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 1c9b_1_N DATA FIRST_RESID 158 DATA SEQUENCE GSGIVPQLQN IVSTVNLGCK LDLKTIALRA RNAEYNPKRF AAVIMRIREP DATA SEQUENCE RTTALIFSSG KMVCTGAKSE EQSRLAARKY ARVVQKLGFP AKFLDFKIQN DATA SEQUENCE MVGSCDVKFP IRLEGLVLTH QQFSSYEPEL FPGLIYRMIK PRIVLLIFVS DATA SEQUENCE GKVVLTGAKV RAEIYEAFEN IYPILKGFRK 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 158 G HA2 0.000 nan 3.960 nan 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 158 G C 0.000 174.866 174.900 -0.056 0.000 0.946 158 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 159 S N 0.193 115.802 115.700 -0.150 0.000 2.414 159 S HA 0.329 4.799 4.470 0.000 0.000 0.227 159 S C 2.032 176.465 174.600 -0.279 0.000 1.022 159 S CA 1.212 59.111 58.200 -0.502 0.000 0.958 159 S CB 0.037 62.780 63.200 -0.761 0.000 0.797 159 S HN 2.718 nan 8.310 nan 0.000 0.493 160 G N 0.998 109.727 108.800 -0.118 0.000 2.143 160 G HA2 -0.215 3.746 3.960 0.000 0.000 0.248 160 G HA3 -0.215 3.746 3.960 0.000 0.000 0.248 160 G C -0.083 174.777 174.900 -0.066 0.000 0.991 160 G CA 0.364 45.420 45.100 -0.073 0.000 0.689 160 G HN 0.591 nan 8.290 nan 0.000 0.522 161 I N 0.104 120.643 120.570 -0.051 0.000 2.466 161 I HA 0.510 4.680 4.170 0.000 0.000 0.289 161 I C -0.269 175.745 176.117 -0.171 0.000 1.026 161 I CA -1.128 60.123 61.300 -0.081 0.000 1.078 161 I CB 2.240 40.218 38.000 -0.037 0.000 1.249 161 I HN -0.049 nan 8.210 nan 0.000 0.429 162 V N 9.046 128.843 119.914 -0.195 0.000 2.347 162 V HA 0.485 4.605 4.120 0.000 0.000 0.280 162 V C -2.055 173.924 176.094 -0.191 0.000 1.021 162 V CA -1.974 60.203 62.300 -0.205 0.000 0.847 162 V CB 1.802 33.512 31.823 -0.188 0.000 0.990 162 V HN 0.523 nan 8.190 nan 0.000 0.444 163 P HA 0.165 nan 4.420 nan 0.000 0.271 163 P C -0.976 176.329 177.300 0.008 0.000 1.220 163 P CA -0.218 62.775 63.100 -0.179 0.000 0.768 163 P CB 0.780 32.343 31.700 -0.229 0.000 0.848 164 Q N 2.166 121.948 119.800 -0.030 0.000 2.288 164 Q HA 0.288 4.628 4.340 0.000 0.000 0.258 164 Q C 0.122 176.124 176.000 0.003 0.000 0.957 164 Q CA -0.257 55.550 55.803 0.006 0.000 0.919 164 Q CB 0.258 28.991 28.738 -0.009 0.000 1.185 164 Q HN 0.470 nan 8.270 nan 0.000 0.408 165 L N 3.018 124.250 121.223 0.015 0.000 2.455 165 L HA -0.052 4.288 4.340 0.000 0.000 0.272 165 L C 1.062 177.936 176.870 0.006 0.000 1.174 165 L CA 0.322 55.161 54.840 -0.002 0.000 0.869 165 L CB 0.412 42.474 42.059 0.005 0.000 1.130 165 L HN 0.708 nan 8.230 nan 0.000 0.474 166 Q N 1.717 121.519 119.800 0.004 0.000 2.322 166 Q HA 0.158 4.498 4.340 0.000 0.000 0.250 166 Q C -0.367 175.643 176.000 0.017 0.000 0.853 166 Q CA 0.088 55.898 55.803 0.012 0.000 0.951 166 Q CB 0.810 29.555 28.738 0.012 0.000 1.114 166 Q HN 0.685 nan 8.270 nan 0.000 0.523 167 N N -0.552 118.157 118.700 0.014 0.000 2.446 167 N HA 0.420 5.160 4.740 0.000 0.000 0.272 167 N C -1.948 173.571 175.510 0.015 0.000 1.127 167 N CA -0.358 52.703 53.050 0.019 0.000 0.896 167 N CB 1.251 39.748 38.487 0.017 0.000 1.658 167 N HN -0.038 nan 8.380 nan 0.000 0.483 168 I N 1.813 122.398 120.570 0.024 0.000 2.647 168 I HA 0.526 4.696 4.170 0.000 0.000 0.295 168 I C -0.865 175.259 176.117 0.012 0.000 1.078 168 I CA -1.008 60.304 61.300 0.019 0.000 1.048 168 I CB 2.303 40.328 38.000 0.041 0.000 1.239 168 I HN 0.239 nan 8.210 nan 0.000 0.421 169 V N 4.393 124.298 119.914 -0.015 0.000 2.444 169 V HA 0.558 4.678 4.120 0.000 0.000 0.294 169 V C -0.381 175.660 176.094 -0.089 0.000 1.022 169 V CA -0.419 61.860 62.300 -0.035 0.000 0.850 169 V CB 1.711 33.514 31.823 -0.033 0.000 0.992 169 V HN 0.844 nan 8.190 nan 0.000 0.426 170 S N 2.559 118.179 115.700 -0.133 0.000 2.599 170 S HA 0.919 5.389 4.470 0.000 0.000 0.294 170 S C -0.341 174.079 174.600 -0.300 0.000 1.094 170 S CA -0.648 57.365 58.200 -0.310 0.000 0.931 170 S CB 2.283 65.179 63.200 -0.507 0.000 1.093 170 S HN 0.878 nan 8.310 nan 0.000 0.488 171 T N -1.822 112.490 114.554 -0.404 0.000 2.907 171 T HA 0.828 5.178 4.350 0.000 0.000 0.292 171 T C -0.784 173.692 174.700 -0.372 0.000 1.043 171 T CA -0.868 61.062 62.100 -0.283 0.000 1.003 171 T CB 1.408 70.154 68.868 -0.204 0.000 1.084 171 T HN 1.541 nan 8.240 nan 0.000 0.483 172 V N 1.495 121.272 119.914 -0.228 0.000 3.023 172 V HA 0.543 4.663 4.120 0.000 0.000 0.294 172 V C -1.662 174.359 176.094 -0.122 0.000 1.324 172 V CA -0.914 61.244 62.300 -0.236 0.000 0.979 172 V CB 2.047 33.680 31.823 -0.317 0.000 1.093 172 V HN 1.185 nan 8.190 nan 0.000 0.434 173 N N 5.778 124.413 118.700 -0.108 0.000 2.437 173 N HA 0.281 5.021 4.740 0.000 0.000 0.259 173 N C 0.234 175.752 175.510 0.013 0.000 0.983 173 N CA -0.820 52.206 53.050 -0.040 0.000 0.937 173 N CB 1.413 39.876 38.487 -0.040 0.000 1.122 173 N HN 0.632 nan 8.380 nan 0.000 0.499 174 L N 3.706 124.956 121.223 0.045 0.000 2.551 174 L HA 0.108 4.448 4.340 0.000 0.000 0.228 174 L C 2.036 178.951 176.870 0.075 0.000 1.153 174 L CA 1.255 56.148 54.840 0.088 0.000 0.851 174 L CB -1.718 40.385 42.059 0.073 0.000 0.959 174 L HN 1.013 nan 8.230 nan 0.000 0.451 175 G N -0.820 108.008 108.800 0.047 0.000 2.507 175 G HA2 -0.369 3.591 3.960 0.000 0.000 0.240 175 G HA3 -0.369 3.591 3.960 0.000 0.000 0.240 175 G C 0.638 175.566 174.900 0.047 0.000 1.119 175 G CA 0.477 45.604 45.100 0.045 0.000 0.664 175 G HN 0.549 nan 8.290 nan 0.000 0.516 176 C N 0.275 119.612 119.300 0.062 0.000 2.391 176 C HA 0.878 5.338 4.460 0.000 0.000 0.339 176 C C 0.627 175.651 174.990 0.057 0.000 1.205 176 C CA -1.700 57.364 59.018 0.077 0.000 1.937 176 C CB 1.292 29.110 27.740 0.130 0.000 2.341 176 C HN 0.538 nan 8.230 nan 0.000 0.516 177 K N 1.157 121.595 120.400 0.063 0.000 2.276 177 K HA 0.630 4.950 4.320 0.000 0.000 0.259 177 K C -0.514 176.110 176.600 0.041 0.000 1.001 177 K CA 0.050 56.360 56.287 0.038 0.000 0.927 177 K CB 0.427 32.954 32.500 0.045 0.000 0.969 177 K HN 0.636 nan 8.250 nan 0.000 0.490 178 L N 0.369 121.559 121.223 -0.055 0.000 2.257 178 L HA 0.402 4.742 4.340 0.000 0.000 0.257 178 L C -0.973 175.840 176.870 -0.095 0.000 1.033 178 L CA -0.689 54.031 54.840 -0.199 0.000 0.835 178 L CB 1.733 43.487 42.059 -0.509 0.000 1.398 178 L HN 0.497 nan 8.230 nan 0.000 0.429 179 D N -0.315 120.023 120.400 -0.103 0.000 2.420 179 D HA 0.362 5.002 4.640 0.000 0.000 0.255 179 D C 0.742 176.942 176.300 -0.166 0.000 1.185 179 D CA -0.364 53.620 54.000 -0.026 0.000 0.904 179 D CB 0.800 41.688 40.800 0.148 0.000 1.102 179 D HN 0.262 nan 8.370 nan 0.000 0.534 180 L N 3.022 124.043 121.223 -0.336 0.000 2.051 180 L HA -0.190 4.150 4.340 0.000 0.000 0.214 180 L C 2.311 178.860 176.870 -0.534 0.000 1.076 180 L CA 1.552 56.011 54.840 -0.636 0.000 0.758 180 L CB -1.124 40.188 42.059 -1.246 0.000 0.890 180 L HN 0.584 nan 8.230 nan 0.000 0.433 181 K N -0.006 120.219 120.400 -0.292 0.000 2.020 181 K HA -0.206 4.114 4.320 0.000 0.000 0.212 181 K C 1.982 178.580 176.600 -0.004 0.000 1.050 181 K CA 2.406 58.674 56.287 -0.031 0.000 0.929 181 K CB -0.038 32.502 32.500 0.067 0.000 0.714 181 K HN 0.450 nan 8.250 nan 0.000 0.443 182 T N 1.708 116.273 114.554 0.018 0.000 2.622 182 T HA -0.161 4.189 4.350 0.000 0.000 0.266 182 T C 2.135 176.870 174.700 0.059 0.000 1.047 182 T CA 1.807 63.949 62.100 0.069 0.000 1.159 182 T CB -0.514 68.443 68.868 0.149 0.000 0.863 182 T HN 0.217 nan 8.240 nan 0.000 0.422 183 I N 2.118 122.702 120.570 0.024 0.000 2.151 183 I HA -0.237 3.933 4.170 0.000 0.000 0.243 183 I C 3.110 179.215 176.117 -0.021 0.000 1.080 183 I CA 1.343 62.636 61.300 -0.012 0.000 1.339 183 I CB -0.733 37.177 38.000 -0.150 0.000 1.039 183 I HN 0.264 nan 8.210 nan 0.000 0.409 184 A N 1.091 123.878 122.820 -0.055 0.000 1.865 184 A HA -0.187 4.133 4.320 0.000 0.000 0.217 184 A C 2.315 179.924 177.584 0.042 0.000 1.191 184 A CA 1.492 53.534 52.037 0.009 0.000 0.623 184 A CB -0.786 18.259 19.000 0.075 0.000 0.826 184 A HN 0.312 nan 8.150 nan 0.000 0.444 185 L N -0.908 120.342 121.223 0.045 0.000 1.955 185 L HA -0.187 4.153 4.340 0.000 0.000 0.213 185 L C 2.735 179.631 176.870 0.042 0.000 1.072 185 L CA 2.537 57.406 54.840 0.047 0.000 0.755 185 L CB -1.236 40.852 42.059 0.048 0.000 0.888 185 L HN 0.547 nan 8.230 nan 0.000 0.432 186 R N 0.352 120.880 120.500 0.046 0.000 2.070 186 R HA -0.035 4.305 4.340 0.000 0.000 0.232 186 R C 0.998 177.324 176.300 0.043 0.000 1.138 186 R CA 1.062 57.190 56.100 0.046 0.000 0.936 186 R CB -0.512 29.824 30.300 0.061 0.000 0.839 186 R HN 0.341 nan 8.270 nan 0.000 0.429 187 A N 1.102 123.949 122.820 0.045 0.000 2.546 187 A HA 0.040 4.360 4.320 0.000 0.000 0.243 187 A C 0.971 178.579 177.584 0.040 0.000 1.063 187 A CA 0.344 52.407 52.037 0.044 0.000 0.757 187 A CB 0.088 19.113 19.000 0.042 0.000 0.991 187 A HN 0.684 nan 8.150 nan 0.000 0.503 188 R N 2.672 123.195 120.500 0.038 0.000 2.078 188 R HA -0.122 4.218 4.340 0.000 0.000 0.224 188 R C 0.706 177.030 176.300 0.040 0.000 1.149 188 R CA 1.928 58.049 56.100 0.035 0.000 0.916 188 R CB -0.512 29.805 30.300 0.028 0.000 0.821 188 R HN 0.655 nan 8.270 nan 0.000 0.434 189 N N 0.931 119.659 118.700 0.047 0.000 2.482 189 N HA 0.155 4.895 4.740 0.000 0.000 0.220 189 N C -0.725 174.824 175.510 0.065 0.000 1.255 189 N CA 0.188 53.272 53.050 0.057 0.000 0.850 189 N CB 0.621 39.148 38.487 0.067 0.000 1.127 189 N HN 0.461 nan 8.380 nan 0.000 0.475 190 A N 0.638 123.492 122.820 0.055 0.000 2.274 190 A HA 0.626 4.946 4.320 0.000 0.000 0.297 190 A C 0.043 177.661 177.584 0.056 0.000 1.191 190 A CA -0.336 51.730 52.037 0.050 0.000 0.889 190 A CB 0.796 19.817 19.000 0.035 0.000 1.294 190 A HN 0.314 nan 8.150 nan 0.000 0.506 191 E N -1.592 118.650 120.200 0.070 0.000 2.649 191 E HA 0.385 4.735 4.350 0.000 0.000 0.308 191 E C -2.463 174.236 176.600 0.165 0.000 1.017 191 E CA -0.378 56.076 56.400 0.090 0.000 0.848 191 E CB 1.097 30.836 29.700 0.065 0.000 1.240 191 E HN 0.745 nan 8.360 nan 0.000 0.421 192 Y N 4.561 124.850 120.300 -0.018 0.000 2.287 192 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 192 Y C -1.662 174.225 175.900 -0.021 0.000 1.139 192 Y CA -0.757 57.322 58.100 -0.036 0.000 1.167 192 Y CB 1.215 39.644 38.460 -0.052 0.000 1.158 192 Y HN 0.548 nan 8.280 nan 0.000 0.434 193 N N 8.777 127.213 118.700 -0.440 0.000 2.716 193 N HA 0.326 5.066 4.740 0.000 0.000 0.253 193 N C -2.397 172.816 175.510 -0.496 0.000 1.170 193 N CA -2.575 50.204 53.050 -0.451 0.000 0.807 193 N CB 1.686 40.067 38.487 -0.178 0.000 1.183 193 N HN 0.320 nan 8.380 nan 0.000 0.524 194 P HA -0.215 nan 4.420 nan 0.000 0.218 194 P C 0.654 177.843 177.300 -0.184 0.000 1.146 194 P CA 1.290 64.116 63.100 -0.456 0.000 0.820 194 P CB 0.535 32.005 31.700 -0.384 0.000 0.778 195 K N -0.026 120.277 120.400 -0.163 0.000 2.148 195 K HA -0.107 4.213 4.320 0.000 0.000 0.204 195 K C 2.537 179.120 176.600 -0.029 0.000 1.050 195 K CA 1.309 57.552 56.287 -0.072 0.000 0.942 195 K CB -0.145 32.317 32.500 -0.064 0.000 0.724 195 K HN 0.283 nan 8.250 nan 0.000 0.446 196 R N -0.643 119.839 120.500 -0.030 0.000 2.057 196 R HA 0.079 4.419 4.340 0.000 0.000 0.224 196 R C 0.682 177.076 176.300 0.156 0.000 1.136 196 R CA 0.737 56.856 56.100 0.033 0.000 0.968 196 R CB -0.062 30.249 30.300 0.018 0.000 0.863 196 R HN 0.018 nan 8.270 nan 0.000 0.433 197 F N -0.823 119.080 119.950 -0.079 0.000 2.596 197 F HA 0.487 5.014 4.527 0.000 0.000 0.311 197 F C -0.209 175.575 175.800 -0.027 0.000 1.116 197 F CA -1.103 56.875 58.000 -0.037 0.000 0.957 197 F CB 2.108 41.088 39.000 -0.033 0.000 1.250 197 F HN 0.060 nan 8.300 nan 0.000 0.444 198 A N 3.835 126.371 122.820 -0.473 0.000 2.264 198 A HA 0.509 4.829 4.320 0.000 0.000 0.207 198 A C 0.417 177.696 177.584 -0.509 0.000 1.196 198 A CA 1.092 52.909 52.037 -0.367 0.000 0.778 198 A CB -0.878 18.024 19.000 -0.163 0.000 0.779 198 A HN 0.855 nan 8.150 nan 0.000 0.483 199 A N -1.660 120.637 122.820 -0.872 0.000 2.527 199 A HA 0.640 4.960 4.320 0.000 0.000 0.293 199 A C -0.619 176.780 177.584 -0.308 0.000 1.117 199 A CA -0.443 51.093 52.037 -0.835 0.000 0.723 199 A CB 0.938 18.864 19.000 -1.790 0.000 1.313 199 A HN 0.314 nan 8.150 nan 0.000 0.411 200 V N 1.357 121.063 119.914 -0.346 0.000 2.498 200 V HA 0.295 4.415 4.120 0.000 0.000 0.279 200 V C -0.359 175.662 176.094 -0.121 0.000 1.048 200 V CA 0.088 62.292 62.300 -0.160 0.000 0.967 200 V CB 0.922 32.585 31.823 -0.267 0.000 0.988 200 V HN 0.574 nan 8.190 nan 0.000 0.473 201 I N 6.754 127.318 120.570 -0.011 0.000 2.330 201 I HA 0.455 4.625 4.170 0.000 0.000 0.289 201 I C -0.031 176.087 176.117 0.001 0.000 1.001 201 I CA 0.096 61.394 61.300 -0.004 0.000 1.193 201 I CB 1.201 39.232 38.000 0.051 0.000 1.345 201 I HN 0.578 nan 8.210 nan 0.000 0.461 202 M N 6.845 126.430 119.600 -0.026 0.000 2.602 202 M HA 0.607 5.087 4.480 0.000 0.000 0.312 202 M C -1.365 175.020 176.300 0.141 0.000 1.181 202 M CA -0.444 54.894 55.300 0.063 0.000 0.910 202 M CB 2.062 34.719 32.600 0.095 0.000 1.723 202 M HN 0.460 nan 8.290 nan 0.000 0.459 203 R N 4.893 125.529 120.500 0.226 0.000 2.515 203 R HA 0.538 4.878 4.340 0.000 0.000 0.291 203 R C -1.199 175.220 176.300 0.198 0.000 1.046 203 R CA -0.637 55.608 56.100 0.243 0.000 0.914 203 R CB 1.803 32.179 30.300 0.127 0.000 1.191 203 R HN 0.853 nan 8.270 nan 0.000 0.435 204 I N -0.996 119.687 120.570 0.188 0.000 2.577 204 I HA 0.455 4.625 4.170 0.000 0.000 0.305 204 I C 0.642 176.776 176.117 0.029 0.000 0.986 204 I CA -0.847 60.452 61.300 -0.003 0.000 1.189 204 I CB 2.080 39.931 38.000 -0.250 0.000 1.355 204 I HN 0.513 nan 8.210 nan 0.000 0.476 205 R N 1.387 121.889 120.500 0.004 0.000 2.300 205 R HA 0.265 4.605 4.340 0.000 0.000 0.199 205 R C -0.299 176.004 176.300 0.005 0.000 0.920 205 R CA 0.364 56.472 56.100 0.014 0.000 1.046 205 R CB 0.394 30.700 30.300 0.010 0.000 0.984 205 R HN 0.674 nan 8.270 nan 0.000 0.493 206 E N 0.587 120.778 120.200 -0.015 0.000 2.454 206 E HA 0.196 4.546 4.350 0.000 0.000 0.315 206 E C -2.765 173.813 176.600 -0.037 0.000 0.907 206 E CA -1.770 54.622 56.400 -0.014 0.000 0.797 206 E CB 2.223 31.914 29.700 -0.014 0.000 1.396 206 E HN -0.067 nan 8.360 nan 0.000 0.389 207 P HA 0.141 nan 4.420 nan 0.000 0.271 207 P C -0.315 177.011 177.300 0.044 0.000 1.226 207 P CA -0.522 62.591 63.100 0.022 0.000 0.765 207 P CB 0.332 32.059 31.700 0.046 0.000 0.835 208 R N 3.118 123.645 120.500 0.044 0.000 2.633 208 R HA 0.177 4.517 4.340 0.000 0.000 0.357 208 R C 0.077 176.431 176.300 0.090 0.000 0.923 208 R CA 0.869 57.003 56.100 0.058 0.000 1.046 208 R CB -1.397 28.929 30.300 0.043 0.000 0.924 208 R HN 0.736 nan 8.270 nan 0.000 0.413 209 T N -0.538 114.098 114.554 0.137 0.000 2.671 209 T HA 0.653 5.003 4.350 0.000 0.000 0.300 209 T C -0.758 174.067 174.700 0.209 0.000 1.238 209 T CA -0.853 61.356 62.100 0.180 0.000 1.020 209 T CB 1.817 70.845 68.868 0.268 0.000 1.503 209 T HN 0.259 nan 8.240 nan 0.000 0.497 210 T N 0.357 114.995 114.554 0.140 0.000 2.956 210 T HA 0.798 5.148 4.350 0.000 0.000 0.312 210 T C -0.981 173.634 174.700 -0.142 0.000 1.151 210 T CA -0.555 61.572 62.100 0.046 0.000 1.024 210 T CB 1.533 70.417 68.868 0.027 0.000 1.140 210 T HN 1.158 nan 8.240 nan 0.000 0.473 211 A N 2.421 125.025 122.820 -0.359 0.000 2.413 211 A HA 0.910 5.230 4.320 0.000 0.000 0.307 211 A C -1.254 176.176 177.584 -0.256 0.000 1.087 211 A CA -0.777 50.962 52.037 -0.495 0.000 0.750 211 A CB 1.057 19.319 19.000 -1.230 0.000 1.296 211 A HN 0.796 nan 8.150 nan 0.000 0.423 212 L N 2.548 123.677 121.223 -0.156 0.000 2.295 212 L HA 0.449 4.789 4.340 0.000 0.000 0.281 212 L C -0.963 175.798 176.870 -0.182 0.000 1.018 212 L CA -0.039 54.731 54.840 -0.116 0.000 0.841 212 L CB 0.853 42.978 42.059 0.110 0.000 1.218 212 L HN 0.545 nan 8.230 nan 0.000 0.424 213 I N 2.877 123.251 120.570 -0.327 0.000 2.339 213 I HA 0.358 4.528 4.170 0.000 0.000 0.290 213 I C -0.562 175.281 176.117 -0.457 0.000 0.994 213 I CA -0.338 60.803 61.300 -0.265 0.000 1.191 213 I CB 1.034 38.905 38.000 -0.215 0.000 1.343 213 I HN 0.306 nan 8.210 nan 0.000 0.458 214 F N 3.000 122.857 119.950 -0.156 0.000 2.422 214 F HA 0.183 4.710 4.527 0.000 0.000 0.333 214 F C 1.719 177.420 175.800 -0.164 0.000 1.095 214 F CA -0.492 57.409 58.000 -0.165 0.000 1.038 214 F CB 1.803 40.724 39.000 -0.131 0.000 1.156 214 F HN 0.563 nan 8.300 nan 0.000 0.483 215 S N -0.515 115.177 115.700 -0.014 0.000 2.465 215 S HA -0.211 4.259 4.470 0.000 0.000 0.241 215 S C 1.912 176.506 174.600 -0.011 0.000 1.000 215 S CA 1.221 59.386 58.200 -0.059 0.000 0.964 215 S CB -0.862 62.309 63.200 -0.049 0.000 0.763 215 S HN 0.714 nan 8.310 nan 0.000 0.512 216 S N 0.659 116.384 115.700 0.042 0.000 2.453 216 S HA 0.328 4.798 4.470 0.000 0.000 0.231 216 S C 1.778 176.381 174.600 0.005 0.000 1.005 216 S CA 0.910 59.120 58.200 0.017 0.000 0.949 216 S CB -0.784 62.416 63.200 -0.001 0.000 0.774 216 S HN 1.506 nan 8.310 nan 0.000 0.510 217 G N 0.543 109.346 108.800 0.006 0.000 2.238 217 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 217 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 217 G C 0.003 174.911 174.900 0.013 0.000 0.996 217 G CA -0.100 44.995 45.100 -0.008 0.000 0.632 217 G HN 0.495 nan 8.290 nan 0.000 0.503 218 K N 0.901 121.318 120.400 0.027 0.000 2.185 218 K HA 0.662 4.982 4.320 0.000 0.000 0.271 218 K C 0.516 177.182 176.600 0.111 0.000 1.013 218 K CA 0.181 56.478 56.287 0.017 0.000 0.943 218 K CB 1.298 33.764 32.500 -0.058 0.000 0.998 218 K HN 0.645 nan 8.250 nan 0.000 0.468 219 M N -1.301 118.343 119.600 0.074 0.000 2.593 219 M HA 0.534 5.014 4.480 0.000 0.000 0.290 219 M C -1.139 175.194 176.300 0.054 0.000 1.244 219 M CA -1.134 54.234 55.300 0.112 0.000 0.857 219 M CB 1.845 34.465 32.600 0.033 0.000 1.738 219 M HN 0.059 nan 8.290 nan 0.000 0.461 220 V N 0.949 120.903 119.914 0.068 0.000 2.540 220 V HA 0.576 4.696 4.120 0.000 0.000 0.302 220 V C -0.999 175.067 176.094 -0.047 0.000 1.035 220 V CA -0.686 61.622 62.300 0.013 0.000 0.873 220 V CB 1.656 33.527 31.823 0.080 0.000 0.992 220 V HN 1.062 nan 8.190 nan 0.000 0.428 221 C N 5.138 124.407 119.300 -0.052 0.000 2.351 221 C HA 0.909 5.369 4.460 0.000 0.000 0.326 221 C C 0.415 175.406 174.990 0.001 0.000 1.272 221 C CA 0.173 59.174 59.018 -0.028 0.000 1.650 221 C CB 0.165 27.953 27.740 0.081 0.000 2.257 221 C HN 1.117 nan 8.230 nan 0.000 0.505 222 T N 1.788 116.350 114.554 0.014 0.000 2.903 222 T HA 0.749 5.099 4.350 0.000 0.000 0.299 222 T C 0.579 175.311 174.700 0.055 0.000 1.093 222 T CA 0.305 62.421 62.100 0.026 0.000 1.002 222 T CB 1.367 70.240 68.868 0.009 0.000 1.127 222 T HN 2.161 nan 8.240 nan 0.000 0.488 223 G N 0.745 109.575 108.800 0.050 0.000 2.259 223 G HA2 0.121 4.081 3.960 0.000 0.000 0.217 223 G HA3 0.121 4.081 3.960 0.000 0.000 0.217 223 G C 0.511 175.449 174.900 0.064 0.000 1.001 223 G CA -0.076 45.058 45.100 0.057 0.000 0.627 223 G HN 1.653 nan 8.290 nan 0.000 0.501 224 A N 0.569 123.437 122.820 0.081 0.000 2.483 224 A HA 0.553 4.873 4.320 0.000 0.000 0.238 224 A C 1.153 178.774 177.584 0.061 0.000 1.070 224 A CA 1.049 53.136 52.037 0.083 0.000 0.770 224 A CB 0.245 19.313 19.000 0.113 0.000 1.008 224 A HN 0.305 nan 8.150 nan 0.000 0.497 225 K N 0.577 121.010 120.400 0.055 0.000 2.410 225 K HA 0.139 4.459 4.320 0.000 0.000 0.200 225 K C 0.078 176.705 176.600 0.045 0.000 1.023 225 K CA 0.791 57.103 56.287 0.042 0.000 1.149 225 K CB -0.052 32.469 32.500 0.035 0.000 0.859 225 K HN 0.825 nan 8.250 nan 0.000 0.514 226 S N -0.609 115.126 115.700 0.059 0.000 2.552 226 S HA 0.123 4.594 4.470 0.000 0.000 0.272 226 S C 0.659 175.313 174.600 0.090 0.000 1.150 226 S CA -0.823 57.415 58.200 0.064 0.000 0.849 226 S CB 1.465 64.700 63.200 0.058 0.000 1.113 226 S HN 0.129 nan 8.310 nan 0.000 0.458 227 E N 1.511 121.767 120.200 0.094 0.000 2.077 227 E HA -0.211 4.139 4.350 0.000 0.000 0.193 227 E C 1.325 178.014 176.600 0.149 0.000 0.989 227 E CA 1.567 58.051 56.400 0.140 0.000 0.800 227 E CB -0.335 29.439 29.700 0.124 0.000 0.746 227 E HN 0.716 nan 8.360 nan 0.000 0.452 228 E N 1.228 121.481 120.200 0.088 0.000 2.047 228 E HA -0.171 4.179 4.350 0.000 0.000 0.191 228 E C 2.153 178.792 176.600 0.066 0.000 0.987 228 E CA 1.155 57.585 56.400 0.051 0.000 0.799 228 E CB -0.104 29.614 29.700 0.031 0.000 0.752 228 E HN 0.061 nan 8.360 nan 0.000 0.449 229 Q N 0.070 119.917 119.800 0.079 0.000 2.096 229 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 229 Q C 2.337 178.418 176.000 0.136 0.000 0.982 229 Q CA 1.506 57.359 55.803 0.084 0.000 0.850 229 Q CB -0.950 27.832 28.738 0.073 0.000 0.901 229 Q HN 0.241 nan 8.270 nan 0.000 0.422 230 S N 0.030 115.842 115.700 0.186 0.000 2.348 230 S HA -0.173 4.297 4.470 0.000 0.000 0.221 230 S C 1.957 176.810 174.600 0.422 0.000 1.033 230 S CA 1.449 59.814 58.200 0.276 0.000 1.010 230 S CB -0.056 63.311 63.200 0.278 0.000 0.891 230 S HN 0.360 nan 8.310 nan 0.000 0.442 231 R N 0.260 121.006 120.500 0.411 0.000 2.081 231 R HA -0.020 4.320 4.340 0.000 0.000 0.235 231 R C 2.435 178.821 176.300 0.144 0.000 1.131 231 R CA 1.422 57.607 56.100 0.142 0.000 0.960 231 R CB -0.476 29.560 30.300 -0.441 0.000 0.856 231 R HN 0.452 nan 8.270 nan 0.000 0.436 232 L N 0.188 121.460 121.223 0.081 0.000 1.956 232 L HA -0.231 4.109 4.340 0.000 0.000 0.216 232 L C 2.528 179.430 176.870 0.052 0.000 1.073 232 L CA 1.789 56.643 54.840 0.024 0.000 0.762 232 L CB -0.554 41.513 42.059 0.015 0.000 0.889 232 L HN 0.368 nan 8.230 nan 0.000 0.433 233 A N -0.445 122.440 122.820 0.108 0.000 1.892 233 A HA -0.289 4.031 4.320 0.000 0.000 0.218 233 A C 2.424 180.161 177.584 0.255 0.000 1.188 233 A CA 2.115 54.208 52.037 0.094 0.000 0.631 233 A CB -1.069 18.060 19.000 0.215 0.000 0.822 233 A HN 0.595 nan 8.150 nan 0.000 0.447 234 A N -0.622 122.474 122.820 0.460 0.000 1.927 234 A HA -0.257 4.063 4.320 0.000 0.000 0.220 234 A C 2.253 180.165 177.584 0.548 0.000 1.185 234 A CA 2.155 54.573 52.037 0.635 0.000 0.639 234 A CB -0.493 19.022 19.000 0.858 0.000 0.820 234 A HN 0.565 nan 8.150 nan 0.000 0.451 235 R N -0.333 120.301 120.500 0.222 0.000 2.066 235 R HA -0.081 4.259 4.340 0.000 0.000 0.232 235 R C 2.235 178.478 176.300 -0.095 0.000 1.131 235 R CA 1.598 57.566 56.100 -0.221 0.000 0.955 235 R CB -0.180 29.847 30.300 -0.454 0.000 0.851 235 R HN 0.507 nan 8.270 nan 0.000 0.432 236 K N -0.577 119.766 120.400 -0.096 0.000 2.074 236 K HA -0.221 4.099 4.320 0.000 0.000 0.209 236 K C 2.072 178.595 176.600 -0.129 0.000 1.048 236 K CA 1.740 57.929 56.287 -0.164 0.000 0.926 236 K CB -0.366 31.965 32.500 -0.280 0.000 0.713 236 K HN 0.252 nan 8.250 nan 0.000 0.444 237 Y N 0.898 121.232 120.300 0.056 0.000 2.145 237 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 237 Y C 2.601 178.539 175.900 0.063 0.000 1.145 237 Y CA 1.207 59.345 58.100 0.063 0.000 1.148 237 Y CB -0.791 37.723 38.460 0.090 0.000 0.981 237 Y HN 0.103 nan 8.280 nan 0.000 0.507 238 A N -0.032 122.939 122.820 0.252 0.000 1.972 238 A HA -0.195 4.125 4.320 0.000 0.000 0.219 238 A C 2.378 180.020 177.584 0.097 0.000 1.169 238 A CA 1.464 53.617 52.037 0.192 0.000 0.635 238 A CB -0.513 18.639 19.000 0.253 0.000 0.810 238 A HN 0.323 nan 8.150 nan 0.000 0.446 239 R N -0.283 120.239 120.500 0.037 0.000 2.075 239 R HA -0.131 4.209 4.340 0.000 0.000 0.230 239 R C 2.360 178.686 176.300 0.043 0.000 1.140 239 R CA 2.015 58.123 56.100 0.012 0.000 0.928 239 R CB -0.972 29.307 30.300 -0.035 0.000 0.834 239 R HN 0.584 nan 8.270 nan 0.000 0.429 240 V N -0.627 119.311 119.914 0.040 0.000 2.363 240 V HA -0.241 3.879 4.120 0.000 0.000 0.254 240 V C 2.365 178.512 176.094 0.089 0.000 1.074 240 V CA 2.074 64.407 62.300 0.055 0.000 1.069 240 V CB -1.154 30.703 31.823 0.057 0.000 0.659 240 V HN 0.060 nan 8.190 nan 0.000 0.455 241 V N 1.043 121.013 119.914 0.094 0.000 2.233 241 V HA -0.347 3.773 4.120 0.000 0.000 0.247 241 V C 2.870 179.088 176.094 0.207 0.000 1.050 241 V CA 2.757 65.114 62.300 0.096 0.000 1.010 241 V CB -1.105 30.741 31.823 0.037 0.000 0.637 241 V HN 0.780 nan 8.190 nan 0.000 0.444 242 Q N 0.460 120.353 119.800 0.155 0.000 2.045 242 Q HA -0.311 4.029 4.340 0.000 0.000 0.206 242 Q C 2.298 178.372 176.000 0.123 0.000 0.991 242 Q CA 2.032 57.925 55.803 0.151 0.000 0.851 242 Q CB -0.412 28.380 28.738 0.090 0.000 0.911 242 Q HN 0.429 nan 8.270 nan 0.000 0.418 243 K N 0.752 121.205 120.400 0.088 0.000 2.442 243 K HA -0.041 4.279 4.320 0.000 0.000 0.198 243 K C 1.696 178.340 176.600 0.073 0.000 1.044 243 K CA 0.560 56.883 56.287 0.060 0.000 0.948 243 K CB -0.165 32.359 32.500 0.039 0.000 0.762 243 K HN 0.391 nan 8.250 nan 0.000 0.472 244 L N -0.230 121.076 121.223 0.139 0.000 2.653 244 L HA 0.152 4.492 4.340 0.000 0.000 0.231 244 L C 0.588 177.493 176.870 0.059 0.000 1.153 244 L CA 0.275 55.206 54.840 0.151 0.000 0.933 244 L CB -0.097 42.124 42.059 0.271 0.000 1.175 244 L HN 0.235 nan 8.230 nan 0.000 0.473 245 G N 0.636 109.446 108.800 0.018 0.000 2.370 245 G HA2 -0.267 3.693 3.960 0.000 0.000 0.268 245 G HA3 -0.267 3.693 3.960 0.000 0.000 0.268 245 G C -0.554 174.139 174.900 -0.345 0.000 1.122 245 G CA -0.484 44.523 45.100 -0.156 0.000 0.963 245 G HN 0.161 nan 8.290 nan 0.000 0.500 246 F N -0.854 119.102 119.950 0.010 0.000 2.556 246 F HA 0.532 5.059 4.527 0.000 0.000 0.314 246 F C -1.892 173.920 175.800 0.020 0.000 1.106 246 F CA -2.574 55.434 58.000 0.013 0.000 0.911 246 F CB 2.428 41.437 39.000 0.014 0.000 1.190 246 F HN -0.108 nan 8.300 nan 0.000 0.448 247 P HA 0.019 nan 4.420 nan 0.000 0.290 247 P C -0.377 177.004 177.300 0.134 0.000 1.584 247 P CA 0.149 63.322 63.100 0.122 0.000 0.813 247 P CB -0.511 31.247 31.700 0.097 0.000 1.775 248 A N 0.572 123.488 122.820 0.160 0.000 2.522 248 A HA 0.112 4.432 4.320 0.000 0.000 0.256 248 A C 0.748 178.410 177.584 0.131 0.000 1.086 248 A CA 0.548 52.670 52.037 0.142 0.000 0.763 248 A CB -0.037 19.050 19.000 0.145 0.000 1.024 248 A HN 0.175 nan 8.150 nan 0.000 0.502 249 K N 0.523 121.010 120.400 0.145 0.000 2.359 249 K HA 0.721 5.041 4.320 0.000 0.000 0.261 249 K C -0.946 175.831 176.600 0.295 0.000 1.050 249 K CA -0.374 56.014 56.287 0.168 0.000 1.053 249 K CB 0.775 33.351 32.500 0.126 0.000 1.492 249 K HN 0.538 nan 8.250 nan 0.000 0.640 250 F N 1.446 121.432 119.950 0.061 0.000 2.632 250 F HA 0.313 4.840 4.527 0.000 0.000 0.378 250 F C -1.752 174.101 175.800 0.089 0.000 1.478 250 F CA -0.589 57.460 58.000 0.082 0.000 1.089 250 F CB 0.202 39.245 39.000 0.071 0.000 1.917 250 F HN 0.093 nan 8.300 nan 0.000 0.538 251 L N 2.057 123.290 121.223 0.018 0.000 2.436 251 L HA 0.268 4.608 4.340 0.000 0.000 0.265 251 L C 0.781 177.595 176.870 -0.094 0.000 1.168 251 L CA -0.159 54.670 54.840 -0.018 0.000 0.815 251 L CB 0.307 42.370 42.059 0.007 0.000 1.109 251 L HN 0.294 nan 8.230 nan 0.000 0.462 252 D N 0.950 121.322 120.400 -0.047 0.000 2.720 252 D HA -0.322 4.318 4.640 0.000 0.000 0.229 252 D C -0.100 176.158 176.300 -0.069 0.000 1.198 252 D CA 0.494 54.469 54.000 -0.042 0.000 0.639 252 D CB -0.965 39.807 40.800 -0.046 0.000 1.003 252 D HN 0.327 nan 8.370 nan 0.000 0.411 253 F N 1.431 121.211 119.950 -0.283 0.000 2.572 253 F HA 0.229 4.756 4.527 0.000 0.000 0.370 253 F C 0.476 176.190 175.800 -0.143 0.000 1.103 253 F CA 0.196 58.006 58.000 -0.316 0.000 1.286 253 F CB 0.624 39.358 39.000 -0.444 0.000 1.105 253 F HN -0.015 nan 8.300 nan 0.000 0.583 254 K N 6.800 126.852 120.400 -0.581 0.000 2.542 254 K HA 0.394 4.714 4.320 0.000 0.000 0.259 254 K C -1.753 174.587 176.600 -0.433 0.000 0.932 254 K CA -0.893 55.205 56.287 -0.314 0.000 0.820 254 K CB 1.234 33.643 32.500 -0.152 0.000 1.345 254 K HN 0.503 nan 8.250 nan 0.000 0.432 255 I N 4.470 124.928 120.570 -0.187 0.000 2.452 255 I HA 0.044 4.215 4.170 0.000 0.000 0.287 255 I C 1.087 177.140 176.117 -0.107 0.000 1.079 255 I CA 0.299 61.522 61.300 -0.128 0.000 1.387 255 I CB 1.227 39.225 38.000 -0.002 0.000 1.404 255 I HN 0.744 nan 8.210 nan 0.000 0.522 256 Q N 4.328 124.060 119.800 -0.114 0.000 2.394 256 Q HA 0.200 4.540 4.340 0.000 0.000 0.218 256 Q C 0.422 176.390 176.000 -0.054 0.000 0.907 256 Q CA 0.530 56.282 55.803 -0.085 0.000 0.919 256 Q CB 0.829 29.509 28.738 -0.097 0.000 1.051 256 Q HN 0.730 nan 8.270 nan 0.000 0.538 257 N N -0.184 118.487 118.700 -0.047 0.000 2.555 257 N HA 0.270 5.010 4.740 0.000 0.000 0.265 257 N C -1.539 173.956 175.510 -0.025 0.000 1.135 257 N CA -0.012 53.019 53.050 -0.032 0.000 0.925 257 N CB 1.592 40.062 38.487 -0.028 0.000 1.662 257 N HN -0.077 nan 8.380 nan 0.000 0.489 258 M N 0.941 120.526 119.600 -0.025 0.000 2.501 258 M HA 0.568 5.048 4.480 0.000 0.000 0.293 258 M C -1.429 174.856 176.300 -0.026 0.000 1.192 258 M CA -0.977 54.308 55.300 -0.024 0.000 0.886 258 M CB 2.085 34.664 32.600 -0.035 0.000 1.710 258 M HN -0.001 nan 8.290 nan 0.000 0.457 259 V N 1.210 121.114 119.914 -0.018 0.000 2.495 259 V HA 0.923 5.043 4.120 0.000 0.000 0.298 259 V C 0.199 176.283 176.094 -0.017 0.000 1.031 259 V CA -0.352 61.943 62.300 -0.009 0.000 0.871 259 V CB 1.741 33.569 31.823 0.008 0.000 0.988 259 V HN 1.067 nan 8.190 nan 0.000 0.432 260 G N 2.211 111.000 108.800 -0.018 0.000 2.574 260 G HA2 0.814 4.774 3.960 0.000 0.000 0.299 260 G HA3 0.814 4.774 3.960 0.000 0.000 0.299 260 G C -0.788 174.110 174.900 -0.003 0.000 1.298 260 G CA -0.231 44.853 45.100 -0.027 0.000 0.952 260 G HN 1.027 nan 8.290 nan 0.000 0.477 261 S N -1.929 113.761 115.700 -0.016 0.000 2.607 261 S HA 0.827 5.297 4.470 0.000 0.000 0.273 261 S C -0.312 174.254 174.600 -0.057 0.000 1.148 261 S CA -0.170 58.027 58.200 -0.004 0.000 0.833 261 S CB 1.290 64.506 63.200 0.027 0.000 1.130 261 S HN 2.292 nan 8.310 nan 0.000 0.470 262 C N -0.383 118.885 119.300 -0.053 0.000 3.211 262 C HA 0.842 5.302 4.460 0.000 0.000 0.350 262 C C -2.154 172.819 174.990 -0.029 0.000 1.413 262 C CA -0.673 58.286 59.018 -0.099 0.000 1.203 262 C CB 0.513 28.082 27.740 -0.284 0.000 1.506 262 C HN 1.025 nan 8.230 nan 0.000 0.448 263 D N 0.271 120.655 120.400 -0.026 0.000 2.549 263 D HA 0.472 5.112 4.640 0.000 0.000 0.251 263 D C 0.871 177.200 176.300 0.048 0.000 1.153 263 D CA -0.188 53.818 54.000 0.009 0.000 0.861 263 D CB 2.050 42.850 40.800 0.000 0.000 1.207 263 D HN 1.286 nan 8.370 nan 0.000 0.543 264 V N 1.550 121.486 119.914 0.037 0.000 3.444 264 V HA 0.061 4.181 4.120 0.000 0.000 0.271 264 V C 0.924 177.068 176.094 0.084 0.000 1.188 264 V CA 0.583 62.947 62.300 0.107 0.000 1.168 264 V CB -1.194 30.536 31.823 -0.155 0.000 0.810 264 V HN 0.807 nan 8.190 nan 0.000 0.500 265 K N -0.115 120.297 120.400 0.021 0.000 3.341 265 K HA -0.219 4.101 4.320 0.000 0.000 0.305 265 K C -0.210 176.516 176.600 0.210 0.000 1.270 265 K CA 1.344 57.698 56.287 0.113 0.000 0.897 265 K CB -2.262 30.345 32.500 0.179 0.000 1.264 265 K HN 0.882 nan 8.250 nan 0.000 0.468 266 F N -2.010 117.990 119.950 0.083 0.000 2.628 266 F HA 0.596 5.123 4.527 0.000 0.000 0.309 266 F C -2.942 172.888 175.800 0.050 0.000 1.108 266 F CA -2.907 55.126 58.000 0.056 0.000 0.971 266 F CB 1.018 40.045 39.000 0.046 0.000 1.279 266 F HN -0.315 nan 8.300 nan 0.000 0.441 267 P HA 0.281 nan 4.420 nan 0.000 0.268 267 P C -0.655 176.744 177.300 0.165 0.000 1.205 267 P CA 0.184 63.349 63.100 0.109 0.000 0.771 267 P CB 1.622 33.385 31.700 0.105 0.000 0.858 268 I N 2.905 123.510 120.570 0.058 0.000 2.493 268 I HA 0.346 4.516 4.170 0.000 0.000 0.298 268 I C 1.149 177.281 176.117 0.026 0.000 0.998 268 I CA -0.979 60.364 61.300 0.071 0.000 1.137 268 I CB 1.921 39.903 38.000 -0.030 0.000 1.310 268 I HN 0.144 nan 8.210 nan 0.000 0.445 269 R N 5.310 125.846 120.500 0.060 0.000 2.891 269 R HA 0.287 4.628 4.340 0.000 0.000 0.248 269 R C 1.008 177.201 176.300 -0.178 0.000 1.439 269 R CA -0.206 55.892 56.100 -0.003 0.000 1.288 269 R CB 0.154 30.519 30.300 0.107 0.000 1.212 269 R HN 0.683 nan 8.270 nan 0.000 0.605 270 L N 1.379 122.437 121.223 -0.275 0.000 2.079 270 L HA -0.266 4.074 4.340 0.000 0.000 0.210 270 L C 1.683 178.287 176.870 -0.443 0.000 1.081 270 L CA 1.654 56.201 54.840 -0.488 0.000 0.752 270 L CB -0.337 41.198 42.059 -0.873 0.000 0.896 270 L HN 0.561 nan 8.230 nan 0.000 0.433 271 E N 0.352 120.392 120.200 -0.266 0.000 2.085 271 E HA -0.180 4.170 4.350 0.000 0.000 0.194 271 E C 2.251 178.753 176.600 -0.164 0.000 0.994 271 E CA 1.274 57.609 56.400 -0.109 0.000 0.801 271 E CB -0.540 29.156 29.700 -0.007 0.000 0.743 271 E HN 0.518 nan 8.360 nan 0.000 0.453 272 G N 1.456 110.101 108.800 -0.259 0.000 2.394 272 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 272 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 272 G C 1.543 175.854 174.900 -0.982 0.000 1.165 272 G CA 0.324 45.190 45.100 -0.391 0.000 0.784 272 G HN 0.180 nan 8.290 nan 0.000 0.535 273 L N 0.412 120.856 121.223 -1.297 0.000 2.079 273 L HA -0.043 4.297 4.340 0.000 0.000 0.210 273 L C 2.782 179.433 176.870 -0.366 0.000 1.081 273 L CA 0.999 55.191 54.840 -1.081 0.000 0.752 273 L CB -0.162 41.495 42.059 -0.671 0.000 0.896 273 L HN 0.159 nan 8.230 nan 0.000 0.433 274 V N -0.125 119.643 119.914 -0.244 0.000 2.515 274 V HA -0.248 3.872 4.120 0.000 0.000 0.250 274 V C 2.345 178.445 176.094 0.009 0.000 1.058 274 V CA 1.170 63.444 62.300 -0.043 0.000 1.064 274 V CB -0.045 31.791 31.823 0.023 0.000 0.675 274 V HN 0.380 nan 8.190 nan 0.000 0.461 275 L N 0.671 121.875 121.223 -0.031 0.000 1.994 275 L HA -0.131 4.209 4.340 0.000 0.000 0.208 275 L C 2.717 179.642 176.870 0.091 0.000 1.071 275 L CA 3.052 57.910 54.840 0.030 0.000 0.745 275 L CB -1.219 40.857 42.059 0.029 0.000 0.892 275 L HN 0.659 nan 8.230 nan 0.000 0.431 276 T N -4.661 109.991 114.554 0.162 0.000 3.043 276 T HA -0.112 4.238 4.350 0.000 0.000 0.263 276 T C 1.117 175.989 174.700 0.287 0.000 1.094 276 T CA 0.681 62.954 62.100 0.289 0.000 1.127 276 T CB -0.303 68.897 68.868 0.552 0.000 0.905 276 T HN 0.386 nan 8.240 nan 0.000 0.490 277 H N 0.321 119.462 119.070 0.119 0.000 2.475 277 H HA 0.462 5.018 4.556 0.000 0.000 0.276 277 H C 1.651 177.049 175.328 0.116 0.000 1.126 277 H CA -0.579 55.591 56.048 0.204 0.000 1.023 277 H CB 0.191 30.136 29.762 0.306 0.000 1.669 277 H HN 0.093 nan 8.280 nan 0.000 0.573 278 Q N 0.783 120.651 119.800 0.112 0.000 2.182 278 Q HA -0.263 4.077 4.340 0.000 0.000 0.213 278 Q C 1.424 177.381 176.000 -0.072 0.000 1.000 278 Q CA 1.812 57.626 55.803 0.020 0.000 0.889 278 Q CB 0.016 28.750 28.738 -0.007 0.000 0.932 278 Q HN 0.649 nan 8.270 nan 0.000 0.415 279 Q N -1.176 118.523 119.800 -0.167 0.000 2.248 279 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 279 Q C 1.336 176.939 176.000 -0.661 0.000 0.984 279 Q CA 1.626 57.153 55.803 -0.461 0.000 0.875 279 Q CB -0.299 28.011 28.738 -0.714 0.000 0.910 279 Q HN 0.438 nan 8.270 nan 0.000 0.433 280 F N -1.290 118.533 119.950 -0.211 0.000 2.728 280 F HA 0.334 4.861 4.527 0.000 0.000 0.314 280 F C 0.405 175.935 175.800 -0.450 0.000 1.094 280 F CA -0.459 57.297 58.000 -0.407 0.000 1.217 280 F CB 0.721 39.255 39.000 -0.778 0.000 1.056 280 F HN -0.253 nan 8.300 nan 0.000 0.577 281 S N -0.366 115.281 115.700 -0.088 0.000 2.690 281 S HA 0.627 5.097 4.470 0.000 0.000 0.291 281 S C -0.285 174.320 174.600 0.008 0.000 1.138 281 S CA -0.643 57.540 58.200 -0.029 0.000 1.013 281 S CB 1.819 65.055 63.200 0.059 0.000 1.053 281 S HN 0.007 nan 8.310 nan 0.000 0.539 282 S N 1.343 117.078 115.700 0.058 0.000 2.652 282 S HA 0.480 4.950 4.470 0.000 0.000 0.273 282 S C -2.162 172.537 174.600 0.165 0.000 1.172 282 S CA -0.499 57.745 58.200 0.072 0.000 1.009 282 S CB 0.583 63.802 63.200 0.032 0.000 1.094 282 S HN 0.669 nan 8.310 nan 0.000 0.471 283 Y N 4.048 124.353 120.300 0.008 0.000 2.475 283 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 283 Y C -1.125 174.787 175.900 0.019 0.000 1.068 283 Y CA -0.627 57.482 58.100 0.015 0.000 1.307 283 Y CB 0.933 39.389 38.460 -0.008 0.000 1.097 283 Y HN 0.551 nan 8.280 nan 0.000 0.530 284 E N 7.437 127.449 120.200 -0.312 0.000 2.207 284 E HA 0.281 4.631 4.350 0.000 0.000 0.250 284 E C -2.321 174.066 176.600 -0.354 0.000 0.890 284 E CA -2.056 54.150 56.400 -0.323 0.000 0.749 284 E CB 1.929 31.554 29.700 -0.125 0.000 1.193 284 E HN 0.460 nan 8.360 nan 0.000 0.423 285 P HA -0.151 nan 4.420 nan 0.000 0.219 285 P C 0.714 177.934 177.300 -0.133 0.000 1.146 285 P CA 1.185 64.100 63.100 -0.310 0.000 0.808 285 P CB 0.455 31.989 31.700 -0.277 0.000 0.779 286 E N -1.495 118.641 120.200 -0.107 0.000 2.274 286 E HA -0.073 4.277 4.350 0.000 0.000 0.194 286 E C 1.278 177.872 176.600 -0.010 0.000 0.996 286 E CA 0.586 56.957 56.400 -0.048 0.000 0.840 286 E CB -0.267 29.408 29.700 -0.042 0.000 0.772 286 E HN 0.197 nan 8.360 nan 0.000 0.491 287 L N -0.908 120.316 121.223 0.002 0.000 2.316 287 L HA 0.249 4.589 4.340 0.000 0.000 0.207 287 L C -0.048 176.944 176.870 0.203 0.000 1.070 287 L CA 0.729 55.610 54.840 0.068 0.000 0.820 287 L CB 0.343 42.428 42.059 0.043 0.000 0.992 287 L HN -0.005 nan 8.230 nan 0.000 0.466 288 F N -0.159 119.778 119.950 -0.021 0.000 2.680 288 F HA 0.322 4.849 4.527 0.000 0.000 0.315 288 F C -2.075 173.766 175.800 0.067 0.000 1.099 288 F CA -1.369 56.655 58.000 0.039 0.000 1.033 288 F CB 1.169 40.202 39.000 0.054 0.000 1.285 288 F HN -0.224 nan 8.300 nan 0.000 0.457 289 P HA 0.111 nan 4.420 nan 0.000 0.230 289 P C 0.391 177.704 177.300 0.022 0.000 1.158 289 P CA 0.874 63.861 63.100 -0.188 0.000 0.769 289 P CB 0.277 31.854 31.700 -0.205 0.000 0.807 290 G N 0.269 108.979 108.800 -0.150 0.000 2.417 290 G HA2 0.492 4.452 3.960 0.000 0.000 0.334 290 G HA3 0.492 4.452 3.960 0.000 0.000 0.334 290 G C -1.286 173.728 174.900 0.190 0.000 1.150 290 G CA -0.739 44.272 45.100 -0.149 0.000 0.923 290 G HN 0.222 nan 8.290 nan 0.000 0.485 291 L N 1.776 123.002 121.223 0.004 0.000 2.331 291 L HA 0.501 4.841 4.340 0.000 0.000 0.278 291 L C -0.217 176.686 176.870 0.054 0.000 1.106 291 L CA -0.648 54.257 54.840 0.109 0.000 0.824 291 L CB 0.435 42.425 42.059 -0.114 0.000 1.142 291 L HN 0.323 nan 8.230 nan 0.000 0.443 292 I N 5.666 126.303 120.570 0.112 0.000 2.304 292 I HA 0.134 4.304 4.170 0.000 0.000 0.291 292 I C -1.021 175.161 176.117 0.109 0.000 1.018 292 I CA -0.361 60.985 61.300 0.076 0.000 1.260 292 I CB 0.672 38.692 38.000 0.033 0.000 1.390 292 I HN 0.534 nan 8.210 nan 0.000 0.475 293 Y N 6.829 127.135 120.300 0.010 0.000 2.342 293 Y HA 0.402 4.952 4.550 0.000 0.000 0.338 293 Y C 0.005 175.945 175.900 0.066 0.000 0.965 293 Y CA -0.651 57.476 58.100 0.045 0.000 1.159 293 Y CB 0.790 39.250 38.460 0.000 0.000 1.157 293 Y HN 0.427 nan 8.280 nan 0.000 0.486 294 R N 6.911 127.406 120.500 -0.008 0.000 2.369 294 R HA 0.257 4.597 4.340 0.000 0.000 0.310 294 R C -0.530 175.874 176.300 0.174 0.000 1.141 294 R CA -0.556 55.601 56.100 0.095 0.000 1.116 294 R CB 0.759 31.087 30.300 0.046 0.000 1.135 294 R HN 0.713 nan 8.270 nan 0.000 0.529 295 M N 2.898 122.659 119.600 0.270 0.000 2.228 295 M HA 0.112 4.592 4.480 0.000 0.000 0.351 295 M C 0.834 177.242 176.300 0.181 0.000 1.233 295 M CA 0.383 55.828 55.300 0.241 0.000 1.129 295 M CB 0.713 33.439 32.600 0.210 0.000 1.604 295 M HN 0.587 nan 8.290 nan 0.000 0.457 296 I N 1.975 122.662 120.570 0.195 0.000 2.400 296 I HA 0.002 4.172 4.170 0.000 0.000 0.248 296 I C 0.406 176.587 176.117 0.106 0.000 1.109 296 I CA 0.745 62.147 61.300 0.169 0.000 1.425 296 I CB -0.034 38.105 38.000 0.232 0.000 1.094 296 I HN 0.542 nan 8.210 nan 0.000 0.425 297 K N 2.326 122.780 120.400 0.089 0.000 2.640 297 K HA 0.354 4.674 4.320 0.000 0.000 0.245 297 K C -2.710 173.921 176.600 0.052 0.000 0.962 297 K CA -2.091 54.234 56.287 0.064 0.000 0.896 297 K CB 1.317 33.853 32.500 0.059 0.000 1.147 297 K HN -0.222 nan 8.250 nan 0.000 0.445 298 P HA 0.213 nan 4.420 nan 0.000 0.274 298 P C -0.762 176.575 177.300 0.060 0.000 1.237 298 P CA -0.571 62.560 63.100 0.051 0.000 0.793 298 P CB 0.754 32.481 31.700 0.044 0.000 0.977 299 R N 1.891 122.423 120.500 0.052 0.000 2.853 299 R HA 0.229 4.569 4.340 0.000 0.000 0.238 299 R C -0.166 176.165 176.300 0.051 0.000 1.538 299 R CA 0.388 56.521 56.100 0.055 0.000 1.166 299 R CB -1.279 29.045 30.300 0.040 0.000 1.201 299 R HN 0.397 nan 8.270 nan 0.000 0.606 300 I N 2.164 122.775 120.570 0.069 0.000 2.730 300 I HA 0.313 4.484 4.170 0.000 0.000 0.298 300 I C -0.627 175.546 176.117 0.093 0.000 1.089 300 I CA -1.063 60.276 61.300 0.064 0.000 1.041 300 I CB 2.320 40.354 38.000 0.056 0.000 1.235 300 I HN 0.007 nan 8.210 nan 0.000 0.423 301 V N 6.007 125.967 119.914 0.077 0.000 2.459 301 V HA 0.476 4.596 4.120 0.000 0.000 0.295 301 V C -0.380 175.769 176.094 0.092 0.000 1.029 301 V CA -0.487 61.870 62.300 0.094 0.000 0.874 301 V CB 2.068 33.924 31.823 0.055 0.000 0.985 301 V HN 0.380 nan 8.190 nan 0.000 0.438 302 L N 5.920 127.219 121.223 0.126 0.000 2.330 302 L HA 0.642 4.982 4.340 0.000 0.000 0.271 302 L C -0.497 176.411 176.870 0.064 0.000 1.013 302 L CA -0.314 54.581 54.840 0.092 0.000 0.816 302 L CB 1.607 43.703 42.059 0.061 0.000 1.287 302 L HN 0.370 nan 8.230 nan 0.000 0.435 303 L N 3.519 124.756 121.223 0.022 0.000 2.343 303 L HA 0.585 4.925 4.340 0.000 0.000 0.278 303 L C -0.893 175.807 176.870 -0.283 0.000 0.996 303 L CA -0.280 54.497 54.840 -0.105 0.000 0.831 303 L CB 1.494 43.578 42.059 0.043 0.000 1.232 303 L HN 0.466 nan 8.230 nan 0.000 0.413 304 I N 2.817 123.133 120.570 -0.423 0.000 2.404 304 I HA 0.443 4.613 4.170 0.000 0.000 0.293 304 I C -0.786 174.969 176.117 -0.603 0.000 0.992 304 I CA -0.401 60.678 61.300 -0.369 0.000 1.149 304 I CB 1.577 39.460 38.000 -0.194 0.000 1.315 304 I HN 0.311 nan 8.210 nan 0.000 0.446 305 F N 3.735 123.676 119.950 -0.016 0.000 2.507 305 F HA 0.281 4.808 4.527 0.000 0.000 0.327 305 F C 1.279 177.035 175.800 -0.072 0.000 1.068 305 F CA -0.858 57.119 58.000 -0.038 0.000 0.965 305 F CB 1.444 40.428 39.000 -0.027 0.000 1.192 305 F HN 0.281 nan 8.300 nan 0.000 0.476 306 V N -1.159 118.820 119.914 0.109 0.000 2.688 306 V HA -0.231 3.889 4.120 0.000 0.000 0.256 306 V C 1.902 178.021 176.094 0.043 0.000 1.084 306 V CA 1.911 64.231 62.300 0.033 0.000 1.103 306 V CB -1.440 30.403 31.823 0.034 0.000 0.688 306 V HN 0.875 nan 8.190 nan 0.000 0.480 307 S N 0.694 116.440 115.700 0.077 0.000 2.447 307 S HA 0.217 4.687 4.470 0.000 0.000 0.233 307 S C 1.867 176.465 174.600 -0.003 0.000 1.006 307 S CA 1.413 59.633 58.200 0.034 0.000 0.957 307 S CB -0.116 63.095 63.200 0.018 0.000 0.773 307 S HN 1.811 nan 8.310 nan 0.000 0.507 308 G N 0.306 109.095 108.800 -0.018 0.000 2.179 308 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 308 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 308 G C 0.017 174.889 174.900 -0.047 0.000 0.990 308 G CA 0.019 45.033 45.100 -0.143 0.000 0.646 308 G HN 0.501 nan 8.290 nan 0.000 0.517 309 K N 0.355 120.797 120.400 0.070 0.000 2.185 309 K HA 0.644 4.964 4.320 0.000 0.000 0.271 309 K C -0.260 176.492 176.600 0.253 0.000 1.013 309 K CA -0.188 56.172 56.287 0.121 0.000 0.943 309 K CB 1.987 34.530 32.500 0.072 0.000 0.998 309 K HN 0.152 nan 8.250 nan 0.000 0.468 310 V N 2.323 122.360 119.914 0.205 0.000 2.888 310 V HA 0.325 4.445 4.120 0.000 0.000 0.309 310 V C -0.753 175.456 176.094 0.192 0.000 1.114 310 V CA -0.958 61.470 62.300 0.213 0.000 0.940 310 V CB 2.437 34.362 31.823 0.169 0.000 1.021 310 V HN 0.442 nan 8.190 nan 0.000 0.426 311 V N 5.053 125.093 119.914 0.209 0.000 2.680 311 V HA 0.678 4.798 4.120 0.000 0.000 0.309 311 V C -0.879 175.284 176.094 0.114 0.000 1.052 311 V CA -0.682 61.715 62.300 0.162 0.000 0.908 311 V CB 1.843 33.796 31.823 0.216 0.000 1.001 311 V HN 0.650 nan 8.190 nan 0.000 0.431 312 L N 2.991 124.261 121.223 0.078 0.000 2.408 312 L HA 0.859 5.199 4.340 0.000 0.000 0.268 312 L C -0.159 176.732 176.870 0.035 0.000 0.986 312 L CA 0.059 54.936 54.840 0.061 0.000 0.820 312 L CB 2.266 44.361 42.059 0.061 0.000 1.303 312 L HN 0.787 nan 8.230 nan 0.000 0.411 313 T N 0.301 114.874 114.554 0.032 0.000 2.816 313 T HA 0.645 4.995 4.350 0.000 0.000 0.299 313 T C 0.344 175.051 174.700 0.012 0.000 1.230 313 T CA 0.219 62.328 62.100 0.015 0.000 1.007 313 T CB 1.660 70.538 68.868 0.017 0.000 1.289 313 T HN 1.009 nan 8.240 nan 0.000 0.508 314 G N 0.605 109.405 108.800 0.000 0.000 2.179 314 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 314 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 314 G C 0.291 175.188 174.900 -0.006 0.000 0.990 314 G CA 0.152 45.252 45.100 -0.000 0.000 0.646 314 G HN 1.273 nan 8.290 nan 0.000 0.517 315 A N -0.340 122.471 122.820 -0.015 0.000 2.363 315 A HA 0.776 5.096 4.320 0.000 0.000 0.270 315 A C 1.066 178.635 177.584 -0.026 0.000 1.121 315 A CA 0.946 52.968 52.037 -0.025 0.000 0.800 315 A CB 0.806 19.775 19.000 -0.051 0.000 1.052 315 A HN 0.205 nan 8.150 nan 0.000 0.493 316 K N 0.301 120.689 120.400 -0.020 0.000 2.308 316 K HA 0.178 4.498 4.320 0.000 0.000 0.197 316 K C 0.206 176.799 176.600 -0.011 0.000 1.049 316 K CA 1.296 57.574 56.287 -0.016 0.000 0.991 316 K CB 0.458 32.952 32.500 -0.009 0.000 0.836 316 K HN 0.892 nan 8.250 nan 0.000 0.500 317 V N -2.075 117.828 119.914 -0.018 0.000 2.808 317 V HA 0.424 4.544 4.120 0.000 0.000 0.308 317 V C 0.767 176.825 176.094 -0.060 0.000 1.099 317 V CA -1.044 61.246 62.300 -0.016 0.000 0.920 317 V CB 1.997 33.825 31.823 0.009 0.000 1.014 317 V HN 0.121 nan 8.190 nan 0.000 0.425 318 R N 3.045 123.498 120.500 -0.079 0.000 2.165 318 R HA -0.248 4.092 4.340 0.000 0.000 0.254 318 R C 1.962 178.079 176.300 -0.305 0.000 1.153 318 R CA 2.788 58.759 56.100 -0.215 0.000 0.971 318 R CB -0.545 29.704 30.300 -0.084 0.000 0.878 318 R HN 1.142 nan 8.270 nan 0.000 0.449 319 A N 0.836 123.626 122.820 -0.051 0.000 1.908 319 A HA -0.216 4.104 4.320 0.000 0.000 0.218 319 A C 1.891 179.485 177.584 0.016 0.000 1.181 319 A CA 1.840 53.916 52.037 0.065 0.000 0.627 319 A CB -0.487 18.568 19.000 0.091 0.000 0.818 319 A HN 0.592 nan 8.150 nan 0.000 0.445 320 E N -0.528 119.656 120.200 -0.026 0.000 2.153 320 E HA -0.161 4.189 4.350 0.000 0.000 0.194 320 E C 1.817 178.401 176.600 -0.026 0.000 0.988 320 E CA 1.149 57.545 56.400 -0.007 0.000 0.811 320 E CB -0.300 29.395 29.700 -0.008 0.000 0.746 320 E HN 0.731 nan 8.360 nan 0.000 0.466 321 I N 0.246 120.731 120.570 -0.141 0.000 2.202 321 I HA -0.279 3.891 4.170 0.000 0.000 0.242 321 I C 1.960 178.065 176.117 -0.020 0.000 1.091 321 I CA 1.084 62.295 61.300 -0.149 0.000 1.368 321 I CB -0.229 37.576 38.000 -0.325 0.000 1.058 321 I HN 0.086 nan 8.210 nan 0.000 0.410 322 Y N 0.682 121.028 120.300 0.076 0.000 2.224 322 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 322 Y C 2.554 178.536 175.900 0.137 0.000 1.146 322 Y CA 1.167 59.331 58.100 0.106 0.000 1.182 322 Y CB -0.956 37.542 38.460 0.064 0.000 0.983 322 Y HN 0.251 nan 8.280 nan 0.000 0.524 323 E N 0.050 120.390 120.200 0.232 0.000 2.017 323 E HA -0.214 4.136 4.350 0.000 0.000 0.193 323 E C 2.450 179.125 176.600 0.124 0.000 0.997 323 E CA 1.157 57.648 56.400 0.151 0.000 0.804 323 E CB -0.223 29.537 29.700 0.100 0.000 0.757 323 E HN 0.357 nan 8.360 nan 0.000 0.448 324 A N 0.654 123.541 122.820 0.111 0.000 1.917 324 A HA -0.233 4.087 4.320 0.000 0.000 0.219 324 A C 2.034 179.674 177.584 0.094 0.000 1.182 324 A CA 1.636 53.722 52.037 0.081 0.000 0.633 324 A CB -0.980 18.068 19.000 0.080 0.000 0.819 324 A HN 0.520 nan 8.150 nan 0.000 0.448 325 F N 0.838 120.813 119.950 0.043 0.000 2.134 325 F HA -0.134 4.393 4.527 0.000 0.000 0.299 325 F C 2.273 178.121 175.800 0.079 0.000 1.097 325 F CA 2.030 60.064 58.000 0.058 0.000 1.264 325 F CB -0.155 38.899 39.000 0.090 0.000 1.001 325 F HN 0.226 nan 8.300 nan 0.000 0.479 326 E N 0.385 120.583 120.200 -0.005 0.000 2.077 326 E HA -0.220 4.130 4.350 0.000 0.000 0.193 326 E C 1.992 178.528 176.600 -0.107 0.000 0.989 326 E CA 1.385 57.734 56.400 -0.084 0.000 0.800 326 E CB -0.826 28.903 29.700 0.049 0.000 0.746 326 E HN 0.617 nan 8.360 nan 0.000 0.452 327 N N 0.152 118.808 118.700 -0.073 0.000 2.149 327 N HA -0.161 4.579 4.740 0.000 0.000 0.188 327 N C 1.777 177.191 175.510 -0.161 0.000 1.019 327 N CA 0.608 53.607 53.050 -0.084 0.000 0.857 327 N CB -0.039 38.413 38.487 -0.058 0.000 0.997 327 N HN 0.016 nan 8.380 nan 0.000 0.426 328 I N -0.097 120.326 120.570 -0.245 0.000 2.584 328 I HA -0.136 4.034 4.170 0.000 0.000 0.255 328 I C 1.704 177.633 176.117 -0.313 0.000 1.145 328 I CA 0.543 61.641 61.300 -0.338 0.000 1.462 328 I CB -0.400 37.374 38.000 -0.376 0.000 1.102 328 I HN 0.124 nan 8.210 nan 0.000 0.433 329 Y N 2.490 122.484 120.300 -0.510 0.000 2.069 329 Y HA -0.253 4.297 4.550 0.000 0.000 0.278 329 Y C -0.626 175.175 175.900 -0.166 0.000 1.175 329 Y CA 2.310 60.154 58.100 -0.426 0.000 1.134 329 Y CB -1.992 36.106 38.460 -0.604 0.000 0.965 329 Y HN 0.186 nan 8.280 nan 0.000 0.498 330 P HA -0.219 nan 4.420 nan 0.000 0.215 330 P C 1.880 179.045 177.300 -0.225 0.000 1.157 330 P CA 2.504 65.472 63.100 -0.221 0.000 0.868 330 P CB -0.189 31.459 31.700 -0.087 0.000 0.788 331 I N -1.726 118.740 120.570 -0.173 0.000 2.163 331 I HA -0.248 3.922 4.170 0.000 0.000 0.243 331 I C 2.047 178.129 176.117 -0.057 0.000 1.085 331 I CA 1.354 62.584 61.300 -0.115 0.000 1.347 331 I CB -0.908 36.981 38.000 -0.185 0.000 1.044 331 I HN -0.075 nan 8.210 nan 0.000 0.408 332 L N 0.834 121.984 121.223 -0.121 0.000 2.017 332 L HA -0.199 4.141 4.340 0.000 0.000 0.208 332 L C 2.475 179.424 176.870 0.131 0.000 1.073 332 L CA 1.770 56.615 54.840 0.008 0.000 0.745 332 L CB -1.095 40.915 42.059 -0.082 0.000 0.894 332 L HN 0.161 nan 8.230 nan 0.000 0.432 333 K N -0.693 119.641 120.400 -0.109 0.000 2.103 333 K HA -0.133 4.188 4.320 0.000 0.000 0.207 333 K C 1.970 178.399 176.600 -0.286 0.000 1.048 333 K CA 1.215 57.309 56.287 -0.322 0.000 0.930 333 K CB -0.504 31.675 32.500 -0.536 0.000 0.716 333 K HN 0.401 nan 8.250 nan 0.000 0.444 334 G N -0.696 107.938 108.800 -0.277 0.000 2.501 334 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 334 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 334 G C 0.659 175.197 174.900 -0.604 0.000 1.114 334 G CA 0.525 45.358 45.100 -0.446 0.000 0.757 334 G HN 0.278 nan 8.290 nan 0.000 0.559 335 F N 0.253 120.172 119.950 -0.051 0.000 2.805 335 F HA 0.322 4.849 4.527 0.000 0.000 0.317 335 F C 1.078 176.904 175.800 0.044 0.000 1.146 335 F CA -1.098 56.893 58.000 -0.014 0.000 1.265 335 F CB 0.377 39.361 39.000 -0.027 0.000 0.992 335 F HN -0.047 nan 8.300 nan 0.000 0.511 336 R N 0.852 121.431 120.500 0.131 0.000 2.643 336 R HA 0.236 4.577 4.340 0.000 0.000 0.270 336 R C -0.004 176.365 176.300 0.115 0.000 1.061 336 R CA -0.279 55.925 56.100 0.174 0.000 1.107 336 R CB 0.806 30.949 30.300 -0.260 0.000 0.999 336 R HN 0.134 nan 8.270 nan 0.000 0.460 337 K N 0.000 120.493 120.400 0.156 0.000 2.780 337 K HA 0.000 4.320 4.320 0.000 0.000 0.191 337 K CA 0.000 56.346 56.287 0.098 0.000 0.838 337 K CB 0.000 32.559 32.500 0.098 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543