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 1rf0_1_B DATA FIRST_RESID 154 DATA SEQUENCE DETVNSNIPT NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI DATA SEQUENCE PVVSGKEcEE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ DATA SEQUENCE NRQDGSVDFG RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT DATA SEQUENCE RMGPTELLIE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL DATA SEQUENCE MDGASQLMGE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW DATA SEQUENCE YNRcHAANPN GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK DATA SEQUENCE IRPFFP 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.299 176.300 -0.001 0.000 2.045 154 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 154 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 155 E N 1.343 121.543 120.200 -0.001 0.000 1.998 155 E HA -0.078 4.265 4.350 -0.011 0.000 0.196 155 E C 1.403 178.002 176.600 -0.001 0.000 1.003 155 E CA 2.535 58.934 56.400 -0.001 0.000 0.829 155 E CB -0.361 29.339 29.700 -0.001 0.000 0.777 155 E HN 0.087 nan 8.360 nan 0.000 0.460 156 T N 0.078 114.631 114.554 -0.001 0.000 3.057 156 T HA 0.094 4.438 4.350 -0.011 0.000 0.254 156 T C 1.846 176.545 174.700 -0.001 0.000 1.094 156 T CA 0.532 62.631 62.100 -0.002 0.000 1.088 156 T CB 0.029 68.896 68.868 -0.002 0.000 0.934 156 T HN 0.002 nan 8.240 nan 0.000 0.497 157 V N 2.936 122.849 119.914 -0.001 0.000 2.324 157 V HA -0.242 3.872 4.120 -0.011 0.000 0.250 157 V C 1.745 177.839 176.094 -0.001 0.000 1.060 157 V CA 1.686 63.986 62.300 -0.001 0.000 1.042 157 V CB -0.731 31.091 31.823 -0.001 0.000 0.650 157 V HN 0.613 nan 8.190 nan 0.000 0.450 158 N N -0.579 118.121 118.700 -0.001 0.000 2.485 158 N HA -0.039 4.694 4.740 -0.011 0.000 0.199 158 N C 1.522 177.031 175.510 -0.001 0.000 1.236 158 N CA 0.630 53.679 53.050 -0.001 0.000 0.852 158 N CB 0.113 38.599 38.487 -0.001 0.000 1.018 158 N HN 0.419 nan 8.380 nan 0.000 0.457 159 S N -0.094 115.605 115.700 -0.001 0.000 2.613 159 S HA 0.155 4.619 4.470 -0.011 0.000 0.235 159 S C 1.298 175.897 174.600 -0.002 0.000 1.073 159 S CA -0.156 58.043 58.200 -0.001 0.000 0.899 159 S CB 0.147 63.346 63.200 -0.002 0.000 0.818 159 S HN 0.268 nan 8.310 nan 0.000 0.484 160 N N 1.252 119.951 118.700 -0.001 0.000 2.216 160 N HA 0.079 4.813 4.740 -0.011 0.000 0.183 160 N C 1.619 177.128 175.510 -0.001 0.000 1.017 160 N CA 1.350 54.399 53.050 -0.001 0.000 0.861 160 N CB -0.096 38.390 38.487 -0.001 0.000 0.986 160 N HN 0.372 nan 8.380 nan 0.000 0.428 161 I N 1.414 121.983 120.570 -0.001 0.000 2.142 161 I HA -0.170 3.993 4.170 -0.011 0.000 0.240 161 I C -0.849 175.268 176.117 -0.001 0.000 1.078 161 I CA 1.336 62.636 61.300 -0.001 0.000 1.343 161 I CB -1.191 36.809 38.000 -0.001 0.000 1.046 161 I HN 0.021 nan 8.210 nan 0.000 0.405 162 P HA -0.127 nan 4.420 nan 0.000 0.219 162 P C 1.533 178.832 177.300 -0.002 0.000 1.146 162 P CA 1.447 64.546 63.100 -0.002 0.000 0.808 162 P CB -0.094 31.605 31.700 -0.002 0.000 0.779 163 T N -1.523 113.030 114.554 -0.002 0.000 2.821 163 T HA -0.083 4.261 4.350 -0.011 0.000 0.267 163 T C 1.534 176.233 174.700 -0.002 0.000 1.046 163 T CA 1.284 63.383 62.100 -0.002 0.000 1.139 163 T CB -0.786 68.081 68.868 -0.002 0.000 0.871 163 T HN 0.312 nan 8.240 nan 0.000 0.454 164 N N 0.926 119.625 118.700 -0.001 0.000 2.250 164 N HA 0.107 4.841 4.740 -0.011 0.000 0.181 164 N C 1.633 177.142 175.510 -0.001 0.000 1.017 164 N CA 0.591 53.640 53.050 -0.001 0.000 0.866 164 N CB -0.152 38.334 38.487 -0.001 0.000 0.985 164 N HN 0.267 nan 8.380 nan 0.000 0.429 165 L N 1.381 122.603 121.223 -0.001 0.000 2.549 165 L HA -0.087 4.246 4.340 -0.011 0.000 0.230 165 L C 2.285 179.153 176.870 -0.002 0.000 1.162 165 L CA 0.813 55.652 54.840 -0.002 0.000 0.834 165 L CB -0.249 41.809 42.059 -0.001 0.000 0.947 165 L HN 0.329 nan 8.230 nan 0.000 0.452 166 R N -2.496 118.003 120.500 -0.002 0.000 2.342 166 R HA 0.105 4.439 4.340 -0.011 0.000 0.204 166 R C 1.785 178.083 176.300 -0.003 0.000 0.882 166 R CA 0.032 56.130 56.100 -0.003 0.000 1.041 166 R CB -0.269 30.029 30.300 -0.003 0.000 1.188 166 R HN -0.025 nan 8.270 nan 0.000 0.598 167 V N 1.863 121.775 119.914 -0.003 0.000 2.239 167 V HA -0.152 3.962 4.120 -0.011 0.000 0.242 167 V C 2.207 178.298 176.094 -0.004 0.000 1.038 167 V CA 1.431 63.728 62.300 -0.004 0.000 1.002 167 V CB -0.357 31.464 31.823 -0.003 0.000 0.641 167 V HN 0.088 nan 8.190 nan 0.000 0.449 168 L N -0.031 121.191 121.223 -0.003 0.000 2.013 168 L HA -0.203 4.130 4.340 -0.011 0.000 0.212 168 L C 2.526 179.394 176.870 -0.004 0.000 1.073 168 L CA 2.055 56.894 54.840 -0.003 0.000 0.753 168 L CB -0.995 41.063 42.059 -0.001 0.000 0.890 168 L HN 0.250 nan 8.230 nan 0.000 0.432 169 R N -1.165 119.333 120.500 -0.004 0.000 2.105 169 R HA -0.194 4.140 4.340 -0.011 0.000 0.239 169 R C 2.607 178.904 176.300 -0.005 0.000 1.135 169 R CA 1.610 57.708 56.100 -0.004 0.000 0.967 169 R CB -0.270 30.028 30.300 -0.004 0.000 0.861 169 R HN 0.357 nan 8.270 nan 0.000 0.442 170 S N -0.040 115.657 115.700 -0.005 0.000 2.355 170 S HA -0.066 4.397 4.470 -0.011 0.000 0.222 170 S C 1.881 176.477 174.600 -0.008 0.000 1.031 170 S CA 1.172 59.368 58.200 -0.006 0.000 0.993 170 S CB -0.133 63.064 63.200 -0.006 0.000 0.859 170 S HN 0.331 nan 8.310 nan 0.000 0.453 171 I N 1.386 121.952 120.570 -0.008 0.000 2.113 171 I HA -0.190 3.973 4.170 -0.011 0.000 0.238 171 I C 2.262 178.373 176.117 -0.010 0.000 1.070 171 I CA 1.227 62.521 61.300 -0.009 0.000 1.332 171 I CB -0.493 37.502 38.000 -0.009 0.000 1.044 171 I HN 0.289 nan 8.210 nan 0.000 0.402 172 L N 0.319 121.537 121.223 -0.008 0.000 2.129 172 L HA -0.234 4.099 4.340 -0.011 0.000 0.212 172 L C 2.310 179.175 176.870 -0.009 0.000 1.087 172 L CA 1.509 56.344 54.840 -0.008 0.000 0.757 172 L CB -0.537 41.518 42.059 -0.006 0.000 0.896 172 L HN 0.329 nan 8.230 nan 0.000 0.434 173 E N -0.841 119.354 120.200 -0.008 0.000 2.385 173 E HA -0.113 4.231 4.350 -0.011 0.000 0.194 173 E C 1.695 178.289 176.600 -0.010 0.000 1.013 173 E CA 0.089 56.484 56.400 -0.009 0.000 0.866 173 E CB 0.012 29.707 29.700 -0.008 0.000 0.832 173 E HN 0.452 nan 8.360 nan 0.000 0.500 174 N N 1.563 120.256 118.700 -0.011 0.000 2.148 174 N HA -0.103 4.631 4.740 -0.011 0.000 0.186 174 N C 1.942 177.443 175.510 -0.015 0.000 1.031 174 N CA 0.841 53.883 53.050 -0.013 0.000 0.848 174 N CB -0.022 38.458 38.487 -0.013 0.000 1.005 174 N HN 0.136 nan 8.380 nan 0.000 0.427 175 L N 1.003 122.216 121.223 -0.015 0.000 2.046 175 L HA -0.076 4.257 4.340 -0.011 0.000 0.208 175 L C 2.859 179.719 176.870 -0.016 0.000 1.077 175 L CA 0.946 55.775 54.840 -0.017 0.000 0.747 175 L CB -0.605 41.444 42.059 -0.017 0.000 0.896 175 L HN 0.235 nan 8.230 nan 0.000 0.432 176 R N 0.059 120.550 120.500 -0.014 0.000 2.152 176 R HA -0.132 4.202 4.340 -0.011 0.000 0.232 176 R C 2.095 178.386 176.300 -0.014 0.000 1.117 176 R CA 1.569 57.661 56.100 -0.013 0.000 0.981 176 R CB -0.070 30.224 30.300 -0.011 0.000 0.870 176 R HN 0.253 nan 8.270 nan 0.000 0.451 177 S N 0.251 115.942 115.700 -0.014 0.000 2.425 177 S HA 0.053 4.516 4.470 -0.011 0.000 0.225 177 S C 1.584 176.174 174.600 -0.017 0.000 1.024 177 S CA 0.546 58.737 58.200 -0.015 0.000 0.951 177 S CB 0.188 63.380 63.200 -0.014 0.000 0.796 177 S HN 0.349 nan 8.310 nan 0.000 0.498 178 K N 1.070 121.458 120.400 -0.019 0.000 2.097 178 K HA 0.040 4.354 4.320 -0.011 0.000 0.206 178 K C 1.807 178.393 176.600 -0.023 0.000 1.049 178 K CA 1.014 57.288 56.287 -0.021 0.000 0.933 178 K CB -0.263 32.223 32.500 -0.023 0.000 0.717 178 K HN 0.347 nan 8.250 nan 0.000 0.442 179 I N 0.977 121.534 120.570 -0.022 0.000 2.264 179 I HA -0.303 3.861 4.170 -0.011 0.000 0.248 179 I C 2.637 178.740 176.117 -0.023 0.000 1.111 179 I CA 1.106 62.393 61.300 -0.022 0.000 1.382 179 I CB -0.202 37.787 38.000 -0.019 0.000 1.060 179 I HN 0.197 nan 8.210 nan 0.000 0.418 180 Q N 1.628 121.416 119.800 -0.021 0.000 2.046 180 Q HA -0.222 4.112 4.340 -0.011 0.000 0.200 180 Q C 2.114 178.100 176.000 -0.024 0.000 0.975 180 Q CA 1.772 57.562 55.803 -0.021 0.000 0.836 180 Q CB -0.295 28.432 28.738 -0.018 0.000 0.896 180 Q HN 0.300 nan 8.270 nan 0.000 0.428 181 K N -0.268 120.118 120.400 -0.023 0.000 2.009 181 K HA -0.154 4.160 4.320 -0.011 0.000 0.210 181 K C 2.097 178.679 176.600 -0.029 0.000 1.049 181 K CA 1.532 57.804 56.287 -0.025 0.000 0.929 181 K CB -0.327 32.159 32.500 -0.023 0.000 0.714 181 K HN 0.309 nan 8.250 nan 0.000 0.440 182 L N 0.955 122.160 121.223 -0.030 0.000 1.989 182 L HA -0.207 4.127 4.340 -0.011 0.000 0.211 182 L C 2.426 179.274 176.870 -0.038 0.000 1.071 182 L CA 1.598 56.418 54.840 -0.034 0.000 0.749 182 L CB -0.566 41.473 42.059 -0.033 0.000 0.890 182 L HN 0.305 nan 8.230 nan 0.000 0.431 183 E N -0.589 119.590 120.200 -0.035 0.000 2.171 183 E HA -0.242 4.102 4.350 -0.011 0.000 0.197 183 E C 2.324 178.897 176.600 -0.045 0.000 0.997 183 E CA 1.464 57.842 56.400 -0.037 0.000 0.810 183 E CB -0.103 29.579 29.700 -0.031 0.000 0.738 183 E HN 0.337 nan 8.360 nan 0.000 0.467 184 S N 0.594 116.269 115.700 -0.043 0.000 2.357 184 S HA -0.145 4.318 4.470 -0.011 0.000 0.221 184 S C 1.418 175.979 174.600 -0.065 0.000 1.031 184 S CA 1.317 59.488 58.200 -0.048 0.000 0.982 184 S CB -0.115 63.062 63.200 -0.037 0.000 0.853 184 S HN 0.140 nan 8.310 nan 0.000 0.458 185 D N 0.738 121.103 120.400 -0.057 0.000 2.133 185 D HA -0.092 4.542 4.640 -0.011 0.000 0.195 185 D C 1.909 178.153 176.300 -0.093 0.000 0.997 185 D CA 1.145 55.106 54.000 -0.065 0.000 0.840 185 D CB -0.379 40.394 40.800 -0.046 0.000 0.947 185 D HN 0.253 nan 8.370 nan 0.000 0.452 186 V N 0.110 119.976 119.914 -0.080 0.000 2.515 186 V HA -0.178 3.936 4.120 -0.011 0.000 0.250 186 V C 2.276 178.300 176.094 -0.117 0.000 1.058 186 V CA 1.527 63.776 62.300 -0.086 0.000 1.064 186 V CB -0.316 31.470 31.823 -0.061 0.000 0.675 186 V HN 0.160 nan 8.190 nan 0.000 0.461 187 S N 0.042 115.671 115.700 -0.118 0.000 2.406 187 S HA -0.049 4.415 4.470 -0.011 0.000 0.228 187 S C 2.196 176.662 174.600 -0.222 0.000 1.020 187 S CA 1.164 59.284 58.200 -0.133 0.000 0.965 187 S CB -0.255 62.888 63.200 -0.095 0.000 0.798 187 S HN 0.643 nan 8.310 nan 0.000 0.488 188 A N 1.299 123.943 122.820 -0.293 0.000 1.873 188 A HA -0.126 4.188 4.320 -0.011 0.000 0.215 188 A C 2.116 179.083 177.584 -1.029 0.000 1.186 188 A CA 1.631 53.327 52.037 -0.568 0.000 0.616 188 A CB -0.759 17.990 19.000 -0.419 0.000 0.823 188 A HN 0.382 nan 8.150 nan 0.000 0.442 189 Q N -0.645 118.786 119.800 -0.615 0.000 2.096 189 Q HA -0.123 4.210 4.340 -0.011 0.000 0.204 189 Q C 2.020 177.867 176.000 -0.255 0.000 0.982 189 Q CA 1.798 57.365 55.803 -0.393 0.000 0.850 189 Q CB -0.401 28.261 28.738 -0.127 0.000 0.901 189 Q HN 0.573 nan 8.270 nan 0.000 0.422 190 M N -0.043 119.431 119.600 -0.209 0.000 2.149 190 M HA -0.175 4.299 4.480 -0.011 0.000 0.261 190 M C 1.794 178.030 176.300 -0.107 0.000 1.064 190 M CA 1.631 56.860 55.300 -0.118 0.000 1.102 190 M CB -0.591 31.950 32.600 -0.097 0.000 1.369 190 M HN 0.346 nan 8.290 nan 0.000 0.408 191 E N -0.780 119.304 120.200 -0.193 0.000 2.150 191 E HA -0.183 4.161 4.350 -0.011 0.000 0.193 191 E C 1.674 178.316 176.600 0.069 0.000 0.985 191 E CA 0.949 57.294 56.400 -0.092 0.000 0.814 191 E CB -0.016 29.606 29.700 -0.129 0.000 0.752 191 E HN 0.494 nan 8.360 nan 0.000 0.466 192 Y N -0.724 119.571 120.300 -0.009 0.000 2.509 192 Y HA -0.072 4.475 4.550 -0.006 0.000 0.293 192 Y C 1.975 177.871 175.900 -0.007 0.000 1.133 192 Y CA -0.355 57.739 58.100 -0.009 0.000 1.283 192 Y CB -0.594 37.860 38.460 -0.011 0.000 1.001 192 Y HN 0.120 nan 8.280 nan 0.000 0.555 193 C N -0.452 118.918 119.300 0.117 0.000 2.697 193 C HA 0.102 4.556 4.460 -0.011 0.000 0.267 193 C C 2.236 177.252 174.990 0.044 0.000 1.278 193 C CA -0.143 58.914 59.018 0.066 0.000 1.708 193 C CB -1.206 26.553 27.740 0.032 0.000 1.860 193 C HN 0.423 nan 8.230 nan 0.000 0.589 194 R N 1.263 121.793 120.500 0.050 0.000 2.316 194 R HA -0.012 4.322 4.340 -0.011 0.000 0.202 194 R C 0.543 176.863 176.300 0.034 0.000 1.029 194 R CA 0.903 57.023 56.100 0.034 0.000 1.018 194 R CB -0.062 30.259 30.300 0.034 0.000 0.888 194 R HN 0.680 nan 8.270 nan 0.000 0.471 195 T N -1.613 112.966 114.554 0.043 0.000 2.923 195 T HA 0.461 4.805 4.350 -0.011 0.000 0.311 195 T C -2.797 171.922 174.700 0.031 0.000 1.183 195 T CA -1.748 60.370 62.100 0.031 0.000 1.020 195 T CB 2.857 71.741 68.868 0.027 0.000 1.165 195 T HN -0.187 nan 8.240 nan 0.000 0.482 196 P HA 0.527 nan 4.420 nan 0.000 0.283 196 P C -0.074 177.233 177.300 0.011 0.000 1.278 196 P CA -0.601 62.510 63.100 0.018 0.000 0.834 196 P CB 0.809 32.518 31.700 0.014 0.000 1.150 197 C N -0.760 118.547 119.300 0.011 0.000 2.500 197 C HA 0.856 5.310 4.460 -0.011 0.000 0.367 197 C C 0.635 175.626 174.990 0.003 0.000 1.283 197 C CA -0.174 58.846 59.018 0.004 0.000 2.456 197 C CB 0.019 27.763 27.740 0.006 0.000 2.457 197 C HN 0.776 nan 8.230 nan 0.000 0.632 198 T N -1.073 113.480 114.554 -0.002 0.000 2.900 198 T HA 0.748 5.091 4.350 -0.011 0.000 0.303 198 T C -0.703 173.995 174.700 -0.004 0.000 1.142 198 T CA -0.357 61.742 62.100 -0.002 0.000 1.007 198 T CB 1.121 69.987 68.868 -0.004 0.000 1.156 198 T HN 2.007 nan 8.240 nan 0.000 0.490 199 V N -1.223 118.689 119.914 -0.003 0.000 2.962 199 V HA 0.908 5.021 4.120 -0.011 0.000 0.313 199 V C -0.467 175.624 176.094 -0.005 0.000 1.099 199 V CA -0.943 61.355 62.300 -0.004 0.000 0.971 199 V CB 2.042 33.867 31.823 0.002 0.000 1.028 199 V HN 1.003 nan 8.190 nan 0.000 0.430 200 S N 1.371 117.066 115.700 -0.008 0.000 2.542 200 S HA 0.391 4.855 4.470 -0.011 0.000 0.245 200 S C -0.493 174.106 174.600 -0.001 0.000 1.325 200 S CA -0.352 57.844 58.200 -0.007 0.000 1.176 200 S CB 0.547 63.739 63.200 -0.013 0.000 1.045 200 S HN 0.888 nan 8.310 nan 0.000 0.481 201 c N 3.950 122.555 118.600 0.007 0.000 2.185 201 c HA 0.369 4.933 4.570 -0.011 0.000 0.357 201 c C 0.664 174.763 174.090 0.015 0.000 1.053 201 c CA -1.616 54.725 56.329 0.019 0.000 1.552 201 c CB -1.621 40.901 42.510 0.021 0.000 1.679 201 c HN 0.672 nan 8.230 nan 0.000 0.453 202 N N 2.011 120.726 118.700 0.024 0.000 2.458 202 N HA 0.176 4.910 4.740 -0.011 0.000 0.258 202 N C -0.060 175.444 175.510 -0.010 0.000 1.219 202 N CA 0.367 53.424 53.050 0.012 0.000 0.902 202 N CB 0.837 39.338 38.487 0.024 0.000 1.076 202 N HN 0.576 nan 8.380 nan 0.000 0.455 203 I N 3.570 124.123 120.570 -0.029 0.000 2.496 203 I HA 0.124 4.287 4.170 -0.011 0.000 0.285 203 I C -1.579 174.484 176.117 -0.091 0.000 1.080 203 I CA -1.503 59.761 61.300 -0.060 0.000 1.404 203 I CB 0.374 38.351 38.000 -0.039 0.000 1.403 203 I HN 0.230 nan 8.210 nan 0.000 0.539 204 P HA 0.041 nan 4.420 nan 0.000 0.270 204 P C 0.700 177.949 177.300 -0.083 0.000 1.223 204 P CA -0.342 62.642 63.100 -0.194 0.000 0.785 204 P CB 0.814 32.262 31.700 -0.421 0.000 0.923 205 V N 1.278 121.159 119.914 -0.055 0.000 2.300 205 V HA -0.074 4.039 4.120 -0.011 0.000 0.241 205 V C 1.315 177.413 176.094 0.006 0.000 1.034 205 V CA 0.766 63.053 62.300 -0.022 0.000 1.021 205 V CB -0.423 31.387 31.823 -0.022 0.000 0.662 205 V HN 0.405 nan 8.190 nan 0.000 0.458 206 V N 1.262 121.193 119.914 0.030 0.000 2.617 206 V HA 0.291 4.404 4.120 -0.011 0.000 0.304 206 V C 0.149 176.293 176.094 0.084 0.000 1.040 206 V CA 1.195 63.526 62.300 0.051 0.000 1.149 206 V CB 0.854 32.718 31.823 0.067 0.000 0.914 206 V HN 0.538 nan 8.190 nan 0.000 0.487 207 S N 3.637 119.352 115.700 0.026 0.000 2.671 207 S HA 0.987 5.451 4.470 -0.011 0.000 0.277 207 S C -0.392 174.186 174.600 -0.038 0.000 1.165 207 S CA 0.117 58.322 58.200 0.008 0.000 0.822 207 S CB 1.779 64.980 63.200 0.001 0.000 1.150 207 S HN 1.734 nan 8.310 nan 0.000 0.479 208 G N 0.830 109.592 108.800 -0.062 0.000 2.340 208 G HA2 0.277 4.231 3.960 -0.011 0.000 0.299 208 G HA3 0.277 4.231 3.960 -0.011 0.000 0.299 208 G C -0.501 174.345 174.900 -0.089 0.000 1.291 208 G CA -0.474 44.584 45.100 -0.070 0.000 0.841 208 G HN 0.612 nan 8.290 nan 0.000 0.500 209 K N -0.038 120.317 120.400 -0.076 0.000 2.103 209 K HA 0.024 4.338 4.320 -0.011 0.000 0.207 209 K C 0.431 176.973 176.600 -0.097 0.000 1.048 209 K CA 2.079 58.319 56.287 -0.079 0.000 0.930 209 K CB -0.109 32.362 32.500 -0.048 0.000 0.716 209 K HN 0.618 nan 8.250 nan 0.000 0.444 210 E N -2.786 117.358 120.200 -0.094 0.000 2.422 210 E HA 0.140 4.484 4.350 -0.011 0.000 0.280 210 E C 0.187 176.717 176.600 -0.117 0.000 1.091 210 E CA -0.680 55.665 56.400 -0.092 0.000 0.849 210 E CB -0.106 29.561 29.700 -0.054 0.000 1.353 210 E HN -0.125 nan 8.360 nan 0.000 0.449 211 c N 0.039 118.567 118.600 -0.121 0.000 2.398 211 c HA -0.166 4.397 4.570 -0.011 0.000 0.279 211 c C 2.272 176.253 174.090 -0.181 0.000 1.250 211 c CA 1.690 57.907 56.329 -0.187 0.000 1.786 211 c CB -0.931 41.503 42.510 -0.126 0.000 2.018 211 c HN 0.929 nan 8.230 nan 0.000 0.494 212 E N 1.524 121.646 120.200 -0.131 0.000 2.051 212 E HA -0.214 4.129 4.350 -0.011 0.000 0.192 212 E C 2.011 178.566 176.600 -0.075 0.000 0.991 212 E CA 1.895 58.234 56.400 -0.102 0.000 0.799 212 E CB -0.519 29.149 29.700 -0.054 0.000 0.748 212 E HN 0.702 nan 8.360 nan 0.000 0.449 213 E N -0.267 119.893 120.200 -0.068 0.000 2.150 213 E HA -0.135 4.209 4.350 -0.011 0.000 0.193 213 E C 2.133 178.673 176.600 -0.100 0.000 0.985 213 E CA 1.162 57.525 56.400 -0.061 0.000 0.814 213 E CB -0.155 29.515 29.700 -0.050 0.000 0.752 213 E HN 0.411 nan 8.360 nan 0.000 0.466 214 I N 0.992 121.468 120.570 -0.156 0.000 2.202 214 I HA -0.245 3.919 4.170 -0.011 0.000 0.242 214 I C 2.614 178.612 176.117 -0.199 0.000 1.091 214 I CA 0.872 62.046 61.300 -0.209 0.000 1.368 214 I CB -0.195 37.571 38.000 -0.389 0.000 1.058 214 I HN 0.272 nan 8.210 nan 0.000 0.410 215 I N 0.716 121.162 120.570 -0.207 0.000 2.454 215 I HA -0.266 3.897 4.170 -0.011 0.000 0.254 215 I C 2.496 178.549 176.117 -0.105 0.000 1.156 215 I CA 1.314 62.522 61.300 -0.154 0.000 1.433 215 I CB -0.161 37.755 38.000 -0.139 0.000 1.082 215 I HN 0.161 nan 8.210 nan 0.000 0.432 216 R N 0.465 120.906 120.500 -0.099 0.000 2.280 216 R HA -0.042 4.292 4.340 -0.011 0.000 0.207 216 R C 1.314 177.570 176.300 -0.073 0.000 1.043 216 R CA 0.581 56.630 56.100 -0.085 0.000 1.006 216 R CB 0.085 30.334 30.300 -0.085 0.000 0.885 216 R HN 0.356 nan 8.270 nan 0.000 0.467 217 K N -1.039 119.318 120.400 -0.072 0.000 2.373 217 K HA 0.156 4.470 4.320 -0.011 0.000 0.202 217 K C 0.665 177.238 176.600 -0.044 0.000 1.025 217 K CA 0.466 56.721 56.287 -0.055 0.000 1.115 217 K CB 1.465 33.934 32.500 -0.051 0.000 0.858 217 K HN 0.274 nan 8.250 nan 0.000 0.525 218 G N 0.933 109.704 108.800 -0.049 0.000 2.253 218 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.209 218 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.209 218 G C 0.450 175.338 174.900 -0.020 0.000 0.997 218 G CA -0.404 44.677 45.100 -0.032 0.000 0.640 218 G HN 0.378 nan 8.290 nan 0.000 0.496 219 G N 1.351 110.133 108.800 -0.029 0.000 2.428 219 G HA2 0.456 4.410 3.960 -0.011 0.000 0.290 219 G HA3 0.456 4.410 3.960 -0.011 0.000 0.290 219 G C 0.721 175.602 174.900 -0.031 0.000 0.996 219 G CA 0.748 45.855 45.100 0.013 0.000 1.406 219 G HN 0.814 nan 8.290 nan 0.000 0.445 220 E N 1.022 121.232 120.200 0.017 0.000 2.526 220 E HA 0.038 4.382 4.350 -0.011 0.000 0.208 220 E C 0.454 177.073 176.600 0.032 0.000 0.997 220 E CA -0.252 56.151 56.400 0.004 0.000 0.961 220 E CB 0.303 30.001 29.700 -0.003 0.000 1.030 220 E HN 0.419 nan 8.360 nan 0.000 0.483 221 T N -0.736 113.859 114.554 0.068 0.000 2.797 221 T HA 0.409 4.752 4.350 -0.011 0.000 0.279 221 T C -0.003 174.761 174.700 0.106 0.000 0.991 221 T CA -0.776 61.358 62.100 0.057 0.000 0.979 221 T CB 1.755 70.609 68.868 -0.022 0.000 0.943 221 T HN -0.099 nan 8.240 nan 0.000 0.444 222 S N 3.558 119.315 115.700 0.094 0.000 2.465 222 S HA 0.393 4.857 4.470 -0.011 0.000 0.280 222 S C 0.278 174.876 174.600 -0.004 0.000 1.232 222 S CA -0.573 57.668 58.200 0.068 0.000 1.066 222 S CB -0.350 62.959 63.200 0.182 0.000 0.929 222 S HN 0.927 nan 8.310 nan 0.000 0.494 223 E N 2.243 122.287 120.200 -0.260 0.000 2.281 223 E HA 0.336 4.679 4.350 -0.011 0.000 0.255 223 E C -1.037 175.288 176.600 -0.458 0.000 1.229 223 E CA -1.069 55.148 56.400 -0.305 0.000 0.908 223 E CB 0.645 30.253 29.700 -0.153 0.000 1.670 223 E HN 0.433 nan 8.360 nan 0.000 0.480 224 M N 1.593 121.080 119.600 -0.189 0.000 2.162 224 M HA 0.360 4.834 4.480 -0.011 0.000 0.356 224 M C -1.812 174.357 176.300 -0.219 0.000 1.303 224 M CA -0.194 55.060 55.300 -0.077 0.000 1.116 224 M CB 0.166 32.785 32.600 0.033 0.000 1.632 224 M HN 0.571 nan 8.290 nan 0.000 0.469 225 Y N 3.438 123.676 120.300 -0.103 0.000 2.633 225 Y HA 0.599 5.143 4.550 -0.011 0.000 0.339 225 Y C -0.853 174.996 175.900 -0.084 0.000 1.045 225 Y CA -0.989 57.054 58.100 -0.096 0.000 1.098 225 Y CB 1.403 39.795 38.460 -0.114 0.000 1.296 225 Y HN 0.610 nan 8.280 nan 0.000 0.494 226 L N 3.853 125.129 121.223 0.088 0.000 2.307 226 L HA 0.703 5.037 4.340 -0.011 0.000 0.284 226 L C -0.769 176.057 176.870 -0.074 0.000 1.023 226 L CA -0.851 53.980 54.840 -0.015 0.000 0.810 226 L CB 0.711 42.758 42.059 -0.019 0.000 1.231 226 L HN 0.540 nan 8.230 nan 0.000 0.423 227 I N 1.490 121.925 120.570 -0.225 0.000 2.686 227 I HA 0.576 4.740 4.170 -0.011 0.000 0.295 227 I C -1.188 174.678 176.117 -0.419 0.000 1.114 227 I CA -0.757 60.368 61.300 -0.292 0.000 1.038 227 I CB 2.168 39.984 38.000 -0.306 0.000 1.238 227 I HN 0.745 nan 8.210 nan 0.000 0.420 228 Q N 5.947 125.597 119.800 -0.249 0.000 2.558 228 Q HA 0.481 4.814 4.340 -0.011 0.000 0.252 228 Q C -2.311 173.617 176.000 -0.119 0.000 1.015 228 Q CA -1.688 54.007 55.803 -0.179 0.000 0.720 228 Q CB 1.867 30.550 28.738 -0.092 0.000 1.215 228 Q HN 0.515 nan 8.270 nan 0.000 0.500 229 P HA -0.076 nan 4.420 nan 0.000 0.220 229 P C -0.649 176.647 177.300 -0.007 0.000 1.148 229 P CA 1.175 64.253 63.100 -0.036 0.000 0.803 229 P CB 0.286 32.002 31.700 0.027 0.000 0.782 230 D N -2.900 117.504 120.400 0.006 0.000 2.886 230 D HA 0.098 4.732 4.640 -0.011 0.000 0.216 230 D C 0.515 176.824 176.300 0.015 0.000 1.256 230 D CA -0.496 53.512 54.000 0.014 0.000 0.844 230 D CB 0.564 41.380 40.800 0.028 0.000 1.669 230 D HN -0.260 nan 8.370 nan 0.000 0.513 231 S N 1.228 116.933 115.700 0.009 0.000 2.571 231 S HA -0.099 4.364 4.470 -0.011 0.000 0.245 231 S C 1.312 175.922 174.600 0.018 0.000 0.976 231 S CA 0.872 59.078 58.200 0.009 0.000 0.954 231 S CB -0.275 62.927 63.200 0.004 0.000 0.756 231 S HN 0.326 nan 8.310 nan 0.000 0.535 232 S N 0.935 116.650 115.700 0.025 0.000 2.336 232 S HA 0.146 4.610 4.470 -0.011 0.000 0.216 232 S C 0.872 175.495 174.600 0.038 0.000 1.032 232 S CA 0.364 58.582 58.200 0.030 0.000 0.973 232 S CB -0.244 62.976 63.200 0.032 0.000 0.888 232 S HN 0.420 nan 8.310 nan 0.000 0.455 233 V N 4.252 124.198 119.914 0.053 0.000 2.785 233 V HA 0.203 4.317 4.120 -0.011 0.000 0.300 233 V C 0.340 176.479 176.094 0.075 0.000 1.062 233 V CA -1.033 61.308 62.300 0.068 0.000 1.029 233 V CB 1.008 32.886 31.823 0.092 0.000 1.024 233 V HN 0.431 nan 8.190 nan 0.000 0.477 234 K N 3.139 123.584 120.400 0.075 0.000 2.380 234 K HA 0.235 4.549 4.320 -0.011 0.000 0.267 234 K C -2.646 174.013 176.600 0.099 0.000 0.990 234 K CA -1.118 55.209 56.287 0.067 0.000 0.946 234 K CB -0.242 32.292 32.500 0.058 0.000 0.937 234 K HN 0.309 nan 8.250 nan 0.000 0.491 235 P HA -0.002 nan 4.420 nan 0.000 0.269 235 P C -1.355 175.976 177.300 0.052 0.000 1.209 235 P CA 0.152 63.236 63.100 -0.028 0.000 0.776 235 P CB 0.099 31.768 31.700 -0.052 0.000 0.876 236 Y N -1.146 119.148 120.300 -0.010 0.000 2.581 236 Y HA 0.646 5.190 4.550 -0.010 0.000 0.345 236 Y C -0.069 175.820 175.900 -0.020 0.000 1.036 236 Y CA -1.693 56.394 58.100 -0.020 0.000 1.042 236 Y CB 1.155 39.596 38.460 -0.030 0.000 1.289 236 Y HN 0.122 nan 8.280 nan 0.000 0.471 237 R N 1.373 121.977 120.500 0.174 0.000 2.539 237 R HA 0.689 5.023 4.340 -0.011 0.000 0.275 237 R C -1.211 175.165 176.300 0.126 0.000 1.077 237 R CA -0.695 55.454 56.100 0.081 0.000 1.097 237 R CB 1.418 31.731 30.300 0.021 0.000 1.018 237 R HN 0.637 nan 8.270 nan 0.000 0.483 238 V N 1.907 121.874 119.914 0.087 0.000 3.242 238 V HA 0.214 4.328 4.120 -0.011 0.000 0.298 238 V C -1.859 174.349 176.094 0.191 0.000 1.352 238 V CA -0.844 61.540 62.300 0.140 0.000 1.052 238 V CB 2.390 34.321 31.823 0.180 0.000 1.101 238 V HN 0.685 nan 8.190 nan 0.000 0.446 239 Y N 2.395 122.819 120.300 0.206 0.000 2.341 239 Y HA 0.621 5.165 4.550 -0.010 0.000 0.337 239 Y C -0.124 175.917 175.900 0.235 0.000 1.014 239 Y CA -0.347 57.896 58.100 0.238 0.000 1.111 239 Y CB 1.356 39.990 38.460 0.289 0.000 1.194 239 Y HN 0.675 nan 8.280 nan 0.000 0.462 240 c N 5.857 124.279 118.600 -0.297 0.000 2.303 240 c HA 0.256 4.820 4.570 -0.011 0.000 0.326 240 c C -0.406 173.626 174.090 -0.097 0.000 1.285 240 c CA -0.909 55.349 56.329 -0.117 0.000 1.675 240 c CB 0.269 42.629 42.510 -0.250 0.000 2.289 240 c HN 0.732 nan 8.230 nan 0.000 0.512 241 D N 3.892 124.400 120.400 0.180 0.000 2.396 241 D HA 0.241 4.874 4.640 -0.011 0.000 0.225 241 D C 0.402 176.831 176.300 0.216 0.000 1.121 241 D CA -0.226 53.934 54.000 0.266 0.000 0.853 241 D CB 0.873 41.861 40.800 0.313 0.000 1.043 241 D HN 0.393 nan 8.370 nan 0.000 0.500 242 M N 2.990 122.669 119.600 0.132 0.000 2.371 242 M HA 0.120 4.594 4.480 -0.011 0.000 0.246 242 M C 0.453 176.819 176.300 0.110 0.000 1.103 242 M CA 0.172 55.522 55.300 0.084 0.000 1.010 242 M CB -0.557 32.054 32.600 0.018 0.000 1.457 242 M HN 0.272 nan 8.290 nan 0.000 0.486 243 N N -0.132 118.654 118.700 0.143 0.000 2.545 243 N HA 0.027 4.761 4.740 -0.011 0.000 0.190 243 N C 0.062 175.658 175.510 0.143 0.000 1.043 243 N CA 0.313 53.435 53.050 0.119 0.000 0.879 243 N CB 0.011 38.553 38.487 0.092 0.000 1.210 243 N HN 0.067 nan 8.380 nan 0.000 0.437 244 T N 2.642 117.289 114.554 0.155 0.000 2.822 244 T HA -0.029 4.315 4.350 -0.011 0.000 0.288 244 T C -0.352 174.516 174.700 0.279 0.000 0.991 244 T CA 0.367 62.535 62.100 0.115 0.000 1.176 244 T CB -0.193 68.651 68.868 -0.040 0.000 0.951 244 T HN 0.232 nan 8.240 nan 0.000 0.526 245 E N 3.658 123.985 120.200 0.212 0.000 2.272 245 E HA -0.321 4.023 4.350 -0.011 0.000 0.160 245 E C 0.462 177.260 176.600 0.329 0.000 1.627 245 E CA -0.005 56.567 56.400 0.287 0.000 0.641 245 E CB -1.102 28.821 29.700 0.373 0.000 1.060 245 E HN 0.753 nan 8.360 nan 0.000 0.324 246 N N -1.668 117.141 118.700 0.182 0.000 2.900 246 N HA -0.248 4.486 4.740 -0.011 0.000 0.240 246 N C 0.680 176.230 175.510 0.067 0.000 0.953 246 N CA 1.746 54.856 53.050 0.099 0.000 0.950 246 N CB -1.588 36.934 38.487 0.058 0.000 1.102 246 N HN 0.965 nan 8.380 nan 0.000 0.593 247 G N -0.934 107.966 108.800 0.168 0.000 2.749 247 G HA2 0.228 4.181 3.960 -0.011 0.000 0.242 247 G HA3 0.228 4.181 3.960 -0.011 0.000 0.242 247 G C 0.761 175.569 174.900 -0.154 0.000 1.364 247 G CA 1.120 46.291 45.100 0.119 0.000 0.888 247 G HN 1.474 nan 8.290 nan 0.000 0.566 248 G N -2.677 106.044 108.800 -0.132 0.000 2.132 248 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.228 248 G HA3 -0.127 3.826 3.960 -0.011 0.000 0.228 248 G C 0.192 174.917 174.900 -0.292 0.000 1.000 248 G CA 0.890 45.846 45.100 -0.240 0.000 0.693 248 G HN 1.487 nan 8.290 nan 0.000 0.515 249 W N 0.637 121.941 121.300 0.007 0.000 2.361 249 W HA 0.608 5.262 4.660 -0.010 0.000 0.309 249 W C 0.509 177.051 176.519 0.038 0.000 1.122 249 W CA -0.633 56.731 57.345 0.031 0.000 1.208 249 W CB 1.350 30.834 29.460 0.041 0.000 1.246 249 W HN 0.048 nan 8.180 nan 0.000 0.490 250 T N 3.132 117.856 114.554 0.283 0.000 2.771 250 T HA 0.276 4.620 4.350 -0.011 0.000 0.291 250 T C -0.162 174.689 174.700 0.251 0.000 0.954 250 T CA -0.571 61.659 62.100 0.216 0.000 1.045 250 T CB 0.747 69.705 68.868 0.150 0.000 0.917 250 T HN 0.073 nan 8.240 nan 0.000 0.484 251 V N 6.016 126.093 119.914 0.272 0.000 2.427 251 V HA 0.183 4.297 4.120 -0.011 0.000 0.268 251 V C 1.408 177.566 176.094 0.108 0.000 1.046 251 V CA -0.072 62.340 62.300 0.188 0.000 0.970 251 V CB 0.252 32.220 31.823 0.242 0.000 1.001 251 V HN 0.891 nan 8.190 nan 0.000 0.476 252 I N 1.062 121.613 120.570 -0.031 0.000 3.854 252 I HA 0.378 4.542 4.170 -0.011 0.000 0.312 252 I C 0.596 176.472 176.117 -0.402 0.000 1.273 252 I CA 0.563 61.759 61.300 -0.173 0.000 1.298 252 I CB 0.464 38.374 38.000 -0.150 0.000 1.071 252 I HN 0.545 nan 8.210 nan 0.000 0.428 253 Q N 2.093 121.713 119.800 -0.300 0.000 2.320 253 Q HA 0.392 4.725 4.340 -0.011 0.000 0.272 253 Q C -2.061 173.802 176.000 -0.228 0.000 1.023 253 Q CA -0.428 55.272 55.803 -0.172 0.000 0.855 253 Q CB 2.686 31.556 28.738 0.220 0.000 1.367 253 Q HN 0.398 nan 8.270 nan 0.000 0.406 254 N N 1.982 120.548 118.700 -0.223 0.000 2.503 254 N HA 0.398 5.132 4.740 -0.011 0.000 0.287 254 N C -1.889 173.549 175.510 -0.120 0.000 1.096 254 N CA -0.336 52.595 53.050 -0.198 0.000 0.936 254 N CB 1.145 39.468 38.487 -0.274 0.000 1.570 254 N HN 0.415 nan 8.380 nan 0.000 0.504 255 R N 2.171 122.575 120.500 -0.161 0.000 2.599 255 R HA 0.428 4.762 4.340 -0.011 0.000 0.295 255 R C -0.028 176.190 176.300 -0.137 0.000 0.963 255 R CA -0.396 55.594 56.100 -0.183 0.000 0.883 255 R CB 1.520 31.690 30.300 -0.217 0.000 1.171 255 R HN 0.893 nan 8.270 nan 0.000 0.450 256 Q N -0.373 119.311 119.800 -0.193 0.000 1.793 256 Q HA 0.072 4.406 4.340 -0.011 0.000 0.186 256 Q C -0.611 175.254 176.000 -0.226 0.000 0.714 256 Q CA 0.189 55.894 55.803 -0.163 0.000 0.808 256 Q CB 0.604 29.262 28.738 -0.132 0.000 1.211 256 Q HN 0.530 nan 8.270 nan 0.000 0.402 257 D N -0.990 119.120 120.400 -0.485 0.000 2.489 257 D HA 0.151 4.785 4.640 -0.011 0.000 0.343 257 D C 0.959 176.903 176.300 -0.594 0.000 1.295 257 D CA 0.449 54.226 54.000 -0.371 0.000 0.908 257 D CB -0.040 40.733 40.800 -0.046 0.000 1.382 257 D HN 0.348 nan 8.370 nan 0.000 0.468 258 G N 0.899 109.054 108.800 -1.075 0.000 2.198 258 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.260 258 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.260 258 G C 1.036 175.876 174.900 -0.100 0.000 1.025 258 G CA 0.872 45.646 45.100 -0.544 0.000 0.769 258 G HN 0.886 nan 8.290 nan 0.000 0.507 259 S N -2.226 113.434 115.700 -0.066 0.000 2.561 259 S HA 0.445 4.909 4.470 -0.011 0.000 0.225 259 S C 0.710 175.350 174.600 0.067 0.000 0.977 259 S CA 0.729 58.941 58.200 0.019 0.000 0.926 259 S CB 0.841 64.053 63.200 0.021 0.000 0.769 259 S HN 0.922 nan 8.310 nan 0.000 0.533 260 V N 2.116 122.105 119.914 0.126 0.000 2.656 260 V HA 0.387 4.500 4.120 -0.011 0.000 0.307 260 V C -0.761 175.461 176.094 0.213 0.000 1.051 260 V CA -1.119 61.283 62.300 0.170 0.000 0.893 260 V CB 1.854 33.826 31.823 0.248 0.000 0.999 260 V HN 0.200 nan 8.190 nan 0.000 0.426 261 D N 2.114 122.547 120.400 0.055 0.000 2.417 261 D HA 0.158 4.791 4.640 -0.011 0.000 0.250 261 D C -0.002 176.234 176.300 -0.107 0.000 1.166 261 D CA 0.374 54.379 54.000 0.009 0.000 0.881 261 D CB 0.913 41.660 40.800 -0.089 0.000 1.164 261 D HN 0.393 nan 8.370 nan 0.000 0.467 262 F N 1.063 120.991 119.950 -0.036 0.000 2.706 262 F HA 0.290 4.810 4.527 -0.011 0.000 0.308 262 F C 1.795 177.617 175.800 0.037 0.000 1.095 262 F CA -0.251 57.758 58.000 0.016 0.000 1.244 262 F CB 0.862 39.974 39.000 0.186 0.000 1.063 262 F HN 0.458 nan 8.300 nan 0.000 0.582 263 G N 1.956 110.850 108.800 0.156 0.000 2.915 263 G HA2 0.405 4.359 3.960 -0.011 0.000 0.298 263 G HA3 0.405 4.359 3.960 -0.011 0.000 0.298 263 G C 0.065 175.103 174.900 0.231 0.000 0.837 263 G CA -0.268 44.972 45.100 0.234 0.000 1.752 263 G HN 0.090 nan 8.290 nan 0.000 0.526 264 R N 0.712 121.314 120.500 0.171 0.000 2.873 264 R HA 0.447 4.781 4.340 -0.011 0.000 0.264 264 R C 0.144 176.470 176.300 0.043 0.000 1.026 264 R CA -0.916 55.188 56.100 0.006 0.000 1.002 264 R CB 2.085 32.095 30.300 -0.482 0.000 1.174 264 R HN 0.260 nan 8.270 nan 0.000 0.488 265 K N 0.487 120.815 120.400 -0.119 0.000 2.118 265 K HA -0.022 4.292 4.320 -0.011 0.000 0.240 265 K C 0.874 177.565 176.600 0.151 0.000 1.035 265 K CA -0.385 55.798 56.287 -0.173 0.000 0.899 265 K CB 0.519 32.926 32.500 -0.156 0.000 1.085 265 K HN 0.560 nan 8.250 nan 0.000 0.498 266 W N 1.827 123.141 121.300 0.023 0.000 2.304 266 W HA -0.304 4.349 4.660 -0.011 0.000 0.315 266 W C 1.221 177.858 176.519 0.196 0.000 1.233 266 W CA 2.317 59.759 57.345 0.161 0.000 1.261 266 W CB -0.206 29.321 29.460 0.112 0.000 1.150 266 W HN 0.763 nan 8.180 nan 0.000 0.494 267 D N -0.728 119.845 120.400 0.290 0.000 2.117 267 D HA -0.152 4.482 4.640 -0.011 0.000 0.197 267 D C -0.835 175.516 176.300 0.084 0.000 0.987 267 D CA 1.847 55.955 54.000 0.180 0.000 0.829 267 D CB -1.070 39.836 40.800 0.177 0.000 0.961 267 D HN 0.039 nan 8.370 nan 0.000 0.460 268 P HA -0.095 nan 4.420 nan 0.000 0.219 268 P C 0.616 178.014 177.300 0.162 0.000 1.150 268 P CA 0.901 64.050 63.100 0.081 0.000 0.814 268 P CB -0.029 31.641 31.700 -0.050 0.000 0.787 269 Y N 0.021 120.376 120.300 0.093 0.000 2.439 269 Y HA -0.076 4.467 4.550 -0.011 0.000 0.292 269 Y C 2.362 178.168 175.900 -0.156 0.000 1.130 269 Y CA 1.181 59.303 58.100 0.036 0.000 1.254 269 Y CB -0.305 38.087 38.460 -0.114 0.000 1.000 269 Y HN -0.115 nan 8.280 nan 0.000 0.554 270 K N -0.057 120.275 120.400 -0.114 0.000 2.021 270 K HA -0.141 4.173 4.320 -0.011 0.000 0.205 270 K C 1.748 178.289 176.600 -0.099 0.000 1.047 270 K CA 1.446 57.618 56.287 -0.191 0.000 0.943 270 K CB 0.053 32.508 32.500 -0.076 0.000 0.725 270 K HN 0.242 nan 8.250 nan 0.000 0.439 271 Q N -0.009 119.772 119.800 -0.031 0.000 2.331 271 Q HA 0.152 4.485 4.340 -0.011 0.000 0.203 271 Q C 0.690 176.640 176.000 -0.084 0.000 0.944 271 Q CA 0.829 56.603 55.803 -0.048 0.000 0.892 271 Q CB 0.567 29.300 28.738 -0.009 0.000 0.983 271 Q HN 0.455 nan 8.270 nan 0.000 0.482 272 G N 1.644 110.426 108.800 -0.031 0.000 2.629 272 G HA2 0.040 3.993 3.960 -0.011 0.000 0.686 272 G HA3 0.040 3.993 3.960 -0.011 0.000 0.686 272 G C -0.796 174.081 174.900 -0.038 0.000 1.232 272 G CA -0.476 44.548 45.100 -0.127 0.000 0.803 272 G HN 0.315 nan 8.290 nan 0.000 0.638 273 F N -1.449 118.462 119.950 -0.065 0.000 2.773 273 F HA 0.927 5.448 4.527 -0.009 0.000 0.314 273 F C 0.660 176.414 175.800 -0.078 0.000 1.160 273 F CA -0.076 57.854 58.000 -0.117 0.000 0.920 273 F CB 0.987 39.853 39.000 -0.222 0.000 1.323 273 F HN 2.563 nan 8.300 nan 0.000 0.457 274 G N 1.294 110.231 108.800 0.228 0.000 2.582 274 G HA2 0.046 4.000 3.960 -0.011 0.000 0.222 274 G HA3 0.046 4.000 3.960 -0.011 0.000 0.222 274 G C -2.091 172.863 174.900 0.089 0.000 1.311 274 G CA -0.748 44.459 45.100 0.177 0.000 0.915 274 G HN 1.018 nan 8.290 nan 0.000 0.528 275 N N 0.029 118.797 118.700 0.114 0.000 2.392 275 N HA 0.441 5.174 4.740 -0.011 0.000 0.283 275 N C 1.238 176.740 175.510 -0.014 0.000 1.003 275 N CA -0.185 52.885 53.050 0.034 0.000 0.892 275 N CB 2.128 40.649 38.487 0.057 0.000 1.193 275 N HN 0.372 nan 8.380 nan 0.000 0.487 276 V N 0.760 120.535 119.914 -0.231 0.000 2.346 276 V HA 0.069 4.183 4.120 -0.011 0.000 0.244 276 V C 0.946 177.029 176.094 -0.018 0.000 1.037 276 V CA 1.523 63.545 62.300 -0.464 0.000 1.029 276 V CB -0.314 31.242 31.823 -0.445 0.000 0.663 276 V HN 0.833 nan 8.190 nan 0.000 0.454 277 A N -0.764 122.078 122.820 0.036 0.000 2.609 277 A HA 0.731 5.045 4.320 -0.011 0.000 0.291 277 A C -0.372 177.254 177.584 0.069 0.000 1.096 277 A CA 0.173 52.280 52.037 0.118 0.000 0.684 277 A CB 1.663 20.802 19.000 0.233 0.000 1.282 277 A HN 0.275 nan 8.150 nan 0.000 0.412 278 T N -1.239 113.357 114.554 0.069 0.000 2.901 278 T HA 0.627 4.971 4.350 -0.011 0.000 0.293 278 T C -0.469 174.244 174.700 0.021 0.000 1.084 278 T CA -0.871 61.249 62.100 0.033 0.000 1.008 278 T CB 1.017 69.895 68.868 0.018 0.000 1.170 278 T HN 0.545 nan 8.240 nan 0.000 0.509 279 N N 1.336 120.027 118.700 -0.014 0.000 2.513 279 N HA 0.420 5.154 4.740 -0.011 0.000 0.268 279 N C -0.133 175.333 175.510 -0.074 0.000 1.180 279 N CA -0.164 52.849 53.050 -0.061 0.000 0.948 279 N CB 0.667 39.114 38.487 -0.066 0.000 1.083 279 N HN 0.793 nan 8.380 nan 0.000 0.455 280 T N -0.820 113.652 114.554 -0.138 0.000 2.867 280 T HA 0.238 4.581 4.350 -0.011 0.000 0.282 280 T C -0.474 174.147 174.700 -0.132 0.000 1.000 280 T CA -0.985 61.045 62.100 -0.116 0.000 1.042 280 T CB 0.793 69.591 68.868 -0.118 0.000 0.973 280 T HN 0.329 nan 8.240 nan 0.000 0.465 281 D N 2.330 122.685 120.400 -0.076 0.000 8.133 281 D HA -0.001 4.633 4.640 -0.011 0.000 0.154 281 D C 1.288 177.539 176.300 -0.081 0.000 1.258 281 D CA 1.966 55.929 54.000 -0.062 0.000 0.886 281 D CB -1.110 39.667 40.800 -0.039 0.000 1.696 281 D HN 1.225 nan 8.370 nan 0.000 0.965 282 G N 2.161 110.916 108.800 -0.076 0.000 2.220 282 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.248 282 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.248 282 G C -0.056 174.779 174.900 -0.110 0.000 0.791 282 G CA 0.341 45.396 45.100 -0.075 0.000 1.197 282 G HN 0.443 nan 8.290 nan 0.000 0.336 283 K N 0.491 120.797 120.400 -0.157 0.000 2.556 283 K HA 0.248 4.562 4.320 -0.011 0.000 0.274 283 K C 0.890 177.372 176.600 -0.196 0.000 0.966 283 K CA -0.561 55.584 56.287 -0.237 0.000 0.865 283 K CB 1.036 33.228 32.500 -0.513 0.000 1.444 283 K HN 0.366 nan 8.250 nan 0.000 0.433 284 N N 0.002 118.621 118.700 -0.136 0.000 2.373 284 N HA -0.041 4.692 4.740 -0.011 0.000 0.181 284 N C 0.364 175.883 175.510 0.014 0.000 1.082 284 N CA 0.447 53.476 53.050 -0.035 0.000 0.885 284 N CB -0.087 38.417 38.487 0.028 0.000 0.977 284 N HN 0.532 nan 8.380 nan 0.000 0.462 285 Y N -0.955 119.328 120.300 -0.029 0.000 2.549 285 Y HA 0.669 5.213 4.550 -0.010 0.000 0.339 285 Y C -0.637 175.251 175.900 -0.020 0.000 1.053 285 Y CA -1.998 56.076 58.100 -0.043 0.000 1.105 285 Y CB 0.708 39.125 38.460 -0.072 0.000 1.258 285 Y HN -0.165 nan 8.280 nan 0.000 0.478 286 c N 2.834 121.552 118.600 0.197 0.000 2.168 286 c HA 0.478 5.042 4.570 -0.011 0.000 0.333 286 c C 1.448 175.720 174.090 0.303 0.000 1.106 286 c CA 0.061 56.475 56.329 0.142 0.000 1.574 286 c CB -0.441 42.134 42.510 0.109 0.000 2.055 286 c HN 1.138 nan 8.230 nan 0.000 0.473 287 G N 2.567 111.543 108.800 0.294 0.000 3.042 287 G HA2 0.230 4.183 3.960 -0.011 0.000 0.212 287 G HA3 0.230 4.183 3.960 -0.011 0.000 0.212 287 G C 0.313 175.454 174.900 0.403 0.000 1.166 287 G CA 0.201 45.556 45.100 0.424 0.000 0.767 287 G HN 0.633 nan 8.290 nan 0.000 0.546 288 L N 1.838 123.214 121.223 0.255 0.000 2.329 288 L HA 0.410 4.744 4.340 -0.011 0.000 0.279 288 L C -2.179 174.670 176.870 -0.035 0.000 1.014 288 L CA -2.294 52.605 54.840 0.098 0.000 0.814 288 L CB 2.916 44.993 42.059 0.031 0.000 1.257 288 L HN -0.089 nan 8.230 nan 0.000 0.424 289 P HA 0.186 nan 4.420 nan 0.000 0.277 289 P C -0.448 176.785 177.300 -0.112 0.000 1.240 289 P CA -0.163 62.657 63.100 -0.467 0.000 0.798 289 P CB 1.697 32.818 31.700 -0.966 0.000 0.979 290 G N 1.307 110.143 108.800 0.060 0.000 2.642 290 G HA2 0.299 4.252 3.960 -0.011 0.000 0.291 290 G HA3 0.299 4.252 3.960 -0.011 0.000 0.291 290 G C -0.821 174.194 174.900 0.193 0.000 1.345 290 G CA -0.612 44.553 45.100 0.110 0.000 1.043 290 G HN 0.467 nan 8.290 nan 0.000 0.528 291 E N 0.017 120.338 120.200 0.202 0.000 2.146 291 E HA 0.443 4.787 4.350 -0.011 0.000 0.282 291 E C -1.358 175.492 176.600 0.417 0.000 0.989 291 E CA -0.146 56.411 56.400 0.261 0.000 0.799 291 E CB 1.282 31.139 29.700 0.261 0.000 1.088 291 E HN 0.488 nan 8.360 nan 0.000 0.397 292 Y N 0.491 120.942 120.300 0.251 0.000 2.656 292 Y HA 0.480 5.023 4.550 -0.011 0.000 0.334 292 Y C -1.913 174.044 175.900 0.095 0.000 1.179 292 Y CA -1.447 56.695 58.100 0.069 0.000 1.050 292 Y CB 1.146 39.578 38.460 -0.047 0.000 1.308 292 Y HN 0.535 nan 8.280 nan 0.000 0.456 293 W N 5.788 126.830 121.300 -0.430 0.000 2.424 293 W HA 0.344 4.998 4.660 -0.010 0.000 0.318 293 W C -0.344 175.990 176.519 -0.308 0.000 1.016 293 W CA -1.048 56.014 57.345 -0.472 0.000 1.268 293 W CB 2.085 30.934 29.460 -1.019 0.000 1.297 293 W HN 0.919 nan 8.180 nan 0.000 0.428 294 L N 5.487 126.389 121.223 -0.534 0.000 2.089 294 L HA 0.036 4.370 4.340 -0.011 0.000 0.213 294 L C 0.921 177.505 176.870 -0.477 0.000 1.079 294 L CA 2.833 57.470 54.840 -0.338 0.000 0.758 294 L CB -0.665 41.241 42.059 -0.255 0.000 0.891 294 L HN 0.700 nan 8.230 nan 0.000 0.433 295 G N -1.816 106.546 108.800 -0.730 0.000 3.187 295 G HA2 -0.195 3.759 3.960 -0.011 0.000 0.682 295 G HA3 -0.195 3.759 3.960 -0.011 0.000 0.682 295 G C 0.141 174.833 174.900 -0.347 0.000 1.266 295 G CA -0.057 44.843 45.100 -0.333 0.000 0.902 295 G HN 0.330 nan 8.290 nan 0.000 0.589 296 N N 0.764 119.279 118.700 -0.308 0.000 2.037 296 N HA -0.211 4.523 4.740 -0.011 0.000 0.196 296 N C 1.620 176.841 175.510 -0.482 0.000 1.034 296 N CA 1.809 54.437 53.050 -0.704 0.000 0.861 296 N CB -0.083 37.312 38.487 -1.821 0.000 1.039 296 N HN 0.624 nan 8.380 nan 0.000 0.427 297 D N 0.798 121.027 120.400 -0.285 0.000 2.106 297 D HA -0.151 4.483 4.640 -0.011 0.000 0.191 297 D C 1.803 178.057 176.300 -0.076 0.000 0.997 297 D CA 1.314 55.290 54.000 -0.040 0.000 0.834 297 D CB -0.172 40.631 40.800 0.005 0.000 0.956 297 D HN 0.310 nan 8.370 nan 0.000 0.448 298 K N 0.075 120.373 120.400 -0.170 0.000 2.057 298 K HA -0.050 4.263 4.320 -0.011 0.000 0.207 298 K C 2.364 178.907 176.600 -0.095 0.000 1.049 298 K CA 0.658 56.844 56.287 -0.168 0.000 0.931 298 K CB -0.081 32.187 32.500 -0.387 0.000 0.714 298 K HN 0.197 nan 8.250 nan 0.000 0.440 299 I N 0.586 121.065 120.570 -0.152 0.000 2.226 299 I HA -0.285 3.879 4.170 -0.011 0.000 0.245 299 I C 2.677 178.751 176.117 -0.071 0.000 1.100 299 I CA 0.975 62.214 61.300 -0.103 0.000 1.374 299 I CB -0.367 37.556 38.000 -0.128 0.000 1.057 299 I HN 0.175 nan 8.210 nan 0.000 0.413 300 S N 0.336 116.010 115.700 -0.042 0.000 2.356 300 S HA -0.274 4.190 4.470 -0.011 0.000 0.223 300 S C 2.143 176.736 174.600 -0.012 0.000 1.032 300 S CA 1.579 59.781 58.200 0.003 0.000 1.005 300 S CB -0.303 62.976 63.200 0.132 0.000 0.867 300 S HN 0.401 nan 8.310 nan 0.000 0.449 301 Q N 0.536 120.342 119.800 0.010 0.000 2.135 301 Q HA -0.094 4.240 4.340 -0.011 0.000 0.204 301 Q C 2.228 178.232 176.000 0.006 0.000 0.981 301 Q CA 1.577 57.391 55.803 0.020 0.000 0.856 301 Q CB -0.443 28.322 28.738 0.044 0.000 0.902 301 Q HN 0.645 nan 8.270 nan 0.000 0.425 302 L N 0.171 121.397 121.223 0.004 0.000 2.005 302 L HA -0.171 4.163 4.340 -0.011 0.000 0.207 302 L C 2.728 179.571 176.870 -0.045 0.000 1.072 302 L CA 1.866 56.707 54.840 0.001 0.000 0.744 302 L CB -1.019 41.059 42.059 0.033 0.000 0.895 302 L HN 0.320 nan 8.230 nan 0.000 0.433 303 T N -2.217 112.273 114.554 -0.107 0.000 2.849 303 T HA -0.210 4.134 4.350 -0.011 0.000 0.270 303 T C 1.822 176.441 174.700 -0.135 0.000 1.066 303 T CA 1.050 63.038 62.100 -0.186 0.000 1.130 303 T CB -0.328 68.266 68.868 -0.456 0.000 0.864 303 T HN 0.326 nan 8.240 nan 0.000 0.481 304 R N 0.071 120.516 120.500 -0.091 0.000 2.276 304 R HA 0.356 4.689 4.340 -0.011 0.000 0.196 304 R C 2.388 178.666 176.300 -0.037 0.000 0.961 304 R CA 0.425 56.490 56.100 -0.059 0.000 1.024 304 R CB -0.316 29.963 30.300 -0.035 0.000 0.940 304 R HN 0.426 nan 8.270 nan 0.000 0.480 305 M N 0.296 119.876 119.600 -0.034 0.000 2.446 305 M HA -0.036 4.438 4.480 -0.011 0.000 0.263 305 M C 0.852 177.133 176.300 -0.033 0.000 1.066 305 M CA 1.084 56.368 55.300 -0.026 0.000 1.087 305 M CB 0.101 32.686 32.600 -0.025 0.000 1.406 305 M HN 0.310 nan 8.290 nan 0.000 0.459 306 G N -0.491 108.283 108.800 -0.042 0.000 2.315 306 G HA2 0.191 4.144 3.960 -0.011 0.000 0.294 306 G HA3 0.191 4.144 3.960 -0.011 0.000 0.294 306 G C -3.110 171.766 174.900 -0.040 0.000 1.300 306 G CA -1.136 43.940 45.100 -0.041 0.000 0.843 306 G HN -0.117 nan 8.290 nan 0.000 0.527 307 P HA 0.253 nan 4.420 nan 0.000 0.261 307 P C -0.310 177.010 177.300 0.033 0.000 1.203 307 P CA 0.664 63.785 63.100 0.034 0.000 0.767 307 P CB 0.511 32.281 31.700 0.116 0.000 0.785 308 T N 3.197 117.771 114.554 0.034 0.000 2.829 308 T HA 0.356 4.700 4.350 -0.011 0.000 0.280 308 T C 0.068 174.856 174.700 0.146 0.000 0.999 308 T CA -0.661 61.480 62.100 0.070 0.000 0.983 308 T CB 1.552 70.440 68.868 0.034 0.000 0.968 308 T HN 0.438 nan 8.240 nan 0.000 0.446 309 E N 2.172 122.495 120.200 0.205 0.000 2.212 309 E HA 0.673 5.017 4.350 -0.011 0.000 0.270 309 E C -1.304 175.543 176.600 0.412 0.000 0.956 309 E CA -1.092 55.450 56.400 0.236 0.000 0.825 309 E CB 1.582 31.404 29.700 0.204 0.000 1.167 309 E HN 0.330 nan 8.360 nan 0.000 0.400 310 L N 3.087 124.521 121.223 0.352 0.000 2.325 310 L HA 0.407 4.740 4.340 -0.011 0.000 0.281 310 L C -1.759 175.140 176.870 0.048 0.000 1.004 310 L CA -0.944 54.015 54.840 0.198 0.000 0.823 310 L CB 1.580 43.532 42.059 -0.179 0.000 1.236 310 L HN 0.650 nan 8.230 nan 0.000 0.415 311 L N 6.713 127.831 121.223 -0.175 0.000 2.305 311 L HA 0.630 4.964 4.340 -0.011 0.000 0.284 311 L C -1.094 175.518 176.870 -0.429 0.000 1.013 311 L CA -0.111 54.384 54.840 -0.574 0.000 0.819 311 L CB 1.112 42.459 42.059 -1.188 0.000 1.227 311 L HN 0.565 nan 8.230 nan 0.000 0.417 312 I N 4.702 125.043 120.570 -0.382 0.000 2.362 312 I HA 0.411 4.575 4.170 -0.011 0.000 0.289 312 I C -0.339 175.506 176.117 -0.454 0.000 0.994 312 I CA -0.491 60.611 61.300 -0.331 0.000 1.158 312 I CB 1.617 39.478 38.000 -0.231 0.000 1.315 312 I HN 0.622 nan 8.210 nan 0.000 0.451 313 E N 7.517 127.472 120.200 -0.408 0.000 2.227 313 E HA 0.766 5.110 4.350 -0.011 0.000 0.268 313 E C -0.828 175.548 176.600 -0.374 0.000 0.907 313 E CA -0.833 55.320 56.400 -0.412 0.000 0.786 313 E CB 2.629 32.115 29.700 -0.356 0.000 1.191 313 E HN 0.527 nan 8.360 nan 0.000 0.411 314 M N -0.161 119.202 119.600 -0.395 0.000 2.534 314 M HA 0.577 5.051 4.480 -0.011 0.000 0.280 314 M C -1.567 174.588 176.300 -0.242 0.000 1.217 314 M CA -0.838 54.286 55.300 -0.294 0.000 0.893 314 M CB 2.529 34.950 32.600 -0.298 0.000 1.730 314 M HN 0.442 nan 8.290 nan 0.000 0.483 315 E N 1.409 121.565 120.200 -0.074 0.000 2.356 315 E HA 0.440 4.783 4.350 -0.011 0.000 0.275 315 E C -1.804 174.879 176.600 0.139 0.000 0.904 315 E CA -0.548 55.868 56.400 0.025 0.000 0.757 315 E CB 2.495 32.137 29.700 -0.096 0.000 1.232 315 E HN 0.822 nan 8.360 nan 0.000 0.442 316 D N 1.267 121.842 120.400 0.291 0.000 2.539 316 D HA 0.143 4.777 4.640 -0.011 0.000 0.280 316 D C 0.239 176.535 176.300 -0.007 0.000 1.208 316 D CA -0.398 53.759 54.000 0.262 0.000 1.088 316 D CB 0.033 40.990 40.800 0.262 0.000 1.149 316 D HN 0.528 nan 8.370 nan 0.000 0.596 317 W N -1.332 120.039 121.300 0.118 0.000 3.345 317 W HA 0.278 4.933 4.660 -0.010 0.000 0.282 317 W C 0.662 177.197 176.519 0.027 0.000 1.302 317 W CA -0.225 57.124 57.345 0.006 0.000 1.724 317 W CB 0.100 29.521 29.460 -0.065 0.000 1.104 317 W HN 0.189 nan 8.180 nan 0.000 0.694 318 K N -0.254 120.260 120.400 0.191 0.000 2.414 318 K HA 0.373 4.686 4.320 -0.011 0.000 0.204 318 K C 1.376 178.025 176.600 0.083 0.000 1.026 318 K CA 0.545 56.906 56.287 0.123 0.000 1.108 318 K CB 0.639 33.194 32.500 0.092 0.000 0.855 318 K HN -0.032 nan 8.250 nan 0.000 0.517 319 G N 0.648 109.485 108.800 0.063 0.000 2.179 319 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.260 319 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.260 319 G C -0.494 174.446 174.900 0.067 0.000 0.977 319 G CA -0.013 45.108 45.100 0.035 0.000 0.641 319 G HN 0.297 nan 8.290 nan 0.000 0.533 320 D N 0.927 121.412 120.400 0.142 0.000 2.382 320 D HA 0.465 5.099 4.640 -0.011 0.000 0.245 320 D C 0.564 177.000 176.300 0.226 0.000 1.120 320 D CA 0.576 54.710 54.000 0.223 0.000 0.890 320 D CB 0.841 41.857 40.800 0.361 0.000 1.201 320 D HN 0.392 nan 8.370 nan 0.000 0.433 321 K N 0.711 121.135 120.400 0.040 0.000 2.427 321 K HA 0.558 4.872 4.320 -0.011 0.000 0.252 321 K C -0.565 175.798 176.600 -0.395 0.000 0.931 321 K CA -0.897 55.275 56.287 -0.192 0.000 0.793 321 K CB 2.490 34.895 32.500 -0.157 0.000 1.211 321 K HN 0.266 nan 8.250 nan 0.000 0.426 322 V N -1.187 118.296 119.914 -0.718 0.000 3.167 322 V HA 0.719 4.833 4.120 -0.011 0.000 0.310 322 V C -1.384 174.336 176.094 -0.623 0.000 1.207 322 V CA -0.958 60.906 62.300 -0.727 0.000 1.059 322 V CB 2.022 33.139 31.823 -1.176 0.000 1.079 322 V HN 0.897 nan 8.190 nan 0.000 0.446 323 K N 1.179 121.274 120.400 -0.508 0.000 2.536 323 K HA 0.914 5.227 4.320 -0.011 0.000 0.269 323 K C -1.303 175.048 176.600 -0.415 0.000 0.965 323 K CA -0.446 55.554 56.287 -0.479 0.000 0.860 323 K CB 2.440 34.698 32.500 -0.403 0.000 1.423 323 K HN 1.660 nan 8.250 nan 0.000 0.438 324 A N 2.444 125.004 122.820 -0.432 0.000 2.332 324 A HA 0.441 4.755 4.320 -0.011 0.000 0.300 324 A C -1.425 175.910 177.584 -0.413 0.000 1.153 324 A CA -0.703 51.154 52.037 -0.300 0.000 0.764 324 A CB 0.684 19.649 19.000 -0.058 0.000 1.174 324 A HN 0.716 nan 8.150 nan 0.000 0.467 325 H N 0.783 119.493 119.070 -0.601 0.000 2.502 325 H HA 0.594 5.144 4.556 -0.010 0.000 0.338 325 H C -1.666 173.238 175.328 -0.706 0.000 1.155 325 H CA 0.008 55.765 56.048 -0.486 0.000 1.237 325 H CB 1.481 31.009 29.762 -0.391 0.000 1.534 325 H HN 0.610 nan 8.280 nan 0.000 0.523 326 Y N 0.515 120.912 120.300 0.161 0.000 2.359 326 Y HA 0.153 4.696 4.550 -0.011 0.000 0.336 326 Y C 1.202 177.113 175.900 0.018 0.000 1.098 326 Y CA -0.480 57.672 58.100 0.086 0.000 1.272 326 Y CB 1.484 39.981 38.460 0.062 0.000 1.112 326 Y HN 0.883 nan 8.280 nan 0.000 0.481 327 G N 1.692 110.477 108.800 -0.024 0.000 2.485 327 G HA2 -0.002 3.952 3.960 -0.011 0.000 0.221 327 G HA3 -0.002 3.952 3.960 -0.011 0.000 0.221 327 G C 0.712 175.378 174.900 -0.390 0.000 1.115 327 G CA 0.912 45.764 45.100 -0.413 0.000 0.751 327 G HN 0.778 nan 8.290 nan 0.000 0.567 328 G N -1.047 107.710 108.800 -0.071 0.000 2.609 328 G HA2 0.531 4.484 3.960 -0.011 0.000 0.308 328 G HA3 0.531 4.484 3.960 -0.011 0.000 0.308 328 G C -1.868 173.129 174.900 0.162 0.000 1.369 328 G CA -0.674 44.427 45.100 0.001 0.000 0.958 328 G HN 0.262 nan 8.290 nan 0.000 0.499 329 F N 2.312 122.237 119.950 -0.042 0.000 2.604 329 F HA 0.765 5.285 4.527 -0.011 0.000 0.316 329 F C -0.537 175.221 175.800 -0.070 0.000 1.136 329 F CA -0.729 57.229 58.000 -0.070 0.000 0.989 329 F CB 2.079 41.065 39.000 -0.024 0.000 1.258 329 F HN 0.778 nan 8.300 nan 0.000 0.451 330 T N 2.200 116.446 114.554 -0.515 0.000 2.843 330 T HA 0.827 5.171 4.350 -0.011 0.000 0.302 330 T C -2.085 172.269 174.700 -0.577 0.000 1.232 330 T CA -0.845 60.912 62.100 -0.572 0.000 1.009 330 T CB 1.594 70.316 68.868 -0.242 0.000 1.254 330 T HN 0.691 nan 8.240 nan 0.000 0.504 331 V N 2.595 122.270 119.914 -0.399 0.000 2.610 331 V HA 0.405 4.519 4.120 -0.011 0.000 0.298 331 V C -0.467 175.631 176.094 0.006 0.000 1.067 331 V CA -0.882 61.324 62.300 -0.158 0.000 0.894 331 V CB 1.852 33.632 31.823 -0.071 0.000 1.015 331 V HN 0.954 nan 8.190 nan 0.000 0.432 332 Q N 2.527 122.377 119.800 0.083 0.000 2.697 332 Q HA 0.220 4.554 4.340 -0.011 0.000 0.196 332 Q C 0.406 176.527 176.000 0.203 0.000 1.121 332 Q CA -0.015 55.853 55.803 0.109 0.000 1.151 332 Q CB 0.495 29.296 28.738 0.105 0.000 1.250 332 Q HN 0.964 nan 8.270 nan 0.000 0.658 333 N N -1.170 117.611 118.700 0.134 0.000 2.374 333 N HA -0.030 4.703 4.740 -0.011 0.000 0.284 333 N C 0.712 176.121 175.510 -0.169 0.000 1.280 333 N CA -0.164 52.964 53.050 0.130 0.000 0.963 333 N CB 0.232 38.772 38.487 0.088 0.000 1.141 333 N HN 0.612 nan 8.380 nan 0.000 0.565 334 E N -1.124 118.897 120.200 -0.298 0.000 2.106 334 E HA -0.133 4.210 4.350 -0.011 0.000 0.192 334 E C 1.711 178.181 176.600 -0.216 0.000 0.984 334 E CA 1.074 57.123 56.400 -0.586 0.000 0.806 334 E CB -0.372 29.255 29.700 -0.121 0.000 0.750 334 E HN 0.657 nan 8.360 nan 0.000 0.458 335 A N 0.921 123.691 122.820 -0.083 0.000 2.076 335 A HA -0.137 4.177 4.320 -0.011 0.000 0.220 335 A C 1.557 179.126 177.584 -0.026 0.000 1.160 335 A CA 1.183 53.197 52.037 -0.038 0.000 0.653 335 A CB -0.201 18.795 19.000 -0.007 0.000 0.801 335 A HN 0.241 nan 8.150 nan 0.000 0.455 336 N N -0.638 118.059 118.700 -0.004 0.000 2.275 336 N HA 0.121 4.855 4.740 -0.011 0.000 0.236 336 N C -0.682 174.949 175.510 0.200 0.000 1.154 336 N CA 0.058 53.168 53.050 0.100 0.000 0.866 336 N CB 0.455 39.023 38.487 0.135 0.000 1.093 336 N HN 0.369 nan 8.380 nan 0.000 0.515 337 K N 0.200 120.637 120.400 0.062 0.000 3.071 337 K HA -0.226 4.087 4.320 -0.011 0.000 0.265 337 K C -0.849 176.027 176.600 0.459 0.000 1.060 337 K CA 0.231 56.656 56.287 0.230 0.000 0.767 337 K CB -2.085 30.539 32.500 0.206 0.000 1.241 337 K HN 0.239 nan 8.250 nan 0.000 0.486 338 Y N -1.828 118.730 120.300 0.430 0.000 3.396 338 Y HA -0.340 4.204 4.550 -0.011 0.000 0.214 338 Y C 0.950 177.174 175.900 0.540 0.000 1.203 338 Y CA 1.358 59.695 58.100 0.394 0.000 1.401 338 Y CB -2.215 36.406 38.460 0.269 0.000 1.409 338 Y HN 0.539 nan 8.280 nan 0.000 0.594 339 Q N 0.729 120.827 119.800 0.496 0.000 2.304 339 Q HA 0.209 4.543 4.340 -0.011 0.000 0.301 339 Q C 0.227 176.245 176.000 0.030 0.000 1.063 339 Q CA 0.190 56.148 55.803 0.258 0.000 0.947 339 Q CB 0.446 29.230 28.738 0.078 0.000 1.201 339 Q HN 0.605 nan 8.270 nan 0.000 0.389 340 I N 2.177 122.595 120.570 -0.254 0.000 2.525 340 I HA 0.421 4.585 4.170 -0.011 0.000 0.301 340 I C -1.050 174.864 176.117 -0.338 0.000 0.992 340 I CA -0.279 60.702 61.300 -0.533 0.000 1.162 340 I CB 1.851 39.011 38.000 -1.400 0.000 1.332 340 I HN 0.596 nan 8.210 nan 0.000 0.458 341 S N 6.488 122.041 115.700 -0.245 0.000 2.575 341 S HA 0.775 5.239 4.470 -0.011 0.000 0.278 341 S C -1.184 173.367 174.600 -0.080 0.000 1.139 341 S CA -0.470 57.638 58.200 -0.153 0.000 0.954 341 S CB 1.368 64.501 63.200 -0.112 0.000 1.054 341 S HN 0.589 nan 8.310 nan 0.000 0.483 342 V N 2.149 122.001 119.914 -0.103 0.000 3.159 342 V HA 0.926 5.040 4.120 -0.011 0.000 0.308 342 V C -0.811 175.276 176.094 -0.012 0.000 1.190 342 V CA -1.011 61.234 62.300 -0.091 0.000 1.037 342 V CB 1.456 33.018 31.823 -0.435 0.000 1.060 342 V HN 1.103 nan 8.190 nan 0.000 0.437 343 N N -0.755 118.015 118.700 0.118 0.000 3.339 343 N HA 0.397 5.131 4.740 -0.011 0.000 0.275 343 N C -1.253 174.414 175.510 0.261 0.000 1.514 343 N CA -0.732 52.425 53.050 0.179 0.000 0.879 343 N CB 0.775 39.311 38.487 0.083 0.000 1.557 343 N HN 0.799 nan 8.380 nan 0.000 0.524 344 K N -0.942 119.562 120.400 0.173 0.000 4.387 344 K HA -0.276 4.038 4.320 -0.011 0.000 0.290 344 K C -1.417 175.250 176.600 0.110 0.000 0.936 344 K CA 0.397 56.745 56.287 0.102 0.000 0.890 344 K CB -1.628 30.861 32.500 -0.018 0.000 1.617 344 K HN 0.509 nan 8.250 nan 0.000 0.437 345 Y N 2.310 122.627 120.300 0.029 0.000 2.307 345 Y HA 0.383 4.926 4.550 -0.011 0.000 0.324 345 Y C 0.380 176.214 175.900 -0.110 0.000 1.238 345 Y CA -0.231 57.797 58.100 -0.121 0.000 1.280 345 Y CB 0.894 39.337 38.460 -0.028 0.000 1.248 345 Y HN 0.421 nan 8.280 nan 0.000 0.508 346 R N 3.261 122.966 120.500 -1.325 0.000 2.736 346 R HA 0.669 5.003 4.340 -0.011 0.000 0.250 346 R C -1.367 174.313 176.300 -1.032 0.000 1.098 346 R CA -0.316 55.222 56.100 -0.938 0.000 0.978 346 R CB 0.931 30.983 30.300 -0.413 0.000 1.263 346 R HN 1.149 nan 8.270 nan 0.000 0.460 347 G N 0.202 108.599 108.800 -0.671 0.000 2.345 347 G HA2 0.246 4.200 3.960 -0.011 0.000 0.285 347 G HA3 0.246 4.200 3.960 -0.011 0.000 0.285 347 G C -0.175 174.644 174.900 -0.137 0.000 1.297 347 G CA -0.161 44.712 45.100 -0.379 0.000 0.875 347 G HN 0.945 nan 8.290 nan 0.000 0.506 348 T N -3.031 111.447 114.554 -0.126 0.000 3.058 348 T HA 0.552 4.896 4.350 -0.011 0.000 0.278 348 T C 1.837 176.469 174.700 -0.114 0.000 0.974 348 T CA 1.426 63.475 62.100 -0.085 0.000 0.893 348 T CB 0.895 69.674 68.868 -0.147 0.000 1.138 348 T HN 1.584 nan 8.240 nan 0.000 0.529 349 A N 1.413 124.154 122.820 -0.131 0.000 2.132 349 A HA 0.664 4.978 4.320 -0.011 0.000 0.213 349 A C 1.458 179.256 177.584 0.356 0.000 1.154 349 A CA 0.397 52.339 52.037 -0.160 0.000 0.753 349 A CB -0.767 17.907 19.000 -0.543 0.000 0.826 349 A HN 1.605 nan 8.150 nan 0.000 0.469 350 G N -0.222 108.828 108.800 0.418 0.000 3.421 350 G HA2 -0.185 3.768 3.960 -0.011 0.000 0.686 350 G HA3 -0.185 3.768 3.960 -0.011 0.000 0.686 350 G C -0.288 174.761 174.900 0.248 0.000 1.056 350 G CA -0.120 45.186 45.100 0.343 0.000 0.891 350 G HN 0.581 nan 8.290 nan 0.000 0.514 351 N N 1.373 119.813 118.700 -0.433 0.000 2.991 351 N HA 0.248 4.982 4.740 -0.011 0.000 0.324 351 N C 1.924 177.382 175.510 -0.087 0.000 1.208 351 N CA 0.602 53.276 53.050 -0.627 0.000 1.190 351 N CB -0.196 37.565 38.487 -1.211 0.000 1.443 351 N HN 0.921 nan 8.380 nan 0.000 0.542 352 A N 1.880 124.726 122.820 0.043 0.000 2.070 352 A HA -0.109 4.205 4.320 -0.011 0.000 0.220 352 A C 1.984 179.538 177.584 -0.050 0.000 1.159 352 A CA 0.762 52.700 52.037 -0.164 0.000 0.656 352 A CB -0.125 18.438 19.000 -0.727 0.000 0.800 352 A HN 0.608 nan 8.150 nan 0.000 0.453 353 L N -1.663 119.610 121.223 0.084 0.000 2.044 353 L HA -0.094 4.240 4.340 -0.011 0.000 0.205 353 L C 2.751 179.649 176.870 0.047 0.000 1.075 353 L CA 1.339 56.250 54.840 0.119 0.000 0.747 353 L CB -0.403 41.654 42.059 -0.003 0.000 0.903 353 L HN 0.397 nan 8.230 nan 0.000 0.435 354 M N -1.103 118.521 119.600 0.041 0.000 2.394 354 M HA -0.037 4.437 4.480 -0.011 0.000 0.266 354 M C 0.725 177.017 176.300 -0.014 0.000 1.098 354 M CA 0.994 56.300 55.300 0.009 0.000 1.149 354 M CB 0.053 32.689 32.600 0.059 0.000 1.369 354 M HN 0.116 nan 8.290 nan 0.000 0.450 355 D N 0.331 120.713 120.400 -0.030 0.000 2.398 355 D HA 0.259 4.893 4.640 -0.011 0.000 0.210 355 D C 0.868 177.140 176.300 -0.047 0.000 1.094 355 D CA 0.446 54.422 54.000 -0.040 0.000 0.839 355 D CB 0.395 41.164 40.800 -0.051 0.000 0.963 355 D HN 0.361 nan 8.370 nan 0.000 0.506 356 G N 1.354 110.118 108.800 -0.059 0.000 2.888 356 G HA2 -0.076 3.878 3.960 -0.011 0.000 0.441 356 G HA3 -0.076 3.878 3.960 -0.011 0.000 0.441 356 G C 0.202 175.066 174.900 -0.060 0.000 1.461 356 G CA -0.527 44.526 45.100 -0.078 0.000 0.897 356 G HN 0.462 nan 8.290 nan 0.000 0.547 357 A N 0.531 123.316 122.820 -0.059 0.000 2.567 357 A HA 0.523 4.836 4.320 -0.011 0.000 0.240 357 A C 1.783 179.359 177.584 -0.012 0.000 1.053 357 A CA 1.312 53.329 52.037 -0.033 0.000 0.755 357 A CB 0.077 19.059 19.000 -0.030 0.000 0.978 357 A HN 1.853 nan 8.150 nan 0.000 0.507 358 S N 1.397 117.103 115.700 0.010 0.000 2.359 358 S HA -0.176 4.287 4.470 -0.011 0.000 0.223 358 S C 1.773 176.384 174.600 0.018 0.000 1.039 358 S CA 1.681 59.894 58.200 0.022 0.000 1.042 358 S CB -0.283 62.947 63.200 0.050 0.000 0.915 358 S HN 0.922 nan 8.310 nan 0.000 0.439 359 Q N 1.507 121.320 119.800 0.021 0.000 2.319 359 Q HA 0.181 4.515 4.340 -0.011 0.000 0.217 359 Q C -0.200 175.805 176.000 0.007 0.000 0.924 359 Q CA 0.374 56.187 55.803 0.017 0.000 0.964 359 Q CB -0.810 27.942 28.738 0.022 0.000 1.025 359 Q HN 0.459 nan 8.270 nan 0.000 0.465 360 L N 0.520 121.744 121.223 0.001 0.000 2.371 360 L HA 0.595 4.929 4.340 -0.011 0.000 0.262 360 L C -0.366 176.503 176.870 -0.002 0.000 1.006 360 L CA -0.957 53.881 54.840 -0.004 0.000 0.818 360 L CB 2.148 44.198 42.059 -0.015 0.000 1.354 360 L HN 0.104 nan 8.230 nan 0.000 0.415 361 M N 0.333 119.932 119.600 -0.001 0.000 2.664 361 M HA 0.464 4.937 4.480 -0.011 0.000 0.314 361 M C 0.810 177.112 176.300 0.002 0.000 1.200 361 M CA -0.293 55.007 55.300 0.001 0.000 0.916 361 M CB 1.330 33.932 32.600 0.003 0.000 1.717 361 M HN 0.779 nan 8.290 nan 0.000 0.470 362 G N 1.288 110.089 108.800 0.003 0.000 2.582 362 G HA2 -0.328 3.626 3.960 -0.011 0.000 0.369 362 G HA3 -0.328 3.626 3.960 -0.011 0.000 0.369 362 G C 0.762 175.666 174.900 0.006 0.000 1.370 362 G CA 1.080 46.183 45.100 0.005 0.000 0.955 362 G HN 0.945 nan 8.290 nan 0.000 0.525 363 E N 0.196 120.403 120.200 0.012 0.000 2.284 363 E HA -0.222 4.122 4.350 -0.011 0.000 0.200 363 E C 2.296 178.911 176.600 0.024 0.000 1.008 363 E CA 1.605 58.017 56.400 0.020 0.000 0.829 363 E CB -0.217 29.498 29.700 0.026 0.000 0.744 363 E HN 0.500 nan 8.360 nan 0.000 0.491 364 N N 0.027 118.737 118.700 0.017 0.000 2.244 364 N HA -0.142 4.592 4.740 -0.011 0.000 0.183 364 N C 1.675 177.179 175.510 -0.010 0.000 1.016 364 N CA 1.035 54.091 53.050 0.010 0.000 0.866 364 N CB -0.107 38.383 38.487 0.006 0.000 0.980 364 N HN 0.135 nan 8.380 nan 0.000 0.430 365 R N 0.052 120.545 120.500 -0.012 0.000 2.057 365 R HA 0.042 4.375 4.340 -0.011 0.000 0.224 365 R C 1.466 177.746 176.300 -0.034 0.000 1.136 365 R CA 1.314 57.398 56.100 -0.026 0.000 0.968 365 R CB -0.524 29.765 30.300 -0.019 0.000 0.863 365 R HN 0.058 nan 8.270 nan 0.000 0.433 366 T N 2.682 117.225 114.554 -0.018 0.000 2.760 366 T HA -0.209 4.135 4.350 -0.011 0.000 0.269 366 T C 1.604 176.291 174.700 -0.022 0.000 1.047 366 T CA 2.060 64.149 62.100 -0.018 0.000 1.139 366 T CB -0.256 68.610 68.868 -0.003 0.000 0.855 366 T HN 0.499 nan 8.240 nan 0.000 0.471 367 M N 1.326 120.923 119.600 -0.006 0.000 2.682 367 M HA 0.156 4.630 4.480 -0.011 0.000 0.235 367 M C 1.402 177.667 176.300 -0.059 0.000 1.114 367 M CA 0.895 56.201 55.300 0.009 0.000 1.053 367 M CB -0.498 32.152 32.600 0.082 0.000 1.599 367 M HN 0.121 nan 8.290 nan 0.000 0.520 368 T N -2.157 112.331 114.554 -0.111 0.000 3.132 368 T HA 0.428 4.771 4.350 -0.011 0.000 0.274 368 T C 0.319 174.823 174.700 -0.327 0.000 1.011 368 T CA -0.490 61.487 62.100 -0.205 0.000 0.899 368 T CB -0.231 68.543 68.868 -0.157 0.000 1.089 368 T HN 0.391 nan 8.240 nan 0.000 0.543 369 I N 2.578 123.014 120.570 -0.223 0.000 2.471 369 I HA 0.216 4.380 4.170 -0.011 0.000 0.286 369 I C 1.455 177.420 176.117 -0.254 0.000 1.079 369 I CA -0.606 60.578 61.300 -0.193 0.000 1.398 369 I CB 0.780 38.726 38.000 -0.090 0.000 1.403 369 I HN 0.265 nan 8.210 nan 0.000 0.530 370 H N 3.432 122.500 119.070 -0.003 0.000 2.486 370 H HA 0.045 4.595 4.556 -0.011 0.000 0.287 370 H C 0.672 175.934 175.328 -0.111 0.000 1.010 370 H CA 0.128 56.166 56.048 -0.017 0.000 1.324 370 H CB 0.027 29.800 29.762 0.018 0.000 1.446 370 H HN 0.528 nan 8.280 nan 0.000 0.537 371 N N 0.711 119.392 118.700 -0.031 0.000 2.359 371 N HA -0.007 4.727 4.740 -0.011 0.000 0.261 371 N C 1.166 176.602 175.510 -0.123 0.000 1.267 371 N CA 1.416 54.395 53.050 -0.118 0.000 0.864 371 N CB 0.190 38.616 38.487 -0.102 0.000 1.063 371 N HN 0.556 nan 8.380 nan 0.000 0.474 372 G N 2.481 111.174 108.800 -0.177 0.000 2.176 372 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.253 372 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.253 372 G C 0.059 174.799 174.900 -0.268 0.000 0.979 372 G CA 0.227 45.207 45.100 -0.200 0.000 0.641 372 G HN 0.517 nan 8.290 nan 0.000 0.530 373 M N -0.003 119.496 119.600 -0.168 0.000 2.247 373 M HA 0.650 5.124 4.480 -0.011 0.000 0.326 373 M C 0.782 177.090 176.300 0.012 0.000 1.134 373 M CA -0.909 54.345 55.300 -0.076 0.000 1.136 373 M CB 0.056 32.728 32.600 0.120 0.000 1.454 373 M HN -0.002 nan 8.290 nan 0.000 0.467 374 F N 0.342 120.479 119.950 0.311 0.000 2.348 374 F HA 0.406 4.927 4.527 -0.011 0.000 0.308 374 F C 0.058 176.149 175.800 0.485 0.000 1.175 374 F CA -0.298 57.945 58.000 0.406 0.000 1.080 374 F CB 0.371 39.538 39.000 0.278 0.000 1.341 374 F HN 0.331 nan 8.300 nan 0.000 0.518 375 F N 0.309 120.577 119.950 0.531 0.000 2.443 375 F HA 0.571 5.092 4.527 -0.011 0.000 0.335 375 F C -0.405 175.604 175.800 0.348 0.000 1.104 375 F CA -0.257 57.815 58.000 0.120 0.000 1.013 375 F CB 0.949 39.904 39.000 -0.075 0.000 1.136 375 F HN 0.269 nan 8.300 nan 0.000 0.470 376 S N 2.291 117.856 115.700 -0.226 0.000 2.548 376 S HA 0.698 5.162 4.470 -0.011 0.000 0.286 376 S C -0.625 173.908 174.600 -0.110 0.000 1.098 376 S CA -0.819 57.434 58.200 0.089 0.000 0.930 376 S CB 1.921 65.222 63.200 0.168 0.000 1.070 376 S HN 0.755 nan 8.310 nan 0.000 0.480 377 T N -0.982 113.661 114.554 0.149 0.000 2.926 377 T HA 0.476 4.820 4.350 -0.011 0.000 0.289 377 T C 0.697 175.454 174.700 0.095 0.000 1.054 377 T CA -0.858 61.285 62.100 0.070 0.000 1.015 377 T CB 0.419 69.378 68.868 0.152 0.000 1.167 377 T HN 0.666 nan 8.240 nan 0.000 0.526 378 Y N 0.435 120.795 120.300 0.101 0.000 2.569 378 Y HA 0.074 4.618 4.550 -0.009 0.000 0.293 378 Y C 1.154 177.093 175.900 0.064 0.000 1.144 378 Y CA 1.042 59.175 58.100 0.056 0.000 1.321 378 Y CB -0.663 37.825 38.460 0.046 0.000 0.982 378 Y HN 0.676 nan 8.280 nan 0.000 0.558 379 D N -0.146 120.182 120.400 -0.120 0.000 2.501 379 D HA 0.168 4.802 4.640 -0.011 0.000 0.224 379 D C -0.229 176.064 176.300 -0.012 0.000 1.202 379 D CA -0.289 53.684 54.000 -0.045 0.000 0.829 379 D CB 0.056 40.763 40.800 -0.156 0.000 1.023 379 D HN 0.276 nan 8.370 nan 0.000 0.499 380 R N 1.173 121.686 120.500 0.022 0.000 2.912 380 R HA 0.160 4.494 4.340 -0.011 0.000 0.278 380 R C -1.896 174.412 176.300 0.013 0.000 1.533 380 R CA -0.367 55.707 56.100 -0.042 0.000 1.061 380 R CB 0.351 30.592 30.300 -0.099 0.000 1.313 380 R HN -0.140 nan 8.270 nan 0.000 0.443 381 D N 2.430 122.824 120.400 -0.010 0.000 2.325 381 D HA 0.181 4.815 4.640 -0.011 0.000 0.251 381 D C -0.632 175.678 176.300 0.018 0.000 1.196 381 D CA 0.189 54.207 54.000 0.030 0.000 0.866 381 D CB 0.862 41.680 40.800 0.031 0.000 1.101 381 D HN 0.540 nan 8.370 nan 0.000 0.476 382 N N 3.115 121.871 118.700 0.092 0.000 2.307 382 N HA 0.029 4.763 4.740 -0.011 0.000 0.248 382 N C -0.624 175.036 175.510 0.250 0.000 1.322 382 N CA -0.350 52.765 53.050 0.108 0.000 0.861 382 N CB 0.685 39.258 38.487 0.144 0.000 1.303 382 N HN 0.537 nan 8.380 nan 0.000 0.498 383 D N -1.105 119.428 120.400 0.221 0.000 2.433 383 D HA 0.182 4.816 4.640 -0.011 0.000 0.255 383 D C 1.415 177.881 176.300 0.277 0.000 1.226 383 D CA -0.403 53.756 54.000 0.265 0.000 1.015 383 D CB 0.296 41.223 40.800 0.211 0.000 1.091 383 D HN -0.042 nan 8.370 nan 0.000 0.527 384 G N -1.503 107.469 108.800 0.285 0.000 3.124 384 G HA2 -0.051 3.902 3.960 -0.011 0.000 0.212 384 G HA3 -0.051 3.902 3.960 -0.011 0.000 0.212 384 G C -0.290 174.830 174.900 0.367 0.000 1.181 384 G CA -0.690 44.577 45.100 0.279 0.000 0.803 384 G HN 0.461 nan 8.290 nan 0.000 0.529 385 W N 1.612 122.942 121.300 0.049 0.000 2.311 385 W HA 0.521 5.175 4.660 -0.010 0.000 0.317 385 W C -0.875 175.656 176.519 0.019 0.000 1.065 385 W CA -0.869 56.490 57.345 0.022 0.000 1.364 385 W CB 0.622 30.085 29.460 0.005 0.000 1.233 385 W HN -0.190 nan 8.180 nan 0.000 0.409 386 L N 5.930 127.076 121.223 -0.128 0.000 2.276 386 L HA 0.610 4.943 4.340 -0.011 0.000 0.286 386 L C 0.378 177.113 176.870 -0.224 0.000 1.061 386 L CA 0.007 54.773 54.840 -0.123 0.000 0.807 386 L CB 1.273 43.268 42.059 -0.108 0.000 1.177 386 L HN 0.286 nan 8.230 nan 0.000 0.429 387 T N -0.114 114.368 114.554 -0.119 0.000 2.843 387 T HA 0.049 4.393 4.350 -0.011 0.000 0.324 387 T C 0.200 174.877 174.700 -0.039 0.000 1.860 387 T CA -0.005 62.028 62.100 -0.111 0.000 1.021 387 T CB 0.648 69.413 68.868 -0.172 0.000 1.858 387 T HN 0.623 nan 8.240 nan 0.000 0.521 388 S N 0.715 116.397 115.700 -0.030 0.000 2.577 388 S HA 0.221 4.685 4.470 -0.011 0.000 0.219 388 S C 0.323 174.928 174.600 0.009 0.000 0.962 388 S CA -0.098 58.096 58.200 -0.009 0.000 0.921 388 S CB 0.014 63.206 63.200 -0.014 0.000 0.789 388 S HN 0.688 nan 8.310 nan 0.000 0.497 389 D N 3.393 123.805 120.400 0.019 0.000 2.383 389 D HA 0.190 4.824 4.640 -0.011 0.000 0.245 389 D C -2.154 174.184 176.300 0.063 0.000 1.263 389 D CA -1.680 52.346 54.000 0.044 0.000 0.936 389 D CB 1.164 42.002 40.800 0.062 0.000 1.053 389 D HN 0.129 nan 8.370 nan 0.000 0.507 390 P HA 0.021 nan 4.420 nan 0.000 0.259 390 P C 0.716 178.036 177.300 0.033 0.000 1.307 390 P CA 0.314 63.437 63.100 0.038 0.000 0.768 390 P CB 0.071 31.788 31.700 0.028 0.000 1.199 391 R N -0.017 120.512 120.500 0.047 0.000 2.310 391 R HA 0.167 4.501 4.340 -0.011 0.000 0.199 391 R C 1.278 177.602 176.300 0.040 0.000 0.891 391 R CA 0.149 56.268 56.100 0.032 0.000 1.060 391 R CB 0.316 30.643 30.300 0.044 0.000 1.188 391 R HN -0.030 nan 8.270 nan 0.000 0.607 392 K N 1.715 122.184 120.400 0.115 0.000 2.525 392 K HA -0.022 4.292 4.320 -0.011 0.000 0.192 392 K C 0.071 176.707 176.600 0.060 0.000 1.029 392 K CA 0.182 56.574 56.287 0.174 0.000 1.029 392 K CB 0.210 33.023 32.500 0.521 0.000 0.814 392 K HN 0.391 nan 8.250 nan 0.000 0.503 393 Q N -0.042 119.787 119.800 0.049 0.000 2.361 393 Q HA 0.005 4.338 4.340 -0.011 0.000 0.276 393 Q C 0.609 176.499 176.000 -0.184 0.000 1.022 393 Q CA -0.214 55.578 55.803 -0.019 0.000 0.898 393 Q CB 0.787 29.528 28.738 0.005 0.000 1.246 393 Q HN 0.022 nan 8.270 nan 0.000 0.410 394 c N 1.544 119.981 118.600 -0.271 0.000 2.425 394 c HA -0.074 4.489 4.570 -0.011 0.000 0.277 394 c C 1.548 175.258 174.090 -0.633 0.000 1.280 394 c CA 0.847 56.879 56.329 -0.495 0.000 1.744 394 c CB -0.462 41.681 42.510 -0.613 0.000 1.989 394 c HN 0.851 nan 8.230 nan 0.000 0.491 395 S N 0.934 116.363 115.700 -0.452 0.000 2.488 395 S HA 0.330 4.794 4.470 -0.011 0.000 0.310 395 S C -0.114 174.450 174.600 -0.061 0.000 1.093 395 S CA -0.444 57.605 58.200 -0.251 0.000 1.129 395 S CB -0.221 62.958 63.200 -0.035 0.000 0.989 395 S HN 0.392 nan 8.310 nan 0.000 0.479 396 K N 2.065 122.392 120.400 -0.122 0.000 2.209 396 K HA 0.274 4.588 4.320 -0.011 0.000 0.238 396 K C 0.347 176.863 176.600 -0.141 0.000 1.028 396 K CA -0.828 55.329 56.287 -0.216 0.000 0.935 396 K CB 0.578 32.697 32.500 -0.635 0.000 1.162 396 K HN 0.662 nan 8.250 nan 0.000 0.485 397 E N 0.986 121.021 120.200 -0.274 0.000 2.508 397 E HA -0.221 4.123 4.350 -0.011 0.000 0.266 397 E C -0.405 176.014 176.600 -0.302 0.000 1.010 397 E CA 0.581 56.613 56.400 -0.613 0.000 0.955 397 E CB 0.235 29.727 29.700 -0.347 0.000 0.946 397 E HN 0.494 nan 8.360 nan 0.000 0.454 398 D N 0.883 121.001 120.400 -0.471 0.000 3.028 398 D HA -0.166 4.467 4.640 -0.011 0.000 0.211 398 D C 0.107 176.449 176.300 0.069 0.000 1.136 398 D CA 1.356 55.304 54.000 -0.087 0.000 0.987 398 D CB -1.131 39.630 40.800 -0.065 0.000 1.128 398 D HN 0.566 nan 8.370 nan 0.000 0.406 399 G N -0.232 108.640 108.800 0.119 0.000 2.476 399 G HA2 0.526 4.480 3.960 -0.011 0.000 0.269 399 G HA3 0.526 4.480 3.960 -0.011 0.000 0.269 399 G C 0.724 175.786 174.900 0.270 0.000 1.195 399 G CA 0.156 45.364 45.100 0.180 0.000 0.843 399 G HN 0.216 nan 8.290 nan 0.000 0.545 400 G N -0.893 108.046 108.800 0.233 0.000 2.599 400 G HA2 0.517 4.470 3.960 -0.011 0.000 0.264 400 G HA3 0.517 4.470 3.960 -0.011 0.000 0.264 400 G C 0.355 175.276 174.900 0.035 0.000 1.200 400 G CA 0.065 45.301 45.100 0.228 0.000 0.896 400 G HN 0.862 nan 8.290 nan 0.000 0.536 401 G N -0.902 107.641 108.800 -0.428 0.000 2.322 401 G HA2 0.511 4.465 3.960 -0.011 0.000 0.309 401 G HA3 0.511 4.465 3.960 -0.011 0.000 0.309 401 G C -0.885 173.248 174.900 -1.279 0.000 1.121 401 G CA -0.550 43.868 45.100 -1.137 0.000 0.886 401 G HN 0.560 nan 8.290 nan 0.000 0.447 402 W N 3.068 123.269 121.300 -1.831 0.000 2.961 402 W HA 0.368 5.022 4.660 -0.010 0.000 0.368 402 W C -1.151 174.596 176.519 -1.286 0.000 1.213 402 W CA -1.339 55.081 57.345 -1.541 0.000 1.173 402 W CB 1.388 30.056 29.460 -1.319 0.000 1.487 402 W HN 0.402 nan 8.180 nan 0.000 0.585 403 W N 4.084 124.616 121.300 -1.280 0.000 1.496 403 W HA 0.136 4.790 4.660 -0.009 0.000 0.422 403 W C -0.750 175.639 176.519 -0.218 0.000 0.638 403 W CA -0.390 56.580 57.345 -0.626 0.000 2.105 403 W CB -1.114 27.968 29.460 -0.630 0.000 1.639 403 W HN 0.064 nan 8.180 nan 0.000 0.304 404 Y N 1.562 121.923 120.300 0.102 0.000 2.597 404 Y HA -0.126 4.417 4.550 -0.011 0.000 0.336 404 Y C 1.284 177.295 175.900 0.186 0.000 1.216 404 Y CA 1.129 59.373 58.100 0.239 0.000 1.463 404 Y CB 0.395 38.936 38.460 0.136 0.000 1.303 404 Y HN 0.193 nan 8.280 nan 0.000 0.576 405 N N 1.319 120.214 118.700 0.325 0.000 3.039 405 N HA 0.274 5.008 4.740 -0.011 0.000 0.188 405 N C -0.725 174.868 175.510 0.138 0.000 1.310 405 N CA 0.071 53.228 53.050 0.178 0.000 1.111 405 N CB 0.650 39.164 38.487 0.045 0.000 1.311 405 N HN 0.528 nan 8.380 nan 0.000 0.490 406 R N -0.713 119.804 120.500 0.030 0.000 2.593 406 R HA 0.424 4.757 4.340 -0.011 0.000 0.258 406 R C -0.694 175.433 176.300 -0.287 0.000 1.410 406 R CA -0.154 55.874 56.100 -0.119 0.000 1.537 406 R CB -0.017 30.404 30.300 0.203 0.000 1.362 406 R HN 0.280 nan 8.270 nan 0.000 0.734 407 c N -0.290 118.127 118.600 -0.305 0.000 2.553 407 c HA 0.304 4.868 4.570 -0.011 0.000 0.447 407 c C 0.502 174.682 174.090 0.151 0.000 1.351 407 c CA 0.265 56.514 56.329 -0.133 0.000 2.354 407 c CB 0.254 42.642 42.510 -0.204 0.000 2.905 407 c HN 0.717 nan 8.230 nan 0.000 0.554 408 H N -2.400 116.725 119.070 0.091 0.000 3.003 408 H HA 0.544 5.093 4.556 -0.011 0.000 0.327 408 H C -0.254 175.134 175.328 0.101 0.000 1.353 408 H CA 0.176 56.364 56.048 0.232 0.000 1.142 408 H CB 1.259 31.317 29.762 0.493 0.000 1.864 408 H HN -0.069 nan 8.280 nan 0.000 0.529 409 A N 0.737 123.806 122.820 0.414 0.000 2.138 409 A HA 0.701 5.015 4.320 -0.011 0.000 0.203 409 A C 0.574 178.235 177.584 0.128 0.000 1.286 409 A CA 0.654 52.783 52.037 0.153 0.000 0.929 409 A CB 0.326 19.329 19.000 0.004 0.000 0.975 409 A HN 1.085 nan 8.150 nan 0.000 0.480 410 A N -0.187 122.773 122.820 0.234 0.000 2.574 410 A HA 0.643 4.957 4.320 -0.011 0.000 0.297 410 A C -1.466 175.875 177.584 -0.405 0.000 1.062 410 A CA -0.463 51.457 52.037 -0.194 0.000 0.686 410 A CB 0.993 19.530 19.000 -0.772 0.000 1.285 410 A HN 0.162 nan 8.150 nan 0.000 0.403 411 N N 1.916 120.280 118.700 -0.560 0.000 2.710 411 N HA 0.355 5.089 4.740 -0.011 0.000 0.244 411 N C -2.670 172.386 175.510 -0.756 0.000 1.321 411 N CA -1.551 50.897 53.050 -1.003 0.000 0.758 411 N CB 1.624 39.688 38.487 -0.706 0.000 1.284 411 N HN 0.113 nan 8.380 nan 0.000 0.530 412 P HA -0.009 nan 4.420 nan 0.000 0.223 412 P C 0.072 177.136 177.300 -0.393 0.000 1.144 412 P CA 1.023 63.845 63.100 -0.463 0.000 0.783 412 P CB 0.290 31.759 31.700 -0.385 0.000 0.771 413 N N -1.197 117.243 118.700 -0.433 0.000 2.279 413 N HA 0.131 4.865 4.740 -0.011 0.000 0.226 413 N C 0.892 176.359 175.510 -0.072 0.000 1.126 413 N CA 0.098 53.049 53.050 -0.166 0.000 0.846 413 N CB -0.063 38.477 38.487 0.088 0.000 1.050 413 N HN 0.043 nan 8.380 nan 0.000 0.502 414 G N 0.037 108.740 108.800 -0.162 0.000 2.616 414 G HA2 0.189 4.143 3.960 -0.011 0.000 0.268 414 G HA3 0.189 4.143 3.960 -0.011 0.000 0.268 414 G C 0.326 175.208 174.900 -0.030 0.000 1.213 414 G CA -0.544 44.514 45.100 -0.069 0.000 0.926 414 G HN 0.075 nan 8.290 nan 0.000 0.523 415 R N -0.916 119.561 120.500 -0.037 0.000 2.679 415 R HA -0.040 4.294 4.340 -0.011 0.000 0.268 415 R C -0.951 175.265 176.300 -0.141 0.000 1.044 415 R CA -0.091 55.935 56.100 -0.125 0.000 1.105 415 R CB 0.470 30.562 30.300 -0.347 0.000 0.989 415 R HN 0.525 nan 8.270 nan 0.000 0.447 416 Y N 3.130 123.310 120.300 -0.200 0.000 2.691 416 Y HA 0.114 4.657 4.550 -0.012 0.000 0.338 416 Y C -0.696 175.149 175.900 -0.092 0.000 1.148 416 Y CA -0.397 57.653 58.100 -0.085 0.000 1.430 416 Y CB -0.228 38.242 38.460 0.017 0.000 1.303 416 Y HN 0.362 nan 8.280 nan 0.000 0.499 417 Y N 4.040 124.163 120.300 -0.294 0.000 2.402 417 Y HA -0.017 4.527 4.550 -0.011 0.000 0.333 417 Y C 0.425 176.122 175.900 -0.339 0.000 1.076 417 Y CA -0.342 57.586 58.100 -0.286 0.000 1.299 417 Y CB 0.367 38.539 38.460 -0.479 0.000 1.197 417 Y HN 0.556 nan 8.280 nan 0.000 0.517 418 W N 3.768 124.951 121.300 -0.195 0.000 2.190 418 W HA 0.341 4.996 4.660 -0.009 0.000 0.330 418 W C 0.805 176.802 176.519 -0.870 0.000 1.299 418 W CA 1.042 58.146 57.345 -0.402 0.000 1.215 418 W CB 1.062 30.465 29.460 -0.094 0.000 1.147 418 W HN 0.824 nan 8.180 nan 0.000 0.563 419 G N 2.256 109.716 108.800 -2.234 0.000 2.336 419 G HA2 -0.152 3.802 3.960 -0.011 0.000 0.233 419 G HA3 -0.152 3.802 3.960 -0.011 0.000 0.233 419 G C 0.800 174.649 174.900 -1.752 0.000 1.053 419 G CA 0.798 44.936 45.100 -1.602 0.000 0.625 419 G HN 1.815 nan 8.290 nan 0.000 0.511 420 G N -0.321 107.536 108.800 -1.570 0.000 3.146 420 G HA2 -0.088 3.865 3.960 -0.011 0.000 0.242 420 G HA3 -0.088 3.865 3.960 -0.011 0.000 0.242 420 G C 0.180 174.697 174.900 -0.637 0.000 1.853 420 G CA 0.650 45.006 45.100 -1.239 0.000 1.465 420 G HN 1.179 nan 8.290 nan 0.000 0.537 421 Q N 1.284 120.947 119.800 -0.229 0.000 2.386 421 Q HA 0.484 4.818 4.340 -0.011 0.000 0.282 421 Q C -0.357 175.673 176.000 0.050 0.000 1.050 421 Q CA 0.969 56.803 55.803 0.051 0.000 0.918 421 Q CB 0.865 29.652 28.738 0.081 0.000 1.266 421 Q HN 0.981 nan 8.270 nan 0.000 0.423 422 Y N -2.948 117.282 120.300 -0.116 0.000 2.592 422 Y HA 0.561 5.104 4.550 -0.011 0.000 0.334 422 Y C -0.609 175.271 175.900 -0.032 0.000 1.136 422 Y CA -1.239 56.749 58.100 -0.187 0.000 1.042 422 Y CB 0.599 38.710 38.460 -0.582 0.000 1.325 422 Y HN 0.541 nan 8.280 nan 0.000 0.457 423 T N -1.513 112.996 114.554 -0.075 0.000 2.937 423 T HA 0.250 4.594 4.350 -0.011 0.000 0.283 423 T C 0.668 175.267 174.700 -0.169 0.000 1.012 423 T CA -0.333 61.610 62.100 -0.261 0.000 0.997 423 T CB 1.046 69.745 68.868 -0.282 0.000 1.136 423 T HN 1.137 nan 8.240 nan 0.000 0.551 424 W N 1.375 122.421 121.300 -0.424 0.000 2.425 424 W HA -0.007 4.648 4.660 -0.008 0.000 0.277 424 W C 0.330 176.872 176.519 0.039 0.000 1.231 424 W CA 1.296 58.553 57.345 -0.146 0.000 1.248 424 W CB -0.935 28.356 29.460 -0.282 0.000 1.117 424 W HN 0.739 nan 8.180 nan 0.000 0.568 425 D N 0.148 119.838 120.400 -1.183 0.000 2.325 425 D HA 0.007 4.641 4.640 -0.011 0.000 0.234 425 D C 1.622 177.682 176.300 -0.399 0.000 1.122 425 D CA 0.194 53.573 54.000 -1.035 0.000 0.850 425 D CB -0.404 39.602 40.800 -1.322 0.000 0.921 425 D HN 0.263 nan 8.370 nan 0.000 0.513 426 M N -0.005 119.497 119.600 -0.162 0.000 2.740 426 M HA 0.224 4.698 4.480 -0.011 0.000 0.253 426 M C 0.882 177.294 176.300 0.188 0.000 1.341 426 M CA -0.024 55.295 55.300 0.032 0.000 1.176 426 M CB 0.687 33.346 32.600 0.098 0.000 1.310 426 M HN -0.031 nan 8.290 nan 0.000 0.531 427 A N 1.590 124.583 122.820 0.288 0.000 2.492 427 A HA 0.037 4.351 4.320 -0.011 0.000 0.254 427 A C 1.167 178.853 177.584 0.170 0.000 1.091 427 A CA 0.090 52.349 52.037 0.369 0.000 0.768 427 A CB 0.144 19.456 19.000 0.520 0.000 1.028 427 A HN 0.453 nan 8.150 nan 0.000 0.498 428 K N 1.215 121.642 120.400 0.046 0.000 2.127 428 K HA -0.216 4.098 4.320 -0.011 0.000 0.208 428 K C 0.379 176.790 176.600 -0.315 0.000 1.047 428 K CA 2.059 58.224 56.287 -0.203 0.000 0.927 428 K CB -0.155 32.119 32.500 -0.377 0.000 0.716 428 K HN 0.902 nan 8.250 nan 0.000 0.450 429 H N -2.052 117.099 119.070 0.135 0.000 2.785 429 H HA 0.170 4.721 4.556 -0.009 0.000 0.268 429 H C 0.838 176.295 175.328 0.215 0.000 1.153 429 H CA 0.481 56.610 56.048 0.135 0.000 1.111 429 H CB 1.207 31.021 29.762 0.086 0.000 1.633 429 H HN 0.473 nan 8.280 nan 0.000 0.576 430 G N 2.456 111.482 108.800 0.376 0.000 2.187 430 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.261 430 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.261 430 G C 0.740 175.985 174.900 0.575 0.000 1.000 430 G CA 1.039 46.453 45.100 0.524 0.000 0.718 430 G HN 0.588 nan 8.290 nan 0.000 0.519 431 T N -3.141 111.652 114.554 0.397 0.000 2.944 431 T HA 0.538 4.882 4.350 -0.011 0.000 0.284 431 T C 0.228 174.894 174.700 -0.057 0.000 1.010 431 T CA 0.084 62.309 62.100 0.208 0.000 1.025 431 T CB 2.008 70.954 68.868 0.130 0.000 1.079 431 T HN -0.024 nan 8.240 nan 0.000 0.516 432 D N 1.561 121.774 120.400 -0.312 0.000 2.977 432 D HA 0.123 4.757 4.640 -0.011 0.000 0.241 432 D C -0.193 176.027 176.300 -0.134 0.000 1.206 432 D CA -0.531 53.092 54.000 -0.629 0.000 0.902 432 D CB -0.883 39.544 40.800 -0.622 0.000 1.131 432 D HN 0.645 nan 8.370 nan 0.000 0.447 433 D N -0.672 119.740 120.400 0.020 0.000 2.358 433 D HA 0.518 5.151 4.640 -0.011 0.000 0.244 433 D C 0.723 177.084 176.300 0.102 0.000 1.163 433 D CA -0.391 53.642 54.000 0.055 0.000 0.945 433 D CB 0.863 41.734 40.800 0.119 0.000 1.152 433 D HN 0.197 nan 8.370 nan 0.000 0.451 434 G N -1.123 107.692 108.800 0.024 0.000 2.627 434 G HA2 0.095 4.048 3.960 -0.011 0.000 0.680 434 G HA3 0.095 4.048 3.960 -0.011 0.000 0.680 434 G C -0.545 174.335 174.900 -0.033 0.000 1.341 434 G CA -0.610 44.499 45.100 0.015 0.000 0.835 434 G HN 0.791 nan 8.290 nan 0.000 0.643 435 V N 1.175 121.064 119.914 -0.042 0.000 2.624 435 V HA 0.135 4.249 4.120 -0.011 0.000 0.240 435 V C 1.167 177.293 176.094 0.053 0.000 1.041 435 V CA 0.336 62.612 62.300 -0.040 0.000 1.237 435 V CB -0.673 31.136 31.823 -0.025 0.000 1.155 435 V HN 0.702 nan 8.190 nan 0.000 0.479 436 V N 3.884 123.813 119.914 0.026 0.000 2.630 436 V HA 0.494 4.607 4.120 -0.011 0.000 0.305 436 V C -0.098 176.133 176.094 0.228 0.000 1.046 436 V CA -0.632 61.748 62.300 0.133 0.000 0.934 436 V CB 2.371 34.222 31.823 0.048 0.000 1.003 436 V HN 0.904 nan 8.190 nan 0.000 0.451 437 W N 5.683 127.070 121.300 0.145 0.000 1.752 437 W HA 0.270 4.923 4.660 -0.011 0.000 0.308 437 W C 0.447 177.101 176.519 0.224 0.000 0.978 437 W CA -0.641 56.812 57.345 0.179 0.000 1.401 437 W CB 1.177 30.758 29.460 0.202 0.000 1.522 437 W HN 0.634 nan 8.180 nan 0.000 0.359 438 M N 1.009 120.704 119.600 0.159 0.000 2.128 438 M HA -0.343 4.131 4.480 -0.011 0.000 0.253 438 M C 1.556 177.966 176.300 0.185 0.000 1.079 438 M CA 2.183 57.571 55.300 0.147 0.000 1.082 438 M CB -0.368 32.275 32.600 0.071 0.000 1.335 438 M HN 0.214 nan 8.290 nan 0.000 0.401 439 N N -1.512 117.294 118.700 0.176 0.000 2.585 439 N HA -0.184 4.550 4.740 -0.011 0.000 0.188 439 N C 1.102 176.874 175.510 0.437 0.000 1.102 439 N CA 1.011 54.214 53.050 0.255 0.000 0.920 439 N CB 0.051 38.665 38.487 0.212 0.000 0.963 439 N HN 0.527 nan 8.380 nan 0.000 0.447 440 W N 0.939 122.415 121.300 0.294 0.000 4.019 440 W HA 0.262 4.916 4.660 -0.010 0.000 0.212 440 W C 1.297 177.873 176.519 0.095 0.000 0.900 440 W CA 0.481 57.943 57.345 0.196 0.000 2.352 440 W CB -0.085 29.500 29.460 0.209 0.000 1.066 440 W HN -0.402 nan 8.180 nan 0.000 0.765 441 K N 1.294 121.688 120.400 -0.011 0.000 2.404 441 K HA 0.329 4.642 4.320 -0.011 0.000 0.194 441 K C 0.755 177.294 176.600 -0.103 0.000 1.023 441 K CA 0.841 56.900 56.287 -0.380 0.000 1.094 441 K CB -0.061 32.163 32.500 -0.461 0.000 0.841 441 K HN 0.374 nan 8.250 nan 0.000 0.523 442 G N 1.015 109.854 108.800 0.065 0.000 2.698 442 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.233 442 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.233 442 G C -0.282 174.701 174.900 0.138 0.000 1.352 442 G CA -0.067 45.086 45.100 0.087 0.000 0.879 442 G HN 0.240 nan 8.290 nan 0.000 0.567 443 S N -1.285 114.494 115.700 0.132 0.000 2.601 443 S HA 0.478 4.942 4.470 -0.011 0.000 0.271 443 S C 0.359 175.063 174.600 0.173 0.000 1.305 443 S CA 1.147 59.412 58.200 0.109 0.000 1.022 443 S CB -0.033 63.249 63.200 0.136 0.000 0.940 443 S HN 1.688 nan 8.310 nan 0.000 0.525 444 W N 0.719 121.960 121.300 -0.098 0.000 4.706 444 W HA -0.202 4.451 4.660 -0.012 0.000 0.366 444 W C -0.634 175.727 176.519 -0.263 0.000 1.382 444 W CA 0.635 57.633 57.345 -0.579 0.000 0.832 444 W CB -2.276 26.809 29.460 -0.625 0.000 2.504 444 W HN 0.638 nan 8.180 nan 0.000 1.403 445 Y N 0.430 120.839 120.300 0.182 0.000 2.317 445 Y HA 0.589 5.133 4.550 -0.010 0.000 0.325 445 Y C -0.012 176.049 175.900 0.268 0.000 1.066 445 Y CA -1.241 56.993 58.100 0.223 0.000 1.203 445 Y CB 1.095 39.605 38.460 0.083 0.000 1.127 445 Y HN -0.148 nan 8.280 nan 0.000 0.451 446 S N 7.077 122.667 115.700 -0.184 0.000 2.499 446 S HA 0.391 4.854 4.470 -0.011 0.000 0.275 446 S C 0.102 174.644 174.600 -0.098 0.000 1.257 446 S CA -0.683 57.445 58.200 -0.120 0.000 1.050 446 S CB 0.115 63.223 63.200 -0.153 0.000 0.937 446 S HN 0.582 nan 8.310 nan 0.000 0.490 447 M N 3.001 122.643 119.600 0.070 0.000 2.219 447 M HA 0.159 4.633 4.480 -0.011 0.000 0.307 447 M C 1.567 177.781 176.300 -0.144 0.000 1.116 447 M CA 0.435 55.796 55.300 0.102 0.000 1.181 447 M CB -0.219 32.458 32.600 0.128 0.000 1.410 447 M HN 0.704 nan 8.290 nan 0.000 0.454 448 R N 0.523 120.719 120.500 -0.507 0.000 2.156 448 R HA 0.121 4.455 4.340 -0.011 0.000 0.207 448 R C -0.154 175.950 176.300 -0.327 0.000 1.040 448 R CA 0.890 56.413 56.100 -0.962 0.000 1.013 448 R CB 0.688 29.926 30.300 -1.771 0.000 0.931 448 R HN 0.579 nan 8.270 nan 0.000 0.465 449 K N 0.411 120.676 120.400 -0.225 0.000 2.464 449 K HA 0.355 4.669 4.320 -0.011 0.000 0.253 449 K C -1.629 174.900 176.600 -0.118 0.000 0.933 449 K CA -0.884 55.317 56.287 -0.143 0.000 0.801 449 K CB 2.316 34.711 32.500 -0.175 0.000 1.271 449 K HN -0.108 nan 8.250 nan 0.000 0.430 450 M N 1.527 121.055 119.600 -0.121 0.000 2.325 450 M HA 0.329 4.803 4.480 -0.011 0.000 0.285 450 M C -1.933 174.276 176.300 -0.152 0.000 1.119 450 M CA -0.149 55.068 55.300 -0.139 0.000 0.959 450 M CB 2.084 34.623 32.600 -0.102 0.000 1.737 450 M HN 0.626 nan 8.290 nan 0.000 0.486 451 S N 4.341 119.938 115.700 -0.171 0.000 2.579 451 S HA 0.930 5.394 4.470 -0.011 0.000 0.272 451 S C -1.201 173.316 174.600 -0.139 0.000 1.141 451 S CA -0.958 57.149 58.200 -0.155 0.000 0.843 451 S CB 1.852 64.947 63.200 -0.175 0.000 1.122 451 S HN 0.821 nan 8.310 nan 0.000 0.468 452 M N 1.756 121.300 119.600 -0.092 0.000 2.151 452 M HA 0.481 4.954 4.480 -0.011 0.000 0.290 452 M C -1.287 174.984 176.300 -0.047 0.000 0.965 452 M CA -0.312 54.956 55.300 -0.053 0.000 0.930 452 M CB 2.270 34.918 32.600 0.081 0.000 1.560 452 M HN 0.672 nan 8.290 nan 0.000 0.438 453 K N 4.389 124.745 120.400 -0.073 0.000 2.316 453 K HA 0.809 5.123 4.320 -0.011 0.000 0.251 453 K C -0.945 175.813 176.600 0.263 0.000 0.934 453 K CA -0.821 55.503 56.287 0.061 0.000 0.802 453 K CB 2.787 35.252 32.500 -0.059 0.000 1.171 453 K HN 0.717 nan 8.250 nan 0.000 0.426 454 I N -1.563 119.258 120.570 0.419 0.000 2.846 454 I HA 0.691 4.854 4.170 -0.011 0.000 0.307 454 I C -0.974 175.389 176.117 0.410 0.000 1.053 454 I CA -1.021 60.565 61.300 0.477 0.000 1.050 454 I CB 2.276 40.489 38.000 0.355 0.000 1.239 454 I HN 0.643 nan 8.210 nan 0.000 0.439 455 R N 3.756 124.369 120.500 0.188 0.000 2.594 455 R HA 0.515 4.848 4.340 -0.011 0.000 0.265 455 R C -3.054 173.161 176.300 -0.140 0.000 1.070 455 R CA -1.401 54.596 56.100 -0.171 0.000 0.909 455 R CB 2.650 32.450 30.300 -0.834 0.000 1.243 455 R HN 0.409 nan 8.270 nan 0.000 0.455 456 P HA -0.017 nan 4.420 nan 0.000 0.265 456 P C -1.195 175.856 177.300 -0.416 0.000 1.193 456 P CA 0.102 62.990 63.100 -0.353 0.000 0.765 456 P CB 0.213 31.587 31.700 -0.544 0.000 0.823 457 F N 4.812 124.504 119.950 -0.431 0.000 2.375 457 F HA 0.390 4.911 4.527 -0.010 0.000 0.362 457 F C -0.782 174.815 175.800 -0.338 0.000 1.129 457 F CA -0.922 56.903 58.000 -0.290 0.000 1.154 457 F CB -0.369 38.571 39.000 -0.100 0.000 1.205 457 F HN 0.121 nan 8.300 nan 0.000 0.513 458 F N 7.024 126.657 119.950 -0.528 0.000 2.377 458 F HA 0.408 4.929 4.527 -0.010 0.000 0.360 458 F C -1.291 174.034 175.800 -0.792 0.000 1.147 458 F CA -2.281 55.420 58.000 -0.498 0.000 1.170 458 F CB -0.619 38.205 39.000 -0.293 0.000 1.339 458 F HN 0.439 nan 8.300 nan 0.000 0.552 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.794 63.100 -0.509 0.000 0.800 459 P CB 0.000 31.593 31.700 -0.178 0.000 0.726