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_R 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 0.000 174.928 174.900 0.046 0.000 0.946 158 G CA 0.000 45.121 45.100 0.034 0.000 0.502 159 S N 0.413 116.094 115.700 -0.032 0.000 2.414 159 S HA 0.317 4.787 4.470 -0.000 0.000 0.227 159 S C 2.066 176.520 174.600 -0.242 0.000 1.022 159 S CA 1.366 59.372 58.200 -0.324 0.000 0.958 159 S CB -0.102 62.689 63.200 -0.681 0.000 0.797 159 S HN 2.753 nan 8.310 nan 0.000 0.493 160 G N 0.906 109.647 108.800 -0.099 0.000 2.143 160 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.248 160 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.248 160 G C -0.083 174.776 174.900 -0.068 0.000 0.991 160 G CA 0.419 45.486 45.100 -0.056 0.000 0.689 160 G HN 0.619 nan 8.290 nan 0.000 0.522 161 I N 0.213 120.738 120.570 -0.075 0.000 2.498 161 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 161 I C -0.098 175.973 176.117 -0.075 0.000 1.032 161 I CA -1.226 60.030 61.300 -0.074 0.000 1.073 161 I CB 2.339 40.298 38.000 -0.070 0.000 1.251 161 I HN -0.131 nan 8.210 nan 0.000 0.426 162 V N 7.578 127.426 119.914 -0.110 0.000 2.347 162 V HA 0.334 4.454 4.120 -0.000 0.000 0.280 162 V C -1.955 174.067 176.094 -0.120 0.000 1.021 162 V CA -1.594 60.664 62.300 -0.070 0.000 0.847 162 V CB 1.425 33.215 31.823 -0.055 0.000 0.990 162 V HN 0.590 nan 8.190 nan 0.000 0.444 163 P HA 0.151 nan 4.420 nan 0.000 0.271 163 P C -0.730 176.537 177.300 -0.056 0.000 1.220 163 P CA -0.213 62.748 63.100 -0.233 0.000 0.768 163 P CB 0.728 32.255 31.700 -0.288 0.000 0.848 164 Q N 2.049 121.800 119.800 -0.082 0.000 2.279 164 Q HA 0.244 4.584 4.340 -0.000 0.000 0.256 164 Q C -0.161 175.815 176.000 -0.040 0.000 0.937 164 Q CA -1.008 54.775 55.803 -0.033 0.000 0.933 164 Q CB 0.673 29.388 28.738 -0.038 0.000 1.189 164 Q HN 0.374 nan 8.270 nan 0.000 0.417 165 L N 2.933 124.143 121.223 -0.021 0.000 2.540 165 L HA -0.120 4.220 4.340 -0.000 0.000 0.276 165 L C 0.919 177.780 176.870 -0.016 0.000 1.212 165 L CA 1.171 55.993 54.840 -0.030 0.000 0.893 165 L CB 0.461 42.514 42.059 -0.010 0.000 1.138 165 L HN 0.717 nan 8.230 nan 0.000 0.491 166 Q N 1.412 121.202 119.800 -0.016 0.000 2.288 166 Q HA 0.292 4.632 4.340 -0.000 0.000 0.256 166 Q C -0.313 175.689 176.000 0.003 0.000 0.835 166 Q CA 0.268 56.067 55.803 -0.007 0.000 0.958 166 Q CB 0.646 29.378 28.738 -0.010 0.000 1.125 166 Q HN 0.634 nan 8.270 nan 0.000 0.513 167 N N -0.235 118.468 118.700 0.004 0.000 2.431 167 N HA 0.372 5.112 4.740 -0.000 0.000 0.275 167 N C -1.742 173.776 175.510 0.014 0.000 1.091 167 N CA -0.228 52.830 53.050 0.013 0.000 0.922 167 N CB 1.378 39.871 38.487 0.009 0.000 1.666 167 N HN 0.003 nan 8.380 nan 0.000 0.484 168 I N 1.846 122.433 120.570 0.028 0.000 2.582 168 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 168 I C -0.688 175.448 176.117 0.032 0.000 1.066 168 I CA -0.900 60.419 61.300 0.032 0.000 1.053 168 I CB 2.463 40.498 38.000 0.059 0.000 1.241 168 I HN 0.121 nan 8.210 nan 0.000 0.421 169 V N 4.699 124.617 119.914 0.006 0.000 2.444 169 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 169 V C -0.210 175.849 176.094 -0.058 0.000 1.022 169 V CA -0.407 61.886 62.300 -0.011 0.000 0.850 169 V CB 1.716 33.528 31.823 -0.018 0.000 0.992 169 V HN 0.857 nan 8.190 nan 0.000 0.426 170 S N 2.546 118.196 115.700 -0.083 0.000 2.599 170 S HA 0.902 5.372 4.470 -0.000 0.000 0.294 170 S C -0.374 174.071 174.600 -0.259 0.000 1.094 170 S CA -0.555 57.487 58.200 -0.263 0.000 0.931 170 S CB 2.289 65.266 63.200 -0.372 0.000 1.093 170 S HN 0.923 nan 8.310 nan 0.000 0.488 171 T N -1.390 112.926 114.554 -0.396 0.000 2.907 171 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 171 T C -1.112 173.379 174.700 -0.349 0.000 1.043 171 T CA -0.762 61.176 62.100 -0.270 0.000 1.003 171 T CB 1.499 70.248 68.868 -0.199 0.000 1.084 171 T HN 1.338 nan 8.240 nan 0.000 0.483 172 V N 2.262 122.042 119.914 -0.223 0.000 3.077 172 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 172 V C -1.737 174.252 176.094 -0.174 0.000 1.276 172 V CA -0.935 61.221 62.300 -0.241 0.000 0.993 172 V CB 2.444 34.017 31.823 -0.416 0.000 1.076 172 V HN 1.117 nan 8.190 nan 0.000 0.434 173 N N 4.906 123.523 118.700 -0.138 0.000 2.444 173 N HA 0.414 5.154 4.740 -0.000 0.000 0.262 173 N C 0.696 176.182 175.510 -0.039 0.000 0.974 173 N CA -0.485 52.523 53.050 -0.071 0.000 0.933 173 N CB 1.359 39.819 38.487 -0.044 0.000 1.137 173 N HN 0.703 nan 8.380 nan 0.000 0.498 174 L N 2.559 123.775 121.223 -0.013 0.000 2.456 174 L HA 0.007 4.347 4.340 -0.000 0.000 0.224 174 L C 1.614 178.519 176.870 0.057 0.000 1.148 174 L CA 1.219 56.081 54.840 0.035 0.000 0.825 174 L CB -0.817 41.263 42.059 0.035 0.000 0.937 174 L HN 0.893 nan 8.230 nan 0.000 0.450 175 G N -0.246 108.577 108.800 0.039 0.000 2.396 175 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.242 175 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.242 175 G C 0.511 175.443 174.900 0.053 0.000 1.069 175 G CA 0.333 45.461 45.100 0.046 0.000 0.633 175 G HN 0.514 nan 8.290 nan 0.000 0.517 176 C N 1.021 120.364 119.300 0.071 0.000 2.376 176 C HA 0.871 5.331 4.460 -0.000 0.000 0.335 176 C C 0.684 175.727 174.990 0.089 0.000 1.229 176 C CA -1.868 57.203 59.018 0.088 0.000 1.867 176 C CB 1.613 29.430 27.740 0.130 0.000 2.319 176 C HN 0.458 nan 8.230 nan 0.000 0.515 177 K N 1.945 122.397 120.400 0.086 0.000 2.276 177 K HA 0.492 4.812 4.320 -0.000 0.000 0.259 177 K C -0.225 176.451 176.600 0.127 0.000 1.001 177 K CA 0.127 56.462 56.287 0.080 0.000 0.927 177 K CB 0.458 32.997 32.500 0.064 0.000 0.969 177 K HN 0.731 nan 8.250 nan 0.000 0.490 178 L N 0.049 121.322 121.223 0.083 0.000 2.230 178 L HA 0.342 4.682 4.340 -0.000 0.000 0.255 178 L C -0.228 176.690 176.870 0.080 0.000 1.039 178 L CA -0.885 54.006 54.840 0.085 0.000 0.846 178 L CB 1.698 43.655 42.059 -0.170 0.000 1.419 178 L HN 0.571 nan 8.230 nan 0.000 0.435 179 D N 1.080 121.543 120.400 0.106 0.000 2.408 179 D HA 0.165 4.805 4.640 -0.000 0.000 0.261 179 D C 0.655 176.878 176.300 -0.128 0.000 1.190 179 D CA -0.454 53.568 54.000 0.035 0.000 0.910 179 D CB 1.373 42.257 40.800 0.139 0.000 1.097 179 D HN 0.241 nan 8.370 nan 0.000 0.522 180 L N 3.200 124.251 121.223 -0.287 0.000 2.051 180 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 180 L C 2.371 178.849 176.870 -0.654 0.000 1.076 180 L CA 1.413 55.918 54.840 -0.558 0.000 0.758 180 L CB -1.038 40.483 42.059 -0.897 0.000 0.890 180 L HN 0.406 nan 8.230 nan 0.000 0.433 181 K N -0.545 119.522 120.400 -0.554 0.000 2.015 181 K HA -0.230 4.090 4.320 -0.000 0.000 0.216 181 K C 2.110 178.620 176.600 -0.150 0.000 1.052 181 K CA 2.066 58.165 56.287 -0.314 0.000 0.937 181 K CB -1.249 31.170 32.500 -0.135 0.000 0.719 181 K HN 0.447 nan 8.250 nan 0.000 0.446 182 T N 1.373 115.888 114.554 -0.066 0.000 2.622 182 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 182 T C 2.125 176.835 174.700 0.016 0.000 1.047 182 T CA 1.478 63.593 62.100 0.026 0.000 1.159 182 T CB -0.270 68.681 68.868 0.138 0.000 0.863 182 T HN 0.188 nan 8.240 nan 0.000 0.422 183 I N 1.531 122.086 120.570 -0.025 0.000 2.113 183 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 183 I C 3.092 179.175 176.117 -0.058 0.000 1.064 183 I CA 1.568 62.825 61.300 -0.072 0.000 1.320 183 I CB -0.793 37.081 38.000 -0.210 0.000 1.028 183 I HN 0.441 nan 8.210 nan 0.000 0.406 184 A N 0.717 123.477 122.820 -0.100 0.000 1.892 184 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 184 A C 2.080 179.665 177.584 0.002 0.000 1.188 184 A CA 1.706 53.722 52.037 -0.036 0.000 0.631 184 A CB -0.731 18.253 19.000 -0.026 0.000 0.822 184 A HN 0.295 nan 8.150 nan 0.000 0.447 185 L N -0.691 120.531 121.223 -0.003 0.000 1.961 185 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 185 L C 2.654 179.537 176.870 0.023 0.000 1.072 185 L CA 2.028 56.877 54.840 0.016 0.000 0.749 185 L CB -1.250 40.817 42.059 0.014 0.000 0.889 185 L HN 0.333 nan 8.230 nan 0.000 0.432 186 R N -0.506 120.012 120.500 0.030 0.000 2.070 186 R HA 0.034 4.374 4.340 -0.000 0.000 0.233 186 R C 0.908 177.230 176.300 0.036 0.000 1.137 186 R CA 0.831 56.954 56.100 0.039 0.000 0.945 186 R CB -0.453 29.883 30.300 0.061 0.000 0.845 186 R HN 0.355 nan 8.270 nan 0.000 0.430 187 A N 1.349 124.188 122.820 0.032 0.000 2.540 187 A HA -0.042 4.278 4.320 -0.000 0.000 0.239 187 A C 1.029 178.632 177.584 0.032 0.000 1.061 187 A CA 0.090 52.146 52.037 0.032 0.000 0.758 187 A CB 0.357 19.372 19.000 0.024 0.000 0.991 187 A HN 0.356 nan 8.150 nan 0.000 0.502 188 R N 1.729 122.249 120.500 0.035 0.000 2.078 188 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 188 R C 0.450 176.771 176.300 0.036 0.000 1.149 188 R CA 1.503 57.623 56.100 0.032 0.000 0.916 188 R CB -0.203 30.114 30.300 0.029 0.000 0.821 188 R HN 0.874 nan 8.270 nan 0.000 0.434 189 N N 0.986 119.713 118.700 0.044 0.000 2.482 189 N HA 0.044 4.784 4.740 -0.000 0.000 0.220 189 N C -0.454 175.090 175.510 0.057 0.000 1.255 189 N CA 0.242 53.322 53.050 0.051 0.000 0.850 189 N CB 0.625 39.149 38.487 0.063 0.000 1.127 189 N HN 0.238 nan 8.380 nan 0.000 0.475 190 A N 0.659 123.507 122.820 0.046 0.000 2.239 190 A HA 0.592 4.912 4.320 -0.000 0.000 0.303 190 A C 0.195 177.807 177.584 0.047 0.000 1.114 190 A CA -0.347 51.715 52.037 0.041 0.000 0.871 190 A CB 1.292 20.309 19.000 0.027 0.000 1.201 190 A HN 0.296 nan 8.150 nan 0.000 0.506 191 E N -1.568 118.670 120.200 0.064 0.000 2.537 191 E HA 0.386 4.736 4.350 -0.000 0.000 0.301 191 E C -2.529 174.160 176.600 0.149 0.000 0.990 191 E CA -0.353 56.095 56.400 0.080 0.000 0.828 191 E CB 1.283 31.011 29.700 0.047 0.000 1.243 191 E HN 0.705 nan 8.360 nan 0.000 0.414 192 Y N 4.488 124.781 120.300 -0.011 0.000 2.298 192 Y HA 0.417 4.967 4.550 -0.000 0.000 0.322 192 Y C -1.648 174.247 175.900 -0.008 0.000 1.138 192 Y CA -0.622 57.467 58.100 -0.019 0.000 1.127 192 Y CB 1.302 39.742 38.460 -0.034 0.000 1.178 192 Y HN 0.479 nan 8.280 nan 0.000 0.428 193 N N 8.708 127.169 118.700 -0.397 0.000 2.762 193 N HA 0.242 4.982 4.740 -0.000 0.000 0.252 193 N C -2.252 172.969 175.510 -0.482 0.000 1.269 193 N CA -1.976 50.875 53.050 -0.331 0.000 0.799 193 N CB 1.655 40.063 38.487 -0.131 0.000 1.173 193 N HN 0.432 nan 8.380 nan 0.000 0.516 194 P HA -0.187 nan 4.420 nan 0.000 0.218 194 P C 0.919 178.071 177.300 -0.247 0.000 1.146 194 P CA 1.133 63.893 63.100 -0.567 0.000 0.813 194 P CB 0.661 32.102 31.700 -0.431 0.000 0.778 195 K N -0.223 120.074 120.400 -0.173 0.000 2.057 195 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 195 K C 2.560 179.123 176.600 -0.061 0.000 1.050 195 K CA 1.094 57.328 56.287 -0.087 0.000 0.935 195 K CB -0.188 32.277 32.500 -0.059 0.000 0.715 195 K HN 0.133 nan 8.250 nan 0.000 0.439 196 R N -0.469 119.991 120.500 -0.066 0.000 2.057 196 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 196 R C 0.019 176.378 176.300 0.097 0.000 1.136 196 R CA 0.763 56.862 56.100 -0.002 0.000 0.968 196 R CB 0.292 30.585 30.300 -0.012 0.000 0.863 196 R HN 0.039 nan 8.270 nan 0.000 0.433 197 F N -1.370 118.481 119.950 -0.166 0.000 2.596 197 F HA 0.413 4.940 4.527 -0.000 0.000 0.311 197 F C 0.079 175.760 175.800 -0.198 0.000 1.116 197 F CA -0.658 57.256 58.000 -0.143 0.000 0.957 197 F CB 1.934 40.858 39.000 -0.126 0.000 1.250 197 F HN 0.046 nan 8.300 nan 0.000 0.444 198 A N 3.647 125.910 122.820 -0.928 0.000 2.259 198 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 198 A C 0.566 177.813 177.584 -0.562 0.000 1.178 198 A CA 1.338 52.990 52.037 -0.643 0.000 0.734 198 A CB -0.864 17.867 19.000 -0.447 0.000 0.774 198 A HN 0.967 nan 8.150 nan 0.000 0.481 199 A N -1.960 120.416 122.820 -0.739 0.000 2.564 199 A HA 0.638 4.958 4.320 -0.000 0.000 0.288 199 A C -0.672 176.876 177.584 -0.059 0.000 1.164 199 A CA -0.425 51.337 52.037 -0.458 0.000 0.712 199 A CB 0.715 18.993 19.000 -1.204 0.000 1.303 199 A HN 0.340 nan 8.150 nan 0.000 0.418 200 V N 1.180 121.073 119.914 -0.036 0.000 2.546 200 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 200 V C -0.332 175.741 176.094 -0.034 0.000 1.050 200 V CA -0.064 62.272 62.300 0.060 0.000 0.981 200 V CB 1.068 32.879 31.823 -0.020 0.000 0.990 200 V HN 0.567 nan 8.190 nan 0.000 0.474 201 I N 6.591 127.170 120.570 0.014 0.000 2.312 201 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 201 I C 0.047 176.152 176.117 -0.020 0.000 1.008 201 I CA 0.165 61.452 61.300 -0.022 0.000 1.226 201 I CB 0.953 38.950 38.000 -0.004 0.000 1.371 201 I HN 0.449 nan 8.210 nan 0.000 0.468 202 M N 6.215 125.779 119.600 -0.060 0.000 2.535 202 M HA 0.559 5.039 4.480 -0.000 0.000 0.314 202 M C -0.923 175.438 176.300 0.102 0.000 1.153 202 M CA -0.679 54.634 55.300 0.021 0.000 0.924 202 M CB 2.557 35.179 32.600 0.037 0.000 1.710 202 M HN 0.462 nan 8.290 nan 0.000 0.451 203 R N 3.383 124.002 120.500 0.198 0.000 2.510 203 R HA 0.550 4.890 4.340 -0.000 0.000 0.294 203 R C -0.969 175.445 176.300 0.190 0.000 1.056 203 R CA -0.601 55.636 56.100 0.230 0.000 0.918 203 R CB 1.935 32.303 30.300 0.113 0.000 1.187 203 R HN 0.722 nan 8.270 nan 0.000 0.437 204 I N -0.788 119.886 120.570 0.174 0.000 2.566 204 I HA 0.487 4.657 4.170 -0.000 0.000 0.303 204 I C 0.737 176.863 176.117 0.015 0.000 0.983 204 I CA -0.820 60.477 61.300 -0.005 0.000 1.235 204 I CB 1.884 39.742 38.000 -0.236 0.000 1.386 204 I HN 0.531 nan 8.210 nan 0.000 0.494 205 R N 1.997 122.494 120.500 -0.004 0.000 2.300 205 R HA 0.213 4.553 4.340 -0.000 0.000 0.199 205 R C -0.734 175.562 176.300 -0.007 0.000 0.920 205 R CA 0.535 56.638 56.100 0.004 0.000 1.046 205 R CB 0.171 30.473 30.300 0.004 0.000 0.984 205 R HN 0.835 nan 8.270 nan 0.000 0.493 206 E N -0.159 120.024 120.200 -0.028 0.000 2.448 206 E HA 0.260 4.610 4.350 -0.000 0.000 0.288 206 E C -2.714 173.853 176.600 -0.054 0.000 0.936 206 E CA -1.828 54.555 56.400 -0.029 0.000 0.809 206 E CB 1.641 31.324 29.700 -0.027 0.000 1.408 206 E HN -0.031 nan 8.360 nan 0.000 0.393 207 P HA 0.023 nan 4.420 nan 0.000 0.266 207 P C -0.448 176.861 177.300 0.015 0.000 1.215 207 P CA -0.415 62.682 63.100 -0.005 0.000 0.763 207 P CB 0.498 32.206 31.700 0.013 0.000 0.806 208 R N 3.117 123.631 120.500 0.023 0.000 2.561 208 R HA 0.088 4.428 4.340 -0.000 0.000 0.347 208 R C -0.523 175.820 176.300 0.071 0.000 0.916 208 R CA 1.075 57.198 56.100 0.039 0.000 1.063 208 R CB -0.658 29.659 30.300 0.029 0.000 0.916 208 R HN 0.473 nan 8.270 nan 0.000 0.410 209 T N 1.768 116.390 114.554 0.113 0.000 2.754 209 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 209 T C -1.180 173.652 174.700 0.219 0.000 1.205 209 T CA -0.508 61.699 62.100 0.179 0.000 1.009 209 T CB 2.214 71.246 68.868 0.273 0.000 1.368 209 T HN 0.413 nan 8.240 nan 0.000 0.509 210 T N 1.086 115.742 114.554 0.169 0.000 2.993 210 T HA 0.752 5.102 4.350 -0.000 0.000 0.312 210 T C -1.282 173.356 174.700 -0.103 0.000 1.115 210 T CA -0.550 61.588 62.100 0.063 0.000 1.027 210 T CB 1.606 70.484 68.868 0.015 0.000 1.116 210 T HN 0.883 nan 8.240 nan 0.000 0.464 211 A N 2.971 125.587 122.820 -0.341 0.000 2.401 211 A HA 0.853 5.173 4.320 -0.000 0.000 0.310 211 A C -1.382 176.029 177.584 -0.289 0.000 1.075 211 A CA -0.732 51.002 52.037 -0.505 0.000 0.746 211 A CB 0.989 19.213 19.000 -1.293 0.000 1.277 211 A HN 0.645 nan 8.150 nan 0.000 0.425 212 L N 3.146 124.258 121.223 -0.186 0.000 2.277 212 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 212 L C -0.703 176.025 176.870 -0.237 0.000 1.028 212 L CA -0.297 54.443 54.840 -0.167 0.000 0.835 212 L CB 0.666 42.729 42.059 0.007 0.000 1.215 212 L HN 0.504 nan 8.230 nan 0.000 0.425 213 I N 4.170 124.548 120.570 -0.319 0.000 2.321 213 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 213 I C -0.160 175.745 176.117 -0.353 0.000 0.998 213 I CA -0.547 60.617 61.300 -0.227 0.000 1.227 213 I CB 1.166 39.064 38.000 -0.170 0.000 1.368 213 I HN 0.219 nan 8.210 nan 0.000 0.466 214 F N 4.020 123.934 119.950 -0.060 0.000 2.425 214 F HA 0.258 4.785 4.527 -0.000 0.000 0.331 214 F C 1.784 177.544 175.800 -0.067 0.000 1.085 214 F CA -0.281 57.681 58.000 -0.063 0.000 1.028 214 F CB 1.318 40.279 39.000 -0.064 0.000 1.177 214 F HN 0.383 nan 8.300 nan 0.000 0.487 215 S N 0.359 116.121 115.700 0.103 0.000 2.493 215 S HA -0.166 4.304 4.470 -0.000 0.000 0.243 215 S C 2.153 176.790 174.600 0.060 0.000 0.991 215 S CA 1.371 59.596 58.200 0.043 0.000 0.957 215 S CB -0.389 62.830 63.200 0.031 0.000 0.756 215 S HN 0.747 nan 8.310 nan 0.000 0.521 216 S N -0.099 115.656 115.700 0.092 0.000 2.481 216 S HA 0.186 4.656 4.470 -0.000 0.000 0.231 216 S C 1.626 176.249 174.600 0.038 0.000 0.996 216 S CA 1.236 59.463 58.200 0.046 0.000 0.942 216 S CB -0.248 62.957 63.200 0.008 0.000 0.768 216 S HN 0.813 nan 8.310 nan 0.000 0.520 217 G N 0.616 109.448 108.800 0.054 0.000 2.238 217 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 217 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 217 G C -0.028 174.890 174.900 0.031 0.000 0.996 217 G CA -0.078 45.041 45.100 0.032 0.000 0.632 217 G HN 0.549 nan 8.290 nan 0.000 0.503 218 K N 0.914 121.340 120.400 0.042 0.000 2.144 218 K HA 0.677 4.997 4.320 -0.000 0.000 0.270 218 K C 0.517 177.207 176.600 0.149 0.000 1.005 218 K CA 0.191 56.489 56.287 0.019 0.000 0.932 218 K CB 1.312 33.766 32.500 -0.076 0.000 1.021 218 K HN 0.626 nan 8.250 nan 0.000 0.462 219 M N -1.282 118.372 119.600 0.089 0.000 2.618 219 M HA 0.515 4.995 4.480 -0.000 0.000 0.281 219 M C -1.402 174.945 176.300 0.078 0.000 1.267 219 M CA -1.124 54.266 55.300 0.149 0.000 0.845 219 M CB 1.929 34.542 32.600 0.021 0.000 1.732 219 M HN 0.137 nan 8.290 nan 0.000 0.461 220 V N 1.236 121.212 119.914 0.104 0.000 2.540 220 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 220 V C -1.093 174.988 176.094 -0.023 0.000 1.035 220 V CA -0.593 61.732 62.300 0.043 0.000 0.873 220 V CB 1.759 33.651 31.823 0.115 0.000 0.992 220 V HN 1.022 nan 8.190 nan 0.000 0.428 221 C N 5.346 124.642 119.300 -0.006 0.000 2.329 221 C HA 0.901 5.361 4.460 -0.000 0.000 0.329 221 C C 0.439 175.459 174.990 0.050 0.000 1.275 221 C CA 0.062 59.104 59.018 0.039 0.000 1.726 221 C CB 0.275 28.125 27.740 0.183 0.000 2.291 221 C HN 1.079 nan 8.230 nan 0.000 0.514 222 T N 1.586 116.171 114.554 0.053 0.000 2.896 222 T HA 0.746 5.096 4.350 -0.000 0.000 0.297 222 T C 0.566 175.306 174.700 0.068 0.000 1.108 222 T CA 0.316 62.444 62.100 0.046 0.000 1.004 222 T CB 1.388 70.263 68.868 0.011 0.000 1.159 222 T HN 2.050 nan 8.240 nan 0.000 0.499 223 G N 0.647 109.480 108.800 0.054 0.000 2.284 223 G HA2 0.103 4.063 3.960 -0.000 0.000 0.216 223 G HA3 0.103 4.063 3.960 -0.000 0.000 0.216 223 G C 0.553 175.489 174.900 0.060 0.000 1.009 223 G CA -0.048 45.085 45.100 0.054 0.000 0.625 223 G HN 1.739 nan 8.290 nan 0.000 0.501 224 A N 0.623 123.492 122.820 0.081 0.000 2.565 224 A HA 0.500 4.820 4.320 -0.000 0.000 0.237 224 A C 1.292 178.910 177.584 0.057 0.000 1.053 224 A CA 1.287 53.373 52.037 0.081 0.000 0.755 224 A CB 0.312 19.381 19.000 0.114 0.000 0.980 224 A HN 0.207 nan 8.150 nan 0.000 0.506 225 K N 0.306 120.735 120.400 0.047 0.000 2.404 225 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 225 K C 0.064 176.688 176.600 0.039 0.000 1.023 225 K CA 1.011 57.319 56.287 0.034 0.000 1.094 225 K CB -0.240 32.276 32.500 0.025 0.000 0.841 225 K HN 0.964 nan 8.250 nan 0.000 0.523 226 S N -1.051 114.682 115.700 0.055 0.000 2.578 226 S HA 0.181 4.651 4.470 -0.000 0.000 0.272 226 S C 0.703 175.356 174.600 0.088 0.000 1.145 226 S CA -0.830 57.407 58.200 0.062 0.000 0.835 226 S CB 1.263 64.496 63.200 0.054 0.000 1.104 226 S HN 0.043 nan 8.310 nan 0.000 0.458 227 E N 1.378 121.637 120.200 0.098 0.000 2.085 227 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 227 E C 1.269 177.946 176.600 0.129 0.000 0.994 227 E CA 1.277 57.764 56.400 0.145 0.000 0.801 227 E CB -0.447 29.337 29.700 0.140 0.000 0.743 227 E HN 0.716 nan 8.360 nan 0.000 0.453 228 E N 1.083 121.326 120.200 0.071 0.000 2.047 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 228 E C 2.141 178.755 176.600 0.023 0.000 0.987 228 E CA 0.832 57.246 56.400 0.023 0.000 0.799 228 E CB -0.150 29.557 29.700 0.012 0.000 0.752 228 E HN 0.322 nan 8.360 nan 0.000 0.449 229 Q N 0.264 120.091 119.800 0.045 0.000 2.124 229 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 229 Q C 2.218 178.272 176.000 0.089 0.000 0.977 229 Q CA 1.527 57.358 55.803 0.047 0.000 0.850 229 Q CB -0.109 28.656 28.738 0.046 0.000 0.901 229 Q HN 0.125 nan 8.270 nan 0.000 0.429 230 S N 0.096 115.882 115.700 0.144 0.000 2.356 230 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 230 S C 1.992 176.776 174.600 0.306 0.000 1.032 230 S CA 1.177 59.525 58.200 0.245 0.000 1.005 230 S CB -0.191 63.190 63.200 0.303 0.000 0.867 230 S HN 0.377 nan 8.310 nan 0.000 0.449 231 R N 0.045 120.633 120.500 0.147 0.000 2.115 231 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 231 R C 2.312 178.576 176.300 -0.059 0.000 1.111 231 R CA 0.925 56.854 56.100 -0.285 0.000 0.976 231 R CB -0.353 29.457 30.300 -0.815 0.000 0.870 231 R HN 0.394 nan 8.270 nan 0.000 0.445 232 L N 0.711 121.916 121.223 -0.031 0.000 1.970 232 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 232 L C 2.324 179.197 176.870 0.005 0.000 1.071 232 L CA 2.307 57.123 54.840 -0.040 0.000 0.751 232 L CB -1.381 40.658 42.059 -0.034 0.000 0.889 232 L HN 0.252 nan 8.230 nan 0.000 0.432 233 A N -0.369 122.477 122.820 0.043 0.000 1.883 233 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 233 A C 2.478 180.153 177.584 0.151 0.000 1.186 233 A CA 2.247 54.283 52.037 -0.002 0.000 0.624 233 A CB -0.938 18.119 19.000 0.095 0.000 0.822 233 A HN 0.569 nan 8.150 nan 0.000 0.444 234 A N -0.623 122.426 122.820 0.382 0.000 1.903 234 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 234 A C 2.313 180.271 177.584 0.624 0.000 1.191 234 A CA 1.936 54.308 52.037 0.558 0.000 0.638 234 A CB -0.574 18.820 19.000 0.656 0.000 0.823 234 A HN 0.511 nan 8.150 nan 0.000 0.451 235 R N -0.390 120.419 120.500 0.514 0.000 2.066 235 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 235 R C 2.204 178.595 176.300 0.153 0.000 1.131 235 R CA 1.691 57.965 56.100 0.289 0.000 0.955 235 R CB -0.309 29.847 30.300 -0.241 0.000 0.851 235 R HN 0.558 nan 8.270 nan 0.000 0.432 236 K N -0.583 119.827 120.400 0.015 0.000 2.074 236 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 236 K C 2.102 178.679 176.600 -0.039 0.000 1.048 236 K CA 1.756 57.992 56.287 -0.085 0.000 0.926 236 K CB -0.244 32.119 32.500 -0.228 0.000 0.713 236 K HN 0.196 nan 8.250 nan 0.000 0.444 237 Y N 0.533 120.899 120.300 0.110 0.000 2.114 237 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 237 Y C 2.497 178.452 175.900 0.092 0.000 1.143 237 Y CA 1.134 59.285 58.100 0.086 0.000 1.135 237 Y CB -0.883 37.629 38.460 0.087 0.000 0.980 237 Y HN 0.077 nan 8.280 nan 0.000 0.499 238 A N 0.250 123.271 122.820 0.334 0.000 1.948 238 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 238 A C 2.387 180.080 177.584 0.182 0.000 1.177 238 A CA 1.647 53.848 52.037 0.274 0.000 0.636 238 A CB -0.478 18.811 19.000 0.482 0.000 0.815 238 A HN 0.239 nan 8.150 nan 0.000 0.449 239 R N -0.468 120.118 120.500 0.143 0.000 2.096 239 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 239 R C 2.215 178.566 176.300 0.084 0.000 1.134 239 R CA 1.648 57.799 56.100 0.085 0.000 0.917 239 R CB -1.456 28.866 30.300 0.037 0.000 0.832 239 R HN 0.404 nan 8.270 nan 0.000 0.430 240 V N 1.098 121.057 119.914 0.076 0.000 2.311 240 V HA -0.290 3.830 4.120 -0.000 0.000 0.256 240 V C 2.648 178.785 176.094 0.071 0.000 1.077 240 V CA 2.099 64.441 62.300 0.071 0.000 1.067 240 V CB -0.806 31.064 31.823 0.079 0.000 0.659 240 V HN 0.086 nan 8.190 nan 0.000 0.451 241 V N -0.518 119.428 119.914 0.053 0.000 2.233 241 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 241 V C 2.560 178.730 176.094 0.126 0.000 1.050 241 V CA 2.383 64.667 62.300 -0.027 0.000 1.010 241 V CB -0.782 31.005 31.823 -0.061 0.000 0.637 241 V HN 0.589 nan 8.190 nan 0.000 0.444 242 Q N 0.331 120.218 119.800 0.145 0.000 2.014 242 Q HA -0.317 4.023 4.340 -0.000 0.000 0.207 242 Q C 2.298 178.403 176.000 0.174 0.000 0.993 242 Q CA 2.227 58.136 55.803 0.177 0.000 0.850 242 Q CB -0.456 28.356 28.738 0.123 0.000 0.916 242 Q HN 0.770 nan 8.270 nan 0.000 0.417 243 K N 0.399 120.874 120.400 0.126 0.000 2.442 243 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 243 K C 1.240 177.917 176.600 0.128 0.000 1.044 243 K CA 0.868 57.215 56.287 0.101 0.000 0.941 243 K CB 0.056 32.597 32.500 0.069 0.000 0.759 243 K HN 0.029 nan 8.250 nan 0.000 0.472 244 L N 1.013 122.366 121.223 0.217 0.000 2.653 244 L HA 0.309 4.649 4.340 -0.000 0.000 0.231 244 L C 0.429 177.473 176.870 0.291 0.000 1.153 244 L CA 0.952 55.958 54.840 0.277 0.000 0.933 244 L CB 0.198 42.455 42.059 0.329 0.000 1.175 244 L HN 0.515 nan 8.230 nan 0.000 0.473 245 G N -0.476 108.442 108.800 0.197 0.000 2.370 245 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 245 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 245 G C -0.345 174.425 174.900 -0.217 0.000 1.122 245 G CA -0.293 44.789 45.100 -0.030 0.000 0.963 245 G HN 0.100 nan 8.290 nan 0.000 0.500 246 F N -1.126 118.836 119.950 0.020 0.000 2.565 246 F HA 0.540 5.067 4.527 -0.000 0.000 0.313 246 F C -1.884 173.934 175.800 0.030 0.000 1.091 246 F CA -2.748 55.265 58.000 0.022 0.000 0.915 246 F CB 2.213 41.227 39.000 0.023 0.000 1.208 246 F HN -0.124 nan 8.300 nan 0.000 0.453 247 P HA 0.009 nan 4.420 nan 0.000 0.311 247 P C -0.250 177.132 177.300 0.137 0.000 1.543 247 P CA 0.178 63.351 63.100 0.122 0.000 0.766 247 P CB -0.550 31.204 31.700 0.090 0.000 1.711 248 A N 0.867 123.788 122.820 0.167 0.000 2.545 248 A HA 0.120 4.440 4.320 -0.000 0.000 0.253 248 A C 0.936 178.607 177.584 0.144 0.000 1.074 248 A CA 0.425 52.551 52.037 0.149 0.000 0.760 248 A CB 0.140 19.231 19.000 0.153 0.000 1.005 248 A HN 0.041 nan 8.150 nan 0.000 0.506 249 K N 0.746 121.233 120.400 0.146 0.000 2.512 249 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 249 K C -0.984 175.783 176.600 0.278 0.000 1.033 249 K CA -0.385 56.004 56.287 0.170 0.000 1.096 249 K CB 0.484 33.061 32.500 0.128 0.000 1.498 249 K HN 0.625 nan 8.250 nan 0.000 0.629 250 F N 1.132 121.122 119.950 0.066 0.000 2.632 250 F HA 0.239 4.766 4.527 -0.000 0.000 0.378 250 F C -1.335 174.521 175.800 0.094 0.000 1.478 250 F CA -0.468 57.584 58.000 0.086 0.000 1.089 250 F CB 0.160 39.201 39.000 0.068 0.000 1.917 250 F HN 0.124 nan 8.300 nan 0.000 0.538 251 L N 0.832 122.128 121.223 0.121 0.000 2.418 251 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 251 L C 0.576 177.477 176.870 0.050 0.000 1.143 251 L CA -0.026 54.873 54.840 0.098 0.000 0.809 251 L CB 0.401 42.499 42.059 0.065 0.000 1.124 251 L HN 0.232 nan 8.230 nan 0.000 0.456 252 D N 0.740 121.188 120.400 0.080 0.000 2.720 252 D HA -0.306 4.334 4.640 -0.000 0.000 0.229 252 D C -0.412 175.916 176.300 0.047 0.000 1.198 252 D CA 0.644 54.680 54.000 0.059 0.000 0.639 252 D CB -1.002 39.803 40.800 0.007 0.000 1.003 252 D HN 0.334 nan 8.370 nan 0.000 0.411 253 F N 1.163 121.097 119.950 -0.026 0.000 2.578 253 F HA 0.234 4.761 4.527 -0.000 0.000 0.376 253 F C 0.568 176.369 175.800 0.001 0.000 1.085 253 F CA 0.260 58.225 58.000 -0.058 0.000 1.260 253 F CB 0.518 39.554 39.000 0.060 0.000 1.095 253 F HN -0.087 nan 8.300 nan 0.000 0.573 254 K N 7.120 127.066 120.400 -0.757 0.000 2.525 254 K HA 0.373 4.693 4.320 -0.000 0.000 0.254 254 K C -1.623 174.635 176.600 -0.570 0.000 0.934 254 K CA -0.885 55.131 56.287 -0.451 0.000 0.802 254 K CB 1.224 33.599 32.500 -0.209 0.000 1.295 254 K HN 0.519 nan 8.250 nan 0.000 0.433 255 I N 4.743 125.147 120.570 -0.277 0.000 2.452 255 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 255 I C 0.949 176.994 176.117 -0.120 0.000 1.079 255 I CA 0.297 61.503 61.300 -0.156 0.000 1.387 255 I CB 1.359 39.362 38.000 0.005 0.000 1.404 255 I HN 0.740 nan 8.210 nan 0.000 0.522 256 Q N 4.621 124.349 119.800 -0.119 0.000 2.349 256 Q HA 0.197 4.537 4.340 -0.000 0.000 0.209 256 Q C 0.436 176.407 176.000 -0.048 0.000 0.920 256 Q CA 0.561 56.314 55.803 -0.084 0.000 0.901 256 Q CB 0.610 29.293 28.738 -0.091 0.000 1.021 256 Q HN 0.732 nan 8.270 nan 0.000 0.519 257 N N -0.464 118.212 118.700 -0.039 0.000 2.555 257 N HA 0.313 5.053 4.740 -0.000 0.000 0.265 257 N C -1.527 173.973 175.510 -0.016 0.000 1.135 257 N CA -0.055 52.982 53.050 -0.023 0.000 0.925 257 N CB 1.326 39.801 38.487 -0.019 0.000 1.662 257 N HN -0.124 nan 8.380 nan 0.000 0.489 258 M N 1.718 121.308 119.600 -0.017 0.000 2.457 258 M HA 0.538 5.018 4.480 -0.000 0.000 0.300 258 M C -1.191 175.094 176.300 -0.025 0.000 1.141 258 M CA -1.039 54.250 55.300 -0.019 0.000 0.901 258 M CB 2.156 34.737 32.600 -0.031 0.000 1.687 258 M HN 0.015 nan 8.290 nan 0.000 0.449 259 V N 1.163 121.065 119.914 -0.021 0.000 2.555 259 V HA 0.920 5.040 4.120 -0.000 0.000 0.302 259 V C 0.178 176.251 176.094 -0.034 0.000 1.038 259 V CA -0.405 61.885 62.300 -0.016 0.000 0.887 259 V CB 1.917 33.741 31.823 0.001 0.000 0.991 259 V HN 1.061 nan 8.190 nan 0.000 0.434 260 G N 1.678 110.453 108.800 -0.041 0.000 2.569 260 G HA2 0.730 4.690 3.960 -0.000 0.000 0.300 260 G HA3 0.730 4.690 3.960 -0.000 0.000 0.300 260 G C -1.134 173.738 174.900 -0.047 0.000 1.269 260 G CA -0.544 44.516 45.100 -0.067 0.000 0.959 260 G HN 0.801 nan 8.290 nan 0.000 0.478 261 S N -1.688 113.969 115.700 -0.072 0.000 2.570 261 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 261 S C -0.564 173.955 174.600 -0.135 0.000 1.149 261 S CA -0.003 58.157 58.200 -0.067 0.000 0.837 261 S CB 0.884 64.065 63.200 -0.033 0.000 1.124 261 S HN 1.991 nan 8.310 nan 0.000 0.465 262 C N 1.198 120.408 119.300 -0.150 0.000 3.216 262 C HA 0.806 5.266 4.460 -0.000 0.000 0.346 262 C C -2.011 172.894 174.990 -0.142 0.000 1.384 262 C CA -0.816 58.076 59.018 -0.210 0.000 1.208 262 C CB 0.759 28.234 27.740 -0.441 0.000 1.483 262 C HN 0.841 nan 8.230 nan 0.000 0.453 263 D N 0.413 120.735 120.400 -0.130 0.000 2.492 263 D HA 0.463 5.103 4.640 -0.000 0.000 0.248 263 D C 0.925 177.183 176.300 -0.070 0.000 1.101 263 D CA -0.205 53.745 54.000 -0.082 0.000 0.840 263 D CB 2.169 42.927 40.800 -0.069 0.000 1.209 263 D HN 1.240 nan 8.370 nan 0.000 0.524 264 V N 1.451 121.314 119.914 -0.085 0.000 3.380 264 V HA 0.106 4.226 4.120 -0.000 0.000 0.268 264 V C 0.911 176.859 176.094 -0.243 0.000 1.168 264 V CA 0.296 62.544 62.300 -0.087 0.000 1.156 264 V CB -0.700 30.963 31.823 -0.267 0.000 0.785 264 V HN 0.621 nan 8.190 nan 0.000 0.487 265 K N -0.131 120.148 120.400 -0.202 0.000 3.391 265 K HA -0.186 4.134 4.320 -0.000 0.000 0.307 265 K C -0.306 176.309 176.600 0.025 0.000 1.304 265 K CA 1.464 57.718 56.287 -0.055 0.000 0.904 265 K CB -2.296 30.252 32.500 0.080 0.000 1.293 265 K HN 0.951 nan 8.250 nan 0.000 0.470 266 F N -1.864 118.136 119.950 0.083 0.000 2.641 266 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 266 F C -2.809 173.021 175.800 0.049 0.000 1.105 266 F CA -2.794 55.239 58.000 0.056 0.000 0.964 266 F CB 1.089 40.117 39.000 0.046 0.000 1.294 266 F HN -0.278 nan 8.300 nan 0.000 0.442 267 P HA 0.285 nan 4.420 nan 0.000 0.268 267 P C -0.629 176.829 177.300 0.263 0.000 1.205 267 P CA 0.225 63.430 63.100 0.174 0.000 0.771 267 P CB 1.479 33.255 31.700 0.127 0.000 0.858 268 I N 3.261 123.918 120.570 0.144 0.000 2.441 268 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 268 I C 1.022 177.164 176.117 0.041 0.000 0.994 268 I CA -1.014 60.368 61.300 0.136 0.000 1.144 268 I CB 1.725 39.757 38.000 0.053 0.000 1.314 268 I HN 0.107 nan 8.210 nan 0.000 0.445 269 R N 6.147 126.681 120.500 0.057 0.000 2.870 269 R HA 0.292 4.632 4.340 -0.000 0.000 0.254 269 R C 0.783 176.976 176.300 -0.179 0.000 1.392 269 R CA -0.304 55.791 56.100 -0.008 0.000 1.322 269 R CB 0.243 30.597 30.300 0.091 0.000 1.205 269 R HN 0.677 nan 8.270 nan 0.000 0.597 270 L N 1.170 122.225 121.223 -0.280 0.000 2.079 270 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 270 L C 1.552 178.177 176.870 -0.409 0.000 1.081 270 L CA 1.374 55.917 54.840 -0.495 0.000 0.752 270 L CB -0.222 41.299 42.059 -0.897 0.000 0.896 270 L HN 0.433 nan 8.230 nan 0.000 0.433 271 E N 0.507 120.578 120.200 -0.216 0.000 2.086 271 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 271 E C 2.195 178.735 176.600 -0.100 0.000 1.012 271 E CA 1.508 57.879 56.400 -0.049 0.000 0.812 271 E CB -0.889 28.824 29.700 0.021 0.000 0.743 271 E HN 0.491 nan 8.360 nan 0.000 0.453 272 G N 0.636 109.335 108.800 -0.169 0.000 2.394 272 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 272 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 272 G C 1.548 176.018 174.900 -0.716 0.000 1.176 272 G CA 0.524 45.511 45.100 -0.188 0.000 0.786 272 G HN 0.233 nan 8.290 nan 0.000 0.533 273 L N 0.388 120.830 121.223 -1.301 0.000 2.042 273 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 273 L C 2.800 179.455 176.870 -0.358 0.000 1.076 273 L CA 1.182 55.269 54.840 -1.256 0.000 0.749 273 L CB -0.196 41.332 42.059 -0.884 0.000 0.893 273 L HN 0.168 nan 8.230 nan 0.000 0.432 274 V N -0.377 119.410 119.914 -0.211 0.000 2.515 274 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 274 V C 2.376 178.503 176.094 0.055 0.000 1.058 274 V CA 1.239 63.539 62.300 -0.001 0.000 1.064 274 V CB 0.066 31.925 31.823 0.059 0.000 0.675 274 V HN 0.330 nan 8.190 nan 0.000 0.461 275 L N 0.588 121.826 121.223 0.025 0.000 2.017 275 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 275 L C 2.832 179.776 176.870 0.123 0.000 1.073 275 L CA 2.845 57.728 54.840 0.072 0.000 0.745 275 L CB -1.148 40.956 42.059 0.075 0.000 0.894 275 L HN 0.623 nan 8.230 nan 0.000 0.432 276 T N -4.788 109.888 114.554 0.203 0.000 3.067 276 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 276 T C 1.163 176.008 174.700 0.242 0.000 1.110 276 T CA 0.776 63.037 62.100 0.267 0.000 1.113 276 T CB -0.281 68.869 68.868 0.470 0.000 0.917 276 T HN 0.361 nan 8.240 nan 0.000 0.499 277 H N 0.033 119.219 119.070 0.194 0.000 2.512 277 H HA 0.462 5.017 4.556 -0.000 0.000 0.276 277 H C 1.705 177.173 175.328 0.234 0.000 1.126 277 H CA -0.422 55.825 56.048 0.332 0.000 1.060 277 H CB 0.266 30.279 29.762 0.419 0.000 1.646 277 H HN 0.081 nan 8.280 nan 0.000 0.571 278 Q N 0.880 120.775 119.800 0.158 0.000 2.197 278 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 278 Q C 1.970 177.919 176.000 -0.086 0.000 0.993 278 Q CA 1.592 57.420 55.803 0.042 0.000 0.883 278 Q CB -0.076 28.666 28.738 0.006 0.000 0.916 278 Q HN 0.645 nan 8.270 nan 0.000 0.418 279 Q N -1.335 118.317 119.800 -0.246 0.000 2.217 279 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 279 Q C 0.693 176.161 176.000 -0.886 0.000 0.988 279 Q CA 1.743 57.136 55.803 -0.683 0.000 0.878 279 Q CB 0.004 28.056 28.738 -1.144 0.000 0.909 279 Q HN 0.508 nan 8.270 nan 0.000 0.424 280 F N -1.904 117.933 119.950 -0.190 0.000 2.798 280 F HA 0.371 4.898 4.527 -0.000 0.000 0.328 280 F C 0.337 175.883 175.800 -0.423 0.000 1.098 280 F CA -0.838 56.930 58.000 -0.386 0.000 1.172 280 F CB 0.745 39.312 39.000 -0.722 0.000 1.072 280 F HN -0.229 nan 8.300 nan 0.000 0.555 281 S N 0.138 115.823 115.700 -0.024 0.000 2.651 281 S HA 0.632 5.102 4.470 -0.000 0.000 0.291 281 S C -0.234 174.392 174.600 0.043 0.000 1.141 281 S CA -0.676 57.546 58.200 0.037 0.000 1.027 281 S CB 1.859 65.141 63.200 0.136 0.000 1.043 281 S HN 0.087 nan 8.310 nan 0.000 0.530 282 S N 1.468 117.221 115.700 0.088 0.000 2.652 282 S HA 0.495 4.965 4.470 -0.000 0.000 0.273 282 S C -2.136 172.573 174.600 0.181 0.000 1.172 282 S CA -0.519 57.737 58.200 0.094 0.000 1.009 282 S CB 0.607 63.845 63.200 0.063 0.000 1.094 282 S HN 0.692 nan 8.310 nan 0.000 0.471 283 Y N 3.558 123.863 120.300 0.008 0.000 2.422 283 Y HA 0.638 5.188 4.550 -0.000 0.000 0.344 283 Y C -1.098 174.805 175.900 0.005 0.000 1.097 283 Y CA -0.563 57.536 58.100 -0.001 0.000 1.307 283 Y CB 1.159 39.600 38.460 -0.031 0.000 1.102 283 Y HN 0.618 nan 8.280 nan 0.000 0.520 284 E N 7.654 127.678 120.200 -0.293 0.000 2.255 284 E HA 0.475 4.825 4.350 -0.000 0.000 0.245 284 E C -2.306 174.103 176.600 -0.318 0.000 0.909 284 E CA -2.827 53.395 56.400 -0.296 0.000 0.747 284 E CB 1.637 31.276 29.700 -0.102 0.000 1.215 284 E HN 0.367 nan 8.360 nan 0.000 0.424 285 P HA -0.164 nan 4.420 nan 0.000 0.220 285 P C 0.191 177.431 177.300 -0.099 0.000 1.144 285 P CA 1.156 64.090 63.100 -0.277 0.000 0.800 285 P CB 0.367 31.905 31.700 -0.271 0.000 0.772 286 E N -1.610 118.541 120.200 -0.083 0.000 2.371 286 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 286 E C 1.241 177.849 176.600 0.013 0.000 1.012 286 E CA 0.580 56.964 56.400 -0.027 0.000 0.860 286 E CB -0.240 29.443 29.700 -0.030 0.000 0.811 286 E HN 0.229 nan 8.360 nan 0.000 0.502 287 L N -0.882 120.356 121.223 0.025 0.000 2.357 287 L HA 0.276 4.616 4.340 -0.000 0.000 0.211 287 L C 0.199 177.201 176.870 0.220 0.000 1.075 287 L CA 0.818 55.706 54.840 0.080 0.000 0.830 287 L CB 0.372 42.462 42.059 0.052 0.000 0.996 287 L HN -0.004 nan 8.230 nan 0.000 0.467 288 F N 0.152 120.101 119.950 -0.000 0.000 2.652 288 F HA 0.248 4.775 4.527 -0.000 0.000 0.320 288 F C -1.887 173.969 175.800 0.093 0.000 1.115 288 F CA -1.134 56.900 58.000 0.057 0.000 1.053 288 F CB 1.713 40.752 39.000 0.066 0.000 1.297 288 F HN -0.216 nan 8.300 nan 0.000 0.471 289 P HA 0.042 nan 4.420 nan 0.000 0.228 289 P C 0.397 177.616 177.300 -0.136 0.000 1.151 289 P CA 0.818 63.838 63.100 -0.134 0.000 0.770 289 P CB 0.288 31.946 31.700 -0.069 0.000 0.786 290 G N 0.221 108.651 108.800 -0.617 0.000 2.417 290 G HA2 0.494 4.454 3.960 -0.000 0.000 0.334 290 G HA3 0.494 4.454 3.960 -0.000 0.000 0.334 290 G C -1.270 173.492 174.900 -0.231 0.000 1.150 290 G CA -0.754 43.894 45.100 -0.752 0.000 0.923 290 G HN 0.221 nan 8.290 nan 0.000 0.485 291 L N 1.516 122.576 121.223 -0.272 0.000 2.367 291 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 291 L C -0.331 176.533 176.870 -0.010 0.000 1.129 291 L CA -0.584 54.228 54.840 -0.046 0.000 0.839 291 L CB 0.409 42.329 42.059 -0.233 0.000 1.133 291 L HN 0.332 nan 8.230 nan 0.000 0.453 292 I N 5.697 126.337 120.570 0.117 0.000 2.312 292 I HA 0.167 4.336 4.170 -0.000 0.000 0.290 292 I C -1.035 175.172 176.117 0.150 0.000 1.008 292 I CA -0.344 61.035 61.300 0.133 0.000 1.226 292 I CB 0.795 38.879 38.000 0.139 0.000 1.371 292 I HN 0.524 nan 8.210 nan 0.000 0.468 293 Y N 6.511 126.836 120.300 0.042 0.000 2.342 293 Y HA 0.455 5.005 4.550 -0.000 0.000 0.338 293 Y C -0.067 175.886 175.900 0.089 0.000 0.965 293 Y CA -0.707 57.434 58.100 0.067 0.000 1.159 293 Y CB 0.950 39.419 38.460 0.015 0.000 1.157 293 Y HN 0.436 nan 8.280 nan 0.000 0.486 294 R N 6.545 127.009 120.500 -0.059 0.000 2.522 294 R HA 0.291 4.631 4.340 -0.000 0.000 0.290 294 R C -0.453 175.893 176.300 0.077 0.000 1.216 294 R CA -0.333 55.794 56.100 0.046 0.000 1.250 294 R CB 0.586 30.897 30.300 0.018 0.000 1.143 294 R HN 0.701 nan 8.270 nan 0.000 0.553 295 M N 3.338 123.074 119.600 0.227 0.000 2.217 295 M HA 0.154 4.634 4.480 -0.000 0.000 0.354 295 M C 0.739 177.140 176.300 0.168 0.000 1.225 295 M CA 0.271 55.721 55.300 0.248 0.000 1.137 295 M CB 0.780 33.550 32.600 0.283 0.000 1.576 295 M HN 0.596 nan 8.290 nan 0.000 0.461 296 I N 2.049 122.722 120.570 0.171 0.000 2.703 296 I HA 0.027 4.197 4.170 -0.000 0.000 0.259 296 I C 0.311 176.487 176.117 0.098 0.000 1.151 296 I CA 0.743 62.123 61.300 0.134 0.000 1.470 296 I CB -0.202 37.891 38.000 0.155 0.000 1.112 296 I HN 0.572 nan 8.210 nan 0.000 0.437 297 K N 2.301 122.757 120.400 0.093 0.000 2.668 297 K HA 0.379 4.699 4.320 -0.000 0.000 0.246 297 K C -2.605 174.036 176.600 0.068 0.000 0.976 297 K CA -1.598 54.732 56.287 0.072 0.000 0.902 297 K CB 2.282 34.820 32.500 0.063 0.000 1.172 297 K HN -0.156 nan 8.250 nan 0.000 0.452 298 P HA 0.212 nan 4.420 nan 0.000 0.274 298 P C -0.635 176.708 177.300 0.072 0.000 1.231 298 P CA -0.791 62.347 63.100 0.063 0.000 0.790 298 P CB 0.658 32.393 31.700 0.058 0.000 0.951 299 R N 1.746 122.283 120.500 0.061 0.000 2.853 299 R HA 0.295 4.635 4.340 -0.000 0.000 0.238 299 R C -0.674 175.663 176.300 0.061 0.000 1.538 299 R CA 0.246 56.384 56.100 0.063 0.000 1.166 299 R CB -1.793 28.535 30.300 0.047 0.000 1.201 299 R HN 0.336 nan 8.270 nan 0.000 0.606 300 I N 2.283 122.901 120.570 0.081 0.000 2.647 300 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 300 I C -0.813 175.371 176.117 0.111 0.000 1.078 300 I CA -1.014 60.334 61.300 0.079 0.000 1.048 300 I CB 2.400 40.444 38.000 0.074 0.000 1.239 300 I HN 0.038 nan 8.210 nan 0.000 0.421 301 V N 6.519 126.492 119.914 0.099 0.000 2.483 301 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 301 V C -0.475 175.696 176.094 0.129 0.000 1.035 301 V CA -0.595 61.777 62.300 0.121 0.000 0.896 301 V CB 1.563 33.438 31.823 0.087 0.000 0.986 301 V HN 0.431 nan 8.190 nan 0.000 0.447 302 L N 5.320 126.642 121.223 0.165 0.000 2.341 302 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 302 L C -0.699 176.244 176.870 0.122 0.000 1.009 302 L CA -0.445 54.477 54.840 0.137 0.000 0.819 302 L CB 1.716 43.840 42.059 0.109 0.000 1.323 302 L HN 0.369 nan 8.230 nan 0.000 0.425 303 L N 3.164 124.444 121.223 0.095 0.000 2.349 303 L HA 0.631 4.971 4.340 -0.000 0.000 0.278 303 L C -0.958 175.795 176.870 -0.195 0.000 0.996 303 L CA -0.297 54.531 54.840 -0.021 0.000 0.825 303 L CB 1.592 43.768 42.059 0.195 0.000 1.243 303 L HN 0.461 nan 8.230 nan 0.000 0.412 304 I N 2.712 123.030 120.570 -0.421 0.000 2.433 304 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 304 I C -0.756 174.962 176.117 -0.664 0.000 1.001 304 I CA -0.302 60.786 61.300 -0.352 0.000 1.119 304 I CB 1.614 39.498 38.000 -0.193 0.000 1.289 304 I HN 0.291 nan 8.210 nan 0.000 0.438 305 F N 3.929 123.830 119.950 -0.083 0.000 2.507 305 F HA 0.288 4.815 4.527 -0.000 0.000 0.327 305 F C 1.243 176.981 175.800 -0.103 0.000 1.068 305 F CA -0.827 57.108 58.000 -0.108 0.000 0.965 305 F CB 1.551 40.494 39.000 -0.095 0.000 1.192 305 F HN 0.313 nan 8.300 nan 0.000 0.476 306 V N -0.737 119.208 119.914 0.052 0.000 2.688 306 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 306 V C 1.847 177.969 176.094 0.046 0.000 1.084 306 V CA 2.151 64.459 62.300 0.014 0.000 1.103 306 V CB -1.126 30.705 31.823 0.014 0.000 0.688 306 V HN 0.865 nan 8.190 nan 0.000 0.480 307 S N 0.379 116.122 115.700 0.073 0.000 2.447 307 S HA 0.243 4.713 4.470 -0.000 0.000 0.233 307 S C 1.897 176.498 174.600 0.003 0.000 1.006 307 S CA 1.365 59.586 58.200 0.036 0.000 0.957 307 S CB -0.104 63.106 63.200 0.017 0.000 0.773 307 S HN 1.934 nan 8.310 nan 0.000 0.507 308 G N 0.421 109.219 108.800 -0.002 0.000 2.201 308 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 308 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 308 G C -0.031 174.838 174.900 -0.052 0.000 0.994 308 G CA -0.134 44.899 45.100 -0.112 0.000 0.644 308 G HN 0.477 nan 8.290 nan 0.000 0.508 309 K N 0.410 120.833 120.400 0.040 0.000 2.237 309 K HA 0.657 4.977 4.320 -0.000 0.000 0.270 309 K C -0.284 176.432 176.600 0.194 0.000 1.015 309 K CA -0.284 56.043 56.287 0.066 0.000 0.949 309 K CB 2.332 34.839 32.500 0.011 0.000 0.976 309 K HN 0.179 nan 8.250 nan 0.000 0.472 310 V N 2.190 122.193 119.914 0.148 0.000 2.808 310 V HA 0.286 4.406 4.120 -0.000 0.000 0.308 310 V C -0.727 175.457 176.094 0.149 0.000 1.099 310 V CA -0.911 61.498 62.300 0.182 0.000 0.920 310 V CB 2.465 34.397 31.823 0.182 0.000 1.014 310 V HN 0.451 nan 8.190 nan 0.000 0.425 311 V N 5.714 125.747 119.914 0.200 0.000 2.715 311 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 311 V C -0.928 175.237 176.094 0.119 0.000 1.054 311 V CA -0.704 61.685 62.300 0.148 0.000 0.928 311 V CB 1.893 33.842 31.823 0.210 0.000 1.007 311 V HN 0.640 nan 8.190 nan 0.000 0.437 312 L N 3.596 124.863 121.223 0.073 0.000 2.408 312 L HA 0.880 5.220 4.340 -0.000 0.000 0.268 312 L C 0.033 176.927 176.870 0.039 0.000 0.986 312 L CA 0.010 54.889 54.840 0.065 0.000 0.820 312 L CB 2.375 44.465 42.059 0.051 0.000 1.303 312 L HN 0.929 nan 8.230 nan 0.000 0.411 313 T N -2.190 112.392 114.554 0.046 0.000 2.787 313 T HA 0.737 5.086 4.350 -0.000 0.000 0.297 313 T C 0.437 175.153 174.700 0.027 0.000 1.221 313 T CA -0.267 61.849 62.100 0.027 0.000 1.006 313 T CB 1.757 70.644 68.868 0.031 0.000 1.328 313 T HN 1.093 nan 8.240 nan 0.000 0.509 314 G N -0.312 108.496 108.800 0.013 0.000 2.176 314 G HA2 0.198 4.158 3.960 -0.000 0.000 0.232 314 G HA3 0.198 4.158 3.960 -0.000 0.000 0.232 314 G C 0.281 175.185 174.900 0.006 0.000 0.986 314 G CA -0.042 45.066 45.100 0.013 0.000 0.643 314 G HN 1.541 nan 8.290 nan 0.000 0.522 315 A N -0.260 122.558 122.820 -0.003 0.000 2.363 315 A HA 0.766 5.086 4.320 -0.000 0.000 0.270 315 A C 1.082 178.659 177.584 -0.012 0.000 1.121 315 A CA 1.041 53.071 52.037 -0.011 0.000 0.800 315 A CB 0.916 19.895 19.000 -0.036 0.000 1.052 315 A HN 0.333 nan 8.150 nan 0.000 0.493 316 K N 1.029 121.426 120.400 -0.005 0.000 2.308 316 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 316 K C 0.205 176.808 176.600 0.005 0.000 1.049 316 K CA 1.293 57.578 56.287 -0.004 0.000 0.991 316 K CB 0.243 32.743 32.500 0.001 0.000 0.836 316 K HN 0.955 nan 8.250 nan 0.000 0.500 317 V N -1.588 118.329 119.914 0.005 0.000 2.841 317 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 317 V C 0.638 176.724 176.094 -0.013 0.000 1.090 317 V CA -0.910 61.399 62.300 0.016 0.000 0.930 317 V CB 1.973 33.819 31.823 0.038 0.000 1.014 317 V HN 0.101 nan 8.190 nan 0.000 0.425 318 R N 2.911 123.404 120.500 -0.012 0.000 2.153 318 R HA -0.220 4.119 4.340 -0.000 0.000 0.252 318 R C 2.189 178.405 176.300 -0.140 0.000 1.158 318 R CA 2.593 58.633 56.100 -0.100 0.000 0.975 318 R CB -0.565 29.777 30.300 0.069 0.000 0.871 318 R HN 1.071 nan 8.270 nan 0.000 0.450 319 A N 0.904 123.778 122.820 0.091 0.000 1.883 319 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 319 A C 1.861 179.504 177.584 0.099 0.000 1.186 319 A CA 1.860 54.015 52.037 0.195 0.000 0.624 319 A CB -0.515 18.574 19.000 0.149 0.000 0.822 319 A HN 0.489 nan 8.150 nan 0.000 0.444 320 E N -0.336 119.881 120.200 0.028 0.000 2.130 320 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 320 E C 1.872 178.469 176.600 -0.005 0.000 0.998 320 E CA 1.340 57.754 56.400 0.023 0.000 0.806 320 E CB -0.402 29.305 29.700 0.013 0.000 0.738 320 E HN 0.737 nan 8.360 nan 0.000 0.459 321 I N 0.307 120.805 120.570 -0.120 0.000 2.142 321 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 321 I C 2.122 178.198 176.117 -0.069 0.000 1.078 321 I CA 1.254 62.452 61.300 -0.171 0.000 1.343 321 I CB -0.350 37.414 38.000 -0.393 0.000 1.046 321 I HN 0.074 nan 8.210 nan 0.000 0.405 322 Y N 0.735 121.082 120.300 0.078 0.000 2.181 322 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 322 Y C 2.578 178.551 175.900 0.122 0.000 1.146 322 Y CA 1.387 59.548 58.100 0.103 0.000 1.164 322 Y CB -0.915 37.583 38.460 0.064 0.000 0.982 322 Y HN 0.218 nan 8.280 nan 0.000 0.515 323 E N 0.088 120.427 120.200 0.231 0.000 2.023 323 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 323 E C 2.446 179.116 176.600 0.116 0.000 1.003 323 E CA 1.297 57.786 56.400 0.148 0.000 0.809 323 E CB -0.279 29.486 29.700 0.109 0.000 0.755 323 E HN 0.389 nan 8.360 nan 0.000 0.449 324 A N 0.449 123.334 122.820 0.108 0.000 1.917 324 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 324 A C 2.041 179.678 177.584 0.087 0.000 1.182 324 A CA 1.586 53.674 52.037 0.085 0.000 0.633 324 A CB -0.939 18.115 19.000 0.089 0.000 0.819 324 A HN 0.510 nan 8.150 nan 0.000 0.448 325 F N 0.855 120.824 119.950 0.032 0.000 2.171 325 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 325 F C 2.214 178.050 175.800 0.060 0.000 1.090 325 F CA 1.882 59.903 58.000 0.035 0.000 1.293 325 F CB -0.090 38.935 39.000 0.042 0.000 1.013 325 F HN 0.214 nan 8.300 nan 0.000 0.486 326 E N 0.423 120.609 120.200 -0.023 0.000 2.077 326 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 326 E C 2.051 178.589 176.600 -0.103 0.000 0.989 326 E CA 1.081 57.437 56.400 -0.074 0.000 0.800 326 E CB -0.827 28.898 29.700 0.042 0.000 0.746 326 E HN 0.473 nan 8.360 nan 0.000 0.452 327 N N 0.738 119.396 118.700 -0.070 0.000 2.104 327 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 327 N C 1.994 177.412 175.510 -0.154 0.000 1.024 327 N CA 0.843 53.847 53.050 -0.076 0.000 0.853 327 N CB -0.238 38.224 38.487 -0.042 0.000 1.008 327 N HN 0.135 nan 8.380 nan 0.000 0.424 328 I N 0.305 120.732 120.570 -0.239 0.000 2.406 328 I HA -0.171 3.998 4.170 -0.000 0.000 0.249 328 I C 2.084 178.022 176.117 -0.299 0.000 1.122 328 I CA 0.644 61.746 61.300 -0.331 0.000 1.431 328 I CB -0.363 37.428 38.000 -0.349 0.000 1.087 328 I HN 0.107 nan 8.210 nan 0.000 0.424 329 Y N 2.018 121.987 120.300 -0.550 0.000 2.069 329 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 329 Y C -0.543 175.251 175.900 -0.178 0.000 1.175 329 Y CA 2.218 60.049 58.100 -0.448 0.000 1.134 329 Y CB -1.589 36.528 38.460 -0.572 0.000 0.965 329 Y HN 0.197 nan 8.280 nan 0.000 0.498 330 P HA -0.240 nan 4.420 nan 0.000 0.214 330 P C 1.509 178.675 177.300 -0.223 0.000 1.163 330 P CA 2.346 65.314 63.100 -0.221 0.000 0.889 330 P CB -0.116 31.520 31.700 -0.106 0.000 0.790 331 I N -1.526 118.945 120.570 -0.165 0.000 2.163 331 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 331 I C 2.458 178.556 176.117 -0.032 0.000 1.085 331 I CA 1.501 62.737 61.300 -0.106 0.000 1.347 331 I CB -1.001 36.891 38.000 -0.180 0.000 1.044 331 I HN -0.118 nan 8.210 nan 0.000 0.408 332 L N 0.141 121.317 121.223 -0.078 0.000 2.012 332 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 332 L C 2.625 179.549 176.870 0.090 0.000 1.073 332 L CA 1.623 56.501 54.840 0.063 0.000 0.748 332 L CB -0.649 41.434 42.059 0.040 0.000 0.891 332 L HN 0.254 nan 8.230 nan 0.000 0.431 333 K N 0.154 120.461 120.400 -0.156 0.000 2.103 333 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 333 K C 1.897 178.283 176.600 -0.357 0.000 1.048 333 K CA 1.402 57.463 56.287 -0.378 0.000 0.930 333 K CB -0.330 31.847 32.500 -0.539 0.000 0.716 333 K HN 0.384 nan 8.250 nan 0.000 0.444 334 G N -0.742 107.854 108.800 -0.340 0.000 2.535 334 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 334 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 334 G C 0.764 175.255 174.900 -0.681 0.000 1.122 334 G CA 0.386 45.183 45.100 -0.506 0.000 0.769 334 G HN 0.281 nan 8.290 nan 0.000 0.549 335 F N -0.509 119.377 119.950 -0.107 0.000 2.698 335 F HA 0.388 4.915 4.527 -0.000 0.000 0.304 335 F C 1.185 176.966 175.800 -0.033 0.000 1.108 335 F CA -1.017 56.948 58.000 -0.060 0.000 1.263 335 F CB 0.521 39.493 39.000 -0.047 0.000 1.013 335 F HN -0.129 nan 8.300 nan 0.000 0.532 336 R N 1.823 122.322 120.500 -0.002 0.000 2.698 336 R HA 0.068 4.408 4.340 -0.000 0.000 0.266 336 R C 0.521 176.835 176.300 0.023 0.000 1.026 336 R CA 0.088 56.169 56.100 -0.032 0.000 1.102 336 R CB 0.568 30.564 30.300 -0.507 0.000 0.978 336 R HN -0.050 nan 8.270 nan 0.000 0.436 337 K N 0.000 120.452 120.400 0.087 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.325 56.287 0.063 0.000 0.838 337 K CB 0.000 32.549 32.500 0.081 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543