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 2hod_1_E 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 IRPF 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 -0.426 119.773 120.200 -0.001 0.000 2.204 155 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 155 E C 1.307 177.906 176.600 -0.002 0.000 0.990 155 E CA 1.667 58.066 56.400 -0.001 0.000 0.821 155 E CB -0.305 29.394 29.700 -0.001 0.000 0.750 155 E HN 0.377 nan 8.360 nan 0.000 0.477 156 T N 1.189 115.742 114.554 -0.002 0.000 2.261 156 T HA -0.381 3.969 4.350 -0.000 0.000 0.203 156 T C 1.894 176.593 174.700 -0.002 0.000 1.596 156 T CA 3.348 65.447 62.100 -0.002 0.000 1.039 156 T CB -1.221 67.646 68.868 -0.002 0.000 0.818 156 T HN 0.409 nan 8.240 nan 0.000 0.433 157 V N 0.980 120.893 119.914 -0.002 0.000 2.352 157 V HA -0.341 3.779 4.120 -0.000 0.000 0.263 157 V C 1.471 177.564 176.094 -0.002 0.000 1.103 157 V CA 2.717 65.016 62.300 -0.002 0.000 1.099 157 V CB -1.012 30.810 31.823 -0.002 0.000 0.685 157 V HN 0.660 nan 8.190 nan 0.000 0.455 158 N N -0.710 117.989 118.700 -0.002 0.000 2.230 158 N HA 0.228 4.968 4.740 -0.000 0.000 0.202 158 N C 0.925 176.434 175.510 -0.002 0.000 1.119 158 N CA 0.653 53.702 53.050 -0.002 0.000 0.851 158 N CB 0.764 39.249 38.487 -0.002 0.000 0.990 158 N HN 0.526 nan 8.380 nan 0.000 0.497 159 S N -0.677 115.021 115.700 -0.002 0.000 2.967 159 S HA 0.213 4.683 4.470 -0.000 0.000 0.236 159 S C -0.239 174.360 174.600 -0.002 0.000 0.804 159 S CA -0.528 57.671 58.200 -0.002 0.000 1.223 159 S CB -0.096 63.103 63.200 -0.002 0.000 1.268 159 S HN 0.238 nan 8.310 nan 0.000 0.573 160 N N 0.771 119.469 118.700 -0.002 0.000 3.481 160 N HA 0.319 5.059 4.740 -0.000 0.000 0.239 160 N C 1.357 176.866 175.510 -0.002 0.000 1.127 160 N CA 0.465 53.513 53.050 -0.002 0.000 1.180 160 N CB -0.306 38.179 38.487 -0.002 0.000 1.225 160 N HN 0.245 nan 8.380 nan 0.000 0.857 161 I N 2.821 123.390 120.570 -0.002 0.000 2.113 161 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 161 I C -0.932 175.183 176.117 -0.003 0.000 1.064 161 I CA 1.720 63.019 61.300 -0.003 0.000 1.320 161 I CB -1.306 36.693 38.000 -0.002 0.000 1.028 161 I HN 0.263 nan 8.210 nan 0.000 0.406 162 P HA -0.191 nan 4.420 nan 0.000 0.218 162 P C 0.762 178.060 177.300 -0.004 0.000 1.165 162 P CA 1.780 64.878 63.100 -0.003 0.000 0.922 162 P CB -0.167 31.531 31.700 -0.003 0.000 0.794 163 T N -1.272 113.280 114.554 -0.003 0.000 3.285 163 T HA 0.204 4.554 4.350 -0.000 0.000 0.232 163 T C 0.515 175.213 174.700 -0.004 0.000 0.973 163 T CA 0.141 62.239 62.100 -0.004 0.000 1.023 163 T CB -1.198 67.668 68.868 -0.003 0.000 1.158 163 T HN 0.191 nan 8.240 nan 0.000 0.590 164 N N -0.117 118.580 118.700 -0.004 0.000 1.899 164 N HA 0.136 4.876 4.740 -0.000 0.000 0.223 164 N C 0.747 176.255 175.510 -0.004 0.000 1.411 164 N CA 0.105 53.153 53.050 -0.004 0.000 0.737 164 N CB 0.225 38.711 38.487 -0.003 0.000 1.100 164 N HN 0.191 nan 8.380 nan 0.000 0.527 165 L N 0.634 121.855 121.223 -0.004 0.000 2.624 165 L HA 0.421 4.761 4.340 -0.000 0.000 0.222 165 L C 2.115 178.982 176.870 -0.005 0.000 1.046 165 L CA 0.593 55.430 54.840 -0.005 0.000 0.872 165 L CB -0.485 41.571 42.059 -0.004 0.000 1.190 165 L HN 0.055 nan 8.230 nan 0.000 0.487 166 R N 0.746 121.243 120.500 -0.005 0.000 2.119 166 R HA -0.181 4.159 4.340 -0.000 0.000 0.246 166 R C 1.848 178.144 176.300 -0.006 0.000 1.146 166 R CA 2.684 58.781 56.100 -0.006 0.000 0.962 166 R CB -1.214 29.083 30.300 -0.005 0.000 0.863 166 R HN 0.397 nan 8.270 nan 0.000 0.442 167 V N -0.400 119.510 119.914 -0.006 0.000 2.261 167 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 167 V C 2.575 178.664 176.094 -0.008 0.000 1.047 167 V CA 1.776 64.071 62.300 -0.007 0.000 1.015 167 V CB -0.949 30.870 31.823 -0.007 0.000 0.642 167 V HN 0.172 nan 8.190 nan 0.000 0.446 168 L N 0.035 121.254 121.223 -0.007 0.000 2.642 168 L HA -0.007 4.333 4.340 -0.000 0.000 0.236 168 L C 2.706 179.571 176.870 -0.008 0.000 1.169 168 L CA 1.673 56.508 54.840 -0.008 0.000 0.851 168 L CB -0.760 41.295 42.059 -0.007 0.000 0.968 168 L HN 0.356 nan 8.230 nan 0.000 0.453 169 R N -0.922 119.573 120.500 -0.008 0.000 2.055 169 R HA -0.081 4.259 4.340 -0.000 0.000 0.221 169 R C 2.558 178.852 176.300 -0.009 0.000 1.154 169 R CA 1.206 57.301 56.100 -0.008 0.000 0.975 169 R CB -0.196 30.099 30.300 -0.007 0.000 0.869 169 R HN 0.251 nan 8.270 nan 0.000 0.437 170 S N 0.688 116.382 115.700 -0.010 0.000 2.349 170 S HA -0.132 4.338 4.470 -0.000 0.000 0.216 170 S C 2.059 176.652 174.600 -0.012 0.000 1.033 170 S CA 1.641 59.834 58.200 -0.011 0.000 1.021 170 S CB -0.465 62.729 63.200 -0.010 0.000 0.968 170 S HN 0.371 nan 8.310 nan 0.000 0.426 171 I N 1.242 121.804 120.570 -0.013 0.000 2.182 171 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 171 I C 2.427 178.535 176.117 -0.015 0.000 1.073 171 I CA 1.224 62.516 61.300 -0.015 0.000 1.335 171 I CB -0.568 37.423 38.000 -0.014 0.000 1.031 171 I HN 0.328 nan 8.210 nan 0.000 0.420 172 L N 0.481 121.695 121.223 -0.014 0.000 2.056 172 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 172 L C 2.477 179.339 176.870 -0.014 0.000 1.078 172 L CA 1.764 56.595 54.840 -0.014 0.000 0.749 172 L CB -0.749 41.303 42.059 -0.012 0.000 0.901 172 L HN 0.223 nan 8.230 nan 0.000 0.433 173 E N -1.038 119.154 120.200 -0.013 0.000 2.047 173 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 173 E C 1.905 178.496 176.600 -0.015 0.000 0.987 173 E CA 0.928 57.320 56.400 -0.013 0.000 0.799 173 E CB -0.231 29.461 29.700 -0.012 0.000 0.752 173 E HN 0.430 nan 8.360 nan 0.000 0.449 174 N N 1.556 120.247 118.700 -0.016 0.000 2.021 174 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 174 N C 1.896 177.395 175.510 -0.020 0.000 1.041 174 N CA 1.319 54.358 53.050 -0.018 0.000 0.862 174 N CB -0.336 38.140 38.487 -0.018 0.000 1.048 174 N HN 0.138 nan 8.380 nan 0.000 0.427 175 L N 0.582 121.793 121.223 -0.020 0.000 2.189 175 L HA -0.158 4.181 4.340 -0.000 0.000 0.214 175 L C 2.701 179.558 176.870 -0.021 0.000 1.097 175 L CA 1.008 55.834 54.840 -0.022 0.000 0.764 175 L CB -0.390 41.656 42.059 -0.022 0.000 0.900 175 L HN 0.322 nan 8.230 nan 0.000 0.436 176 R N -0.064 120.425 120.500 -0.019 0.000 2.075 176 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 176 R C 2.021 178.309 176.300 -0.019 0.000 1.114 176 R CA 1.354 57.444 56.100 -0.018 0.000 0.972 176 R CB 0.037 30.328 30.300 -0.016 0.000 0.869 176 R HN 0.141 nan 8.270 nan 0.000 0.437 177 S N 0.548 116.237 115.700 -0.019 0.000 2.660 177 S HA 0.089 4.559 4.470 -0.000 0.000 0.223 177 S C 0.930 175.517 174.600 -0.022 0.000 0.963 177 S CA 0.184 58.372 58.200 -0.020 0.000 0.932 177 S CB 0.264 63.453 63.200 -0.018 0.000 0.775 177 S HN 0.221 nan 8.310 nan 0.000 0.531 178 K N 1.276 121.662 120.400 -0.023 0.000 2.240 178 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 178 K C 1.775 178.359 176.600 -0.026 0.000 1.053 178 K CA 0.332 56.604 56.287 -0.026 0.000 0.973 178 K CB -0.433 32.050 32.500 -0.027 0.000 0.924 178 K HN 0.310 nan 8.250 nan 0.000 0.477 179 I N 2.548 123.103 120.570 -0.025 0.000 2.264 179 I HA -0.352 3.817 4.170 -0.000 0.000 0.248 179 I C 2.480 178.582 176.117 -0.025 0.000 1.111 179 I CA 1.636 62.921 61.300 -0.025 0.000 1.382 179 I CB -0.312 37.675 38.000 -0.023 0.000 1.060 179 I HN 0.220 nan 8.210 nan 0.000 0.418 180 Q N 0.944 120.729 119.800 -0.024 0.000 2.123 180 Q HA -0.181 4.158 4.340 -0.000 0.000 0.199 180 Q C 2.093 178.076 176.000 -0.028 0.000 0.966 180 Q CA 1.256 57.044 55.803 -0.025 0.000 0.845 180 Q CB -0.485 28.240 28.738 -0.022 0.000 0.907 180 Q HN 0.141 nan 8.270 nan 0.000 0.439 181 K N 0.329 120.713 120.400 -0.028 0.000 2.211 181 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 181 K C 1.717 178.296 176.600 -0.034 0.000 1.050 181 K CA 0.741 57.010 56.287 -0.031 0.000 0.945 181 K CB -0.058 32.424 32.500 -0.029 0.000 0.732 181 K HN 0.316 nan 8.250 nan 0.000 0.451 182 L N 0.609 121.813 121.223 -0.032 0.000 2.084 182 L HA -0.062 4.277 4.340 -0.000 0.000 0.202 182 L C 2.078 178.927 176.870 -0.035 0.000 1.074 182 L CA 1.352 56.172 54.840 -0.033 0.000 0.757 182 L CB -1.042 40.999 42.059 -0.030 0.000 0.918 182 L HN 0.216 nan 8.230 nan 0.000 0.444 183 E N 0.240 120.421 120.200 -0.033 0.000 2.209 183 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 183 E C 2.131 178.706 176.600 -0.041 0.000 0.993 183 E CA 1.475 57.855 56.400 -0.033 0.000 0.819 183 E CB 0.026 29.709 29.700 -0.029 0.000 0.745 183 E HN 0.552 nan 8.360 nan 0.000 0.477 184 S N 1.370 117.043 115.700 -0.045 0.000 2.326 184 S HA -0.182 4.288 4.470 -0.000 0.000 0.211 184 S C 1.721 176.278 174.600 -0.072 0.000 1.031 184 S CA 0.776 58.943 58.200 -0.056 0.000 0.985 184 S CB -0.549 62.620 63.200 -0.051 0.000 0.961 184 S HN 0.077 nan 8.310 nan 0.000 0.436 185 D N 1.316 121.676 120.400 -0.068 0.000 2.248 185 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 185 D C 2.041 178.293 176.300 -0.080 0.000 1.013 185 D CA 1.538 55.492 54.000 -0.075 0.000 0.883 185 D CB -0.417 40.352 40.800 -0.052 0.000 0.915 185 D HN 0.273 nan 8.370 nan 0.000 0.448 186 V N 0.483 120.361 119.914 -0.060 0.000 2.261 186 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 186 V C 2.625 178.677 176.094 -0.069 0.000 1.047 186 V CA 1.811 64.080 62.300 -0.051 0.000 1.015 186 V CB -0.554 31.247 31.823 -0.036 0.000 0.642 186 V HN 0.141 nan 8.190 nan 0.000 0.446 187 S N 0.011 115.667 115.700 -0.074 0.000 2.370 187 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 187 S C 2.213 176.728 174.600 -0.141 0.000 1.033 187 S CA 1.439 59.589 58.200 -0.083 0.000 1.011 187 S CB -0.575 62.583 63.200 -0.070 0.000 0.852 187 S HN 0.655 nan 8.310 nan 0.000 0.457 188 A N 1.367 124.074 122.820 -0.188 0.000 1.859 188 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 188 A C 2.138 179.447 177.584 -0.459 0.000 1.198 188 A CA 2.188 54.012 52.037 -0.356 0.000 0.629 188 A CB -1.019 17.786 19.000 -0.325 0.000 0.830 188 A HN 0.443 nan 8.150 nan 0.000 0.446 189 Q N -0.679 118.968 119.800 -0.256 0.000 2.135 189 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 189 Q C 2.051 178.027 176.000 -0.041 0.000 0.981 189 Q CA 2.082 57.821 55.803 -0.108 0.000 0.856 189 Q CB -0.416 28.311 28.738 -0.017 0.000 0.902 189 Q HN 0.702 nan 8.270 nan 0.000 0.425 190 M N -0.168 119.398 119.600 -0.057 0.000 2.073 190 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 190 M C 2.140 178.440 176.300 0.000 0.000 1.070 190 M CA 1.941 57.229 55.300 -0.020 0.000 1.103 190 M CB -0.453 32.130 32.600 -0.029 0.000 1.321 190 M HN 0.256 nan 8.290 nan 0.000 0.405 191 E N 0.351 120.530 120.200 -0.035 0.000 2.031 191 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 191 E C 1.576 178.257 176.600 0.136 0.000 0.994 191 E CA 1.522 57.932 56.400 0.016 0.000 0.800 191 E CB -0.454 29.228 29.700 -0.031 0.000 0.752 191 E HN 0.634 nan 8.360 nan 0.000 0.447 192 Y N -0.681 119.620 120.300 0.001 0.000 2.821 192 Y HA -0.224 4.326 4.550 -0.000 0.000 0.300 192 Y C 1.839 177.742 175.900 0.005 0.000 1.162 192 Y CA -0.166 57.935 58.100 0.003 0.000 1.424 192 Y CB -0.114 38.347 38.460 0.002 0.000 0.972 192 Y HN 0.195 nan 8.280 nan 0.000 0.561 193 C N -2.241 117.150 119.300 0.152 0.000 3.403 193 C HA 0.116 4.576 4.460 -0.000 0.000 0.317 193 C C 2.312 177.338 174.990 0.059 0.000 1.346 193 C CA -0.606 58.465 59.018 0.089 0.000 1.743 193 C CB -0.471 27.312 27.740 0.070 0.000 2.308 193 C HN 0.451 nan 8.230 nan 0.000 0.675 194 R N 2.092 122.628 120.500 0.058 0.000 2.103 194 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 194 R C 0.920 177.240 176.300 0.033 0.000 1.142 194 R CA 1.774 57.898 56.100 0.040 0.000 0.960 194 R CB -0.271 30.052 30.300 0.039 0.000 0.858 194 R HN 0.672 nan 8.270 nan 0.000 0.439 195 T N 0.291 114.866 114.554 0.035 0.000 2.771 195 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 195 T C -2.073 172.638 174.700 0.019 0.000 0.954 195 T CA -1.763 60.350 62.100 0.022 0.000 1.045 195 T CB 1.711 70.588 68.868 0.015 0.000 0.917 195 T HN 0.015 nan 8.240 nan 0.000 0.484 196 P HA 0.368 nan 4.420 nan 0.000 0.279 196 P C -0.046 177.258 177.300 0.007 0.000 1.282 196 P CA -0.672 62.437 63.100 0.015 0.000 0.788 196 P CB 0.464 32.173 31.700 0.015 0.000 1.139 197 C N -1.365 117.940 119.300 0.009 0.000 2.382 197 C HA 0.864 5.324 4.460 -0.000 0.000 0.363 197 C C 0.547 175.540 174.990 0.004 0.000 1.213 197 C CA -0.273 58.747 59.018 0.004 0.000 2.363 197 C CB 0.313 28.058 27.740 0.009 0.000 2.397 197 C HN 0.717 nan 8.230 nan 0.000 0.573 198 T N -0.508 114.046 114.554 -0.000 0.000 2.864 198 T HA 0.875 5.225 4.350 -0.000 0.000 0.289 198 T C -0.444 174.255 174.700 -0.001 0.000 1.082 198 T CA -0.284 61.816 62.100 -0.000 0.000 1.009 198 T CB 1.161 70.027 68.868 -0.004 0.000 1.234 198 T HN 2.107 nan 8.240 nan 0.000 0.526 199 V N -2.937 116.976 119.914 -0.002 0.000 3.264 199 V HA 0.846 4.966 4.120 -0.000 0.000 0.294 199 V C -1.126 174.965 176.094 -0.006 0.000 1.429 199 V CA -0.999 61.299 62.300 -0.004 0.000 1.053 199 V CB 1.799 33.624 31.823 0.003 0.000 1.128 199 V HN 1.002 nan 8.190 nan 0.000 0.452 200 S N 0.742 116.435 115.700 -0.011 0.000 2.395 200 S HA 0.408 4.878 4.470 -0.000 0.000 0.207 200 S C -0.530 174.064 174.600 -0.010 0.000 1.454 200 S CA -0.349 57.844 58.200 -0.011 0.000 1.211 200 S CB 0.663 63.853 63.200 -0.017 0.000 1.093 200 S HN 0.920 nan 8.310 nan 0.000 0.472 201 c N 3.946 122.547 118.600 0.001 0.000 2.125 201 c HA 0.338 4.908 4.570 -0.000 0.000 0.355 201 c C 0.627 174.723 174.090 0.010 0.000 1.047 201 c CA -1.588 54.748 56.329 0.011 0.000 1.501 201 c CB -1.635 40.887 42.510 0.021 0.000 1.783 201 c HN 0.662 nan 8.230 nan 0.000 0.455 202 N N 2.423 121.131 118.700 0.013 0.000 2.440 202 N HA 0.077 4.817 4.740 -0.000 0.000 0.265 202 N C -0.112 175.393 175.510 -0.007 0.000 1.239 202 N CA 0.050 53.104 53.050 0.007 0.000 0.909 202 N CB 0.595 39.091 38.487 0.015 0.000 1.066 202 N HN 0.441 nan 8.380 nan 0.000 0.474 203 I N 3.964 124.525 120.570 -0.015 0.000 2.662 203 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 203 I C -1.657 174.426 176.117 -0.058 0.000 1.161 203 I CA -1.315 59.966 61.300 -0.033 0.000 1.415 203 I CB -0.532 37.459 38.000 -0.015 0.000 1.385 203 I HN 0.269 nan 8.210 nan 0.000 0.552 204 P HA 0.119 nan 4.420 nan 0.000 0.274 204 P C 1.094 178.353 177.300 -0.067 0.000 1.291 204 P CA -0.140 62.855 63.100 -0.175 0.000 0.815 204 P CB 0.612 32.030 31.700 -0.470 0.000 0.897 205 V N 4.003 123.892 119.914 -0.040 0.000 2.271 205 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 205 V C 1.606 177.712 176.094 0.020 0.000 1.037 205 V CA 1.971 64.265 62.300 -0.010 0.000 1.077 205 V CB -1.033 30.782 31.823 -0.012 0.000 0.712 205 V HN 0.415 nan 8.190 nan 0.000 0.487 206 V N 0.971 120.907 119.914 0.038 0.000 2.726 206 V HA 0.168 4.288 4.120 -0.000 0.000 0.304 206 V C 0.346 176.487 176.094 0.078 0.000 1.115 206 V CA 1.471 63.802 62.300 0.052 0.000 1.264 206 V CB 0.792 32.651 31.823 0.061 0.000 0.867 206 V HN 0.764 nan 8.190 nan 0.000 0.498 207 S N 3.884 119.592 115.700 0.013 0.000 2.697 207 S HA 1.008 5.477 4.470 -0.000 0.000 0.289 207 S C -0.388 174.173 174.600 -0.065 0.000 1.149 207 S CA 0.099 58.289 58.200 -0.016 0.000 0.850 207 S CB 1.959 65.146 63.200 -0.021 0.000 1.151 207 S HN 1.814 nan 8.310 nan 0.000 0.491 208 G N 0.666 109.407 108.800 -0.097 0.000 2.441 208 G HA2 0.301 4.261 3.960 -0.000 0.000 0.294 208 G HA3 0.301 4.261 3.960 -0.000 0.000 0.294 208 G C -0.423 174.403 174.900 -0.123 0.000 1.393 208 G CA -0.612 44.425 45.100 -0.106 0.000 0.796 208 G HN 0.613 nan 8.290 nan 0.000 0.494 209 K N -0.245 120.091 120.400 -0.105 0.000 2.160 209 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 209 K C 0.561 177.089 176.600 -0.120 0.000 1.047 209 K CA 2.192 58.419 56.287 -0.100 0.000 0.930 209 K CB -0.102 32.357 32.500 -0.070 0.000 0.720 209 K HN 0.653 nan 8.250 nan 0.000 0.450 210 E N -2.986 117.135 120.200 -0.131 0.000 2.388 210 E HA 0.126 4.476 4.350 -0.000 0.000 0.269 210 E C 0.278 176.772 176.600 -0.177 0.000 1.172 210 E CA -0.634 55.685 56.400 -0.135 0.000 0.887 210 E CB -0.211 29.438 29.700 -0.085 0.000 1.544 210 E HN -0.137 nan 8.360 nan 0.000 0.451 211 c N -0.131 118.362 118.600 -0.178 0.000 2.425 211 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 211 c C 2.185 176.128 174.090 -0.245 0.000 1.280 211 c CA 1.409 57.587 56.329 -0.250 0.000 1.744 211 c CB -0.882 41.518 42.510 -0.183 0.000 1.989 211 c HN 0.928 nan 8.230 nan 0.000 0.491 212 E N 1.254 121.322 120.200 -0.221 0.000 2.401 212 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 212 E C 1.877 178.360 176.600 -0.195 0.000 1.023 212 E CA 1.285 57.541 56.400 -0.240 0.000 0.859 212 E CB -0.312 29.233 29.700 -0.259 0.000 0.780 212 E HN 0.752 nan 8.360 nan 0.000 0.523 213 E N -0.523 119.569 120.200 -0.178 0.000 2.206 213 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 213 E C 1.861 178.363 176.600 -0.163 0.000 0.935 213 E CA 0.347 56.658 56.400 -0.149 0.000 0.875 213 E CB -0.038 29.588 29.700 -0.124 0.000 0.841 213 E HN 0.368 nan 8.360 nan 0.000 0.477 214 I N 1.706 122.148 120.570 -0.213 0.000 2.454 214 I HA -0.223 3.946 4.170 -0.000 0.000 0.254 214 I C 2.486 178.460 176.117 -0.239 0.000 1.156 214 I CA 0.699 61.846 61.300 -0.254 0.000 1.433 214 I CB -0.109 37.628 38.000 -0.438 0.000 1.082 214 I HN 0.274 nan 8.210 nan 0.000 0.432 215 I N 1.130 121.562 120.570 -0.230 0.000 2.133 215 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 215 I C 1.992 178.033 176.117 -0.126 0.000 1.074 215 I CA 1.378 62.572 61.300 -0.176 0.000 1.342 215 I CB -0.048 37.850 38.000 -0.170 0.000 1.053 215 I HN 0.125 nan 8.210 nan 0.000 0.404 216 R N 1.027 121.452 120.500 -0.125 0.000 2.389 216 R HA -0.057 4.282 4.340 -0.000 0.000 0.210 216 R C 0.694 176.945 176.300 -0.083 0.000 1.157 216 R CA 0.368 56.408 56.100 -0.099 0.000 1.169 216 R CB -0.203 30.035 30.300 -0.103 0.000 1.004 216 R HN 0.407 nan 8.270 nan 0.000 0.482 217 K N -1.163 119.187 120.400 -0.083 0.000 2.553 217 K HA 0.171 4.490 4.320 -0.000 0.000 0.205 217 K C 0.607 177.178 176.600 -0.047 0.000 1.168 217 K CA 0.370 56.618 56.287 -0.064 0.000 1.043 217 K CB 1.904 34.362 32.500 -0.070 0.000 0.967 217 K HN 0.268 nan 8.250 nan 0.000 0.585 218 G N 0.804 109.575 108.800 -0.047 0.000 2.227 218 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.168 218 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.168 218 G C 0.288 175.182 174.900 -0.011 0.000 1.006 218 G CA -0.437 44.647 45.100 -0.026 0.000 0.684 218 G HN 0.282 nan 8.290 nan 0.000 0.489 219 G N 1.130 109.907 108.800 -0.040 0.000 2.741 219 G HA2 0.521 4.481 3.960 -0.000 0.000 0.301 219 G HA3 0.521 4.481 3.960 -0.000 0.000 0.301 219 G C 0.727 175.604 174.900 -0.038 0.000 0.834 219 G CA 0.596 45.675 45.100 -0.035 0.000 1.683 219 G HN 0.689 nan 8.290 nan 0.000 0.506 220 E N 1.026 121.234 120.200 0.014 0.000 2.389 220 E HA 0.024 4.374 4.350 -0.000 0.000 0.199 220 E C 1.144 177.761 176.600 0.027 0.000 0.978 220 E CA -0.029 56.374 56.400 0.005 0.000 0.912 220 E CB 0.232 29.930 29.700 -0.004 0.000 0.907 220 E HN 0.355 nan 8.360 nan 0.000 0.494 221 T N -0.130 114.459 114.554 0.059 0.000 2.927 221 T HA 0.358 4.707 4.350 -0.000 0.000 0.281 221 T C -0.353 174.416 174.700 0.115 0.000 0.998 221 T CA -0.586 61.540 62.100 0.042 0.000 1.019 221 T CB 1.702 70.530 68.868 -0.068 0.000 1.061 221 T HN -0.025 nan 8.240 nan 0.000 0.518 222 S N 2.226 117.972 115.700 0.077 0.000 2.449 222 S HA 0.634 5.104 4.470 -0.000 0.000 0.310 222 S C -0.620 173.987 174.600 0.012 0.000 1.096 222 S CA -0.686 57.569 58.200 0.090 0.000 1.095 222 S CB 0.677 63.976 63.200 0.166 0.000 1.007 222 S HN 0.903 nan 8.310 nan 0.000 0.474 223 E N 2.087 122.143 120.200 -0.241 0.000 2.050 223 E HA 0.157 4.506 4.350 -0.000 0.000 0.243 223 E C -1.298 174.991 176.600 -0.519 0.000 1.580 223 E CA -0.945 55.260 56.400 -0.325 0.000 0.976 223 E CB 0.483 30.116 29.700 -0.113 0.000 1.509 223 E HN 0.466 nan 8.360 nan 0.000 0.520 224 M N 2.098 121.568 119.600 -0.217 0.000 2.105 224 M HA 0.323 4.803 4.480 -0.000 0.000 0.350 224 M C -1.704 174.516 176.300 -0.134 0.000 1.308 224 M CA -0.204 55.044 55.300 -0.086 0.000 1.108 224 M CB -0.063 32.562 32.600 0.041 0.000 1.622 224 M HN 0.600 nan 8.290 nan 0.000 0.468 225 Y N 4.207 124.438 120.300 -0.114 0.000 2.956 225 Y HA 0.664 5.214 4.550 -0.000 0.000 0.354 225 Y C -0.811 175.046 175.900 -0.072 0.000 1.248 225 Y CA -0.697 57.347 58.100 -0.092 0.000 1.158 225 Y CB 0.703 39.095 38.460 -0.112 0.000 1.418 225 Y HN 0.612 nan 8.280 nan 0.000 0.763 226 L N 1.528 122.831 121.223 0.133 0.000 2.482 226 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 226 L C -0.993 175.831 176.870 -0.076 0.000 0.967 226 L CA -0.320 54.524 54.840 0.006 0.000 0.851 226 L CB 1.007 43.068 42.059 0.002 0.000 1.242 226 L HN 0.452 nan 8.230 nan 0.000 0.404 227 I N 0.714 121.152 120.570 -0.220 0.000 3.076 227 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 227 I C -0.623 175.253 176.117 -0.402 0.000 1.053 227 I CA -0.708 60.411 61.300 -0.302 0.000 1.048 227 I CB 1.857 39.648 38.000 -0.349 0.000 1.264 227 I HN 0.729 nan 8.210 nan 0.000 0.498 228 Q N 2.608 122.230 119.800 -0.297 0.000 3.345 228 Q HA 0.325 4.665 4.340 -0.000 0.000 0.204 228 Q C -2.633 173.287 176.000 -0.133 0.000 0.847 228 Q CA -1.354 54.318 55.803 -0.218 0.000 0.780 228 Q CB 1.844 30.508 28.738 -0.123 0.000 1.426 228 Q HN 0.503 nan 8.270 nan 0.000 0.460 229 P HA -0.128 nan 4.420 nan 0.000 0.198 229 P C 0.010 177.301 177.300 -0.015 0.000 1.020 229 P CA 0.662 63.736 63.100 -0.042 0.000 0.835 229 P CB -0.060 31.645 31.700 0.009 0.000 0.659 230 D N -0.506 119.904 120.400 0.016 0.000 2.382 230 D HA 0.025 4.665 4.640 -0.000 0.000 0.259 230 D C 1.233 177.543 176.300 0.017 0.000 1.224 230 D CA 0.180 54.192 54.000 0.020 0.000 0.894 230 D CB 0.186 41.008 40.800 0.036 0.000 1.127 230 D HN -0.118 nan 8.370 nan 0.000 0.487 231 S N 2.267 117.970 115.700 0.006 0.000 2.528 231 S HA -0.105 4.365 4.470 -0.000 0.000 0.244 231 S C 0.699 175.308 174.600 0.016 0.000 0.982 231 S CA 0.290 58.493 58.200 0.005 0.000 0.953 231 S CB -0.128 63.071 63.200 -0.002 0.000 0.754 231 S HN 0.471 nan 8.310 nan 0.000 0.529 232 S N 1.349 117.063 115.700 0.022 0.000 3.812 232 S HA 0.489 4.959 4.470 -0.000 0.000 0.195 232 S C -0.592 174.032 174.600 0.039 0.000 1.460 232 S CA -0.225 57.991 58.200 0.026 0.000 1.052 232 S CB 0.220 63.435 63.200 0.024 0.000 1.385 232 S HN 0.338 nan 8.310 nan 0.000 0.490 233 V N 1.589 121.529 119.914 0.044 0.000 2.715 233 V HA 0.130 4.250 4.120 -0.000 0.000 0.243 233 V C -1.072 175.064 176.094 0.070 0.000 1.832 233 V CA -0.930 61.409 62.300 0.064 0.000 0.819 233 V CB 1.229 33.107 31.823 0.092 0.000 1.319 233 V HN 0.420 nan 8.190 nan 0.000 0.495 234 K N 6.464 126.905 120.400 0.069 0.000 2.414 234 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 234 K C -2.170 174.490 176.600 0.100 0.000 0.993 234 K CA -0.566 55.760 56.287 0.065 0.000 0.964 234 K CB 0.840 33.373 32.500 0.056 0.000 0.925 234 K HN 0.613 nan 8.250 nan 0.000 0.487 235 P HA -0.065 nan 4.420 nan 0.000 0.271 235 P C -1.296 176.097 177.300 0.155 0.000 1.228 235 P CA 0.584 63.696 63.100 0.020 0.000 0.797 235 P CB 0.047 31.737 31.700 -0.017 0.000 0.914 236 Y N -3.349 116.952 120.300 0.001 0.000 2.565 236 Y HA 0.500 5.050 4.550 -0.000 0.000 0.330 236 Y C -0.696 175.199 175.900 -0.007 0.000 1.150 236 Y CA -1.456 56.641 58.100 -0.006 0.000 1.055 236 Y CB 0.913 39.368 38.460 -0.008 0.000 1.337 236 Y HN 0.110 nan 8.280 nan 0.000 0.457 237 R N 2.082 122.719 120.500 0.229 0.000 2.491 237 R HA 0.653 4.993 4.340 -0.000 0.000 0.283 237 R C -1.094 175.309 176.300 0.171 0.000 1.072 237 R CA -0.642 55.533 56.100 0.127 0.000 1.048 237 R CB 1.571 31.899 30.300 0.046 0.000 0.983 237 R HN 0.655 nan 8.270 nan 0.000 0.450 238 V N 2.952 122.943 119.914 0.128 0.000 3.206 238 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 238 V C -1.805 174.394 176.094 0.175 0.000 1.257 238 V CA -0.868 61.527 62.300 0.158 0.000 1.057 238 V CB 2.428 34.388 31.823 0.228 0.000 1.075 238 V HN 0.687 nan 8.190 nan 0.000 0.443 239 Y N 2.666 123.100 120.300 0.224 0.000 2.353 239 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 239 Y C 0.150 176.190 175.900 0.234 0.000 0.972 239 Y CA -0.251 58.002 58.100 0.256 0.000 1.157 239 Y CB 1.007 39.678 38.460 0.352 0.000 1.157 239 Y HN 0.707 nan 8.280 nan 0.000 0.495 240 c N 4.922 123.362 118.600 -0.266 0.000 2.463 240 c HA 0.294 4.863 4.570 -0.000 0.000 0.380 240 c C -0.247 173.828 174.090 -0.024 0.000 1.264 240 c CA -0.350 55.920 56.329 -0.099 0.000 2.161 240 c CB 0.406 42.799 42.510 -0.196 0.000 2.515 240 c HN 0.760 nan 8.230 nan 0.000 0.565 241 D N 3.013 123.501 120.400 0.147 0.000 2.469 241 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 241 D C -0.089 176.337 176.300 0.209 0.000 1.173 241 D CA -0.312 53.831 54.000 0.238 0.000 0.882 241 D CB 0.773 41.761 40.800 0.313 0.000 1.129 241 D HN 0.339 nan 8.370 nan 0.000 0.549 242 M N 2.835 122.515 119.600 0.132 0.000 2.673 242 M HA 0.261 4.741 4.480 -0.000 0.000 0.334 242 M C -0.176 176.183 176.300 0.099 0.000 1.211 242 M CA -0.103 55.249 55.300 0.086 0.000 0.962 242 M CB -0.498 32.111 32.600 0.015 0.000 1.343 242 M HN 0.183 nan 8.290 nan 0.000 0.511 243 N N -0.183 118.599 118.700 0.135 0.000 2.979 243 N HA 0.063 4.803 4.740 -0.000 0.000 0.247 243 N C 0.013 175.587 175.510 0.106 0.000 1.012 243 N CA 0.234 53.342 53.050 0.097 0.000 1.061 243 N CB -0.073 38.459 38.487 0.076 0.000 1.677 243 N HN 0.048 nan 8.380 nan 0.000 0.558 244 T N 2.494 117.103 114.554 0.090 0.000 2.933 244 T HA -0.038 4.312 4.350 -0.000 0.000 0.306 244 T C -0.108 174.675 174.700 0.138 0.000 1.045 244 T CA 0.434 62.543 62.100 0.016 0.000 1.143 244 T CB 0.052 68.837 68.868 -0.138 0.000 1.003 244 T HN 0.213 nan 8.240 nan 0.000 0.540 245 E N 2.626 122.884 120.200 0.098 0.000 2.038 245 E HA -0.336 4.014 4.350 -0.000 0.000 0.181 245 E C 0.487 177.282 176.600 0.326 0.000 1.383 245 E CA 0.469 56.995 56.400 0.210 0.000 0.677 245 E CB -1.384 28.463 29.700 0.245 0.000 1.051 245 E HN 0.811 nan 8.360 nan 0.000 0.317 246 N N -2.022 116.790 118.700 0.186 0.000 2.965 246 N HA -0.247 4.493 4.740 -0.000 0.000 0.232 246 N C 0.388 175.959 175.510 0.103 0.000 0.913 246 N CA 1.603 54.720 53.050 0.112 0.000 0.981 246 N CB -1.020 37.500 38.487 0.054 0.000 1.077 246 N HN 0.812 nan 8.380 nan 0.000 0.589 247 G N -1.356 107.592 108.800 0.246 0.000 2.693 247 G HA2 0.296 4.256 3.960 -0.000 0.000 0.226 247 G HA3 0.296 4.256 3.960 -0.000 0.000 0.226 247 G C 0.785 175.621 174.900 -0.106 0.000 1.354 247 G CA 0.574 45.790 45.100 0.193 0.000 0.873 247 G HN 1.529 nan 8.290 nan 0.000 0.562 248 G N -2.371 106.356 108.800 -0.122 0.000 2.176 248 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.252 248 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.252 248 G C 0.223 174.915 174.900 -0.347 0.000 1.024 248 G CA 1.120 46.061 45.100 -0.265 0.000 0.755 248 G HN 1.520 nan 8.290 nan 0.000 0.507 249 W N 0.223 121.497 121.300 -0.044 0.000 2.391 249 W HA 0.602 5.262 4.660 -0.000 0.000 0.311 249 W C 0.490 177.011 176.519 0.003 0.000 1.087 249 W CA -0.604 56.732 57.345 -0.016 0.000 1.209 249 W CB 1.386 30.843 29.460 -0.006 0.000 1.273 249 W HN 0.050 nan 8.180 nan 0.000 0.482 250 T N 3.394 118.080 114.554 0.220 0.000 2.744 250 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 250 T C -0.020 174.819 174.700 0.233 0.000 0.957 250 T CA -0.577 61.632 62.100 0.181 0.000 1.002 250 T CB 0.569 69.508 68.868 0.117 0.000 0.919 250 T HN 0.063 nan 8.240 nan 0.000 0.468 251 V N 5.868 125.946 119.914 0.273 0.000 2.572 251 V HA 0.086 4.205 4.120 -0.000 0.000 0.291 251 V C 0.815 176.978 176.094 0.115 0.000 1.039 251 V CA -0.096 62.323 62.300 0.198 0.000 1.055 251 V CB 0.425 32.409 31.823 0.268 0.000 0.969 251 V HN 0.760 nan 8.190 nan 0.000 0.482 252 I N 2.093 122.625 120.570 -0.063 0.000 3.313 252 I HA 0.164 4.334 4.170 -0.000 0.000 0.233 252 I C 0.921 176.761 176.117 -0.461 0.000 1.050 252 I CA 0.965 62.138 61.300 -0.212 0.000 1.499 252 I CB -0.478 37.404 38.000 -0.195 0.000 1.373 252 I HN 0.584 nan 8.210 nan 0.000 0.458 253 Q N 1.884 121.460 119.800 -0.374 0.000 2.266 253 Q HA 0.340 4.680 4.340 -0.000 0.000 0.261 253 Q C -1.510 174.352 176.000 -0.230 0.000 0.985 253 Q CA -0.265 55.416 55.803 -0.203 0.000 0.873 253 Q CB 2.283 31.173 28.738 0.253 0.000 1.306 253 Q HN 0.374 nan 8.270 nan 0.000 0.447 254 N N 1.614 120.187 118.700 -0.211 0.000 2.493 254 N HA 0.357 5.097 4.740 -0.000 0.000 0.279 254 N C -1.872 173.561 175.510 -0.129 0.000 1.082 254 N CA -0.395 52.526 53.050 -0.214 0.000 0.963 254 N CB 1.135 39.413 38.487 -0.348 0.000 1.627 254 N HN 0.429 nan 8.380 nan 0.000 0.499 255 R N 1.923 122.322 120.500 -0.169 0.000 2.686 255 R HA 0.457 4.797 4.340 -0.000 0.000 0.286 255 R C -0.256 175.925 176.300 -0.197 0.000 0.969 255 R CA -0.416 55.547 56.100 -0.228 0.000 0.898 255 R CB 1.646 31.802 30.300 -0.240 0.000 1.183 255 R HN 0.865 nan 8.270 nan 0.000 0.456 256 Q N -0.302 119.330 119.800 -0.281 0.000 1.842 256 Q HA 0.142 4.482 4.340 -0.000 0.000 0.180 256 Q C -0.525 175.283 176.000 -0.321 0.000 0.751 256 Q CA -0.252 55.411 55.803 -0.234 0.000 0.861 256 Q CB 1.018 29.653 28.738 -0.171 0.000 1.223 256 Q HN 0.686 nan 8.270 nan 0.000 0.401 257 D N -1.116 118.842 120.400 -0.736 0.000 3.024 257 D HA 0.030 4.670 4.640 -0.000 0.000 0.354 257 D C 0.481 176.141 176.300 -1.066 0.000 1.431 257 D CA 0.059 53.613 54.000 -0.744 0.000 0.842 257 D CB 0.015 40.743 40.800 -0.120 0.000 1.437 257 D HN -0.057 nan 8.370 nan 0.000 0.507 258 G N 0.021 108.679 108.800 -0.237 0.000 2.402 258 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 258 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 258 G C 1.163 176.045 174.900 -0.029 0.000 1.162 258 G CA 2.114 47.197 45.100 -0.028 0.000 0.777 258 G HN 0.622 nan 8.290 nan 0.000 0.539 259 S N -1.005 114.700 115.700 0.009 0.000 2.443 259 S HA -0.314 4.156 4.470 -0.000 0.000 0.501 259 S C 0.945 175.609 174.600 0.107 0.000 1.004 259 S CA 2.215 60.448 58.200 0.055 0.000 3.025 259 S CB -1.490 61.734 63.200 0.041 0.000 2.164 259 S HN 1.244 nan 8.310 nan 0.000 0.526 260 V N -0.204 119.816 119.914 0.176 0.000 3.001 260 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 260 V C -0.532 175.771 176.094 0.347 0.000 1.099 260 V CA -1.165 61.278 62.300 0.238 0.000 0.989 260 V CB 1.806 33.783 31.823 0.257 0.000 1.040 260 V HN 0.331 nan 8.190 nan 0.000 0.434 261 D N 0.461 120.978 120.400 0.195 0.000 2.389 261 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 261 D C -0.214 176.174 176.300 0.146 0.000 1.128 261 D CA 0.272 54.369 54.000 0.160 0.000 0.884 261 D CB 0.830 41.633 40.800 0.006 0.000 1.194 261 D HN 0.464 nan 8.370 nan 0.000 0.441 262 F N 1.196 121.170 119.950 0.040 0.000 2.706 262 F HA 0.340 4.867 4.527 -0.000 0.000 0.313 262 F C 1.479 177.378 175.800 0.164 0.000 1.096 262 F CA -0.403 57.679 58.000 0.137 0.000 1.219 262 F CB 0.998 40.170 39.000 0.287 0.000 1.051 262 F HN 0.450 nan 8.300 nan 0.000 0.568 263 G N 1.991 110.921 108.800 0.217 0.000 3.515 263 G HA2 0.421 4.381 3.960 -0.000 0.000 0.288 263 G HA3 0.421 4.381 3.960 -0.000 0.000 0.288 263 G C 0.186 175.224 174.900 0.230 0.000 1.012 263 G CA -0.355 44.895 45.100 0.250 0.000 1.689 263 G HN 0.026 nan 8.290 nan 0.000 0.572 264 R N 0.564 121.182 120.500 0.196 0.000 2.902 264 R HA 0.456 4.796 4.340 -0.000 0.000 0.258 264 R C 0.008 176.430 176.300 0.204 0.000 1.071 264 R CA -0.931 55.206 56.100 0.061 0.000 1.024 264 R CB 1.999 31.944 30.300 -0.593 0.000 1.184 264 R HN 0.218 nan 8.270 nan 0.000 0.492 265 K N 0.455 120.834 120.400 -0.036 0.000 2.136 265 K HA -0.043 4.277 4.320 -0.000 0.000 0.237 265 K C 1.007 177.671 176.600 0.106 0.000 1.048 265 K CA -0.312 55.872 56.287 -0.171 0.000 0.880 265 K CB 0.488 32.870 32.500 -0.197 0.000 1.105 265 K HN 0.547 nan 8.250 nan 0.000 0.507 266 W N 1.853 123.132 121.300 -0.034 0.000 2.333 266 W HA -0.287 4.373 4.660 -0.000 0.000 0.316 266 W C 1.386 177.936 176.519 0.052 0.000 1.215 266 W CA 2.355 59.728 57.345 0.046 0.000 1.278 266 W CB -0.398 29.077 29.460 0.026 0.000 1.154 266 W HN 0.789 nan 8.180 nan 0.000 0.486 267 D N -0.277 120.263 120.400 0.233 0.000 2.103 267 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 267 D C -0.644 175.651 176.300 -0.008 0.000 0.997 267 D CA 2.806 56.880 54.000 0.124 0.000 0.833 267 D CB -1.238 39.642 40.800 0.133 0.000 0.961 267 D HN 0.006 nan 8.370 nan 0.000 0.447 268 P HA -0.171 nan 4.420 nan 0.000 0.214 268 P C 0.954 178.327 177.300 0.122 0.000 1.163 268 P CA 1.302 64.404 63.100 0.003 0.000 0.889 268 P CB -0.182 31.403 31.700 -0.192 0.000 0.790 269 Y N 0.072 120.374 120.300 0.004 0.000 2.333 269 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 269 Y C 2.408 178.064 175.900 -0.406 0.000 1.144 269 Y CA 1.354 59.364 58.100 -0.150 0.000 1.228 269 Y CB -0.558 37.624 38.460 -0.463 0.000 0.985 269 Y HN -0.088 nan 8.280 nan 0.000 0.542 270 K N -0.168 120.023 120.400 -0.349 0.000 2.296 270 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 270 K C 1.093 177.616 176.600 -0.129 0.000 1.048 270 K CA 1.039 57.094 56.287 -0.386 0.000 0.966 270 K CB 0.185 32.480 32.500 -0.342 0.000 0.754 270 K HN 0.312 nan 8.250 nan 0.000 0.466 271 Q N 0.002 119.773 119.800 -0.048 0.000 2.281 271 Q HA 0.152 4.492 4.340 -0.000 0.000 0.215 271 Q C 0.121 176.107 176.000 -0.024 0.000 0.867 271 Q CA 0.525 56.315 55.803 -0.021 0.000 0.940 271 Q CB 1.370 30.112 28.738 0.008 0.000 1.111 271 Q HN 0.462 nan 8.270 nan 0.000 0.513 272 G N 2.070 110.879 108.800 0.015 0.000 2.721 272 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 272 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 272 G C -0.652 174.264 174.900 0.028 0.000 1.236 272 G CA -0.348 44.720 45.100 -0.052 0.000 0.786 272 G HN 0.227 nan 8.290 nan 0.000 0.616 273 F N -0.626 119.291 119.950 -0.054 0.000 2.686 273 F HA 0.931 5.458 4.527 -0.000 0.000 0.311 273 F C 0.694 176.461 175.800 -0.055 0.000 1.128 273 F CA -0.250 57.683 58.000 -0.111 0.000 0.946 273 F CB 1.156 40.016 39.000 -0.233 0.000 1.336 273 F HN 2.489 nan 8.300 nan 0.000 0.457 274 G N 1.397 110.332 108.800 0.224 0.000 2.610 274 G HA2 0.007 3.967 3.960 -0.000 0.000 0.304 274 G HA3 0.007 3.967 3.960 -0.000 0.000 0.304 274 G C -2.070 172.892 174.900 0.104 0.000 1.309 274 G CA -0.854 44.360 45.100 0.189 0.000 0.906 274 G HN 1.014 nan 8.290 nan 0.000 0.521 275 N N 0.474 119.250 118.700 0.127 0.000 2.444 275 N HA 0.376 5.116 4.740 -0.000 0.000 0.262 275 N C 1.322 176.849 175.510 0.028 0.000 0.974 275 N CA -0.148 52.936 53.050 0.056 0.000 0.933 275 N CB 1.968 40.498 38.487 0.072 0.000 1.137 275 N HN 0.418 nan 8.380 nan 0.000 0.498 276 V N 0.595 120.406 119.914 -0.171 0.000 2.626 276 V HA -0.004 4.116 4.120 -0.000 0.000 0.252 276 V C 1.020 177.147 176.094 0.055 0.000 1.067 276 V CA 1.457 63.548 62.300 -0.349 0.000 1.081 276 V CB -0.582 31.001 31.823 -0.400 0.000 0.686 276 V HN 0.825 nan 8.190 nan 0.000 0.468 277 A N -1.467 121.398 122.820 0.075 0.000 2.612 277 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 277 A C -0.566 177.067 177.584 0.081 0.000 1.075 277 A CA -0.370 51.751 52.037 0.141 0.000 0.680 277 A CB 1.554 20.681 19.000 0.212 0.000 1.279 277 A HN 0.068 nan 8.150 nan 0.000 0.411 278 T N 1.610 116.211 114.554 0.078 0.000 2.863 278 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 278 T C -0.221 174.487 174.700 0.013 0.000 1.009 278 T CA -0.510 61.611 62.100 0.035 0.000 0.989 278 T CB 1.092 69.974 68.868 0.024 0.000 1.004 278 T HN 0.672 nan 8.240 nan 0.000 0.455 279 N N 1.058 119.744 118.700 -0.023 0.000 2.479 279 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 279 N C 0.510 175.963 175.510 -0.095 0.000 1.232 279 N CA -0.033 52.969 53.050 -0.081 0.000 0.920 279 N CB 0.303 38.743 38.487 -0.078 0.000 1.105 279 N HN 0.513 nan 8.380 nan 0.000 0.444 280 T N -0.092 114.351 114.554 -0.185 0.000 3.284 280 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 280 T C -0.762 173.859 174.700 -0.131 0.000 0.944 280 T CA -0.577 61.433 62.100 -0.150 0.000 0.919 280 T CB -1.169 67.567 68.868 -0.220 0.000 1.089 280 T HN 0.713 nan 8.240 nan 0.000 0.576 281 D N 1.144 121.483 120.400 -0.102 0.000 6.201 281 D HA -0.164 4.476 4.640 -0.000 0.000 0.184 281 D C 0.929 177.183 176.300 -0.077 0.000 1.039 281 D CA 1.559 55.514 54.000 -0.075 0.000 0.988 281 D CB -1.099 39.674 40.800 -0.044 0.000 1.295 281 D HN 0.586 nan 8.370 nan 0.000 0.734 282 G N 2.644 111.393 108.800 -0.086 0.000 3.038 282 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.197 282 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.197 282 G C -0.292 174.552 174.900 -0.093 0.000 1.925 282 G CA -0.095 44.964 45.100 -0.068 0.000 1.405 282 G HN 0.685 nan 8.290 nan 0.000 0.524 283 K N 2.484 122.784 120.400 -0.167 0.000 2.368 283 K HA 0.355 4.674 4.320 -0.000 0.000 0.282 283 K C 1.429 177.851 176.600 -0.297 0.000 1.035 283 K CA 0.400 56.546 56.287 -0.236 0.000 0.973 283 K CB 0.667 32.872 32.500 -0.493 0.000 0.957 283 K HN 0.702 nan 8.250 nan 0.000 0.474 284 N N 1.756 120.381 118.700 -0.126 0.000 2.289 284 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 284 N C 0.305 175.763 175.510 -0.087 0.000 1.016 284 N CA 0.608 53.612 53.050 -0.077 0.000 0.872 284 N CB -0.386 38.102 38.487 0.001 0.000 0.973 284 N HN 0.615 nan 8.380 nan 0.000 0.433 285 Y N 0.223 120.505 120.300 -0.031 0.000 2.295 285 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 285 Y C -0.314 175.575 175.900 -0.020 0.000 1.311 285 Y CA -1.859 56.214 58.100 -0.046 0.000 1.430 285 Y CB 0.428 38.840 38.460 -0.080 0.000 1.339 285 Y HN -0.128 nan 8.280 nan 0.000 0.552 286 c N 2.637 121.317 118.600 0.133 0.000 2.250 286 c HA 0.436 5.006 4.570 -0.000 0.000 0.319 286 c C 1.409 175.689 174.090 0.317 0.000 1.124 286 c CA -0.135 56.253 56.329 0.099 0.000 1.527 286 c CB -0.239 42.329 42.510 0.095 0.000 2.001 286 c HN 1.119 nan 8.230 nan 0.000 0.435 287 G N 2.164 111.179 108.800 0.359 0.000 2.880 287 G HA2 0.161 4.121 3.960 -0.000 0.000 0.209 287 G HA3 0.161 4.121 3.960 -0.000 0.000 0.209 287 G C 0.461 175.626 174.900 0.442 0.000 1.157 287 G CA 0.187 45.583 45.100 0.494 0.000 0.779 287 G HN 0.642 nan 8.290 nan 0.000 0.539 288 L N 2.399 123.787 121.223 0.276 0.000 2.276 288 L HA 0.340 4.679 4.340 -0.000 0.000 0.286 288 L C -1.891 175.012 176.870 0.054 0.000 1.061 288 L CA -1.968 52.952 54.840 0.133 0.000 0.807 288 L CB 2.099 44.189 42.059 0.052 0.000 1.177 288 L HN -0.014 nan 8.230 nan 0.000 0.429 289 P HA 0.293 nan 4.420 nan 0.000 0.279 289 P C -0.509 176.723 177.300 -0.112 0.000 1.276 289 P CA -0.228 62.564 63.100 -0.513 0.000 0.801 289 P CB 1.728 32.739 31.700 -1.147 0.000 1.127 290 G N -0.605 108.230 108.800 0.059 0.000 3.222 290 G HA2 0.392 4.352 3.960 -0.000 0.000 0.263 290 G HA3 0.392 4.352 3.960 -0.000 0.000 0.263 290 G C -1.213 173.789 174.900 0.169 0.000 1.312 290 G CA -0.574 44.589 45.100 0.105 0.000 0.934 290 G HN 0.438 nan 8.290 nan 0.000 0.577 291 E N -0.194 120.129 120.200 0.205 0.000 2.175 291 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 291 E C -1.465 175.405 176.600 0.450 0.000 0.969 291 E CA -0.345 56.210 56.400 0.259 0.000 0.796 291 E CB 1.797 31.646 29.700 0.248 0.000 1.104 291 E HN 0.545 nan 8.360 nan 0.000 0.395 292 Y N -0.293 120.176 120.300 0.283 0.000 2.732 292 Y HA 0.402 4.952 4.550 -0.000 0.000 0.342 292 Y C -2.102 173.800 175.900 0.003 0.000 1.203 292 Y CA -1.367 56.758 58.100 0.041 0.000 1.092 292 Y CB 1.066 39.509 38.460 -0.029 0.000 1.345 292 Y HN 0.600 nan 8.280 nan 0.000 0.458 293 W N 5.373 126.408 121.300 -0.442 0.000 2.393 293 W HA 0.549 5.209 4.660 -0.000 0.000 0.315 293 W C -1.646 174.740 176.519 -0.222 0.000 1.009 293 W CA -1.094 55.990 57.345 -0.434 0.000 1.313 293 W CB 1.745 30.666 29.460 -0.898 0.000 1.269 293 W HN 0.831 nan 8.180 nan 0.000 0.420 294 L N 6.004 127.088 121.223 -0.233 0.000 2.525 294 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 294 L C 1.271 177.958 176.870 -0.306 0.000 1.218 294 L CA 1.067 55.831 54.840 -0.125 0.000 0.878 294 L CB 0.306 42.339 42.059 -0.044 0.000 1.127 294 L HN 0.599 nan 8.230 nan 0.000 0.492 295 G N 3.943 112.625 108.800 -0.198 0.000 2.382 295 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 295 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 295 G C 0.775 175.589 174.900 -0.143 0.000 0.948 295 G CA 0.748 45.764 45.100 -0.141 0.000 0.908 295 G HN 1.034 nan 8.290 nan 0.000 0.415 296 N N 1.010 119.653 118.700 -0.096 0.000 2.244 296 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 296 N C 1.581 176.880 175.510 -0.352 0.000 1.016 296 N CA 0.894 53.769 53.050 -0.292 0.000 0.866 296 N CB 0.058 38.021 38.487 -0.873 0.000 0.980 296 N HN 0.643 nan 8.380 nan 0.000 0.430 297 D N 0.804 121.127 120.400 -0.127 0.000 2.077 297 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 297 D C 1.627 177.955 176.300 0.047 0.000 0.983 297 D CA 1.033 55.124 54.000 0.152 0.000 0.841 297 D CB -0.060 40.826 40.800 0.145 0.000 0.992 297 D HN 0.156 nan 8.370 nan 0.000 0.450 298 K N 0.256 120.622 120.400 -0.056 0.000 2.206 298 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 298 K C 2.213 178.806 176.600 -0.012 0.000 1.047 298 K CA 1.235 57.458 56.287 -0.107 0.000 0.933 298 K CB -0.212 32.091 32.500 -0.329 0.000 0.721 298 K HN 0.246 nan 8.250 nan 0.000 0.471 299 I N -0.502 120.050 120.570 -0.030 0.000 2.141 299 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 299 I C 2.600 178.750 176.117 0.055 0.000 1.071 299 I CA 1.074 62.386 61.300 0.020 0.000 1.345 299 I CB -0.543 37.463 38.000 0.011 0.000 1.066 299 I HN 0.163 nan 8.210 nan 0.000 0.406 300 S N 0.477 116.229 115.700 0.086 0.000 2.380 300 S HA -0.340 4.130 4.470 -0.000 0.000 0.229 300 S C 2.160 176.798 174.600 0.063 0.000 1.043 300 S CA 2.069 60.326 58.200 0.095 0.000 1.038 300 S CB -0.486 62.869 63.200 0.260 0.000 0.872 300 S HN 0.433 nan 8.310 nan 0.000 0.456 301 Q N 0.646 120.499 119.800 0.088 0.000 2.062 301 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 301 Q C 2.208 178.244 176.000 0.059 0.000 0.996 301 Q CA 2.245 58.094 55.803 0.077 0.000 0.859 301 Q CB -0.638 28.158 28.738 0.097 0.000 0.920 301 Q HN 0.705 nan 8.270 nan 0.000 0.415 302 L N 0.429 121.691 121.223 0.066 0.000 2.056 302 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 302 L C 2.714 179.599 176.870 0.025 0.000 1.078 302 L CA 1.795 56.671 54.840 0.060 0.000 0.749 302 L CB -0.872 41.242 42.059 0.093 0.000 0.901 302 L HN 0.319 nan 8.230 nan 0.000 0.433 303 T N -2.294 112.245 114.554 -0.026 0.000 2.788 303 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 303 T C 1.975 176.637 174.700 -0.062 0.000 1.044 303 T CA 0.971 63.007 62.100 -0.107 0.000 1.139 303 T CB -0.334 68.330 68.868 -0.340 0.000 0.867 303 T HN 0.290 nan 8.240 nan 0.000 0.454 304 R N 0.424 120.903 120.500 -0.035 0.000 2.119 304 R HA 0.270 4.610 4.340 -0.000 0.000 0.222 304 R C 2.301 178.604 176.300 0.004 0.000 1.088 304 R CA 0.805 56.897 56.100 -0.014 0.000 0.984 304 R CB -0.431 29.870 30.300 0.002 0.000 0.884 304 R HN 0.392 nan 8.270 nan 0.000 0.447 305 M N 0.807 120.416 119.600 0.014 0.000 2.838 305 M HA -0.019 4.461 4.480 -0.000 0.000 0.228 305 M C -0.314 175.998 176.300 0.021 0.000 1.023 305 M CA 0.658 55.970 55.300 0.020 0.000 1.072 305 M CB -0.094 32.522 32.600 0.026 0.000 1.566 305 M HN 0.261 nan 8.290 nan 0.000 0.556 306 G N 0.519 109.330 108.800 0.019 0.000 2.428 306 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.681 306 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.681 306 G C -3.295 171.629 174.900 0.040 0.000 1.340 306 G CA -1.195 43.922 45.100 0.029 0.000 0.915 306 G HN 0.183 nan 8.290 nan 0.000 0.645 307 P HA 0.363 nan 4.420 nan 0.000 0.265 307 P C 0.223 177.601 177.300 0.130 0.000 1.187 307 P CA 0.848 63.988 63.100 0.067 0.000 0.766 307 P CB 0.881 32.599 31.700 0.031 0.000 0.820 308 T N -1.193 113.454 114.554 0.154 0.000 2.894 308 T HA 0.482 4.832 4.350 -0.000 0.000 0.309 308 T C -0.541 174.339 174.700 0.300 0.000 1.208 308 T CA -0.981 61.242 62.100 0.205 0.000 1.016 308 T CB 1.930 70.910 68.868 0.186 0.000 1.192 308 T HN 0.511 nan 8.240 nan 0.000 0.491 309 E N 1.767 122.147 120.200 0.301 0.000 2.248 309 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 309 E C -1.123 175.683 176.600 0.342 0.000 1.008 309 E CA -1.170 55.458 56.400 0.380 0.000 0.856 309 E CB 1.589 31.569 29.700 0.467 0.000 1.120 309 E HN 0.527 nan 8.360 nan 0.000 0.397 310 L N 2.955 124.291 121.223 0.187 0.000 2.346 310 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 310 L C -1.722 174.928 176.870 -0.367 0.000 1.006 310 L CA -1.048 53.717 54.840 -0.125 0.000 0.817 310 L CB 1.784 43.522 42.059 -0.535 0.000 1.272 310 L HN 0.608 nan 8.230 nan 0.000 0.421 311 L N 6.519 127.491 121.223 -0.419 0.000 2.427 311 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 311 L C -1.045 175.574 176.870 -0.418 0.000 0.989 311 L CA -0.228 54.224 54.840 -0.647 0.000 0.865 311 L CB 1.013 42.381 42.059 -1.152 0.000 1.209 311 L HN 0.557 nan 8.230 nan 0.000 0.430 312 I N 4.006 124.397 120.570 -0.300 0.000 2.336 312 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 312 I C -0.186 175.695 176.117 -0.393 0.000 0.991 312 I CA -0.307 60.831 61.300 -0.270 0.000 1.227 312 I CB 1.381 39.269 38.000 -0.186 0.000 1.366 312 I HN 0.543 nan 8.210 nan 0.000 0.466 313 E N 7.584 127.567 120.200 -0.362 0.000 2.256 313 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 313 E C -0.868 175.528 176.600 -0.339 0.000 0.877 313 E CA -0.757 55.413 56.400 -0.383 0.000 0.757 313 E CB 2.307 31.805 29.700 -0.335 0.000 1.183 313 E HN 0.498 nan 8.360 nan 0.000 0.418 314 M N 0.384 119.749 119.600 -0.393 0.000 2.755 314 M HA 0.675 5.155 4.480 -0.000 0.000 0.298 314 M C -0.938 175.225 176.300 -0.228 0.000 1.251 314 M CA -0.831 54.305 55.300 -0.273 0.000 0.817 314 M CB 2.502 34.954 32.600 -0.248 0.000 1.760 314 M HN 0.421 nan 8.290 nan 0.000 0.473 315 E N 1.931 122.090 120.200 -0.068 0.000 2.406 315 E HA 0.162 4.511 4.350 -0.000 0.000 0.297 315 E C -1.895 174.762 176.600 0.095 0.000 0.917 315 E CA -0.517 55.892 56.400 0.015 0.000 0.795 315 E CB 1.886 31.532 29.700 -0.089 0.000 1.285 315 E HN 0.828 nan 8.360 nan 0.000 0.400 316 D N 2.383 122.956 120.400 0.288 0.000 2.371 316 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 316 D C 0.220 176.583 176.300 0.105 0.000 1.218 316 D CA -0.218 53.931 54.000 0.250 0.000 0.945 316 D CB 0.464 41.260 40.800 -0.007 0.000 1.137 316 D HN 0.518 nan 8.370 nan 0.000 0.464 317 W N -0.248 121.202 121.300 0.250 0.000 3.435 317 W HA 0.185 4.845 4.660 -0.000 0.000 0.303 317 W C 1.215 177.793 176.519 0.098 0.000 1.297 317 W CA -0.228 57.185 57.345 0.114 0.000 1.638 317 W CB -0.114 29.374 29.460 0.046 0.000 1.015 317 W HN 0.249 nan 8.180 nan 0.000 0.760 318 K N -0.572 119.957 120.400 0.215 0.000 2.589 318 K HA 0.227 4.547 4.320 -0.000 0.000 0.198 318 K C 1.253 177.905 176.600 0.087 0.000 1.114 318 K CA 0.443 56.816 56.287 0.142 0.000 1.070 318 K CB 0.950 33.513 32.500 0.104 0.000 0.860 318 K HN 0.099 nan 8.250 nan 0.000 0.536 319 G N 1.127 109.966 108.800 0.065 0.000 2.253 319 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 319 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 319 G C -0.090 174.839 174.900 0.049 0.000 0.998 319 G CA 0.271 45.394 45.100 0.038 0.000 0.621 319 G HN 0.358 nan 8.290 nan 0.000 0.524 320 D N 1.191 121.652 120.400 0.102 0.000 2.329 320 D HA 0.536 5.176 4.640 -0.000 0.000 0.246 320 D C 0.541 176.951 176.300 0.183 0.000 1.111 320 D CA 0.377 54.470 54.000 0.155 0.000 0.941 320 D CB 0.881 41.819 40.800 0.231 0.000 1.169 320 D HN 0.505 nan 8.370 nan 0.000 0.441 321 K N -0.292 120.134 120.400 0.044 0.000 2.480 321 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 321 K C -0.905 175.467 176.600 -0.381 0.000 0.990 321 K CA -1.048 55.138 56.287 -0.169 0.000 0.857 321 K CB 2.543 34.948 32.500 -0.160 0.000 1.384 321 K HN 0.301 nan 8.250 nan 0.000 0.446 322 V N -2.059 117.492 119.914 -0.606 0.000 3.120 322 V HA 0.565 4.685 4.120 -0.000 0.000 0.303 322 V C -1.529 174.225 176.094 -0.567 0.000 1.238 322 V CA -1.217 60.689 62.300 -0.657 0.000 1.008 322 V CB 2.002 33.179 31.823 -1.076 0.000 1.064 322 V HN 0.580 nan 8.190 nan 0.000 0.434 323 K N 1.761 121.890 120.400 -0.451 0.000 2.156 323 K HA 0.881 5.201 4.320 -0.000 0.000 0.254 323 K C -0.157 176.207 176.600 -0.394 0.000 0.950 323 K CA -0.174 55.875 56.287 -0.398 0.000 0.849 323 K CB 2.097 34.423 32.500 -0.290 0.000 1.100 323 K HN 1.257 nan 8.250 nan 0.000 0.434 324 A N 2.347 124.946 122.820 -0.368 0.000 3.129 324 A HA 0.102 4.422 4.320 -0.000 0.000 0.282 324 A C -0.359 177.148 177.584 -0.127 0.000 0.948 324 A CA -0.445 51.467 52.037 -0.209 0.000 1.027 324 A CB -0.300 18.494 19.000 -0.345 0.000 1.123 324 A HN 0.645 nan 8.150 nan 0.000 0.485 325 H N 0.279 119.157 119.070 -0.320 0.000 3.001 325 H HA 0.194 4.750 4.556 -0.000 0.000 0.334 325 H C -1.409 173.716 175.328 -0.337 0.000 1.034 325 H CA 1.329 57.227 56.048 -0.249 0.000 1.420 325 H CB 0.173 29.789 29.762 -0.243 0.000 1.405 325 H HN 0.435 nan 8.280 nan 0.000 0.593 326 Y N 2.567 123.065 120.300 0.329 0.000 2.338 326 Y HA 0.210 4.760 4.550 -0.000 0.000 0.333 326 Y C 1.307 177.421 175.900 0.356 0.000 0.968 326 Y CA -0.023 58.255 58.100 0.297 0.000 1.123 326 Y CB 2.110 40.669 38.460 0.165 0.000 1.165 326 Y HN 0.814 nan 8.280 nan 0.000 0.452 327 G N 2.548 111.575 108.800 0.379 0.000 2.587 327 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.217 327 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.217 327 G C 0.724 175.808 174.900 0.307 0.000 1.240 327 G CA 0.728 46.001 45.100 0.288 0.000 0.794 327 G HN 0.843 nan 8.290 nan 0.000 0.580 328 G N -1.116 107.854 108.800 0.284 0.000 2.371 328 G HA2 0.506 4.466 3.960 -0.000 0.000 0.326 328 G HA3 0.506 4.466 3.960 -0.000 0.000 0.326 328 G C -1.740 173.355 174.900 0.325 0.000 1.127 328 G CA -0.551 44.696 45.100 0.243 0.000 0.885 328 G HN 0.289 nan 8.290 nan 0.000 0.477 329 F N 1.984 121.982 119.950 0.080 0.000 2.605 329 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 329 F C -0.452 175.349 175.800 0.001 0.000 1.159 329 F CA -0.695 57.320 58.000 0.024 0.000 0.999 329 F CB 2.044 41.083 39.000 0.064 0.000 1.258 329 F HN 0.777 nan 8.300 nan 0.000 0.464 330 T N 2.537 116.705 114.554 -0.643 0.000 2.942 330 T HA 0.720 5.070 4.350 -0.000 0.000 0.327 330 T C -1.935 172.443 174.700 -0.537 0.000 1.360 330 T CA -0.860 60.863 62.100 -0.629 0.000 1.055 330 T CB 1.273 69.990 68.868 -0.252 0.000 1.261 330 T HN 0.479 nan 8.240 nan 0.000 0.485 331 V N 2.736 122.421 119.914 -0.380 0.000 2.540 331 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 331 V C 0.179 176.301 176.094 0.047 0.000 1.035 331 V CA -0.994 61.246 62.300 -0.100 0.000 0.873 331 V CB 1.776 33.648 31.823 0.082 0.000 0.992 331 V HN 0.922 nan 8.190 nan 0.000 0.428 332 Q N 2.112 121.983 119.800 0.119 0.000 2.697 332 Q HA 0.130 4.470 4.340 -0.000 0.000 0.196 332 Q C 0.219 176.295 176.000 0.127 0.000 1.121 332 Q CA -0.068 55.798 55.803 0.105 0.000 1.151 332 Q CB 0.452 29.256 28.738 0.110 0.000 1.250 332 Q HN 0.859 nan 8.270 nan 0.000 0.658 333 N N -0.308 118.407 118.700 0.025 0.000 2.424 333 N HA -0.086 4.654 4.740 -0.000 0.000 0.257 333 N C 0.832 176.141 175.510 -0.334 0.000 1.250 333 N CA 0.329 53.346 53.050 -0.055 0.000 0.946 333 N CB 0.690 39.151 38.487 -0.042 0.000 1.175 333 N HN 0.629 nan 8.380 nan 0.000 0.477 334 E N 1.692 121.542 120.200 -0.583 0.000 2.065 334 E HA -0.324 4.026 4.350 -0.000 0.000 0.201 334 E C 1.524 177.854 176.600 -0.450 0.000 1.016 334 E CA 1.950 57.729 56.400 -1.036 0.000 0.818 334 E CB -0.480 28.971 29.700 -0.415 0.000 0.749 334 E HN 0.706 nan 8.360 nan 0.000 0.453 335 A N 1.071 123.754 122.820 -0.229 0.000 1.978 335 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 335 A C 1.681 179.175 177.584 -0.149 0.000 1.170 335 A CA 1.584 53.533 52.037 -0.147 0.000 0.636 335 A CB -0.519 18.426 19.000 -0.093 0.000 0.810 335 A HN 0.362 nan 8.150 nan 0.000 0.448 336 N N 0.121 118.739 118.700 -0.137 0.000 2.421 336 N HA 0.018 4.757 4.740 -0.000 0.000 0.201 336 N C -0.355 175.117 175.510 -0.062 0.000 1.198 336 N CA 0.684 53.693 53.050 -0.070 0.000 0.838 336 N CB -0.014 38.474 38.487 0.001 0.000 1.011 336 N HN 0.553 nan 8.380 nan 0.000 0.463 337 K N -0.453 119.871 120.400 -0.126 0.000 3.209 337 K HA -0.239 4.081 4.320 -0.000 0.000 0.289 337 K C -0.911 175.941 176.600 0.420 0.000 1.191 337 K CA 0.391 56.705 56.287 0.044 0.000 0.851 337 K CB -2.260 30.021 32.500 -0.366 0.000 1.242 337 K HN 0.228 nan 8.250 nan 0.000 0.480 338 Y N -0.852 119.633 120.300 0.308 0.000 3.001 338 Y HA -0.269 4.281 4.550 -0.000 0.000 0.187 338 Y C 0.771 176.976 175.900 0.508 0.000 1.462 338 Y CA 1.246 59.563 58.100 0.362 0.000 0.936 338 Y CB -1.823 36.848 38.460 0.351 0.000 1.337 338 Y HN 0.444 nan 8.280 nan 0.000 0.428 339 Q N 1.593 121.676 119.800 0.472 0.000 2.340 339 Q HA 0.533 4.873 4.340 -0.000 0.000 0.249 339 Q C -0.053 175.985 176.000 0.063 0.000 0.957 339 Q CA -0.468 55.562 55.803 0.379 0.000 0.882 339 Q CB 0.895 29.823 28.738 0.317 0.000 1.235 339 Q HN 0.615 nan 8.270 nan 0.000 0.439 340 I N 1.668 122.084 120.570 -0.256 0.000 2.562 340 I HA 0.460 4.630 4.170 -0.000 0.000 0.301 340 I C -1.226 174.678 176.117 -0.355 0.000 1.003 340 I CA -0.282 60.655 61.300 -0.605 0.000 1.127 340 I CB 1.933 38.975 38.000 -1.597 0.000 1.304 340 I HN 0.624 nan 8.210 nan 0.000 0.446 341 S N 6.544 122.074 115.700 -0.284 0.000 2.614 341 S HA 0.691 5.161 4.470 -0.000 0.000 0.275 341 S C -1.305 173.255 174.600 -0.067 0.000 1.161 341 S CA -0.498 57.611 58.200 -0.152 0.000 0.969 341 S CB 1.300 64.442 63.200 -0.097 0.000 1.059 341 S HN 0.588 nan 8.310 nan 0.000 0.482 342 V N 2.502 122.380 119.914 -0.059 0.000 2.925 342 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 342 V C -0.920 175.238 176.094 0.107 0.000 1.104 342 V CA -1.030 61.273 62.300 0.005 0.000 0.954 342 V CB 1.542 33.151 31.823 -0.357 0.000 1.022 342 V HN 1.009 nan 8.190 nan 0.000 0.427 343 N N 0.511 119.365 118.700 0.256 0.000 2.972 343 N HA 0.524 5.264 4.740 -0.000 0.000 0.262 343 N C -1.000 174.723 175.510 0.355 0.000 1.478 343 N CA -0.930 52.282 53.050 0.271 0.000 0.841 343 N CB 0.936 39.516 38.487 0.154 0.000 1.512 343 N HN 0.769 nan 8.380 nan 0.000 0.548 344 K N -1.146 119.401 120.400 0.245 0.000 3.653 344 K HA -0.270 4.050 4.320 -0.000 0.000 0.275 344 K C -1.239 175.447 176.600 0.143 0.000 0.962 344 K CA 0.255 56.647 56.287 0.175 0.000 0.773 344 K CB -1.602 30.980 32.500 0.135 0.000 1.463 344 K HN 0.556 nan 8.250 nan 0.000 0.450 345 Y N 1.468 121.759 120.300 -0.014 0.000 2.511 345 Y HA 0.139 4.689 4.550 -0.000 0.000 0.332 345 Y C 0.282 176.060 175.900 -0.203 0.000 1.177 345 Y CA 0.139 58.060 58.100 -0.299 0.000 1.422 345 Y CB 0.591 38.913 38.460 -0.230 0.000 1.271 345 Y HN 0.287 nan 8.280 nan 0.000 0.550 346 R N 3.953 123.865 120.500 -0.979 0.000 2.533 346 R HA 0.635 4.975 4.340 -0.000 0.000 0.288 346 R C -0.917 174.814 176.300 -0.948 0.000 1.039 346 R CA 0.065 55.695 56.100 -0.783 0.000 0.909 346 R CB 1.365 31.386 30.300 -0.466 0.000 1.195 346 R HN 1.083 nan 8.270 nan 0.000 0.438 347 G N 0.163 108.485 108.800 -0.797 0.000 2.362 347 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.288 347 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.288 347 G C -0.148 174.582 174.900 -0.283 0.000 1.305 347 G CA -0.047 44.743 45.100 -0.516 0.000 0.910 347 G HN 0.510 nan 8.290 nan 0.000 0.518 348 T N -3.124 111.305 114.554 -0.208 0.000 3.043 348 T HA 0.586 4.936 4.350 -0.000 0.000 0.272 348 T C 1.820 176.412 174.700 -0.179 0.000 0.990 348 T CA 1.316 63.335 62.100 -0.135 0.000 0.897 348 T CB 0.886 69.653 68.868 -0.168 0.000 1.111 348 T HN 1.698 nan 8.240 nan 0.000 0.529 349 A N 1.312 123.993 122.820 -0.231 0.000 2.030 349 A HA 0.704 5.024 4.320 -0.000 0.000 0.215 349 A C 1.414 179.055 177.584 0.095 0.000 1.164 349 A CA 0.480 52.282 52.037 -0.392 0.000 0.697 349 A CB -0.527 17.980 19.000 -0.822 0.000 0.827 349 A HN 1.540 nan 8.150 nan 0.000 0.457 350 G N -0.652 108.346 108.800 0.329 0.000 2.931 350 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.675 350 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.675 350 G C -0.294 174.717 174.900 0.184 0.000 1.339 350 G CA -0.127 45.173 45.100 0.333 0.000 0.866 350 G HN 0.365 nan 8.290 nan 0.000 0.616 351 N N 1.099 119.477 118.700 -0.537 0.000 2.581 351 N HA 0.224 4.964 4.740 -0.000 0.000 0.230 351 N C 2.111 177.581 175.510 -0.067 0.000 1.310 351 N CA 0.706 53.281 53.050 -0.792 0.000 0.886 351 N CB -0.204 37.645 38.487 -1.064 0.000 1.205 351 N HN 0.870 nan 8.380 nan 0.000 0.488 352 A N 0.969 123.837 122.820 0.079 0.000 1.881 352 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 352 A C 2.080 179.691 177.584 0.046 0.000 1.215 352 A CA 1.232 53.218 52.037 -0.085 0.000 0.648 352 A CB -0.740 17.870 19.000 -0.649 0.000 0.832 352 A HN 0.530 nan 8.150 nan 0.000 0.455 353 L N -1.987 119.300 121.223 0.107 0.000 2.051 353 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 353 L C 2.597 179.514 176.870 0.079 0.000 1.076 353 L CA 2.014 56.907 54.840 0.089 0.000 0.758 353 L CB -0.530 41.436 42.059 -0.156 0.000 0.890 353 L HN 0.474 nan 8.230 nan 0.000 0.433 354 M N -1.979 117.689 119.600 0.113 0.000 2.371 354 M HA 0.032 4.512 4.480 -0.000 0.000 0.246 354 M C 0.414 176.735 176.300 0.034 0.000 1.103 354 M CA 0.461 55.808 55.300 0.078 0.000 1.010 354 M CB 0.457 33.155 32.600 0.163 0.000 1.457 354 M HN 0.119 nan 8.290 nan 0.000 0.486 355 D N -0.712 119.698 120.400 0.016 0.000 2.292 355 D HA 0.183 4.823 4.640 -0.000 0.000 0.322 355 D C 0.643 176.929 176.300 -0.023 0.000 1.087 355 D CA 0.700 54.693 54.000 -0.012 0.000 0.857 355 D CB 1.305 42.090 40.800 -0.026 0.000 1.445 355 D HN 0.315 nan 8.370 nan 0.000 0.528 356 G N 1.800 110.592 108.800 -0.014 0.000 2.860 356 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.553 356 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.553 356 G C 0.264 175.143 174.900 -0.035 0.000 1.439 356 G CA -0.356 44.727 45.100 -0.028 0.000 0.879 356 G HN 0.526 nan 8.290 nan 0.000 0.545 357 A N 0.258 123.054 122.820 -0.040 0.000 2.547 357 A HA 0.440 4.760 4.320 -0.000 0.000 0.269 357 A C 1.935 179.509 177.584 -0.017 0.000 1.041 357 A CA 1.623 53.642 52.037 -0.029 0.000 0.855 357 A CB -0.392 18.581 19.000 -0.045 0.000 0.934 357 A HN 2.410 nan 8.150 nan 0.000 0.521 358 S N 2.023 117.726 115.700 0.005 0.000 2.469 358 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 358 S C 1.261 175.865 174.600 0.007 0.000 0.998 358 S CA 1.113 59.320 58.200 0.011 0.000 0.957 358 S CB -0.128 63.092 63.200 0.034 0.000 0.764 358 S HN 0.906 nan 8.310 nan 0.000 0.514 359 Q N 1.250 121.052 119.800 0.003 0.000 2.297 359 Q HA 0.437 4.776 4.340 -0.000 0.000 0.265 359 Q C -0.314 175.675 176.000 -0.018 0.000 0.904 359 Q CA -0.086 55.715 55.803 -0.003 0.000 0.969 359 Q CB -0.509 28.229 28.738 -0.000 0.000 1.115 359 Q HN 0.541 nan 8.270 nan 0.000 0.433 360 L N 0.742 121.952 121.223 -0.022 0.000 2.434 360 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 360 L C -0.389 176.465 176.870 -0.027 0.000 0.983 360 L CA -0.851 53.970 54.840 -0.032 0.000 0.820 360 L CB 2.128 44.158 42.059 -0.049 0.000 1.361 360 L HN 0.054 nan 8.230 nan 0.000 0.410 361 M N 0.324 119.909 119.600 -0.026 0.000 2.811 361 M HA 0.559 5.039 4.480 -0.000 0.000 0.303 361 M C 1.011 177.296 176.300 -0.025 0.000 1.227 361 M CA -0.247 55.040 55.300 -0.021 0.000 0.874 361 M CB 0.827 33.417 32.600 -0.016 0.000 1.681 361 M HN 0.750 nan 8.290 nan 0.000 0.500 362 G N 1.201 109.988 108.800 -0.020 0.000 2.629 362 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.335 362 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.335 362 G C 0.594 175.477 174.900 -0.028 0.000 1.347 362 G CA 1.165 46.253 45.100 -0.021 0.000 0.979 362 G HN 0.790 nan 8.290 nan 0.000 0.534 363 E N 0.658 120.841 120.200 -0.028 0.000 2.204 363 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 363 E C 2.235 178.803 176.600 -0.053 0.000 0.990 363 E CA 0.953 57.331 56.400 -0.036 0.000 0.821 363 E CB -0.132 29.552 29.700 -0.026 0.000 0.750 363 E HN 0.411 nan 8.360 nan 0.000 0.477 364 N N 0.328 118.997 118.700 -0.052 0.000 2.666 364 N HA -0.134 4.606 4.740 -0.000 0.000 0.194 364 N C 1.207 176.672 175.510 -0.076 0.000 1.220 364 N CA 0.628 53.637 53.050 -0.068 0.000 0.928 364 N CB 0.148 38.601 38.487 -0.056 0.000 0.997 364 N HN 0.185 nan 8.380 nan 0.000 0.447 365 R N -0.707 119.753 120.500 -0.067 0.000 2.561 365 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 365 R C 1.374 177.631 176.300 -0.071 0.000 0.885 365 R CA 0.646 56.707 56.100 -0.065 0.000 1.002 365 R CB -0.008 30.265 30.300 -0.045 0.000 1.432 365 R HN 0.180 nan 8.270 nan 0.000 0.651 366 T N -0.472 114.043 114.554 -0.065 0.000 3.067 366 T HA -0.036 4.314 4.350 -0.000 0.000 0.261 366 T C 1.920 176.566 174.700 -0.091 0.000 1.110 366 T CA 0.792 62.852 62.100 -0.067 0.000 1.113 366 T CB -0.069 68.770 68.868 -0.048 0.000 0.917 366 T HN 0.333 nan 8.240 nan 0.000 0.499 367 M N 1.719 121.256 119.600 -0.104 0.000 2.388 367 M HA 0.130 4.610 4.480 -0.000 0.000 0.265 367 M C 2.281 178.470 176.300 -0.185 0.000 1.088 367 M CA 1.500 56.723 55.300 -0.129 0.000 1.134 367 M CB -1.133 31.388 32.600 -0.131 0.000 1.384 367 M HN 0.237 nan 8.290 nan 0.000 0.447 368 T N -0.178 114.265 114.554 -0.186 0.000 3.160 368 T HA 0.235 4.585 4.350 -0.000 0.000 0.257 368 T C 0.692 175.192 174.700 -0.333 0.000 1.147 368 T CA -0.134 61.828 62.100 -0.230 0.000 1.064 368 T CB -0.801 67.982 68.868 -0.143 0.000 0.949 368 T HN 0.416 nan 8.240 nan 0.000 0.526 369 I N 2.160 122.585 120.570 -0.241 0.000 2.556 369 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 369 I C 1.505 177.445 176.117 -0.296 0.000 1.114 369 I CA -0.394 60.792 61.300 -0.189 0.000 1.418 369 I CB 0.617 38.559 38.000 -0.096 0.000 1.394 369 I HN 0.250 nan 8.210 nan 0.000 0.552 370 H N 3.188 122.246 119.070 -0.022 0.000 2.582 370 H HA 0.080 4.636 4.556 -0.000 0.000 0.269 370 H C 0.542 175.803 175.328 -0.112 0.000 0.962 370 H CA -0.033 55.996 56.048 -0.032 0.000 1.230 370 H CB 0.146 29.914 29.762 0.010 0.000 1.445 370 H HN 0.536 nan 8.280 nan 0.000 0.528 371 N N 0.964 119.649 118.700 -0.024 0.000 2.411 371 N HA 0.004 4.744 4.740 -0.000 0.000 0.261 371 N C 0.532 175.979 175.510 -0.104 0.000 1.248 371 N CA 1.258 54.256 53.050 -0.088 0.000 0.885 371 N CB 0.193 38.647 38.487 -0.056 0.000 1.062 371 N HN 0.529 nan 8.380 nan 0.000 0.471 372 G N 2.923 111.640 108.800 -0.137 0.000 2.385 372 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.294 372 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.294 372 G C -0.582 174.216 174.900 -0.169 0.000 1.070 372 G CA 0.002 45.022 45.100 -0.134 0.000 1.172 372 G HN 0.484 nan 8.290 nan 0.000 0.516 373 M N -0.606 118.912 119.600 -0.137 0.000 2.593 373 M HA 0.661 5.141 4.480 -0.000 0.000 0.290 373 M C -0.225 176.175 176.300 0.168 0.000 1.244 373 M CA -1.397 53.844 55.300 -0.098 0.000 0.857 373 M CB 1.587 34.205 32.600 0.030 0.000 1.738 373 M HN 0.055 nan 8.290 nan 0.000 0.461 374 F N 0.739 120.857 119.950 0.280 0.000 2.371 374 F HA 0.439 4.966 4.527 -0.000 0.000 0.329 374 F C 0.164 176.248 175.800 0.473 0.000 1.107 374 F CA -0.822 57.415 58.000 0.395 0.000 1.137 374 F CB 0.307 39.487 39.000 0.300 0.000 1.214 374 F HN 0.301 nan 8.300 nan 0.000 0.536 375 F N 1.732 122.037 119.950 0.593 0.000 2.427 375 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 375 F C 0.071 176.042 175.800 0.285 0.000 1.100 375 F CA -0.317 57.721 58.000 0.062 0.000 1.191 375 F CB 0.369 39.252 39.000 -0.196 0.000 1.128 375 F HN 0.397 nan 8.300 nan 0.000 0.533 376 S N 2.415 118.273 115.700 0.264 0.000 2.671 376 S HA 0.891 5.361 4.470 -0.000 0.000 0.299 376 S C -0.582 174.270 174.600 0.420 0.000 1.116 376 S CA -0.660 57.831 58.200 0.484 0.000 0.912 376 S CB 1.945 65.382 63.200 0.395 0.000 1.130 376 S HN 0.783 nan 8.310 nan 0.000 0.501 377 T N -1.639 113.179 114.554 0.440 0.000 2.792 377 T HA 0.421 4.771 4.350 -0.000 0.000 0.303 377 T C 0.042 174.921 174.700 0.298 0.000 1.310 377 T CA -0.854 61.465 62.100 0.365 0.000 1.007 377 T CB 0.347 69.445 68.868 0.384 0.000 1.335 377 T HN 0.742 nan 8.240 nan 0.000 0.504 378 Y N 0.474 120.900 120.300 0.210 0.000 2.680 378 Y HA 0.205 4.755 4.550 -0.000 0.000 0.303 378 Y C 0.799 176.782 175.900 0.139 0.000 1.166 378 Y CA 0.739 58.927 58.100 0.146 0.000 1.344 378 Y CB -0.392 38.139 38.460 0.118 0.000 1.002 378 Y HN 0.680 nan 8.280 nan 0.000 0.537 379 D N -0.240 120.110 120.400 -0.083 0.000 2.620 379 D HA 0.170 4.810 4.640 -0.000 0.000 0.260 379 D C -0.089 176.217 176.300 0.010 0.000 1.367 379 D CA -0.336 53.611 54.000 -0.088 0.000 0.805 379 D CB 0.052 40.699 40.800 -0.255 0.000 1.096 379 D HN 0.243 nan 8.370 nan 0.000 0.488 380 R N 1.324 121.880 120.500 0.093 0.000 2.857 380 R HA 0.113 4.452 4.340 -0.000 0.000 0.216 380 R C -1.473 174.905 176.300 0.130 0.000 1.555 380 R CA -0.353 55.776 56.100 0.049 0.000 1.408 380 R CB -0.494 29.848 30.300 0.070 0.000 1.553 380 R HN -0.054 nan 8.270 nan 0.000 0.708 381 D N 0.799 121.261 120.400 0.103 0.000 2.434 381 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 381 D C -0.358 176.037 176.300 0.159 0.000 1.185 381 D CA 0.663 54.749 54.000 0.145 0.000 0.886 381 D CB 0.831 41.695 40.800 0.107 0.000 1.148 381 D HN 0.414 nan 8.370 nan 0.000 0.483 382 N N 1.880 120.735 118.700 0.258 0.000 2.011 382 N HA 0.005 4.745 4.740 -0.000 0.000 0.228 382 N C -0.658 175.091 175.510 0.398 0.000 1.378 382 N CA -0.287 52.977 53.050 0.356 0.000 0.852 382 N CB 0.283 39.028 38.487 0.429 0.000 1.111 382 N HN 0.552 nan 8.380 nan 0.000 0.497 383 D N -0.488 120.109 120.400 0.328 0.000 2.307 383 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 383 D C 1.218 177.667 176.300 0.249 0.000 1.308 383 D CA 0.260 54.441 54.000 0.301 0.000 0.886 383 D CB 0.258 41.233 40.800 0.292 0.000 1.202 383 D HN 0.069 nan 8.370 nan 0.000 0.479 384 G N -1.176 107.742 108.800 0.197 0.000 3.782 384 G HA2 0.139 4.099 3.960 -0.000 0.000 0.288 384 G HA3 0.139 4.099 3.960 -0.000 0.000 0.288 384 G C -0.868 174.170 174.900 0.230 0.000 1.300 384 G CA -0.720 44.468 45.100 0.147 0.000 1.261 384 G HN 0.457 nan 8.290 nan 0.000 0.591 385 W N 1.774 123.098 121.300 0.039 0.000 1.639 385 W HA 0.454 5.114 4.660 -0.000 0.000 0.307 385 W C -0.347 176.189 176.519 0.028 0.000 0.809 385 W CA -2.028 55.329 57.345 0.021 0.000 2.583 385 W CB -0.016 29.450 29.460 0.009 0.000 2.213 385 W HN -0.156 nan 8.180 nan 0.000 0.549 386 L N 3.939 125.259 121.223 0.162 0.000 2.745 386 L HA 0.002 4.342 4.340 -0.000 0.000 0.273 386 L C 1.013 177.843 176.870 -0.066 0.000 1.156 386 L CA 1.696 56.561 54.840 0.042 0.000 0.982 386 L CB -1.188 40.907 42.059 0.061 0.000 1.295 386 L HN 0.381 nan 8.230 nan 0.000 0.483 387 T N -0.831 113.627 114.554 -0.160 0.000 2.618 387 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 387 T C 0.811 175.411 174.700 -0.166 0.000 1.093 387 T CA 0.002 61.969 62.100 -0.221 0.000 1.061 387 T CB 1.459 70.049 68.868 -0.462 0.000 1.498 387 T HN 0.364 nan 8.240 nan 0.000 0.494 388 S N 0.040 115.641 115.700 -0.165 0.000 2.339 388 S HA 0.177 4.647 4.470 -0.000 0.000 0.189 388 S C 0.647 175.173 174.600 -0.123 0.000 0.966 388 S CA 0.373 58.505 58.200 -0.112 0.000 0.925 388 S CB -1.109 62.041 63.200 -0.084 0.000 0.890 388 S HN 0.892 nan 8.310 nan 0.000 0.539 389 D N 4.663 124.986 120.400 -0.130 0.000 3.061 389 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 389 D C -1.224 175.005 176.300 -0.119 0.000 1.168 389 D CA -0.717 53.217 54.000 -0.110 0.000 0.822 389 D CB 0.843 41.571 40.800 -0.119 0.000 1.152 389 D HN 0.168 nan 8.370 nan 0.000 0.555 390 P HA -0.132 nan 4.420 nan 0.000 0.223 390 P C 1.185 178.481 177.300 -0.007 0.000 1.151 390 P CA 0.697 63.779 63.100 -0.030 0.000 0.787 390 P CB 0.289 31.990 31.700 0.001 0.000 0.788 391 R N 0.559 121.059 120.500 0.000 0.000 2.120 391 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 391 R C 1.118 177.440 176.300 0.036 0.000 1.123 391 R CA 0.836 56.968 56.100 0.053 0.000 0.975 391 R CB -0.352 29.993 30.300 0.075 0.000 0.866 391 R HN 0.295 nan 8.270 nan 0.000 0.446 392 K N 2.286 122.624 120.400 -0.104 0.000 2.155 392 K HA 0.100 4.419 4.320 -0.000 0.000 0.240 392 K C -0.330 176.105 176.600 -0.275 0.000 1.193 392 K CA 0.211 56.309 56.287 -0.316 0.000 1.104 392 K CB 0.405 32.402 32.500 -0.838 0.000 1.558 392 K HN 0.145 nan 8.250 nan 0.000 0.313 393 Q N 0.468 120.337 119.800 0.114 0.000 2.337 393 Q HA 0.159 4.499 4.340 -0.000 0.000 0.270 393 Q C 0.439 176.600 176.000 0.268 0.000 1.043 393 Q CA -0.616 55.307 55.803 0.199 0.000 0.794 393 Q CB 1.917 30.726 28.738 0.118 0.000 1.281 393 Q HN 0.491 nan 8.270 nan 0.000 0.446 394 c N 0.664 119.417 118.600 0.255 0.000 2.401 394 c HA -0.169 4.401 4.570 -0.000 0.000 0.276 394 c C 2.719 176.469 174.090 -0.567 0.000 1.233 394 c CA 1.703 57.928 56.329 -0.172 0.000 1.753 394 c CB -0.402 41.935 42.510 -0.287 0.000 2.029 394 c HN 0.934 nan 8.230 nan 0.000 0.478 395 S N -0.480 114.950 115.700 -0.449 0.000 2.423 395 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 395 S C 1.878 176.450 174.600 -0.047 0.000 1.014 395 S CA 1.233 59.257 58.200 -0.294 0.000 0.965 395 S CB -0.181 63.115 63.200 0.160 0.000 0.785 395 S HN 0.644 nan 8.310 nan 0.000 0.495 396 K N 0.598 120.992 120.400 -0.010 0.000 2.001 396 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 396 K C 0.726 177.169 176.600 -0.263 0.000 1.048 396 K CA 0.845 57.114 56.287 -0.031 0.000 0.932 396 K CB -0.069 32.453 32.500 0.038 0.000 0.715 396 K HN 0.481 nan 8.250 nan 0.000 0.437 397 E N 0.471 120.497 120.200 -0.289 0.000 2.345 397 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 397 E C -0.407 176.089 176.600 -0.173 0.000 1.117 397 E CA -0.140 56.025 56.400 -0.393 0.000 0.913 397 E CB 0.691 30.321 29.700 -0.116 0.000 1.057 397 E HN 0.099 nan 8.360 nan 0.000 0.432 398 D N -0.306 120.076 120.400 -0.031 0.000 2.978 398 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 398 D C 0.245 176.621 176.300 0.126 0.000 1.093 398 D CA 1.328 55.387 54.000 0.100 0.000 1.006 398 D CB -1.629 39.234 40.800 0.105 0.000 1.116 398 D HN 0.765 nan 8.370 nan 0.000 0.419 399 G N 0.409 109.238 108.800 0.049 0.000 2.721 399 G HA2 0.319 4.279 3.960 -0.000 0.000 0.342 399 G HA3 0.319 4.279 3.960 -0.000 0.000 0.342 399 G C 0.714 175.744 174.900 0.217 0.000 0.146 399 G CA 1.347 46.508 45.100 0.101 0.000 1.204 399 G HN 1.063 nan 8.290 nan 0.000 0.499 400 G N 0.417 109.408 108.800 0.317 0.000 2.320 400 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 400 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 400 G C -0.226 174.851 174.900 0.295 0.000 1.306 400 G CA -0.025 45.299 45.100 0.373 0.000 0.836 400 G HN 1.505 nan 8.290 nan 0.000 0.517 401 G N -0.675 108.069 108.800 -0.095 0.000 2.384 401 G HA2 0.594 4.554 3.960 -0.000 0.000 0.316 401 G HA3 0.594 4.554 3.960 -0.000 0.000 0.316 401 G C -0.860 173.306 174.900 -1.223 0.000 1.160 401 G CA -0.392 44.135 45.100 -0.954 0.000 0.936 401 G HN 0.802 nan 8.290 nan 0.000 0.455 402 W N 3.543 123.731 121.300 -1.854 0.000 3.153 402 W HA 0.270 4.930 4.660 -0.000 0.000 0.316 402 W C -1.144 174.443 176.519 -1.552 0.000 1.255 402 W CA -1.372 54.795 57.345 -1.963 0.000 1.192 402 W CB 1.282 29.761 29.460 -1.636 0.000 1.400 402 W HN 0.450 nan 8.180 nan 0.000 0.568 403 W N 5.041 125.481 121.300 -1.433 0.000 1.319 403 W HA 0.058 4.718 4.660 -0.000 0.000 0.506 403 W C -0.165 176.162 176.519 -0.320 0.000 0.626 403 W CA -0.142 56.786 57.345 -0.695 0.000 2.268 403 W CB -1.380 27.709 29.460 -0.618 0.000 1.536 403 W HN 0.195 nan 8.180 nan 0.000 0.199 404 Y N 1.342 121.694 120.300 0.087 0.000 2.227 404 Y HA -0.069 4.481 4.550 -0.000 0.000 0.405 404 Y C 1.285 177.245 175.900 0.101 0.000 1.290 404 Y CA 0.767 59.002 58.100 0.225 0.000 1.892 404 Y CB 0.160 38.728 38.460 0.181 0.000 1.626 404 Y HN 0.232 nan 8.280 nan 0.000 0.700 405 N N -0.267 118.575 118.700 0.237 0.000 4.924 405 N HA -0.069 4.671 4.740 -0.000 0.000 0.141 405 N C -1.005 174.467 175.510 -0.062 0.000 1.288 405 N CA -0.286 52.794 53.050 0.050 0.000 1.069 405 N CB -0.098 38.357 38.487 -0.053 0.000 1.664 405 N HN 0.616 nan 8.380 nan 0.000 0.902 406 R N 1.676 122.114 120.500 -0.103 0.000 3.121 406 R HA -0.273 4.067 4.340 -0.000 0.000 0.233 406 R C -0.486 175.567 176.300 -0.412 0.000 0.884 406 R CA 1.583 57.460 56.100 -0.372 0.000 0.600 406 R CB -1.856 28.291 30.300 -0.255 0.000 1.023 406 R HN 0.710 nan 8.270 nan 0.000 0.482 407 c N -2.304 116.083 118.600 -0.355 0.000 2.709 407 c HA 0.281 4.851 4.570 -0.000 0.000 0.504 407 c C 0.414 174.565 174.090 0.102 0.000 1.338 407 c CA 0.487 56.709 56.329 -0.179 0.000 2.606 407 c CB 0.352 42.670 42.510 -0.319 0.000 3.196 407 c HN 0.837 nan 8.230 nan 0.000 0.538 408 H N -2.154 116.935 119.070 0.032 0.000 2.917 408 H HA 0.526 5.082 4.556 -0.000 0.000 0.299 408 H C -0.273 175.109 175.328 0.090 0.000 1.418 408 H CA 0.244 56.389 56.048 0.162 0.000 1.138 408 H CB 1.126 31.178 29.762 0.482 0.000 1.830 408 H HN -0.030 nan 8.280 nan 0.000 0.514 409 A N 0.684 123.890 122.820 0.643 0.000 2.009 409 A HA 0.650 4.970 4.320 -0.000 0.000 0.197 409 A C 0.552 178.187 177.584 0.085 0.000 1.471 409 A CA 0.658 52.847 52.037 0.252 0.000 0.973 409 A CB 0.200 19.254 19.000 0.089 0.000 1.020 409 A HN 0.963 nan 8.150 nan 0.000 0.476 410 A N 0.327 123.098 122.820 -0.083 0.000 2.335 410 A HA 0.624 4.944 4.320 -0.000 0.000 0.304 410 A C -0.845 176.231 177.584 -0.848 0.000 1.118 410 A CA -0.497 51.145 52.037 -0.659 0.000 0.757 410 A CB 0.502 18.753 19.000 -1.248 0.000 1.188 410 A HN 0.082 nan 8.150 nan 0.000 0.460 411 N N 2.778 120.936 118.700 -0.904 0.000 2.806 411 N HA 0.360 5.100 4.740 -0.000 0.000 0.315 411 N C -3.001 172.032 175.510 -0.795 0.000 1.738 411 N CA -1.892 50.529 53.050 -1.049 0.000 0.993 411 N CB 0.600 38.506 38.487 -0.969 0.000 1.324 411 N HN 0.278 nan 8.380 nan 0.000 0.493 412 P HA 0.259 nan 4.420 nan 0.000 0.272 412 P C -0.005 176.979 177.300 -0.528 0.000 1.240 412 P CA 0.112 62.873 63.100 -0.564 0.000 0.791 412 P CB 0.526 31.928 31.700 -0.497 0.000 0.978 413 N N -2.741 115.831 118.700 -0.214 0.000 2.965 413 N HA -0.144 4.596 4.740 -0.000 0.000 0.232 413 N C 0.857 176.393 175.510 0.044 0.000 0.913 413 N CA 1.626 54.696 53.050 0.033 0.000 0.981 413 N CB -2.145 36.403 38.487 0.101 0.000 1.077 413 N HN 0.587 nan 8.380 nan 0.000 0.589 414 G N -0.085 108.666 108.800 -0.081 0.000 2.441 414 G HA2 0.267 4.227 3.960 -0.000 0.000 0.258 414 G HA3 0.267 4.227 3.960 -0.000 0.000 0.258 414 G C 0.031 174.964 174.900 0.054 0.000 1.487 414 G CA -0.204 44.901 45.100 0.008 0.000 1.058 414 G HN 0.104 nan 8.290 nan 0.000 0.552 415 R N -0.687 119.846 120.500 0.055 0.000 2.265 415 R HA 0.140 4.480 4.340 -0.000 0.000 0.319 415 R C -1.281 174.978 176.300 -0.068 0.000 1.006 415 R CA -0.580 55.502 56.100 -0.029 0.000 0.880 415 R CB 1.238 31.449 30.300 -0.150 0.000 1.077 415 R HN 0.507 nan 8.270 nan 0.000 0.454 416 Y N 4.019 124.227 120.300 -0.153 0.000 2.620 416 Y HA 0.043 4.593 4.550 -0.000 0.000 0.352 416 Y C -0.711 175.122 175.900 -0.113 0.000 1.140 416 Y CA -0.025 58.020 58.100 -0.092 0.000 1.529 416 Y CB -0.188 38.233 38.460 -0.065 0.000 1.321 416 Y HN 0.384 nan 8.280 nan 0.000 0.501 417 Y N 4.124 124.160 120.300 -0.440 0.000 2.304 417 Y HA 0.057 4.607 4.550 -0.000 0.000 0.328 417 Y C 0.310 175.931 175.900 -0.465 0.000 1.123 417 Y CA -0.696 57.189 58.100 -0.359 0.000 1.218 417 Y CB 0.461 38.649 38.460 -0.453 0.000 1.207 417 Y HN 0.547 nan 8.280 nan 0.000 0.495 418 W N 3.149 124.314 121.300 -0.225 0.000 2.218 418 W HA 0.340 5.000 4.660 -0.000 0.000 0.326 418 W C 0.881 176.893 176.519 -0.846 0.000 1.276 418 W CA 1.082 58.156 57.345 -0.452 0.000 1.210 418 W CB 1.067 30.392 29.460 -0.226 0.000 1.143 418 W HN 0.835 nan 8.180 nan 0.000 0.563 419 G N 2.256 109.856 108.800 -2.000 0.000 2.284 419 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.247 419 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.247 419 G C 1.048 174.970 174.900 -1.631 0.000 1.012 419 G CA 0.911 45.090 45.100 -1.534 0.000 0.618 419 G HN 1.810 nan 8.290 nan 0.000 0.521 420 G N -1.041 106.904 108.800 -1.426 0.000 2.640 420 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 420 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 420 G C 0.357 174.799 174.900 -0.764 0.000 1.222 420 G CA 1.149 45.650 45.100 -0.998 0.000 0.729 420 G HN 1.280 nan 8.290 nan 0.000 0.516 421 Q N 1.240 120.739 119.800 -0.502 0.000 2.288 421 Q HA 0.585 4.925 4.340 -0.000 0.000 0.258 421 Q C -0.171 175.795 176.000 -0.057 0.000 0.957 421 Q CA -0.071 55.622 55.803 -0.183 0.000 0.919 421 Q CB 1.010 29.701 28.738 -0.079 0.000 1.185 421 Q HN 0.825 nan 8.270 nan 0.000 0.408 422 Y N -1.125 119.035 120.300 -0.235 0.000 2.715 422 Y HA 0.800 5.350 4.550 -0.000 0.000 0.331 422 Y C -0.575 175.198 175.900 -0.212 0.000 1.197 422 Y CA -1.198 56.731 58.100 -0.286 0.000 1.079 422 Y CB 0.934 38.972 38.460 -0.704 0.000 1.298 422 Y HN 0.447 nan 8.280 nan 0.000 0.477 423 T N -2.497 111.819 114.554 -0.397 0.000 2.841 423 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 423 T C 0.386 174.659 174.700 -0.713 0.000 1.166 423 T CA -0.422 61.254 62.100 -0.707 0.000 1.007 423 T CB 0.984 69.594 68.868 -0.431 0.000 1.253 423 T HN 1.289 nan 8.240 nan 0.000 0.511 424 W N 2.214 122.827 121.300 -1.146 0.000 2.304 424 W HA -0.195 4.465 4.660 -0.000 0.000 0.315 424 W C 0.601 176.981 176.519 -0.232 0.000 1.233 424 W CA 2.355 59.284 57.345 -0.694 0.000 1.261 424 W CB -1.543 27.596 29.460 -0.534 0.000 1.150 424 W HN 0.782 nan 8.180 nan 0.000 0.494 425 D N 0.196 119.770 120.400 -1.375 0.000 2.378 425 D HA -0.113 4.527 4.640 -0.000 0.000 0.227 425 D C 1.921 177.932 176.300 -0.482 0.000 1.012 425 D CA 0.869 54.163 54.000 -1.176 0.000 0.905 425 D CB -0.940 39.018 40.800 -1.404 0.000 0.895 425 D HN 0.292 nan 8.370 nan 0.000 0.532 426 M N 0.052 119.492 119.600 -0.268 0.000 2.516 426 M HA 0.224 4.704 4.480 -0.000 0.000 0.259 426 M C 0.892 177.282 176.300 0.150 0.000 1.146 426 M CA 0.012 55.301 55.300 -0.018 0.000 1.122 426 M CB 0.437 33.099 32.600 0.104 0.000 1.341 426 M HN -0.022 nan 8.290 nan 0.000 0.478 427 A N 1.089 124.028 122.820 0.198 0.000 2.409 427 A HA 0.114 4.434 4.320 -0.000 0.000 0.262 427 A C 1.155 178.867 177.584 0.213 0.000 1.113 427 A CA -0.180 52.060 52.037 0.339 0.000 0.790 427 A CB 0.375 19.660 19.000 0.476 0.000 1.046 427 A HN 0.370 nan 8.150 nan 0.000 0.496 428 K N 0.966 121.499 120.400 0.222 0.000 2.059 428 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 428 K C 0.412 177.078 176.600 0.111 0.000 1.050 428 K CA 2.020 58.395 56.287 0.146 0.000 0.927 428 K CB -0.202 32.426 32.500 0.214 0.000 0.714 428 K HN 0.906 nan 8.250 nan 0.000 0.447 429 H N -1.452 117.701 119.070 0.138 0.000 2.490 429 H HA 0.146 4.702 4.556 -0.000 0.000 0.285 429 H C 0.626 176.076 175.328 0.205 0.000 1.127 429 H CA 0.078 56.215 56.048 0.149 0.000 0.993 429 H CB 0.766 30.614 29.762 0.144 0.000 1.653 429 H HN 0.569 nan 8.280 nan 0.000 0.557 430 G N 2.296 111.285 108.800 0.314 0.000 2.225 430 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.272 430 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.272 430 G C 0.848 176.027 174.900 0.466 0.000 0.996 430 G CA 1.358 46.681 45.100 0.372 0.000 0.710 430 G HN 0.594 nan 8.290 nan 0.000 0.522 431 T N -2.361 112.466 114.554 0.455 0.000 2.893 431 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 431 T C 0.233 175.281 174.700 0.580 0.000 0.991 431 T CA 0.207 62.568 62.100 0.435 0.000 0.950 431 T CB 1.645 70.657 68.868 0.240 0.000 1.223 431 T HN 0.275 nan 8.240 nan 0.000 0.585 432 D N 0.877 121.434 120.400 0.263 0.000 2.767 432 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 432 D C -0.901 175.601 176.300 0.336 0.000 1.187 432 D CA -0.586 53.488 54.000 0.124 0.000 0.999 432 D CB -0.762 39.656 40.800 -0.637 0.000 1.042 432 D HN 0.670 nan 8.370 nan 0.000 0.510 433 D N -0.255 120.399 120.400 0.423 0.000 2.312 433 D HA 0.545 5.185 4.640 -0.000 0.000 0.252 433 D C 0.696 177.182 176.300 0.310 0.000 1.150 433 D CA -0.584 53.603 54.000 0.312 0.000 0.870 433 D CB 1.543 42.498 40.800 0.258 0.000 1.153 433 D HN 0.381 nan 8.370 nan 0.000 0.457 434 G N -0.103 108.795 108.800 0.163 0.000 2.340 434 G HA2 0.283 4.243 3.960 -0.000 0.000 0.300 434 G HA3 0.283 4.243 3.960 -0.000 0.000 0.300 434 G C -1.117 173.791 174.900 0.014 0.000 1.488 434 G CA -1.060 44.098 45.100 0.096 0.000 0.878 434 G HN 0.471 nan 8.290 nan 0.000 0.618 435 V N 1.221 121.140 119.914 0.008 0.000 2.266 435 V HA 0.365 4.485 4.120 -0.000 0.000 0.240 435 V C 1.109 177.247 176.094 0.073 0.000 1.225 435 V CA 0.360 62.656 62.300 -0.006 0.000 1.237 435 V CB -0.586 31.252 31.823 0.024 0.000 1.343 435 V HN 1.338 nan 8.190 nan 0.000 0.496 436 V N 1.283 121.212 119.914 0.025 0.000 2.919 436 V HA 0.709 4.829 4.120 -0.000 0.000 0.316 436 V C -0.920 175.267 176.094 0.155 0.000 1.077 436 V CA -0.796 61.586 62.300 0.136 0.000 0.977 436 V CB 2.690 34.584 31.823 0.119 0.000 1.039 436 V HN 0.742 nan 8.190 nan 0.000 0.441 437 W N 5.365 126.709 121.300 0.073 0.000 2.162 437 W HA 0.383 5.043 4.660 -0.000 0.000 0.292 437 W C 0.575 177.175 176.519 0.134 0.000 0.998 437 W CA -0.725 56.668 57.345 0.080 0.000 1.570 437 W CB 1.548 31.064 29.460 0.094 0.000 1.644 437 W HN 0.840 nan 8.180 nan 0.000 0.360 438 M N 1.250 120.901 119.600 0.084 0.000 2.168 438 M HA -0.393 4.087 4.480 -0.000 0.000 0.248 438 M C 1.635 178.029 176.300 0.156 0.000 1.086 438 M CA 2.168 57.515 55.300 0.079 0.000 1.070 438 M CB -0.471 32.128 32.600 -0.001 0.000 1.332 438 M HN 0.185 nan 8.290 nan 0.000 0.399 439 N N -1.434 117.383 118.700 0.194 0.000 2.588 439 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 439 N C 1.138 176.906 175.510 0.431 0.000 1.094 439 N CA 1.183 54.404 53.050 0.285 0.000 0.921 439 N CB -0.009 38.666 38.487 0.314 0.000 0.959 439 N HN 0.551 nan 8.380 nan 0.000 0.448 440 W N 0.901 122.343 121.300 0.237 0.000 3.412 440 W HA 0.209 4.869 4.660 -0.000 0.000 0.236 440 W C 0.657 177.190 176.519 0.024 0.000 1.030 440 W CA 0.587 58.001 57.345 0.114 0.000 1.850 440 W CB 0.284 29.797 29.460 0.088 0.000 0.979 440 W HN -0.290 nan 8.180 nan 0.000 0.716 441 K N 0.747 121.212 120.400 0.109 0.000 2.564 441 K HA 0.442 4.762 4.320 -0.000 0.000 0.205 441 K C 0.531 177.137 176.600 0.011 0.000 1.053 441 K CA 0.512 56.713 56.287 -0.143 0.000 1.072 441 K CB 0.388 32.636 32.500 -0.420 0.000 0.822 441 K HN 0.212 nan 8.250 nan 0.000 0.497 442 G N 1.145 109.972 108.800 0.046 0.000 2.804 442 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.230 442 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.230 442 G C 0.676 175.541 174.900 -0.058 0.000 1.386 442 G CA -0.021 45.074 45.100 -0.009 0.000 0.875 442 G HN 0.077 nan 8.290 nan 0.000 0.557 443 S N -0.693 114.837 115.700 -0.284 0.000 2.428 443 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 443 S C 1.184 175.378 174.600 -0.676 0.000 1.014 443 S CA 1.965 59.835 58.200 -0.551 0.000 0.957 443 S CB -0.130 62.476 63.200 -0.990 0.000 0.784 443 S HN 0.486 nan 8.310 nan 0.000 0.499 444 W N 0.847 122.068 121.300 -0.131 0.000 3.121 444 W HA 0.430 5.089 4.660 -0.000 0.000 0.441 444 W C -0.306 176.074 176.519 -0.233 0.000 0.878 444 W CA -0.793 56.228 57.345 -0.540 0.000 2.101 444 W CB -0.068 29.085 29.460 -0.513 0.000 1.067 444 W HN 0.124 nan 8.180 nan 0.000 0.834 445 Y N 1.057 121.460 120.300 0.171 0.000 2.331 445 Y HA 0.400 4.950 4.550 -0.000 0.000 0.326 445 Y C -0.304 175.783 175.900 0.312 0.000 1.020 445 Y CA -1.409 56.835 58.100 0.239 0.000 1.136 445 Y CB 1.478 40.003 38.460 0.108 0.000 1.157 445 Y HN -0.224 nan 8.280 nan 0.000 0.444 446 S N 7.580 123.307 115.700 0.045 0.000 2.422 446 S HA 0.455 4.925 4.470 -0.000 0.000 0.298 446 S C -0.080 174.589 174.600 0.115 0.000 1.118 446 S CA -0.867 57.352 58.200 0.033 0.000 1.083 446 S CB -0.036 63.068 63.200 -0.160 0.000 0.971 446 S HN 0.647 nan 8.310 nan 0.000 0.478 447 M N 3.887 123.630 119.600 0.239 0.000 2.245 447 M HA 0.150 4.630 4.480 -0.000 0.000 0.312 447 M C 1.551 177.852 176.300 0.001 0.000 1.070 447 M CA 0.478 55.920 55.300 0.238 0.000 1.162 447 M CB -0.081 32.628 32.600 0.181 0.000 1.448 447 M HN 0.779 nan 8.290 nan 0.000 0.446 448 R N 0.474 120.781 120.500 -0.321 0.000 2.308 448 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 448 R C -0.321 175.803 176.300 -0.293 0.000 0.898 448 R CA 0.612 56.265 56.100 -0.745 0.000 1.046 448 R CB 0.710 29.862 30.300 -1.913 0.000 1.026 448 R HN 0.551 nan 8.270 nan 0.000 0.512 449 K N 0.682 120.975 120.400 -0.177 0.000 2.565 449 K HA 0.252 4.572 4.320 -0.000 0.000 0.251 449 K C -1.838 174.700 176.600 -0.103 0.000 0.956 449 K CA -0.619 55.587 56.287 -0.135 0.000 0.809 449 K CB 2.133 34.525 32.500 -0.180 0.000 1.267 449 K HN -0.126 nan 8.250 nan 0.000 0.438 450 M N 2.339 121.879 119.600 -0.100 0.000 2.224 450 M HA 0.367 4.847 4.480 -0.000 0.000 0.281 450 M C -1.692 174.536 176.300 -0.120 0.000 1.025 450 M CA -0.239 55.000 55.300 -0.102 0.000 0.954 450 M CB 2.029 34.595 32.600 -0.057 0.000 1.639 450 M HN 0.488 nan 8.290 nan 0.000 0.461 451 S N 5.384 120.998 115.700 -0.142 0.000 2.549 451 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 451 S C -1.114 173.406 174.600 -0.132 0.000 1.109 451 S CA -0.862 57.250 58.200 -0.146 0.000 0.905 451 S CB 1.618 64.712 63.200 -0.176 0.000 1.081 451 S HN 0.818 nan 8.310 nan 0.000 0.477 452 M N 3.116 122.652 119.600 -0.106 0.000 2.085 452 M HA 0.432 4.912 4.480 -0.000 0.000 0.309 452 M C -0.989 175.256 176.300 -0.092 0.000 0.947 452 M CA -0.340 54.910 55.300 -0.085 0.000 0.918 452 M CB 1.836 34.439 32.600 0.005 0.000 1.504 452 M HN 0.668 nan 8.290 nan 0.000 0.420 453 K N 3.654 123.992 120.400 -0.104 0.000 2.259 453 K HA 0.832 5.152 4.320 -0.000 0.000 0.249 453 K C -0.976 175.752 176.600 0.214 0.000 0.942 453 K CA -0.888 55.425 56.287 0.043 0.000 0.816 453 K CB 2.409 34.888 32.500 -0.035 0.000 1.155 453 K HN 0.569 nan 8.250 nan 0.000 0.428 454 I N -1.927 118.876 120.570 0.388 0.000 2.730 454 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 454 I C -0.890 175.378 176.117 0.250 0.000 1.089 454 I CA -0.786 60.755 61.300 0.401 0.000 1.041 454 I CB 2.212 40.397 38.000 0.308 0.000 1.235 454 I HN 0.620 nan 8.210 nan 0.000 0.423 455 R N 3.750 124.269 120.500 0.032 0.000 2.680 455 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 455 R C -3.033 173.185 176.300 -0.136 0.000 1.026 455 R CA -1.692 54.221 56.100 -0.311 0.000 0.889 455 R CB 2.756 32.387 30.300 -1.115 0.000 1.241 455 R HN 0.575 nan 8.270 nan 0.000 0.463 456 P HA 0.071 nan 4.420 nan 0.000 0.280 456 P C -0.053 177.233 177.300 -0.024 0.000 1.244 456 P CA -0.178 62.911 63.100 -0.019 0.000 0.784 456 P CB 0.393 32.073 31.700 -0.034 0.000 0.913 457 F N 0.000 119.940 119.950 -0.017 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 457 F CB 0.000 39.007 39.000 0.012 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574