458 224 M N 1.473 120.930 119.600 -0.238 0.000 2.228 224 M HA 0.286 4.766 4.480 -0.000 0.000 0.351 224 M C -1.771 174.285 176.300 -0.408 0.000 1.233 224 M CA 0.032 55.238 55.300 -0.157 0.000 1.129 224 M CB 0.139 32.723 32.600 -0.026 0.000 1.604 224 M HN 0.568 nan 8.290 nan 0.000 0.457 225 Y N 3.676 123.932 120.300 -0.073 0.000 2.477 225 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 225 Y C -0.869 174.978 175.900 -0.089 0.000 0.981 225 Y CA -0.965 57.085 58.100 -0.084 0.000 1.033 225 Y CB 1.762 40.159 38.460 -0.105 0.000 1.245 225 Y HN 0.597 nan 8.280 nan 0.000 0.455 226 L N 5.653 126.917 121.223 0.068 0.000 2.278 226 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 226 L C -0.560 176.260 176.870 -0.082 0.000 1.072 226 L CA -0.274 54.549 54.840 -0.030 0.000 0.819 226 L CB -0.069 41.976 42.059 -0.024 0.000 1.176 226 L HN 0.524 nan 8.230 nan 0.000 0.435 227 I N 1.635 122.068 120.570 -0.229 0.000 2.603 227 I HA 0.593 4.763 4.170 -0.000 0.000 0.300 227 I C -0.732 175.179 176.117 -0.344 0.000 1.017 227 I CA -0.667 60.467 61.300 -0.276 0.000 1.098 227 I CB 1.813 39.634 38.000 -0.298 0.000 1.279 227 I HN 0.675 nan 8.210 nan 0.000 0.437 228 Q N 5.542 125.228 119.800 -0.190 0.000 2.533 228 Q HA 0.421 4.761 4.340 -0.000 0.000 0.251 228 Q C -2.358 173.608 176.000 -0.056 0.000 0.966 228 Q CA -1.706 54.030 55.803 -0.112 0.000 0.714 228 Q CB 2.251 30.956 28.738 -0.056 0.000 1.284 228 Q HN 0.533 nan 8.270 nan 0.000 0.478 229 P HA -0.024 nan 4.420 nan 0.000 0.216 229 P C -0.520 176.794 177.300 0.024 0.000 1.153 229 P CA 0.975 64.083 63.100 0.013 0.000 0.844 229 P CB 0.422 32.162 31.700 0.065 0.000 0.787 230 D N -2.297 118.128 120.400 0.042 0.000 2.433 230 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 230 D C 0.933 177.252 176.300 0.032 0.000 1.026 230 D CA -0.271 53.751 54.000 0.036 0.000 0.884 230 D CB 1.452 42.280 40.800 0.046 0.000 1.384 230 D HN -0.115 nan 8.370 nan 0.000 0.477 231 S N -0.365 115.349 115.700 0.023 0.000 2.447 231 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 231 S C 1.701 176.317 174.600 0.027 0.000 1.006 231 S CA 1.303 59.515 58.200 0.020 0.000 0.957 231 S CB -0.207 63.002 63.200 0.014 0.000 0.773 231 S HN 0.443 nan 8.310 nan 0.000 0.507 232 S N 2.250 117.969 115.700 0.032 0.000 2.357 232 S HA 0.050 4.520 4.470 -0.000 0.000 0.221 232 S C 0.988 175.615 174.600 0.045 0.000 1.031 232 S CA 0.370 58.592 58.200 0.035 0.000 0.982 232 S CB -1.417 61.804 63.200 0.034 0.000 0.853 232 S HN 0.740 nan 8.310 nan 0.000 0.458 233 V N 2.080 122.030 119.914 0.060 0.000 2.686 233 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 233 V C 0.082 176.232 176.094 0.093 0.000 1.055 233 V CA -1.468 60.882 62.300 0.083 0.000 1.050 233 V CB 0.275 32.167 31.823 0.116 0.000 0.984 233 V HN 0.585 nan 8.190 nan 0.000 0.482 234 K N 3.194 123.655 120.400 0.101 0.000 2.295 234 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 234 K C -2.666 174.022 176.600 0.147 0.000 1.011 234 K CA -1.432 54.913 56.287 0.097 0.000 0.953 234 K CB -0.031 32.517 32.500 0.080 0.000 0.956 234 K HN 0.494 nan 8.250 nan 0.000 0.477 235 P HA -0.009 nan 4.420 nan 0.000 0.268 235 P C -1.419 175.934 177.300 0.088 0.000 1.204 235 P CA 0.124 63.234 63.100 0.018 0.000 0.768 235 P CB 0.024 31.713 31.700 -0.018 0.000 0.842 236 Y N -0.220 120.088 120.300 0.014 0.000 2.576 236 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 236 Y C -0.014 175.893 175.900 0.011 0.000 1.018 236 Y CA -1.775 56.330 58.100 0.009 0.000 1.050 236 Y CB 1.353 39.818 38.460 0.009 0.000 1.280 236 Y HN 0.095 nan 8.280 nan 0.000 0.474 237 R N 1.601 122.194 120.500 0.155 0.000 2.389 237 R HA 0.618 4.958 4.340 -0.000 0.000 0.295 237 R C -1.289 175.076 176.300 0.109 0.000 1.075 237 R CA -0.667 55.468 56.100 0.060 0.000 1.005 237 R CB 1.481 31.788 30.300 0.013 0.000 0.987 237 R HN 0.653 nan 8.270 nan 0.000 0.452 238 V N 3.826 123.783 119.914 0.073 0.000 3.012 238 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 238 V C -1.671 174.534 176.094 0.185 0.000 1.166 238 V CA -0.895 61.499 62.300 0.157 0.000 0.974 238 V CB 2.051 34.005 31.823 0.219 0.000 1.040 238 V HN 0.706 nan 8.190 nan 0.000 0.428 239 Y N 4.608 125.002 120.300 0.156 0.000 2.304 239 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 239 Y C 0.068 176.112 175.900 0.239 0.000 1.123 239 Y CA -0.013 58.198 58.100 0.186 0.000 1.218 239 Y CB 1.006 39.594 38.460 0.213 0.000 1.207 239 Y HN 0.735 nan 8.280 nan 0.000 0.495 240 c N 5.873 124.338 118.600 -0.225 0.000 2.379 240 c HA 0.258 4.828 4.570 -0.000 0.000 0.323 240 c C -0.563 173.445 174.090 -0.137 0.000 1.262 240 c CA -1.126 55.176 56.329 -0.045 0.000 1.581 240 c CB 0.788 43.310 42.510 0.020 0.000 2.221 240 c HN 0.711 nan 8.230 nan 0.000 0.497 241 D N 3.325 123.802 120.400 0.129 0.000 2.359 241 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 241 D C 0.301 176.718 176.300 0.194 0.000 1.118 241 D CA -0.122 53.998 54.000 0.200 0.000 0.844 241 D CB 0.932 41.904 40.800 0.287 0.000 1.059 241 D HN 0.405 nan 8.370 nan 0.000 0.493 242 M N 2.727 122.397 119.600 0.116 0.000 2.333 242 M HA 0.138 4.618 4.480 -0.000 0.000 0.257 242 M C 0.496 176.854 176.300 0.097 0.000 1.078 242 M CA 0.146 55.492 55.300 0.077 0.000 1.005 242 M CB -0.421 32.193 32.600 0.024 0.000 1.444 242 M HN 0.276 nan 8.290 nan 0.000 0.496 243 N N -0.354 118.425 118.700 0.131 0.000 2.516 243 N HA 0.043 4.783 4.740 -0.000 0.000 0.197 243 N C -0.075 175.512 175.510 0.129 0.000 1.064 243 N CA 0.235 53.351 53.050 0.109 0.000 0.866 243 N CB 0.573 39.115 38.487 0.091 0.000 1.255 243 N HN 0.055 nan 8.380 nan 0.000 0.447 244 T N 2.162 116.813 114.554 0.161 0.000 2.769 244 T HA 0.079 4.429 4.350 -0.000 0.000 0.293 244 T C -0.471 174.398 174.700 0.282 0.000 0.931 244 T CA 0.085 62.261 62.100 0.127 0.000 1.139 244 T CB 0.247 69.105 68.868 -0.017 0.000 0.881 244 T HN 0.172 nan 8.240 nan 0.000 0.532 245 E N 3.735 124.065 120.200 0.217 0.000 2.369 245 E HA -0.300 4.050 4.350 -0.000 0.000 0.165 245 E C 0.513 177.299 176.600 0.310 0.000 1.622 245 E CA -0.101 56.467 56.400 0.280 0.000 0.660 245 E CB -1.004 28.915 29.700 0.363 0.000 1.085 245 E HN 0.760 nan 8.360 nan 0.000 0.346 246 N N -1.706 117.091 118.700 0.162 0.000 2.946 246 N HA -0.274 4.466 4.740 -0.000 0.000 0.228 246 N C 0.677 176.216 175.510 0.049 0.000 0.873 246 N CA 2.093 55.189 53.050 0.076 0.000 1.029 246 N CB -1.435 37.068 38.487 0.026 0.000 1.047 246 N HN 1.035 nan 8.380 nan 0.000 0.612 247 G N -1.315 107.575 108.800 0.150 0.000 2.741 247 G HA2 0.283 4.243 3.960 -0.000 0.000 0.222 247 G HA3 0.283 4.243 3.960 -0.000 0.000 0.222 247 G C 0.712 175.511 174.900 -0.167 0.000 1.364 247 G CA 1.037 46.207 45.100 0.117 0.000 0.866 247 G HN 1.449 nan 8.290 nan 0.000 0.555 248 G N -2.543 106.180 108.800 -0.128 0.000 2.141 248 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.242 248 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.242 248 G C 0.358 175.111 174.900 -0.245 0.000 0.982 248 G CA 0.888 45.849 45.100 -0.233 0.000 0.662 248 G HN 1.504 nan 8.290 nan 0.000 0.527 249 W N 0.870 122.175 121.300 0.009 0.000 2.272 249 W HA 0.568 5.228 4.660 -0.000 0.000 0.318 249 W C 0.575 177.121 176.519 0.045 0.000 1.255 249 W CA -0.155 57.211 57.345 0.036 0.000 1.200 249 W CB 1.040 30.527 29.460 0.046 0.000 1.170 249 W HN 0.037 nan 8.180 nan 0.000 0.549 250 T N 3.182 117.914 114.554 0.297 0.000 2.753 250 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 250 T C -0.173 174.669 174.700 0.236 0.000 0.981 250 T CA -0.685 61.549 62.100 0.223 0.000 0.956 250 T CB 0.355 69.318 68.868 0.158 0.000 0.936 250 T HN 0.081 nan 8.240 nan 0.000 0.463 251 V N 5.919 125.991 119.914 0.263 0.000 2.470 251 V HA 0.144 4.264 4.120 -0.000 0.000 0.276 251 V C 1.435 177.564 176.094 0.057 0.000 1.040 251 V CA 0.036 62.451 62.300 0.191 0.000 1.008 251 V CB -0.106 31.909 31.823 0.320 0.000 0.990 251 V HN 0.915 nan 8.190 nan 0.000 0.477 252 I N 1.259 121.759 120.570 -0.117 0.000 4.035 252 I HA 0.392 4.562 4.170 -0.000 0.000 0.321 252 I C 0.672 176.444 176.117 -0.576 0.000 1.289 252 I CA 0.465 61.570 61.300 -0.326 0.000 1.236 252 I CB 0.376 38.208 38.000 -0.279 0.000 1.076 252 I HN 0.600 nan 8.210 nan 0.000 0.418 253 Q N 1.697 121.270 119.800 -0.378 0.000 2.309 253 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 253 Q C -1.925 173.977 176.000 -0.164 0.000 1.040 253 Q CA -0.636 55.047 55.803 -0.201 0.000 0.834 253 Q CB 2.421 31.253 28.738 0.155 0.000 1.345 253 Q HN 0.315 nan 8.270 nan 0.000 0.414 254 N N 1.709 120.345 118.700 -0.107 0.000 2.425 254 N HA 0.428 5.168 4.740 -0.000 0.000 0.289 254 N C -1.959 173.556 175.510 0.007 0.000 1.074 254 N CA -0.436 52.583 53.050 -0.051 0.000 0.905 254 N CB 1.310 39.769 38.487 -0.047 0.000 1.586 254 N HN 0.440 nan 8.380 nan 0.000 0.490 255 R N 2.283 122.758 120.500 -0.043 0.000 2.561 255 R HA 0.403 4.743 4.340 -0.000 0.000 0.297 255 R C 0.002 176.256 176.300 -0.076 0.000 0.969 255 R CA -0.381 55.679 56.100 -0.067 0.000 0.879 255 R CB 1.634 31.893 30.300 -0.068 0.000 1.178 255 R HN 0.905 nan 8.270 nan 0.000 0.445 256 Q N -0.393 119.323 119.800 -0.140 0.000 2.486 256 Q HA 0.111 4.450 4.340 -0.000 0.000 0.204 256 Q C -0.465 175.395 176.000 -0.233 0.000 0.736 256 Q CA -0.192 55.524 55.803 -0.145 0.000 0.933 256 Q CB 0.467 29.141 28.738 -0.107 0.000 1.308 256 Q HN 0.494 nan 8.270 nan 0.000 0.469 257 D N 0.652 120.856 120.400 -0.326 0.000 2.636 257 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 257 D C 0.499 176.253 176.300 -0.909 0.000 1.176 257 D CA -0.120 53.661 54.000 -0.365 0.000 1.081 257 D CB -0.066 40.712 40.800 -0.037 0.000 1.213 257 D HN 0.156 nan 8.370 nan 0.000 0.633 258 G N -1.332 107.261 108.800 -0.346 0.000 3.774 258 G HA2 0.186 4.146 3.960 -0.000 0.000 0.287 258 G HA3 0.186 4.146 3.960 -0.000 0.000 0.287 258 G C 0.847 175.748 174.900 0.002 0.000 1.030 258 G CA 0.317 45.310 45.100 -0.178 0.000 0.824 258 G HN 0.410 nan 8.290 nan 0.000 0.518 259 S N -0.556 115.139 115.700 -0.008 0.000 2.399 259 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 259 S C 0.760 175.405 174.600 0.075 0.000 1.022 259 S CA 0.508 58.730 58.200 0.037 0.000 0.983 259 S CB 0.085 63.301 63.200 0.026 0.000 0.803 259 S HN 0.026 nan 8.310 nan 0.000 0.480 260 V N 2.256 122.253 119.914 0.138 0.000 2.540 260 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 260 V C -0.677 175.558 176.094 0.235 0.000 1.035 260 V CA -1.008 61.388 62.300 0.160 0.000 0.873 260 V CB 1.656 33.582 31.823 0.171 0.000 0.992 260 V HN 0.243 nan 8.190 nan 0.000 0.428 261 D N 2.066 122.526 120.400 0.099 0.000 2.389 261 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 261 D C 0.039 176.334 176.300 -0.009 0.000 1.128 261 D CA 0.334 54.391 54.000 0.095 0.000 0.884 261 D CB 0.921 41.719 40.800 -0.002 0.000 1.194 261 D HN 0.370 nan 8.370 nan 0.000 0.441 262 F N 0.692 120.667 119.950 0.041 0.000 2.746 262 F HA 0.308 4.834 4.527 -0.000 0.000 0.313 262 F C 1.804 177.656 175.800 0.087 0.000 1.095 262 F CA -0.287 57.763 58.000 0.082 0.000 1.224 262 F CB 0.722 39.876 39.000 0.258 0.000 1.060 262 F HN 0.463 nan 8.300 nan 0.000 0.584 263 G N 2.116 111.043 108.800 0.211 0.000 2.916 263 G HA2 0.381 4.341 3.960 -0.000 0.000 0.280 263 G HA3 0.381 4.341 3.960 -0.000 0.000 0.280 263 G C 0.151 175.208 174.900 0.262 0.000 0.758 263 G CA -0.163 45.077 45.100 0.232 0.000 1.993 263 G HN 0.122 nan 8.290 nan 0.000 0.564 264 R N 0.485 121.170 120.500 0.308 0.000 2.939 264 R HA 0.469 4.809 4.340 -0.000 0.000 0.254 264 R C 0.117 176.523 176.300 0.177 0.000 1.123 264 R CA -1.060 55.131 56.100 0.153 0.000 1.020 264 R CB 1.686 31.739 30.300 -0.411 0.000 1.206 264 R HN 0.152 nan 8.270 nan 0.000 0.491 265 K N 0.403 120.792 120.400 -0.019 0.000 2.332 265 K HA -0.040 4.280 4.320 -0.000 0.000 0.246 265 K C 0.958 177.640 176.600 0.136 0.000 1.066 265 K CA -0.137 56.062 56.287 -0.146 0.000 0.898 265 K CB 0.206 32.663 32.500 -0.072 0.000 1.192 265 K HN 0.633 nan 8.250 nan 0.000 0.509 266 W N 1.352 122.636 121.300 -0.028 0.000 2.436 266 W HA -0.178 4.482 4.660 -0.000 0.000 0.284 266 W C 1.202 177.810 176.519 0.147 0.000 1.225 266 W CA 1.691 59.093 57.345 0.096 0.000 1.271 266 W CB 0.005 29.501 29.460 0.059 0.000 1.114 266 W HN 0.665 nan 8.180 nan 0.000 0.559 267 D N -0.079 120.435 120.400 0.190 0.000 2.103 267 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 267 D C -0.778 175.548 176.300 0.044 0.000 0.978 267 D CA 1.444 55.505 54.000 0.100 0.000 0.829 267 D CB -1.125 39.747 40.800 0.121 0.000 0.981 267 D HN -0.014 nan 8.370 nan 0.000 0.464 268 P HA -0.120 nan 4.420 nan 0.000 0.216 268 P C 0.799 178.203 177.300 0.173 0.000 1.150 268 P CA 1.087 64.218 63.100 0.051 0.000 0.837 268 P CB -0.132 31.479 31.700 -0.150 0.000 0.786 269 Y N -0.162 120.185 120.300 0.077 0.000 2.439 269 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 269 Y C 2.486 178.247 175.900 -0.231 0.000 1.130 269 Y CA 1.239 59.327 58.100 -0.020 0.000 1.254 269 Y CB -0.372 37.951 38.460 -0.229 0.000 1.000 269 Y HN -0.096 nan 8.280 nan 0.000 0.554 270 K N -0.164 120.129 120.400 -0.179 0.000 2.031 270 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 270 K C 1.859 178.395 176.600 -0.107 0.000 1.049 270 K CA 1.290 57.432 56.287 -0.242 0.000 0.939 270 K CB 0.102 32.505 32.500 -0.162 0.000 0.717 270 K HN 0.198 nan 8.250 nan 0.000 0.438 271 Q N -0.267 119.513 119.800 -0.033 0.000 2.062 271 Q HA 0.106 4.446 4.340 -0.000 0.000 0.196 271 Q C 0.575 176.552 176.000 -0.040 0.000 0.967 271 Q CA 1.234 57.021 55.803 -0.026 0.000 0.832 271 Q CB 0.248 28.991 28.738 0.009 0.000 0.899 271 Q HN 0.478 nan 8.270 nan 0.000 0.442 272 G N 1.303 110.116 108.800 0.022 0.000 3.101 272 G HA2 0.114 4.074 3.960 -0.000 0.000 0.672 272 G HA3 0.114 4.074 3.960 -0.000 0.000 0.672 272 G C -0.942 173.983 174.900 0.042 0.000 1.331 272 G CA -0.484 44.607 45.100 -0.016 0.000 0.925 272 G HN 0.188 nan 8.290 nan 0.000 0.596 273 F N 0.868 120.796 119.950 -0.036 0.000 2.620 273 F HA 0.973 5.500 4.527 -0.000 0.000 0.320 273 F C 0.756 176.524 175.800 -0.054 0.000 1.069 273 F CA -0.503 57.438 58.000 -0.099 0.000 0.953 273 F CB 1.727 40.587 39.000 -0.232 0.000 1.322 273 F HN 2.305 nan 8.300 nan 0.000 0.479 274 G N 1.445 110.345 108.800 0.165 0.000 2.549 274 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.404 274 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.404 274 G C -1.954 172.988 174.900 0.071 0.000 1.292 274 G CA -1.054 44.117 45.100 0.117 0.000 0.935 274 G HN 0.927 nan 8.290 nan 0.000 0.512 275 N N 0.208 118.952 118.700 0.073 0.000 2.425 275 N HA 0.411 5.151 4.740 -0.000 0.000 0.268 275 N C 1.518 176.940 175.510 -0.148 0.000 0.991 275 N CA -0.076 52.963 53.050 -0.019 0.000 0.931 275 N CB 1.893 40.381 38.487 0.002 0.000 1.130 275 N HN 0.412 nan 8.380 nan 0.000 0.493 276 V N 1.129 120.814 119.914 -0.382 0.000 2.244 276 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 276 V C 0.985 176.876 176.094 -0.338 0.000 1.042 276 V CA 1.621 63.443 62.300 -0.798 0.000 1.006 276 V CB -0.396 31.087 31.823 -0.568 0.000 0.641 276 V HN 0.813 nan 8.190 nan 0.000 0.446 277 A N -0.692 122.045 122.820 -0.139 0.000 2.594 277 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 277 A C -0.352 177.216 177.584 -0.027 0.000 1.071 277 A CA 0.092 52.111 52.037 -0.031 0.000 0.685 277 A CB 1.620 20.696 19.000 0.127 0.000 1.285 277 A HN 0.312 nan 8.150 nan 0.000 0.405 278 T N -0.776 113.765 114.554 -0.022 0.000 2.924 278 T HA 0.604 4.953 4.350 -0.000 0.000 0.291 278 T C -0.121 174.560 174.700 -0.032 0.000 1.045 278 T CA -0.822 61.262 62.100 -0.027 0.000 1.015 278 T CB 0.901 69.751 68.868 -0.031 0.000 1.103 278 T HN 0.613 nan 8.240 nan 0.000 0.496 279 N N 0.434 119.107 118.700 -0.046 0.000 2.453 279 N HA 0.251 4.991 4.740 -0.000 0.000 0.253 279 N C 0.369 175.825 175.510 -0.091 0.000 1.252 279 N CA -0.208 52.795 53.050 -0.079 0.000 0.917 279 N CB 0.399 38.843 38.487 -0.072 0.000 1.117 279 N HN 0.696 nan 8.380 nan 0.000 0.442 280 T N 0.712 115.179 114.554 -0.145 0.000 3.287 280 T HA 0.103 4.453 4.350 -0.000 0.000 0.253 280 T C -0.092 174.543 174.700 -0.108 0.000 0.975 280 T CA -0.401 61.622 62.100 -0.128 0.000 0.912 280 T CB -0.255 68.508 68.868 -0.175 0.000 1.071 280 T HN 0.534 nan 8.240 nan 0.000 0.578 281 D N 1.517 121.865 120.400 -0.087 0.000 3.958 281 D HA -0.187 4.453 4.640 -0.000 0.000 0.210 281 D C 1.634 177.894 176.300 -0.068 0.000 1.329 281 D CA 2.255 56.216 54.000 -0.065 0.000 2.355 281 D CB -1.438 39.334 40.800 -0.047 0.000 1.233 281 D HN 0.605 nan 8.370 nan 0.000 0.407 282 G N 0.871 109.625 108.800 -0.076 0.000 3.189 282 G HA2 0.254 4.214 3.960 -0.000 0.000 0.225 282 G HA3 0.254 4.214 3.960 -0.000 0.000 0.225 282 G C 0.366 175.216 174.900 -0.085 0.000 1.159 282 G CA 0.070 45.132 45.100 -0.064 0.000 0.763 282 G HN 0.217 nan 8.290 nan 0.000 0.549 283 K N 0.437 120.748 120.400 -0.149 0.000 2.375 283 K HA 0.212 4.532 4.320 -0.000 0.000 0.249 283 K C 0.516 177.006 176.600 -0.183 0.000 0.942 283 K CA -0.822 55.337 56.287 -0.213 0.000 0.806 283 K CB 1.555 33.752 32.500 -0.506 0.000 1.227 283 K HN 0.016 nan 8.250 nan 0.000 0.430 284 N N 1.150 119.807 118.700 -0.072 0.000 2.396 284 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 284 N C 0.216 175.743 175.510 0.029 0.000 1.028 284 N CA 0.923 53.974 53.050 0.001 0.000 0.893 284 N CB -0.203 38.321 38.487 0.061 0.000 0.967 284 N HN 0.548 nan 8.380 nan 0.000 0.440 285 Y N -0.512 119.768 120.300 -0.033 0.000 2.419 285 Y HA 0.598 5.148 4.550 -0.000 0.000 0.328 285 Y C -0.246 175.633 175.900 -0.036 0.000 1.162 285 Y CA -1.812 56.259 58.100 -0.049 0.000 1.174 285 Y CB 0.635 39.051 38.460 -0.073 0.000 1.228 285 Y HN -0.182 nan 8.280 nan 0.000 0.473 286 c N 3.426 122.068 118.600 0.070 0.000 2.289 286 c HA 0.398 4.968 4.570 -0.000 0.000 0.340 286 c C 1.529 175.704 174.090 0.141 0.000 1.152 286 c CA 0.276 56.621 56.329 0.027 0.000 1.650 286 c CB -0.594 41.935 42.510 0.032 0.000 2.203 286 c HN 1.156 nan 8.230 nan 0.000 0.511 287 G N 2.743 111.590 108.800 0.079 0.000 2.719 287 G HA2 0.188 4.148 3.960 -0.000 0.000 0.211 287 G HA3 0.188 4.148 3.960 -0.000 0.000 0.211 287 G C 0.420 175.496 174.900 0.292 0.000 1.140 287 G CA 0.082 45.319 45.100 0.228 0.000 0.790 287 G HN 0.626 nan 8.290 nan 0.000 0.529 288 L N 2.487 123.793 121.223 0.139 0.000 2.292 288 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 288 L C -2.106 174.712 176.870 -0.087 0.000 1.065 288 L CA -2.111 52.757 54.840 0.047 0.000 0.806 288 L CB 2.024 44.076 42.059 -0.011 0.000 1.175 288 L HN -0.052 nan 8.230 nan 0.000 0.431 289 P HA 0.205 nan 4.420 nan 0.000 0.282 289 P C -0.328 176.835 177.300 -0.228 0.000 1.249 289 P CA -0.216 62.498 63.100 -0.643 0.000 0.806 289 P CB 1.488 32.465 31.700 -1.204 0.000 0.984 290 G N 1.488 110.230 108.800 -0.097 0.000 2.642 290 G HA2 0.315 4.275 3.960 -0.000 0.000 0.291 290 G HA3 0.315 4.275 3.960 -0.000 0.000 0.291 290 G C -0.860 174.129 174.900 0.148 0.000 1.345 290 G CA -0.664 44.443 45.100 0.012 0.000 1.043 290 G HN 0.452 nan 8.290 nan 0.000 0.528 291 E N 0.023 120.326 120.200 0.172 0.000 2.167 291 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 291 E C -1.431 175.389 176.600 0.365 0.000 1.016 291 E CA -0.106 56.458 56.400 0.274 0.000 0.817 291 E CB 1.175 31.045 29.700 0.283 0.000 1.080 291 E HN 0.470 nan 8.360 nan 0.000 0.397 292 Y N 0.871 121.260 120.300 0.148 0.000 2.558 292 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 292 Y C -1.924 173.966 175.900 -0.015 0.000 1.125 292 Y CA -1.520 56.559 58.100 -0.035 0.000 1.039 292 Y CB 0.801 39.221 38.460 -0.067 0.000 1.331 292 Y HN 0.549 nan 8.280 nan 0.000 0.456 293 W N 7.164 128.059 121.300 -0.675 0.000 2.349 293 W HA 0.348 5.008 4.660 -0.000 0.000 0.309 293 W C -0.056 176.209 176.519 -0.424 0.000 1.083 293 W CA -0.937 56.024 57.345 -0.641 0.000 1.224 293 W CB 2.030 30.881 29.460 -1.015 0.000 1.256 293 W HN 0.950 nan 8.180 nan 0.000 0.461 294 L N 5.510 126.361 121.223 -0.621 0.000 2.042 294 L HA 0.110 4.450 4.340 -0.000 0.000 0.210 294 L C 0.886 177.564 176.870 -0.320 0.000 1.076 294 L CA 2.589 57.258 54.840 -0.285 0.000 0.749 294 L CB -0.716 41.195 42.059 -0.247 0.000 0.893 294 L HN 0.665 nan 8.230 nan 0.000 0.432 295 G N -1.590 106.918 108.800 -0.487 0.000 3.101 295 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.672 295 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.672 295 G C 0.009 174.746 174.900 -0.271 0.000 1.331 295 G CA -0.071 44.910 45.100 -0.198 0.000 0.925 295 G HN 0.244 nan 8.290 nan 0.000 0.596 296 N N 0.364 118.896 118.700 -0.279 0.000 2.272 296 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 296 N C 1.521 176.747 175.510 -0.473 0.000 1.014 296 N CA 1.447 54.101 53.050 -0.659 0.000 0.870 296 N CB 0.096 37.551 38.487 -1.719 0.000 0.975 296 N HN 0.535 nan 8.380 nan 0.000 0.433 297 D N 0.522 120.767 120.400 -0.259 0.000 2.123 297 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 297 D C 1.611 177.869 176.300 -0.069 0.000 0.976 297 D CA 1.023 55.005 54.000 -0.030 0.000 0.831 297 D CB 0.055 40.852 40.800 -0.004 0.000 0.974 297 D HN 0.249 nan 8.370 nan 0.000 0.469 298 K N 0.031 120.328 120.400 -0.173 0.000 2.103 298 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 298 K C 2.184 178.736 176.600 -0.081 0.000 1.052 298 K CA 0.472 56.642 56.287 -0.196 0.000 0.945 298 K CB 0.176 32.416 32.500 -0.434 0.000 0.722 298 K HN 0.147 nan 8.250 nan 0.000 0.443 299 I N 0.395 120.896 120.570 -0.115 0.000 2.286 299 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 299 I C 2.568 178.681 176.117 -0.007 0.000 1.104 299 I CA 0.813 62.083 61.300 -0.051 0.000 1.397 299 I CB -0.245 37.701 38.000 -0.091 0.000 1.072 299 I HN 0.103 nan 8.210 nan 0.000 0.417 300 S N 0.308 116.011 115.700 0.004 0.000 2.368 300 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 300 S C 2.121 176.738 174.600 0.028 0.000 1.030 300 S CA 1.511 59.736 58.200 0.041 0.000 0.999 300 S CB -0.251 63.043 63.200 0.156 0.000 0.844 300 S HN 0.417 nan 8.310 nan 0.000 0.459 301 Q N 0.511 120.335 119.800 0.039 0.000 2.079 301 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 301 Q C 2.196 178.226 176.000 0.050 0.000 0.974 301 Q CA 1.360 57.191 55.803 0.048 0.000 0.840 301 Q CB -0.398 28.376 28.738 0.060 0.000 0.898 301 Q HN 0.628 nan 8.270 nan 0.000 0.430 302 L N 0.629 121.889 121.223 0.062 0.000 2.141 302 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 302 L C 2.534 179.436 176.870 0.054 0.000 1.094 302 L CA 1.690 56.575 54.840 0.074 0.000 0.763 302 L CB -0.494 41.629 42.059 0.107 0.000 0.908 302 L HN 0.318 nan 8.230 nan 0.000 0.437 303 T N -3.632 110.930 114.554 0.014 0.000 3.014 303 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 303 T C 1.972 176.652 174.700 -0.034 0.000 1.078 303 T CA 0.389 62.467 62.100 -0.038 0.000 1.135 303 T CB -0.126 68.615 68.868 -0.213 0.000 0.895 303 T HN 0.221 nan 8.240 nan 0.000 0.480 304 R N -0.417 120.073 120.500 -0.015 0.000 2.200 304 R HA 0.309 4.649 4.340 -0.000 0.000 0.208 304 R C 1.855 178.164 176.300 0.014 0.000 1.033 304 R CA 0.509 56.606 56.100 -0.004 0.000 1.000 304 R CB -0.246 30.058 30.300 0.006 0.000 0.906 304 R HN 0.251 nan 8.270 nan 0.000 0.462 305 M N -0.377 119.238 119.600 0.025 0.000 2.659 305 M HA 0.146 4.626 4.480 -0.000 0.000 0.243 305 M C 0.210 176.531 176.300 0.035 0.000 1.111 305 M CA 0.259 55.578 55.300 0.031 0.000 1.070 305 M CB 0.667 33.289 32.600 0.037 0.000 1.525 305 M HN 0.132 nan 8.290 nan 0.000 0.517 306 G N -1.339 107.484 108.800 0.039 0.000 2.313 306 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 306 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 306 G C -3.183 171.756 174.900 0.065 0.000 1.356 306 G CA -1.119 44.012 45.100 0.053 0.000 0.833 306 G HN -0.077 nan 8.290 nan 0.000 0.552 307 P HA 0.342 nan 4.420 nan 0.000 0.264 307 P C -0.410 176.991 177.300 0.168 0.000 1.229 307 P CA 0.445 63.617 63.100 0.120 0.000 0.780 307 P CB 0.716 32.509 31.700 0.155 0.000 0.808 308 T N 2.708 117.350 114.554 0.146 0.000 2.824 308 T HA 0.395 4.745 4.350 -0.000 0.000 0.282 308 T C -0.130 174.706 174.700 0.228 0.000 0.993 308 T CA -0.863 61.354 62.100 0.195 0.000 0.967 308 T CB 1.356 70.337 68.868 0.189 0.000 0.960 308 T HN 0.383 nan 8.240 nan 0.000 0.441 309 E N 2.233 122.589 120.200 0.260 0.000 2.222 309 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 309 E C -1.161 175.644 176.600 0.342 0.000 0.982 309 E CA -1.093 55.457 56.400 0.251 0.000 0.842 309 E CB 1.354 31.217 29.700 0.271 0.000 1.144 309 E HN 0.329 nan 8.360 nan 0.000 0.397 310 L N 2.694 124.062 121.223 0.243 0.000 2.341 310 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 310 L C -1.699 175.193 176.870 0.037 0.000 1.005 310 L CA -0.966 53.895 54.840 0.036 0.000 0.818 310 L CB 1.744 43.536 42.059 -0.444 0.000 1.259 310 L HN 0.678 nan 8.230 nan 0.000 0.418 311 L N 6.553 127.684 121.223 -0.154 0.000 2.316 311 L HA 0.616 4.956 4.340 -0.000 0.000 0.280 311 L C -1.242 175.398 176.870 -0.383 0.000 1.006 311 L CA -0.045 54.504 54.840 -0.485 0.000 0.836 311 L CB 1.090 42.502 42.059 -1.079 0.000 1.221 311 L HN 0.542 nan 8.230 nan 0.000 0.418 312 I N 4.800 125.185 120.570 -0.308 0.000 2.330 312 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 312 I C -0.131 175.746 176.117 -0.400 0.000 1.025 312 I CA -0.307 60.835 61.300 -0.263 0.000 1.197 312 I CB 0.979 38.906 38.000 -0.121 0.000 1.358 312 I HN 0.577 nan 8.210 nan 0.000 0.467 313 E N 7.980 127.965 120.200 -0.358 0.000 2.191 313 E HA 0.721 5.071 4.350 -0.000 0.000 0.274 313 E C -0.651 175.766 176.600 -0.306 0.000 0.948 313 E CA -0.867 55.316 56.400 -0.362 0.000 0.802 313 E CB 2.403 31.913 29.700 -0.318 0.000 1.137 313 E HN 0.536 nan 8.360 nan 0.000 0.397 314 M N 0.204 119.605 119.600 -0.332 0.000 2.520 314 M HA 0.577 5.057 4.480 -0.000 0.000 0.283 314 M C -1.425 174.773 176.300 -0.169 0.000 1.237 314 M CA -0.819 54.348 55.300 -0.222 0.000 0.885 314 M CB 2.683 35.156 32.600 -0.212 0.000 1.727 314 M HN 0.407 nan 8.290 nan 0.000 0.468 315 E N 1.992 122.182 120.200 -0.016 0.000 2.275 315 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 315 E C -1.598 175.110 176.600 0.179 0.000 0.882 315 E CA -0.576 55.860 56.400 0.061 0.000 0.758 315 E CB 2.255 31.928 29.700 -0.046 0.000 1.195 315 E HN 0.818 nan 8.360 nan 0.000 0.419 316 D N 2.071 122.693 120.400 0.370 0.000 2.447 316 D HA -0.002 4.638 4.640 -0.000 0.000 0.265 316 D C 0.336 176.732 176.300 0.160 0.000 1.250 316 D CA -0.283 53.948 54.000 0.386 0.000 1.046 316 D CB 0.309 41.312 40.800 0.338 0.000 1.095 316 D HN 0.551 nan 8.370 nan 0.000 0.555 317 W N -0.641 120.762 121.300 0.172 0.000 3.345 317 W HA 0.264 4.924 4.660 -0.000 0.000 0.282 317 W C 1.875 178.420 176.519 0.042 0.000 1.302 317 W CA -0.305 57.061 57.345 0.036 0.000 1.724 317 W CB 0.162 29.591 29.460 -0.053 0.000 1.104 317 W HN 0.288 nan 8.180 nan 0.000 0.694 318 K N -1.307 119.225 120.400 0.220 0.000 2.329 318 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 318 K C 1.572 178.226 176.600 0.090 0.000 1.085 318 K CA 0.954 57.324 56.287 0.138 0.000 0.961 318 K CB 0.812 33.378 32.500 0.110 0.000 0.971 318 K HN 0.071 nan 8.250 nan 0.000 0.502 319 G N 1.493 110.346 108.800 0.089 0.000 2.559 319 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.202 319 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.202 319 G C -0.656 174.288 174.900 0.074 0.000 0.992 319 G CA -0.548 44.586 45.100 0.056 0.000 0.764 319 G HN 0.097 nan 8.290 nan 0.000 0.525 320 D N 1.399 121.882 120.400 0.138 0.000 2.389 320 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 320 D C 0.242 176.635 176.300 0.155 0.000 1.128 320 D CA 0.568 54.673 54.000 0.175 0.000 0.884 320 D CB 1.231 42.206 40.800 0.290 0.000 1.194 320 D HN 0.280 nan 8.370 nan 0.000 0.441 321 K N 0.837 121.240 120.400 0.006 0.000 2.397 321 K HA 0.536 4.856 4.320 -0.000 0.000 0.253 321 K C -0.569 175.843 176.600 -0.314 0.000 0.932 321 K CA -0.867 55.329 56.287 -0.150 0.000 0.795 321 K CB 2.265 34.694 32.500 -0.118 0.000 1.159 321 K HN 0.253 nan 8.250 nan 0.000 0.424 322 V N -0.777 118.795 119.914 -0.570 0.000 3.102 322 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 322 V C -1.172 174.590 176.094 -0.553 0.000 1.135 322 V CA -1.072 60.847 62.300 -0.635 0.000 1.022 322 V CB 1.861 33.047 31.823 -1.061 0.000 1.056 322 V HN 0.855 nan 8.190 nan 0.000 0.436 323 K N 1.334 121.467 120.400 -0.445 0.000 2.482 323 K HA 0.939 5.259 4.320 -0.000 0.000 0.257 323 K C -1.082 175.318 176.600 -0.333 0.000 0.969 323 K CA -0.624 55.417 56.287 -0.411 0.000 0.842 323 K CB 2.647 34.946 32.500 -0.335 0.000 1.359 323 K HN 1.414 nan 8.250 nan 0.000 0.441 324 A N 2.273 124.890 122.820 -0.339 0.000 2.466 324 A HA 0.410 4.729 4.320 -0.000 0.000 0.291 324 A C -1.589 175.890 177.584 -0.175 0.000 1.234 324 A CA -0.687 51.287 52.037 -0.105 0.000 0.752 324 A CB 0.015 19.078 19.000 0.105 0.000 1.153 324 A HN 0.759 nan 8.150 nan 0.000 0.458 325 H N 0.337 119.256 119.070 -0.253 0.000 2.562 325 H HA 0.525 5.081 4.556 -0.000 0.000 0.352 325 H C -1.393 173.735 175.328 -0.333 0.000 1.125 325 H CA 1.038 56.970 56.048 -0.194 0.000 1.379 325 H CB 0.778 30.434 29.762 -0.177 0.000 1.464 325 H HN 0.616 nan 8.280 nan 0.000 0.563 326 Y N 0.596 120.984 120.300 0.148 0.000 2.333 326 Y HA 0.219 4.769 4.550 -0.000 0.000 0.324 326 Y C 1.206 177.111 175.900 0.007 0.000 1.033 326 Y CA -0.571 57.594 58.100 0.107 0.000 1.224 326 Y CB 1.845 40.364 38.460 0.098 0.000 1.120 326 Y HN 0.908 nan 8.280 nan 0.000 0.457 327 G N 2.244 111.033 108.800 -0.019 0.000 2.446 327 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 327 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 327 G C 0.726 175.403 174.900 -0.372 0.000 1.168 327 G CA 0.793 45.634 45.100 -0.432 0.000 0.771 327 G HN 0.793 nan 8.290 nan 0.000 0.551 328 G N -0.912 107.838 108.800 -0.084 0.000 2.422 328 G HA2 0.504 4.464 3.960 -0.000 0.000 0.317 328 G HA3 0.504 4.464 3.960 -0.000 0.000 0.317 328 G C -1.791 173.200 174.900 0.151 0.000 1.210 328 G CA -0.663 44.438 45.100 0.001 0.000 0.930 328 G HN 0.182 nan 8.290 nan 0.000 0.468 329 F N 3.212 123.142 119.950 -0.033 0.000 2.671 329 F HA 0.632 5.159 4.527 -0.000 0.000 0.332 329 F C -0.315 175.450 175.800 -0.057 0.000 1.189 329 F CA -0.845 57.120 58.000 -0.058 0.000 0.988 329 F CB 2.038 41.022 39.000 -0.027 0.000 1.258 329 F HN 0.551 nan 8.300 nan 0.000 0.471 330 T N 3.144 117.329 114.554 -0.614 0.000 2.881 330 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 330 T C -1.434 172.901 174.700 -0.609 0.000 1.000 330 T CA -0.838 60.936 62.100 -0.543 0.000 0.978 330 T CB 1.516 70.241 68.868 -0.240 0.000 0.997 330 T HN 0.376 nan 8.240 nan 0.000 0.443 331 V N 3.519 123.144 119.914 -0.482 0.000 2.487 331 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 331 V C -0.161 175.917 176.094 -0.025 0.000 1.028 331 V CA -0.912 61.250 62.300 -0.229 0.000 0.860 331 V CB 1.759 33.506 31.823 -0.127 0.000 0.991 331 V HN 0.870 nan 8.190 nan 0.000 0.427 332 Q N 2.484 122.324 119.800 0.067 0.000 2.316 332 Q HA 0.309 4.649 4.340 -0.000 0.000 0.215 332 Q C 0.108 176.212 176.000 0.172 0.000 1.020 332 Q CA -0.376 55.483 55.803 0.093 0.000 0.970 332 Q CB 0.772 29.559 28.738 0.083 0.000 1.187 332 Q HN 0.954 nan 8.270 nan 0.000 0.546 333 N N -0.933 117.815 118.700 0.081 0.000 2.328 333 N HA -0.054 4.685 4.740 -0.000 0.000 0.277 333 N C 0.691 175.990 175.510 -0.353 0.000 1.286 333 N CA -0.221 52.842 53.050 0.021 0.000 0.949 333 N CB 0.357 38.860 38.487 0.025 0.000 1.136 333 N HN 0.629 nan 8.380 nan 0.000 0.550 334 E N -1.229 118.683 120.200 -0.480 0.000 2.150 334 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 334 E C 1.683 178.137 176.600 -0.244 0.000 0.985 334 E CA 0.971 56.972 56.400 -0.664 0.000 0.814 334 E CB -0.295 29.299 29.700 -0.178 0.000 0.752 334 E HN 0.660 nan 8.360 nan 0.000 0.466 335 A N 1.063 123.810 122.820 -0.121 0.000 2.019 335 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 335 A C 1.610 179.171 177.584 -0.038 0.000 1.164 335 A CA 1.125 53.128 52.037 -0.056 0.000 0.644 335 A CB -0.213 18.772 19.000 -0.025 0.000 0.805 335 A HN 0.242 nan 8.150 nan 0.000 0.449 336 N N -0.356 118.335 118.700 -0.015 0.000 2.251 336 N HA 0.094 4.834 4.740 -0.000 0.000 0.217 336 N C -0.666 174.969 175.510 0.208 0.000 1.124 336 N CA 0.104 53.212 53.050 0.095 0.000 0.843 336 N CB 0.287 38.852 38.487 0.130 0.000 1.024 336 N HN 0.405 nan 8.380 nan 0.000 0.501 337 K N 0.313 120.762 120.400 0.082 0.000 3.069 337 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 337 K C -1.019 175.895 176.600 0.524 0.000 1.082 337 K CA 0.288 56.735 56.287 0.266 0.000 0.782 337 K CB -2.014 30.607 32.500 0.202 0.000 1.230 337 K HN 0.297 nan 8.250 nan 0.000 0.488 338 Y N -1.292 119.264 120.300 0.427 0.000 2.988 338 Y HA -0.291 4.259 4.550 -0.000 0.000 0.193 338 Y C 0.739 176.966 175.900 0.545 0.000 1.388 338 Y CA 1.169 59.500 58.100 0.384 0.000 0.904 338 Y CB -1.721 36.880 38.460 0.234 0.000 1.297 338 Y HN 0.433 nan 8.280 nan 0.000 0.432 339 Q N 1.510 121.576 119.800 0.443 0.000 2.304 339 Q HA 0.471 4.811 4.340 -0.000 0.000 0.260 339 Q C 0.123 176.115 176.000 -0.013 0.000 0.965 339 Q CA -0.470 55.461 55.803 0.214 0.000 0.898 339 Q CB 0.789 29.543 28.738 0.027 0.000 1.196 339 Q HN 0.622 nan 8.270 nan 0.000 0.402 340 I N 2.222 122.623 120.570 -0.281 0.000 2.499 340 I HA 0.284 4.454 4.170 -0.000 0.000 0.296 340 I C -0.811 175.079 176.117 -0.377 0.000 0.992 340 I CA 0.015 60.953 61.300 -0.604 0.000 1.297 340 I CB 1.418 38.606 38.000 -1.352 0.000 1.410 340 I HN 0.541 nan 8.210 nan 0.000 0.507 341 S N 6.623 122.122 115.700 -0.336 0.000 2.677 341 S HA 0.632 5.101 4.470 -0.000 0.000 0.283 341 S C -1.211 173.317 174.600 -0.120 0.000 1.159 341 S CA -0.578 57.503 58.200 -0.199 0.000 1.001 341 S CB 1.087 64.194 63.200 -0.156 0.000 1.032 341 S HN 0.517 nan 8.310 nan 0.000 0.487 342 V N 3.060 122.933 119.914 -0.069 0.000 2.656 342 V HA 0.907 5.027 4.120 -0.000 0.000 0.307 342 V C -0.772 175.386 176.094 0.107 0.000 1.051 342 V CA -1.000 61.309 62.300 0.014 0.000 0.893 342 V CB 1.265 32.968 31.823 -0.200 0.000 0.999 342 V HN 0.972 nan 8.190 nan 0.000 0.426 343 N N 1.203 120.016 118.700 0.187 0.000 2.732 343 N HA 0.563 5.303 4.740 -0.000 0.000 0.259 343 N C -1.178 174.442 175.510 0.184 0.000 1.402 343 N CA -1.075 52.075 53.050 0.168 0.000 0.829 343 N CB 1.510 40.040 38.487 0.072 0.000 1.495 343 N HN 0.733 nan 8.380 nan 0.000 0.511 344 K N -0.464 120.013 120.400 0.127 0.000 5.393 344 K HA -0.266 4.054 4.320 -0.000 0.000 0.381 344 K C -1.633 175.005 176.600 0.063 0.000 1.015 344 K CA 0.364 56.691 56.287 0.066 0.000 1.190 344 K CB -1.339 31.149 32.500 -0.021 0.000 1.752 344 K HN 0.611 nan 8.250 nan 0.000 0.409 345 Y N 3.046 123.305 120.300 -0.067 0.000 2.334 345 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 345 Y C 0.164 175.972 175.900 -0.153 0.000 1.130 345 Y CA -0.655 57.301 58.100 -0.241 0.000 1.163 345 Y CB 0.961 39.262 38.460 -0.264 0.000 1.207 345 Y HN 0.435 nan 8.280 nan 0.000 0.471 346 R N 3.799 123.651 120.500 -1.082 0.000 2.739 346 R HA 0.902 5.242 4.340 -0.000 0.000 0.271 346 R C -1.009 174.723 176.300 -0.947 0.000 1.010 346 R CA -0.513 55.005 56.100 -0.971 0.000 0.897 346 R CB 1.657 31.697 30.300 -0.433 0.000 1.236 346 R HN 1.099 nan 8.270 nan 0.000 0.466 347 G N -0.126 108.316 108.800 -0.597 0.000 2.332 347 G HA2 0.115 4.075 3.960 -0.000 0.000 0.265 347 G HA3 0.115 4.075 3.960 -0.000 0.000 0.265 347 G C -0.074 174.742 174.900 -0.138 0.000 1.329 347 G CA -0.084 44.852 45.100 -0.273 0.000 0.949 347 G HN 0.878 nan 8.290 nan 0.000 0.476 348 T N -2.768 111.726 114.554 -0.099 0.000 2.969 348 T HA 0.561 4.911 4.350 -0.000 0.000 0.258 348 T C 2.209 176.850 174.700 -0.099 0.000 0.962 348 T CA 1.432 63.484 62.100 -0.080 0.000 0.903 348 T CB 0.613 69.399 68.868 -0.136 0.000 1.177 348 T HN 1.692 nan 8.240 nan 0.000 0.511 349 A N 1.781 124.504 122.820 -0.162 0.000 1.968 349 A HA 0.579 4.899 4.320 -0.000 0.000 0.217 349 A C 1.548 179.283 177.584 0.252 0.000 1.169 349 A CA 0.841 52.722 52.037 -0.259 0.000 0.638 349 A CB -1.046 17.569 19.000 -0.641 0.000 0.812 349 A HN 1.671 nan 8.150 nan 0.000 0.446 350 G N -1.039 108.007 108.800 0.409 0.000 2.906 350 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.686 350 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.686 350 G C -0.776 174.306 174.900 0.303 0.000 1.170 350 G CA -0.256 45.090 45.100 0.410 0.000 0.775 350 G HN 0.417 nan 8.290 nan 0.000 0.630 351 N N 0.948 119.512 118.700 -0.227 0.000 2.406 351 N HA 0.469 5.208 4.740 -0.000 0.000 0.269 351 N C 1.199 176.615 175.510 -0.155 0.000 1.210 351 N CA 0.735 53.463 53.050 -0.536 0.000 0.966 351 N CB 0.996 38.999 38.487 -0.807 0.000 1.293 351 N HN 1.026 nan 8.380 nan 0.000 0.491 352 A N 4.086 126.836 122.820 -0.117 0.000 2.014 352 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 352 A C 1.978 179.521 177.584 -0.068 0.000 1.188 352 A CA 0.335 52.193 52.037 -0.298 0.000 0.731 352 A CB -0.010 18.381 19.000 -1.015 0.000 0.858 352 A HN 0.619 nan 8.150 nan 0.000 0.464 353 L N -1.233 120.007 121.223 0.028 0.000 2.095 353 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 353 L C 2.694 179.607 176.870 0.071 0.000 1.080 353 L CA 1.177 56.074 54.840 0.096 0.000 0.759 353 L CB -0.396 41.599 42.059 -0.107 0.000 0.914 353 L HN 0.359 nan 8.230 nan 0.000 0.439 354 M N -0.952 118.694 119.600 0.077 0.000 2.325 354 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 354 M C 1.441 177.747 176.300 0.009 0.000 1.094 354 M CA 1.182 56.516 55.300 0.057 0.000 1.161 354 M CB -0.058 32.616 32.600 0.123 0.000 1.358 354 M HN 0.099 nan 8.290 nan 0.000 0.446 355 D N -0.229 120.159 120.400 -0.020 0.000 2.262 355 D HA 0.241 4.881 4.640 -0.000 0.000 0.212 355 D C 1.152 177.424 176.300 -0.046 0.000 0.964 355 D CA 1.266 55.246 54.000 -0.033 0.000 0.875 355 D CB 0.339 41.113 40.800 -0.043 0.000 0.996 355 D HN 0.410 nan 8.370 nan 0.000 0.497 356 G N 0.404 109.167 108.800 -0.061 0.000 2.447 356 G HA2 0.157 4.117 3.960 -0.000 0.000 0.220 356 G HA3 0.157 4.117 3.960 -0.000 0.000 0.220 356 G C -0.622 174.223 174.900 -0.092 0.000 1.261 356 G CA -0.320 44.730 45.100 -0.083 0.000 1.000 356 G HN 0.445 nan 8.290 nan 0.000 0.515 357 A N -0.372 122.389 122.820 -0.097 0.000 2.440 357 A HA 0.698 5.018 4.320 -0.000 0.000 0.251 357 A C 1.614 179.169 177.584 -0.049 0.000 1.089 357 A CA 1.407 53.393 52.037 -0.086 0.000 0.779 357 A CB 1.060 19.996 19.000 -0.107 0.000 1.022 357 A HN 2.117 nan 8.150 nan 0.000 0.492 358 S N 0.594 116.283 115.700 -0.018 0.000 2.387 358 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 358 S C 1.954 176.555 174.600 0.002 0.000 1.026 358 S CA 1.514 59.719 58.200 0.008 0.000 0.972 358 S CB -0.291 62.939 63.200 0.049 0.000 0.814 358 S HN 0.829 nan 8.310 nan 0.000 0.477 359 Q N 0.504 120.301 119.800 -0.006 0.000 2.435 359 Q HA 0.107 4.447 4.340 -0.000 0.000 0.207 359 Q C 0.473 176.460 176.000 -0.021 0.000 0.956 359 Q CA 0.315 56.113 55.803 -0.009 0.000 0.917 359 Q CB -0.443 28.291 28.738 -0.007 0.000 0.997 359 Q HN 0.479 nan 8.270 nan 0.000 0.497 360 L N 1.290 122.492 121.223 -0.035 0.000 2.418 360 L HA 0.338 4.678 4.340 -0.000 0.000 0.265 360 L C 0.292 177.142 176.870 -0.034 0.000 1.143 360 L CA -0.354 54.460 54.840 -0.044 0.000 0.809 360 L CB 0.890 42.909 42.059 -0.066 0.000 1.124 360 L HN 0.076 nan 8.230 nan 0.000 0.456 361 M N 1.338 120.918 119.600 -0.034 0.000 2.253 361 M HA 0.364 4.844 4.480 -0.000 0.000 0.314 361 M C 0.602 176.884 176.300 -0.029 0.000 1.019 361 M CA -0.110 55.174 55.300 -0.026 0.000 0.932 361 M CB 1.092 33.680 32.600 -0.020 0.000 1.606 361 M HN 0.868 nan 8.290 nan 0.000 0.430 362 G N 2.842 111.627 108.800 -0.025 0.000 2.595 362 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.297 362 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.297 362 G C 0.805 175.686 174.900 -0.031 0.000 1.181 362 G CA 0.496 45.581 45.100 -0.024 0.000 0.963 362 G HN 0.670 nan 8.290 nan 0.000 0.541 363 E N 1.258 121.438 120.200 -0.033 0.000 2.208 363 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 363 E C 2.431 178.999 176.600 -0.054 0.000 0.988 363 E CA 1.325 57.702 56.400 -0.038 0.000 0.828 363 E CB -0.267 29.413 29.700 -0.032 0.000 0.763 363 E HN 0.441 nan 8.360 nan 0.000 0.478 364 N N 0.767 119.431 118.700 -0.059 0.000 2.188 364 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 364 N C 1.836 177.293 175.510 -0.088 0.000 1.018 364 N CA 0.715 53.717 53.050 -0.079 0.000 0.858 364 N CB -0.381 38.061 38.487 -0.076 0.000 0.989 364 N HN 0.172 nan 8.380 nan 0.000 0.426 365 R N 0.474 120.931 120.500 -0.071 0.000 2.115 365 R HA 0.008 4.347 4.340 -0.000 0.000 0.226 365 R C 1.280 177.535 176.300 -0.076 0.000 1.100 365 R CA 1.197 57.253 56.100 -0.073 0.000 0.980 365 R CB -0.047 30.221 30.300 -0.053 0.000 0.875 365 R HN 0.157 nan 8.270 nan 0.000 0.445 366 T N 1.786 116.301 114.554 -0.064 0.000 2.821 366 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 366 T C 1.667 176.324 174.700 -0.072 0.000 1.046 366 T CA 1.652 63.718 62.100 -0.058 0.000 1.139 366 T CB -0.131 68.712 68.868 -0.041 0.000 0.871 366 T HN 0.450 nan 8.240 nan 0.000 0.454 367 M N 1.716 121.264 119.600 -0.086 0.000 2.618 367 M HA 0.176 4.656 4.480 -0.000 0.000 0.240 367 M C 1.435 177.653 176.300 -0.137 0.000 1.123 367 M CA 0.773 56.013 55.300 -0.099 0.000 1.060 367 M CB -0.589 31.945 32.600 -0.111 0.000 1.535 367 M HN 0.126 nan 8.290 nan 0.000 0.507 368 T N -1.964 112.495 114.554 -0.157 0.000 3.054 368 T HA 0.414 4.764 4.350 -0.000 0.000 0.255 368 T C 0.511 175.036 174.700 -0.292 0.000 1.035 368 T CA -0.421 61.548 62.100 -0.218 0.000 0.941 368 T CB -0.255 68.502 68.868 -0.186 0.000 1.026 368 T HN 0.376 nan 8.240 nan 0.000 0.533 369 I N 2.740 123.189 120.570 -0.203 0.000 2.533 369 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 369 I C 1.497 177.493 176.117 -0.201 0.000 1.109 369 I CA -0.371 60.836 61.300 -0.155 0.000 1.412 369 I CB 0.639 38.592 38.000 -0.078 0.000 1.396 369 I HN 0.238 nan 8.210 nan 0.000 0.543 370 H N 3.441 122.512 119.070 0.001 0.000 2.520 370 H HA 0.041 4.596 4.556 -0.000 0.000 0.279 370 H C 0.641 175.915 175.328 -0.090 0.000 0.990 370 H CA 0.164 56.212 56.048 0.001 0.000 1.288 370 H CB 0.100 29.890 29.762 0.047 0.000 1.446 370 H HN 0.507 nan 8.280 nan 0.000 0.538 371 N N 0.986 119.690 118.700 0.006 0.000 2.412 371 N HA 0.027 4.767 4.740 -0.000 0.000 0.279 371 N C 0.729 176.183 175.510 -0.094 0.000 1.287 371 N CA 1.092 54.103 53.050 -0.066 0.000 0.948 371 N CB -0.259 38.207 38.487 -0.035 0.000 1.255 371 N HN 0.572 nan 8.380 nan 0.000 0.485 372 G N 2.622 111.330 108.800 -0.153 0.000 2.145 372 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.176 372 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.176 372 G C -0.424 174.307 174.900 -0.282 0.000 1.013 372 G CA -0.360 44.621 45.100 -0.199 0.000 0.689 372 G HN 0.450 nan 8.290 nan 0.000 0.506 373 M N -0.148 119.322 119.600 -0.216 0.000 2.508 373 M HA 0.686 5.166 4.480 -0.000 0.000 0.327 373 M C 0.272 176.550 176.300 -0.036 0.000 1.160 373 M CA -1.699 53.510 55.300 -0.151 0.000 0.980 373 M CB 0.920 33.567 32.600 0.079 0.000 1.693 373 M HN 0.022 nan 8.290 nan 0.000 0.452 374 F N 0.743 120.869 119.950 0.293 0.000 2.380 374 F HA 0.357 4.884 4.527 -0.000 0.000 0.325 374 F C 0.328 176.387 175.800 0.432 0.000 1.136 374 F CA -0.303 57.928 58.000 0.384 0.000 1.171 374 F CB 0.299 39.453 39.000 0.257 0.000 1.230 374 F HN 0.352 nan 8.300 nan 0.000 0.554 375 F N 1.837 122.085 119.950 0.497 0.000 2.443 375 F HA 0.398 4.925 4.527 -0.000 0.000 0.353 375 F C 0.223 176.229 175.800 0.344 0.000 1.101 375 F CA -0.031 58.004 58.000 0.059 0.000 1.226 375 F CB 0.471 39.405 39.000 -0.109 0.000 1.140 375 F HN 0.429 nan 8.300 nan 0.000 0.557 376 S N 2.961 118.566 115.700 -0.159 0.000 2.619 376 S HA 0.659 5.129 4.470 -0.000 0.000 0.280 376 S C -0.560 174.047 174.600 0.011 0.000 1.150 376 S CA -0.602 57.681 58.200 0.137 0.000 0.978 376 S CB 1.303 64.621 63.200 0.195 0.000 1.041 376 S HN 0.763 nan 8.310 nan 0.000 0.485 377 T N -0.269 114.408 114.554 0.205 0.000 2.919 377 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 377 T C 0.892 175.657 174.700 0.107 0.000 1.020 377 T CA -0.632 61.538 62.100 0.117 0.000 0.994 377 T CB 0.292 69.253 68.868 0.155 0.000 1.180 377 T HN 0.871 nan 8.240 nan 0.000 0.566 378 Y N 0.155 120.523 120.300 0.113 0.000 2.509 378 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 378 Y C 1.511 177.446 175.900 0.057 0.000 1.133 378 Y CA 0.899 59.040 58.100 0.068 0.000 1.283 378 Y CB -0.608 37.890 38.460 0.064 0.000 1.001 378 Y HN 0.629 nan 8.280 nan 0.000 0.555 379 D N 0.100 120.360 120.400 -0.234 0.000 2.369 379 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 379 D C 0.087 176.331 176.300 -0.093 0.000 1.077 379 D CA -0.044 53.878 54.000 -0.130 0.000 0.842 379 D CB 0.042 40.722 40.800 -0.200 0.000 0.947 379 D HN 0.240 nan 8.370 nan 0.000 0.509 380 R N 1.030 121.486 120.500 -0.074 0.000 2.625 380 R HA 0.212 4.551 4.340 -0.000 0.000 0.286 380 R C -1.899 174.345 176.300 -0.094 0.000 1.406 380 R CA -0.492 55.504 56.100 -0.173 0.000 1.052 380 R CB 0.526 30.576 30.300 -0.417 0.000 1.203 380 R HN -0.214 nan 8.270 nan 0.000 0.502 381 D N 1.603 121.951 120.400 -0.086 0.000 2.338 381 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 381 D C -0.180 176.096 176.300 -0.039 0.000 1.237 381 D CA 0.378 54.357 54.000 -0.035 0.000 0.883 381 D CB 0.751 41.519 40.800 -0.054 0.000 1.087 381 D HN 0.419 nan 8.370 nan 0.000 0.485 382 N N 2.592 121.319 118.700 0.046 0.000 2.116 382 N HA 0.055 4.795 4.740 -0.000 0.000 0.230 382 N C -0.874 174.772 175.510 0.227 0.000 1.326 382 N CA -0.281 52.816 53.050 0.079 0.000 0.867 382 N CB 0.365 38.908 38.487 0.094 0.000 1.174 382 N HN 0.536 nan 8.380 nan 0.000 0.506 383 D N -0.878 119.658 120.400 0.228 0.000 2.384 383 D HA 0.223 4.862 4.640 -0.000 0.000 0.244 383 D C 1.317 177.779 176.300 0.271 0.000 1.251 383 D CA -0.377 53.798 54.000 0.292 0.000 0.961 383 D CB 0.355 41.343 40.800 0.313 0.000 1.116 383 D HN -0.031 nan 8.370 nan 0.000 0.484 384 G N -0.990 107.967 108.800 0.261 0.000 3.474 384 G HA2 0.082 4.042 3.960 -0.000 0.000 0.269 384 G HA3 0.082 4.042 3.960 -0.000 0.000 0.269 384 G C -1.037 174.014 174.900 0.250 0.000 1.339 384 G CA -0.656 44.574 45.100 0.215 0.000 1.258 384 G HN 0.391 nan 8.290 nan 0.000 0.560 385 W N 1.282 122.613 121.300 0.051 0.000 2.299 385 W HA 0.553 5.213 4.660 -0.000 0.000 0.319 385 W C -0.703 175.825 176.519 0.015 0.000 1.008 385 W CA -2.104 55.254 57.345 0.022 0.000 1.384 385 W CB 0.526 29.990 29.460 0.008 0.000 1.220 385 W HN -0.092 nan 8.180 nan 0.000 0.402 386 L N 6.524 127.926 121.223 0.298 0.000 2.648 386 L HA 0.167 4.507 4.340 -0.000 0.000 0.238 386 L C 0.917 177.795 176.870 0.014 0.000 1.316 386 L CA 0.127 55.027 54.840 0.099 0.000 1.241 386 L CB -0.278 41.840 42.059 0.098 0.000 1.499 386 L HN 0.240 nan 8.230 nan 0.000 0.411 387 T N -1.976 112.454 114.554 -0.207 0.000 2.949 387 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 387 T C 1.060 175.608 174.700 -0.254 0.000 1.034 387 T CA -0.364 61.569 62.100 -0.278 0.000 1.018 387 T CB 1.875 70.394 68.868 -0.581 0.000 1.135 387 T HN 0.248 nan 8.240 nan 0.000 0.532 388 S N 0.920 116.508 115.700 -0.187 0.000 2.475 388 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 388 S C 0.394 174.896 174.600 -0.162 0.000 1.042 388 S CA -0.148 57.966 58.200 -0.143 0.000 0.935 388 S CB -0.045 63.104 63.200 -0.086 0.000 0.801 388 S HN 0.803 nan 8.310 nan 0.000 0.509 389 D N 2.521 122.805 120.400 -0.193 0.000 2.412 389 D HA 0.113 4.753 4.640 -0.000 0.000 0.257 389 D C -1.812 174.363 176.300 -0.210 0.000 1.217 389 D CA -1.759 52.137 54.000 -0.173 0.000 0.897 389 D CB 1.140 41.844 40.800 -0.160 0.000 1.132 389 D HN 0.016 nan 8.370 nan 0.000 0.493 390 P HA -0.098 nan 4.420 nan 0.000 0.218 390 P C 1.278 178.506 177.300 -0.120 0.000 1.149 390 P CA 0.802 63.829 63.100 -0.121 0.000 0.817 390 P CB 0.214 31.871 31.700 -0.071 0.000 0.785 391 R N 0.309 120.744 120.500 -0.109 0.000 2.115 391 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 391 R C 0.489 176.696 176.300 -0.154 0.000 1.100 391 R CA 0.871 56.913 56.100 -0.096 0.000 0.980 391 R CB -0.117 30.153 30.300 -0.050 0.000 0.875 391 R HN 0.097 nan 8.270 nan 0.000 0.445 392 K N 2.357 122.606 120.400 -0.251 0.000 2.183 392 K HA 0.027 4.347 4.320 -0.000 0.000 0.272 392 K C -0.903 175.245 176.600 -0.754 0.000 1.113 392 K CA 0.027 56.038 56.287 -0.461 0.000 0.949 392 K CB 0.702 32.842 32.500 -0.599 0.000 1.365 392 K HN 0.297 nan 8.250 nan 0.000 0.420 393 Q N 0.529 120.155 119.800 -0.290 0.000 2.386 393 Q HA 0.210 4.549 4.340 -0.000 0.000 0.274 393 Q C 0.174 176.266 176.000 0.154 0.000 1.011 393 Q CA -0.935 54.825 55.803 -0.072 0.000 0.867 393 Q CB 0.581 29.259 28.738 -0.100 0.000 1.409 393 Q HN 0.280 nan 8.270 nan 0.000 0.395 394 c N 1.052 119.782 118.600 0.216 0.000 2.367 394 c HA -0.133 4.437 4.570 -0.000 0.000 0.276 394 c C 1.296 175.168 174.090 -0.364 0.000 1.195 394 c CA 1.473 57.717 56.329 -0.141 0.000 1.756 394 c CB -0.956 41.331 42.510 -0.372 0.000 2.046 394 c HN 0.851 nan 8.230 nan 0.000 0.453 395 S N 0.357 115.900 115.700 -0.261 0.000 2.448 395 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 395 S C 0.030 174.678 174.600 0.080 0.000 1.195 395 S CA -0.192 57.992 58.200 -0.026 0.000 1.051 395 S CB 0.724 64.028 63.200 0.173 0.000 0.948 395 S HN 0.686 nan 8.310 nan 0.000 0.493 396 K N 1.030 121.464 120.400 0.056 0.000 3.510 396 K HA -0.126 4.194 4.320 -0.000 0.000 0.232 396 K C 0.727 177.223 176.600 -0.173 0.000 0.964 396 K CA 0.826 57.100 56.287 -0.022 0.000 1.023 396 K CB -1.042 31.450 32.500 -0.012 0.000 1.410 396 K HN 0.688 nan 8.250 nan 0.000 0.663 397 E N 0.109 120.245 120.200 -0.106 0.000 2.467 397 E HA 0.056 4.406 4.350 -0.000 0.000 0.213 397 E C -0.953 175.691 176.600 0.074 0.000 0.823 397 E CA 0.041 56.380 56.400 -0.101 0.000 1.233 397 E CB 0.861 30.538 29.700 -0.037 0.000 1.233 397 E HN 0.060 nan 8.360 nan 0.000 0.585 398 D N 0.446 120.856 120.400 0.017 0.000 2.420 398 D HA 0.290 4.930 4.640 -0.000 0.000 0.255 398 D C 0.387 176.748 176.300 0.100 0.000 1.185 398 D CA 0.530 54.565 54.000 0.059 0.000 0.904 398 D CB 1.002 41.812 40.800 0.017 0.000 1.102 398 D HN 0.346 nan 8.370 nan 0.000 0.534 399 G N 2.475 111.358 108.800 0.137 0.000 2.651 399 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.315 399 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.315 399 G C 0.676 175.702 174.900 0.210 0.000 1.258 399 G CA 0.281 45.474 45.100 0.154 0.000 1.002 399 G HN 0.686 nan 8.290 nan 0.000 0.551 400 G N -0.824 108.138 108.800 0.269 0.000 2.940 400 G HA2 0.709 4.669 3.960 -0.000 0.000 0.164 400 G HA3 0.709 4.669 3.960 -0.000 0.000 0.164 400 G C 0.552 175.581 174.900 0.215 0.000 1.326 400 G CA 0.308 45.612 45.100 0.340 0.000 1.020 400 G HN 1.750 nan 8.290 nan 0.000 0.586 401 G N -0.922 107.789 108.800 -0.148 0.000 2.370 401 G HA2 0.478 4.438 3.960 -0.000 0.000 0.272 401 G HA3 0.478 4.438 3.960 -0.000 0.000 0.272 401 G C -0.950 173.365 174.900 -0.975 0.000 1.208 401 G CA -0.298 44.321 45.100 -0.801 0.000 0.856 401 G HN 0.445 nan 8.290 nan 0.000 0.500 402 W N 3.121 123.508 121.300 -1.521 0.000 3.066 402 W HA 0.296 4.956 4.660 -0.000 0.000 0.330 402 W C -1.183 174.501 176.519 -1.392 0.000 1.253 402 W CA -1.412 54.990 57.345 -1.571 0.000 1.187 402 W CB 1.184 29.866 29.460 -1.297 0.000 1.434 402 W HN 0.453 nan 8.180 nan 0.000 0.572 403 W N 4.638 125.114 121.300 -1.372 0.000 1.539 403 W HA 0.086 4.746 4.660 -0.000 0.000 0.502 403 W C -0.797 175.626 176.519 -0.160 0.000 0.689 403 W CA -0.005 56.961 57.345 -0.631 0.000 2.088 403 W CB -1.125 28.000 29.460 -0.558 0.000 1.686 403 W HN 0.068 nan 8.180 nan 0.000 0.211 404 Y N 1.681 122.122 120.300 0.236 0.000 2.304 404 Y HA -0.018 4.532 4.550 -0.000 0.000 0.327 404 Y C 1.279 177.304 175.900 0.208 0.000 1.209 404 Y CA 0.473 58.763 58.100 0.315 0.000 1.299 404 Y CB 0.565 39.168 38.460 0.239 0.000 1.249 404 Y HN 0.190 nan 8.280 nan 0.000 0.519 405 N N 1.633 120.509 118.700 0.294 0.000 2.604 405 N HA 0.146 4.886 4.740 -0.000 0.000 0.234 405 N C -0.441 175.138 175.510 0.114 0.000 1.064 405 N CA 0.323 53.455 53.050 0.138 0.000 1.202 405 N CB 0.404 38.879 38.487 -0.020 0.000 1.575 405 N HN 0.659 nan 8.380 nan 0.000 0.619 406 R N 0.057 120.553 120.500 -0.006 0.000 2.857 406 R HA 0.350 4.690 4.340 -0.000 0.000 0.216 406 R C -0.914 175.251 176.300 -0.224 0.000 1.555 406 R CA -0.177 55.840 56.100 -0.139 0.000 1.408 406 R CB -0.547 29.642 30.300 -0.184 0.000 1.553 406 R HN 0.355 nan 8.270 nan 0.000 0.708 407 c N 0.529 119.024 118.600 -0.174 0.000 2.426 407 c HA 0.391 4.961 4.570 -0.000 0.000 0.436 407 c C 0.122 174.390 174.090 0.298 0.000 1.380 407 c CA 0.145 56.491 56.329 0.027 0.000 2.446 407 c CB 0.367 42.858 42.510 -0.031 0.000 2.794 407 c HN 0.805 nan 8.230 nan 0.000 0.559 408 H N -1.749 117.399 119.070 0.130 0.000 3.046 408 H HA 0.575 5.131 4.556 -0.000 0.000 0.361 408 H C -0.249 175.122 175.328 0.071 0.000 1.235 408 H CA 0.155 56.342 56.048 0.233 0.000 1.146 408 H CB 1.430 31.485 29.762 0.488 0.000 1.859 408 H HN -0.014 nan 8.280 nan 0.000 0.548 409 A N 1.446 124.406 122.820 0.234 0.000 2.167 409 A HA 0.617 4.937 4.320 -0.000 0.000 0.208 409 A C 0.692 178.301 177.584 0.041 0.000 1.198 409 A CA 0.604 52.655 52.037 0.024 0.000 0.863 409 A CB 0.183 19.138 19.000 -0.074 0.000 0.904 409 A HN 0.941 nan 8.150 nan 0.000 0.484 410 A N -0.033 122.906 122.820 0.198 0.000 2.374 410 A HA 0.653 4.973 4.320 -0.000 0.000 0.305 410 A C -0.985 176.402 177.584 -0.329 0.000 1.053 410 A CA -0.527 51.400 52.037 -0.184 0.000 0.726 410 A CB 0.754 19.364 19.000 -0.650 0.000 1.229 410 A HN 0.085 nan 8.150 nan 0.000 0.431 411 N N 2.532 120.972 118.700 -0.433 0.000 2.791 411 N HA 0.400 5.140 4.740 -0.000 0.000 0.265 411 N C -2.476 172.698 175.510 -0.560 0.000 1.580 411 N CA -1.744 50.862 53.050 -0.739 0.000 0.809 411 N CB 1.486 39.474 38.487 -0.832 0.000 1.178 411 N HN 0.206 nan 8.380 nan 0.000 0.499 412 P HA 0.049 nan 4.420 nan 0.000 0.221 412 P C 0.238 177.322 177.300 -0.360 0.000 1.150 412 P CA 0.822 63.672 63.100 -0.416 0.000 0.800 412 P CB 0.340 31.808 31.700 -0.388 0.000 0.787 413 N N -0.377 118.086 118.700 -0.395 0.000 2.322 413 N HA 0.093 4.833 4.740 -0.000 0.000 0.216 413 N C 1.003 176.470 175.510 -0.072 0.000 1.144 413 N CA 0.220 53.166 53.050 -0.174 0.000 0.830 413 N CB -0.185 38.385 38.487 0.139 0.000 1.034 413 N HN 0.092 nan 8.380 nan 0.000 0.484 414 G N -0.083 108.639 108.800 -0.130 0.000 2.563 414 G HA2 0.208 4.168 3.960 -0.000 0.000 0.283 414 G HA3 0.208 4.168 3.960 -0.000 0.000 0.283 414 G C 0.268 175.184 174.900 0.027 0.000 1.309 414 G CA -0.538 44.549 45.100 -0.022 0.000 1.022 414 G HN 0.087 nan 8.290 nan 0.000 0.501 415 R N -0.790 119.739 120.500 0.047 0.000 2.491 415 R HA 0.030 4.370 4.340 -0.000 0.000 0.283 415 R C -1.115 175.169 176.300 -0.027 0.000 1.072 415 R CA -0.229 55.856 56.100 -0.025 0.000 1.048 415 R CB 0.716 30.908 30.300 -0.181 0.000 0.983 415 R HN 0.511 nan 8.270 nan 0.000 0.450 416 Y N 3.559 123.790 120.300 -0.115 0.000 2.556 416 Y HA 0.106 4.656 4.550 -0.000 0.000 0.352 416 Y C -0.758 175.108 175.900 -0.055 0.000 1.006 416 Y CA -0.303 57.797 58.100 -0.001 0.000 1.277 416 Y CB 0.042 38.559 38.460 0.094 0.000 1.136 416 Y HN 0.377 nan 8.280 nan 0.000 0.523 417 Y N 4.841 124.963 120.300 -0.296 0.000 2.316 417 Y HA 0.076 4.626 4.550 -0.000 0.000 0.331 417 Y C 0.151 175.843 175.900 -0.347 0.000 1.083 417 Y CA -0.578 57.366 58.100 -0.259 0.000 1.206 417 Y CB 0.566 38.806 38.460 -0.366 0.000 1.195 417 Y HN 0.599 nan 8.280 nan 0.000 0.497 418 W N 3.811 124.978 121.300 -0.221 0.000 2.272 418 W HA 0.373 5.033 4.660 -0.000 0.000 0.318 418 W C 0.705 176.746 176.519 -0.796 0.000 1.255 418 W CA 0.874 57.983 57.345 -0.394 0.000 1.200 418 W CB 1.207 30.613 29.460 -0.089 0.000 1.170 418 W HN 0.830 nan 8.180 nan 0.000 0.549 419 G N 2.442 109.977 108.800 -2.107 0.000 2.358 419 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 419 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 419 G C 0.886 174.684 174.900 -1.837 0.000 1.073 419 G CA 0.795 44.944 45.100 -1.585 0.000 0.635 419 G HN 1.767 nan 8.290 nan 0.000 0.509 420 G N -1.011 106.814 108.800 -1.625 0.000 2.604 420 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.205 420 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.205 420 G C 0.262 174.733 174.900 -0.715 0.000 1.186 420 G CA 0.766 45.075 45.100 -1.318 0.000 0.753 420 G HN 1.249 nan 8.290 nan 0.000 0.526 421 Q N 1.083 120.657 119.800 -0.377 0.000 2.296 421 Q HA 0.548 4.888 4.340 -0.000 0.000 0.262 421 Q C -0.473 175.516 176.000 -0.018 0.000 0.981 421 Q CA 0.196 55.951 55.803 -0.079 0.000 0.905 421 Q CB 1.119 29.845 28.738 -0.020 0.000 1.186 421 Q HN 0.921 nan 8.270 nan 0.000 0.399 422 Y N -1.624 118.580 120.300 -0.160 0.000 2.571 422 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 422 Y C -0.592 175.247 175.900 -0.103 0.000 1.076 422 Y CA -1.130 56.843 58.100 -0.212 0.000 1.029 422 Y CB 0.913 39.030 38.460 -0.571 0.000 1.308 422 Y HN 0.522 nan 8.280 nan 0.000 0.461 423 T N -1.345 113.077 114.554 -0.220 0.000 2.870 423 T HA 0.251 4.601 4.350 -0.000 0.000 0.277 423 T C 0.695 175.172 174.700 -0.371 0.000 1.000 423 T CA -0.306 61.495 62.100 -0.500 0.000 0.982 423 T CB 0.933 69.524 68.868 -0.462 0.000 1.249 423 T HN 1.123 nan 8.240 nan 0.000 0.589 424 W N 1.396 122.281 121.300 -0.690 0.000 2.402 424 W HA -0.025 4.635 4.660 -0.000 0.000 0.286 424 W C 0.691 177.189 176.519 -0.035 0.000 1.221 424 W CA 1.504 58.684 57.345 -0.276 0.000 1.257 424 W CB -0.942 28.327 29.460 -0.319 0.000 1.120 424 W HN 0.760 nan 8.180 nan 0.000 0.551 425 D N 0.680 120.406 120.400 -1.125 0.000 2.363 425 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 425 D C 1.699 177.772 176.300 -0.378 0.000 1.020 425 D CA 0.515 53.923 54.000 -0.986 0.000 0.892 425 D CB -0.520 39.522 40.800 -1.263 0.000 0.900 425 D HN 0.300 nan 8.370 nan 0.000 0.531 426 M N 0.092 119.587 119.600 -0.175 0.000 2.491 426 M HA 0.225 4.705 4.480 -0.000 0.000 0.259 426 M C 0.931 177.355 176.300 0.206 0.000 1.163 426 M CA -0.112 55.210 55.300 0.036 0.000 1.109 426 M CB 0.805 33.463 32.600 0.096 0.000 1.353 426 M HN -0.055 nan 8.290 nan 0.000 0.500 427 A N 1.666 124.643 122.820 0.260 0.000 2.362 427 A HA 0.147 4.467 4.320 -0.000 0.000 0.276 427 A C 1.195 178.921 177.584 0.237 0.000 1.153 427 A CA -0.301 51.959 52.037 0.371 0.000 0.813 427 A CB 0.244 19.556 19.000 0.520 0.000 1.081 427 A HN 0.468 nan 8.150 nan 0.000 0.507 428 K N 1.210 121.708 120.400 0.164 0.000 2.362 428 K HA -0.204 4.116 4.320 -0.000 0.000 0.202 428 K C 0.377 176.880 176.600 -0.162 0.000 1.045 428 K CA 2.079 58.344 56.287 -0.037 0.000 0.936 428 K CB -0.121 32.303 32.500 -0.127 0.000 0.747 428 K HN 0.859 nan 8.250 nan 0.000 0.467 429 H N -2.599 116.581 119.070 0.183 0.000 3.622 429 H HA 0.169 4.725 4.556 -0.000 0.000 0.259 429 H C 0.941 176.413 175.328 0.239 0.000 1.145 429 H CA 0.729 56.883 56.048 0.177 0.000 1.178 429 H CB 1.821 31.672 29.762 0.148 0.000 1.542 429 H HN 0.432 nan 8.280 nan 0.000 0.586 430 G N 1.483 110.535 108.800 0.420 0.000 2.195 430 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.224 430 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.224 430 G C 0.820 176.039 174.900 0.531 0.000 0.990 430 G CA 0.543 45.942 45.100 0.499 0.000 0.639 430 G HN 0.561 nan 8.290 nan 0.000 0.514 431 T N -0.979 113.838 114.554 0.438 0.000 2.849 431 T HA 0.520 4.870 4.350 -0.000 0.000 0.276 431 T C 0.430 175.332 174.700 0.335 0.000 0.971 431 T CA 0.305 62.606 62.100 0.336 0.000 0.949 431 T CB 1.418 70.412 68.868 0.211 0.000 1.093 431 T HN 0.322 nan 8.240 nan 0.000 0.545 432 D N 0.814 121.226 120.400 0.021 0.000 3.085 432 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 432 D C -0.429 175.988 176.300 0.195 0.000 1.232 432 D CA -0.526 53.356 54.000 -0.196 0.000 0.913 432 D CB -0.565 39.784 40.800 -0.751 0.000 1.108 432 D HN 0.655 nan 8.370 nan 0.000 0.468 433 D N -0.001 120.562 120.400 0.270 0.000 2.362 433 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 433 D C 0.960 177.336 176.300 0.128 0.000 1.132 433 D CA -0.130 53.989 54.000 0.198 0.000 0.907 433 D CB 1.354 42.291 40.800 0.229 0.000 1.195 433 D HN 0.391 nan 8.370 nan 0.000 0.429 434 G N -0.727 108.119 108.800 0.076 0.000 2.354 434 G HA2 0.082 4.042 3.960 -0.000 0.000 0.582 434 G HA3 0.082 4.042 3.960 -0.000 0.000 0.582 434 G C -0.974 173.931 174.900 0.008 0.000 1.316 434 G CA -0.514 44.620 45.100 0.056 0.000 0.995 434 G HN 0.661 nan 8.290 nan 0.000 0.573 435 V N 0.586 120.521 119.914 0.035 0.000 2.356 435 V HA 0.363 4.483 4.120 -0.000 0.000 0.244 435 V C 0.641 176.812 176.094 0.129 0.000 1.120 435 V CA -0.098 62.228 62.300 0.044 0.000 1.181 435 V CB 0.037 31.912 31.823 0.086 0.000 1.244 435 V HN 0.726 nan 8.190 nan 0.000 0.487 436 V N 4.358 124.337 119.914 0.109 0.000 2.555 436 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 436 V C -0.503 175.773 176.094 0.302 0.000 1.038 436 V CA -0.703 61.728 62.300 0.217 0.000 0.887 436 V CB 2.483 34.429 31.823 0.204 0.000 0.991 436 V HN 0.892 nan 8.190 nan 0.000 0.434 437 W N 6.377 127.788 121.300 0.185 0.000 2.533 437 W HA 0.358 5.018 4.660 -0.000 0.000 0.291 437 W C 0.346 176.991 176.519 0.209 0.000 1.013 437 W CA -0.676 56.789 57.345 0.200 0.000 1.436 437 W CB 1.814 31.417 29.460 0.239 0.000 1.291 437 W HN 0.639 nan 8.180 nan 0.000 0.396 438 M N 1.962 121.624 119.600 0.103 0.000 2.202 438 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 438 M C 1.410 177.797 176.300 0.144 0.000 1.063 438 M CA 1.523 56.870 55.300 0.078 0.000 1.097 438 M CB -0.193 32.384 32.600 -0.039 0.000 1.382 438 M HN 0.262 nan 8.290 nan 0.000 0.413 439 N N -1.172 117.634 118.700 0.178 0.000 2.575 439 N HA -0.137 4.603 4.740 -0.000 0.000 0.192 439 N C 0.930 176.724 175.510 0.473 0.000 1.200 439 N CA 0.750 53.964 53.050 0.274 0.000 0.897 439 N CB 0.235 38.867 38.487 0.243 0.000 0.990 439 N HN 0.503 nan 8.380 nan 0.000 0.449 440 W N 0.258 121.727 121.300 0.283 0.000 4.545 440 W HA 0.255 4.915 4.660 -0.000 0.000 0.198 440 W C 1.311 177.886 176.519 0.093 0.000 1.012 440 W CA 0.407 57.865 57.345 0.188 0.000 1.903 440 W CB 0.205 29.784 29.460 0.198 0.000 0.746 440 W HN -0.338 nan 8.180 nan 0.000 0.948 441 K N 0.390 120.782 120.400 -0.013 0.000 2.435 441 K HA 0.463 4.783 4.320 -0.000 0.000 0.199 441 K C 0.744 177.295 176.600 -0.082 0.000 1.153 441 K CA 1.044 57.154 56.287 -0.295 0.000 0.974 441 K CB 1.214 33.455 32.500 -0.432 0.000 0.997 441 K HN 0.229 nan 8.250 nan 0.000 0.547 442 G N 0.563 109.388 108.800 0.042 0.000 2.466 442 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.316 442 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.316 442 G C 0.386 175.283 174.900 -0.005 0.000 1.270 442 G CA -0.090 45.022 45.100 0.019 0.000 0.982 442 G HN -0.051 nan 8.290 nan 0.000 0.506 443 S N -0.854 114.752 115.700 -0.157 0.000 2.425 443 S HA 0.081 4.551 4.470 -0.000 0.000 0.225 443 S C 0.816 175.090 174.600 -0.544 0.000 1.024 443 S CA 1.632 59.578 58.200 -0.424 0.000 0.951 443 S CB -0.056 62.674 63.200 -0.784 0.000 0.796 443 S HN 0.460 nan 8.310 nan 0.000 0.498 444 W N 1.223 122.436 121.300 -0.146 0.000 2.102 444 W HA 0.544 5.204 4.660 -0.000 0.000 0.357 444 W C -0.504 175.845 176.519 -0.283 0.000 0.717 444 W CA -0.741 56.280 57.345 -0.540 0.000 2.518 444 W CB -0.056 29.105 29.460 -0.499 0.000 2.010 444 W HN 0.118 nan 8.180 nan 0.000 0.672 445 Y N 0.760 121.098 120.300 0.063 0.000 2.358 445 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 445 Y C -0.395 175.682 175.900 0.294 0.000 1.123 445 Y CA -1.008 57.191 58.100 0.165 0.000 1.067 445 Y CB 1.469 39.950 38.460 0.035 0.000 1.230 445 Y HN -0.190 nan 8.280 nan 0.000 0.429 446 S N 6.582 122.220 115.700 -0.105 0.000 2.525 446 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 446 S C -0.387 174.179 174.600 -0.058 0.000 1.234 446 S CA -0.771 57.396 58.200 -0.054 0.000 1.058 446 S CB 0.250 63.383 63.200 -0.112 0.000 0.983 446 S HN 0.602 nan 8.310 nan 0.000 0.495 447 M N 4.027 123.716 119.600 0.149 0.000 2.250 447 M HA 0.327 4.807 4.480 -0.000 0.000 0.344 447 M C 1.361 177.713 176.300 0.087 0.000 1.150 447 M CA -0.076 55.356 55.300 0.220 0.000 1.147 447 M CB 0.522 33.270 32.600 0.247 0.000 1.498 447 M HN 0.818 nan 8.290 nan 0.000 0.461 448 R N 1.546 121.884 120.500 -0.270 0.000 2.090 448 R HA 0.028 4.367 4.340 -0.000 0.000 0.228 448 R C -0.024 176.178 176.300 -0.163 0.000 1.110 448 R CA 1.297 56.985 56.100 -0.686 0.000 0.973 448 R CB 0.555 29.971 30.300 -1.473 0.000 0.869 448 R HN 0.558 nan 8.270 nan 0.000 0.440 449 K N 0.087 120.421 120.400 -0.111 0.000 2.371 449 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 449 K C -1.499 175.084 176.600 -0.028 0.000 0.934 449 K CA -0.912 55.336 56.287 -0.064 0.000 0.798 449 K CB 2.245 34.680 32.500 -0.108 0.000 1.204 449 K HN -0.119 nan 8.250 nan 0.000 0.427 450 M N 1.757 121.334 119.600 -0.039 0.000 2.265 450 M HA 0.190 4.670 4.480 -0.000 0.000 0.262 450 M C -1.871 174.389 176.300 -0.066 0.000 1.026 450 M CA -0.218 55.051 55.300 -0.052 0.000 0.987 450 M CB 1.857 34.448 32.600 -0.015 0.000 1.937 450 M HN 0.566 nan 8.290 nan 0.000 0.481 451 S N 4.630 120.272 115.700 -0.096 0.000 2.536 451 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 451 S C -0.819 173.722 174.600 -0.098 0.000 1.101 451 S CA -0.917 57.228 58.200 -0.091 0.000 0.950 451 S CB 1.806 64.941 63.200 -0.107 0.000 1.056 451 S HN 0.771 nan 8.310 nan 0.000 0.481 452 M N 2.411 121.973 119.600 -0.064 0.000 2.190 452 M HA 0.491 4.971 4.480 -0.000 0.000 0.312 452 M C -0.934 175.324 176.300 -0.070 0.000 0.990 452 M CA -0.341 54.920 55.300 -0.065 0.000 0.927 452 M CB 2.152 34.768 32.600 0.028 0.000 1.571 452 M HN 0.652 nan 8.290 nan 0.000 0.427 453 K N 4.322 124.670 120.400 -0.086 0.000 2.378 453 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 453 K C -1.105 175.644 176.600 0.248 0.000 0.931 453 K CA -0.707 55.618 56.287 0.064 0.000 0.794 453 K CB 2.717 35.195 32.500 -0.037 0.000 1.181 453 K HN 0.692 nan 8.250 nan 0.000 0.425 454 I N -1.398 119.389 120.570 0.362 0.000 2.646 454 I HA 0.686 4.856 4.170 -0.000 0.000 0.299 454 I C -0.826 175.482 176.117 0.318 0.000 1.036 454 I CA -0.921 60.603 61.300 0.374 0.000 1.074 454 I CB 2.147 40.323 38.000 0.294 0.000 1.258 454 I HN 0.544 nan 8.210 nan 0.000 0.430 455 R N 4.073 124.685 120.500 0.187 0.000 2.594 455 R HA 0.480 4.820 4.340 -0.000 0.000 0.265 455 R C -3.022 173.289 176.300 0.018 0.000 1.070 455 R CA -1.535 54.518 56.100 -0.078 0.000 0.909 455 R CB 2.649 32.562 30.300 -0.646 0.000 1.243 455 R HN 0.394 nan 8.270 nan 0.000 0.455 456 P HA 0.011 nan 4.420 nan 0.000 0.264 456 P C -0.795 176.582 177.300 0.128 0.000 1.183 456 P CA 0.324 63.467 63.100 0.071 0.000 0.763 456 P CB 0.257 31.966 31.700 0.016 0.000 0.807 457 F N 5.318 125.300 119.950 0.052 0.000 2.592 457 F HA 0.286 4.813 4.527 -0.000 0.000 0.280 457 F C 0.716 176.627 175.800 0.186 0.000 1.083 457 F CA 0.172 58.221 58.000 0.082 0.000 1.365 457 F CB 0.149 39.198 39.000 0.081 0.000 1.100 457 F HN 0.295 nan 8.300 nan 0.000 0.633 458 F N 0.000 119.974 119.950 0.039 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 458 F CB 0.000 38.916 39.000 -0.140 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574