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 3i5c_1_B DATA FIRST_RESID 142 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NEVARLKKLV NSDGLTGLSN RRHFDEYLEM DATA SEQUENCE EWRRSLREQS QLSLLMIDVD YFKSYNDTFG HVAGDEALRQ VAGAIREGCS DATA SEQUENCE RSSDLAARYG GEEFAMVLPG TSPGGARLLA EKVRRTVESL QISHDQPRPG DATA SEQUENCE SHLTVSIGVS TLVPGGGGQT FRVLIEMADQ ALYQAKNNGR NQVGLMEQ 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 142 R HA 0.000 nan 4.340 nan 0.000 0.208 142 R C 0.000 176.300 176.300 0.000 0.000 0.893 142 R CA 0.000 56.100 56.100 0.000 0.000 0.921 142 R CB 0.000 30.301 30.300 0.001 0.000 0.687 143 M N -0.122 119.478 119.600 -0.000 0.000 2.419 143 M HA 0.123 4.603 4.480 -0.000 0.000 0.264 143 M C 2.000 178.299 176.300 -0.001 0.000 1.082 143 M CA 1.849 57.148 55.300 -0.001 0.000 1.119 143 M CB 0.205 32.804 32.600 -0.001 0.000 1.398 143 M HN 0.337 nan 8.290 nan 0.000 0.453 144 K N 0.117 120.516 120.400 -0.001 0.000 2.031 144 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 144 K C 1.876 178.476 176.600 -0.001 0.000 1.049 144 K CA 1.549 57.836 56.287 -0.002 0.000 0.939 144 K CB -0.194 32.305 32.500 -0.001 0.000 0.717 144 K HN 0.307 nan 8.250 nan 0.000 0.438 145 Q N 0.477 120.277 119.800 0.000 0.000 2.096 145 Q HA -0.200 4.139 4.340 -0.000 0.000 0.208 145 Q C 2.203 178.203 176.000 0.001 0.000 0.993 145 Q CA 1.740 57.544 55.803 0.001 0.000 0.862 145 Q CB -0.418 28.320 28.738 0.001 0.000 0.915 145 Q HN 0.378 nan 8.270 nan 0.000 0.416 146 L N 0.337 121.560 121.223 0.000 0.000 2.005 146 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 146 L C 2.381 179.250 176.870 -0.001 0.000 1.072 146 L CA 1.241 56.082 54.840 0.000 0.000 0.744 146 L CB -0.477 41.581 42.059 -0.000 0.000 0.895 146 L HN 0.267 nan 8.230 nan 0.000 0.433 147 E N 0.077 120.275 120.200 -0.002 0.000 2.097 147 E HA -0.256 4.093 4.350 -0.000 0.000 0.196 147 E C 1.736 178.333 176.600 -0.005 0.000 1.000 147 E CA 1.550 57.947 56.400 -0.004 0.000 0.804 147 E CB -0.032 29.665 29.700 -0.005 0.000 0.740 147 E HN 0.419 nan 8.360 nan 0.000 0.454 148 D N 0.206 120.604 120.400 -0.003 0.000 2.117 148 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 148 D C 1.775 178.075 176.300 -0.001 0.000 0.987 148 D CA 1.067 55.066 54.000 -0.002 0.000 0.829 148 D CB -0.082 40.718 40.800 -0.001 0.000 0.961 148 D HN 0.028 nan 8.370 nan 0.000 0.460 149 K N 0.372 120.773 120.400 0.001 0.000 2.057 149 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 149 K C 1.918 178.519 176.600 0.002 0.000 1.050 149 K CA 0.675 56.963 56.287 0.003 0.000 0.935 149 K CB -0.029 32.474 32.500 0.004 0.000 0.715 149 K HN -0.087 nan 8.250 nan 0.000 0.439 150 V N 1.915 121.829 119.914 -0.001 0.000 2.324 150 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 150 V C 2.241 178.331 176.094 -0.007 0.000 1.060 150 V CA 1.926 64.224 62.300 -0.003 0.000 1.042 150 V CB -0.465 31.354 31.823 -0.006 0.000 0.650 150 V HN 0.386 nan 8.190 nan 0.000 0.450 151 E N -0.193 120.001 120.200 -0.010 0.000 2.072 151 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 151 E C 2.211 178.804 176.600 -0.013 0.000 0.985 151 E CA 1.268 57.659 56.400 -0.016 0.000 0.801 151 E CB -0.290 29.400 29.700 -0.016 0.000 0.750 151 E HN 0.758 nan 8.360 nan 0.000 0.452 152 E N 0.701 120.899 120.200 -0.003 0.000 2.058 152 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 152 E C 2.229 178.834 176.600 0.008 0.000 0.997 152 E CA 0.804 57.206 56.400 0.004 0.000 0.801 152 E CB -0.032 29.674 29.700 0.010 0.000 0.746 152 E HN 0.179 nan 8.360 nan 0.000 0.450 153 L N 0.484 121.712 121.223 0.008 0.000 2.109 153 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 153 L C 2.606 179.486 176.870 0.015 0.000 1.086 153 L CA 0.464 55.313 54.840 0.015 0.000 0.760 153 L CB -0.267 41.801 42.059 0.014 0.000 0.910 153 L HN 0.217 nan 8.230 nan 0.000 0.437 154 L N -0.875 120.349 121.223 0.002 0.000 2.046 154 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 154 L C 2.723 179.593 176.870 -0.001 0.000 1.077 154 L CA 1.193 56.032 54.840 -0.002 0.000 0.747 154 L CB -0.413 41.629 42.059 -0.028 0.000 0.896 154 L HN 0.200 nan 8.230 nan 0.000 0.432 155 S N -0.406 115.278 115.700 -0.026 0.000 2.355 155 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 155 S C 1.918 176.480 174.600 -0.064 0.000 1.031 155 S CA 1.158 59.315 58.200 -0.071 0.000 0.993 155 S CB -0.143 63.010 63.200 -0.078 0.000 0.859 155 S HN 0.327 nan 8.310 nan 0.000 0.453 156 K N 1.208 121.617 120.400 0.015 0.000 2.063 156 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 156 K C 1.869 178.522 176.600 0.088 0.000 1.048 156 K CA 1.384 57.719 56.287 0.081 0.000 0.928 156 K CB -0.278 32.266 32.500 0.073 0.000 0.713 156 K HN 0.191 nan 8.250 nan 0.000 0.442 157 N N 0.365 119.106 118.700 0.069 0.000 2.120 157 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 157 N C 1.632 177.206 175.510 0.106 0.000 1.024 157 N CA 1.091 54.187 53.050 0.077 0.000 0.852 157 N CB -0.513 38.014 38.487 0.066 0.000 1.003 157 N HN 0.208 nan 8.380 nan 0.000 0.424 158 Y N 1.273 121.554 120.300 -0.032 0.000 2.181 158 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 158 Y C 2.270 178.181 175.900 0.019 0.000 1.146 158 Y CA 1.731 59.809 58.100 -0.037 0.000 1.164 158 Y CB -0.660 37.744 38.460 -0.093 0.000 0.982 158 Y HN 0.311 nan 8.280 nan 0.000 0.515 159 H N -0.900 118.178 119.070 0.012 0.000 2.319 159 H HA -0.209 4.346 4.556 -0.000 0.000 0.299 159 H C 2.248 177.518 175.328 -0.097 0.000 1.092 159 H CA 1.643 57.653 56.048 -0.064 0.000 1.302 159 H CB -0.224 29.540 29.762 0.002 0.000 1.373 159 H HN 0.296 nan 8.280 nan 0.000 0.497 160 L N 0.412 121.686 121.223 0.085 0.000 2.046 160 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 160 L C 2.254 179.110 176.870 -0.023 0.000 1.077 160 L CA 1.270 56.126 54.840 0.026 0.000 0.747 160 L CB -0.313 41.767 42.059 0.036 0.000 0.896 160 L HN 0.380 nan 8.230 nan 0.000 0.432 161 E N -0.018 120.150 120.200 -0.054 0.000 2.110 161 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 161 E C 1.949 178.469 176.600 -0.133 0.000 0.988 161 E CA 1.036 57.386 56.400 -0.084 0.000 0.804 161 E CB -0.132 29.518 29.700 -0.084 0.000 0.745 161 E HN 0.479 nan 8.360 nan 0.000 0.458 162 N N 0.684 119.254 118.700 -0.216 0.000 2.142 162 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 162 N C 1.821 177.274 175.510 -0.095 0.000 1.023 162 N CA 0.886 53.823 53.050 -0.189 0.000 0.852 162 N CB -0.039 38.307 38.487 -0.236 0.000 0.998 162 N HN 0.078 nan 8.380 nan 0.000 0.424 163 E N 1.045 121.203 120.200 -0.069 0.000 2.058 163 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 163 E C 2.046 178.623 176.600 -0.037 0.000 0.997 163 E CA 0.646 57.019 56.400 -0.046 0.000 0.801 163 E CB -0.261 29.417 29.700 -0.035 0.000 0.746 163 E HN 0.026 nan 8.360 nan 0.000 0.450 164 V N 0.687 120.580 119.914 -0.035 0.000 2.287 164 V HA -0.333 3.786 4.120 -0.000 0.000 0.248 164 V C 2.305 178.384 176.094 -0.025 0.000 1.053 164 V CA 1.982 64.268 62.300 -0.024 0.000 1.027 164 V CB -1.025 30.787 31.823 -0.018 0.000 0.646 164 V HN 0.435 nan 8.190 nan 0.000 0.447 165 A N -0.174 122.625 122.820 -0.035 0.000 1.917 165 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 165 A C 2.375 179.944 177.584 -0.024 0.000 1.182 165 A CA 2.141 54.161 52.037 -0.030 0.000 0.633 165 A CB -0.521 18.455 19.000 -0.040 0.000 0.819 165 A HN 0.541 nan 8.150 nan 0.000 0.448 166 R N -0.792 119.690 120.500 -0.029 0.000 2.066 166 R HA 0.007 4.346 4.340 -0.000 0.000 0.232 166 R C 2.111 178.401 176.300 -0.017 0.000 1.131 166 R CA 1.391 57.478 56.100 -0.022 0.000 0.955 166 R CB -0.522 29.762 30.300 -0.026 0.000 0.851 166 R HN 0.506 nan 8.270 nan 0.000 0.432 167 L N 0.908 122.120 121.223 -0.019 0.000 2.083 167 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 167 L C 2.334 179.197 176.870 -0.012 0.000 1.083 167 L CA 1.412 56.243 54.840 -0.015 0.000 0.752 167 L CB -0.315 41.735 42.059 -0.016 0.000 0.899 167 L HN 0.127 nan 8.230 nan 0.000 0.433 168 K N 0.130 120.524 120.400 -0.010 0.000 2.147 168 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 168 K C 1.887 178.486 176.600 -0.002 0.000 1.049 168 K CA 1.068 57.351 56.287 -0.006 0.000 0.936 168 K CB 0.023 32.520 32.500 -0.005 0.000 0.722 168 K HN 0.315 nan 8.250 nan 0.000 0.446 169 K N 0.331 120.730 120.400 -0.002 0.000 2.432 169 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 169 K C 1.539 178.142 176.600 0.005 0.000 1.038 169 K CA 0.641 56.930 56.287 0.004 0.000 0.986 169 K CB 0.262 32.763 32.500 0.002 0.000 0.782 169 K HN 0.182 nan 8.250 nan 0.000 0.485 170 L N 0.744 121.965 121.223 -0.002 0.000 2.616 170 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 170 L C 0.354 177.214 176.870 -0.017 0.000 1.110 170 L CA -0.153 54.683 54.840 -0.006 0.000 0.884 170 L CB 0.730 42.784 42.059 -0.009 0.000 1.115 170 L HN -0.183 nan 8.230 nan 0.000 0.481 171 V N 0.476 120.379 119.914 -0.018 0.000 2.532 171 V HA 0.183 4.302 4.120 -0.000 0.000 0.295 171 V C 0.668 176.735 176.094 -0.044 0.000 1.041 171 V CA -0.443 61.836 62.300 -0.035 0.000 0.926 171 V CB 1.747 33.556 31.823 -0.025 0.000 0.992 171 V HN 0.167 nan 8.190 nan 0.000 0.457 172 N N 1.322 119.959 118.700 -0.105 0.000 2.446 172 N HA -0.007 4.732 4.740 -0.000 0.000 0.179 172 N C 0.695 176.169 175.510 -0.060 0.000 1.054 172 N CA 0.339 53.286 53.050 -0.173 0.000 0.905 172 N CB 0.151 38.297 38.487 -0.568 0.000 0.973 172 N HN 0.764 nan 8.380 nan 0.000 0.448 173 S N -0.500 115.177 115.700 -0.037 0.000 2.651 173 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 173 S C -0.518 174.094 174.600 0.020 0.000 1.141 173 S CA -1.019 57.183 58.200 0.003 0.000 1.027 173 S CB 2.275 65.470 63.200 -0.009 0.000 1.043 173 S HN 0.064 nan 8.310 nan 0.000 0.530 174 D N 0.268 120.688 120.400 0.033 0.000 2.280 174 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 174 D C 1.420 177.736 176.300 0.026 0.000 1.129 174 D CA -0.083 53.934 54.000 0.029 0.000 0.848 174 D CB 0.776 41.598 40.800 0.036 0.000 1.107 174 D HN 0.571 nan 8.370 nan 0.000 0.471 175 G N 3.787 112.599 108.800 0.020 0.000 2.529 175 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 175 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 175 G C 1.404 176.320 174.900 0.027 0.000 1.177 175 G CA 0.501 45.613 45.100 0.021 0.000 0.773 175 G HN 0.564 nan 8.290 nan 0.000 0.573 176 L N 0.716 121.958 121.223 0.033 0.000 1.989 176 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 176 L C 3.115 180.007 176.870 0.038 0.000 1.071 176 L CA 2.504 57.367 54.840 0.038 0.000 0.749 176 L CB -0.471 41.614 42.059 0.043 0.000 0.890 176 L HN 0.540 nan 8.230 nan 0.000 0.431 177 T N -5.159 109.426 114.554 0.051 0.000 3.014 177 T HA 0.215 4.564 4.350 -0.000 0.000 0.250 177 T C 1.385 176.110 174.700 0.041 0.000 1.060 177 T CA 0.587 62.723 62.100 0.060 0.000 1.040 177 T CB 0.665 69.612 68.868 0.132 0.000 0.971 177 T HN 0.538 nan 8.240 nan 0.000 0.497 178 G N 1.501 110.323 108.800 0.037 0.000 2.179 178 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.260 178 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.260 178 G C 0.080 174.999 174.900 0.031 0.000 0.977 178 G CA 0.422 45.536 45.100 0.024 0.000 0.641 178 G HN 0.628 nan 8.290 nan 0.000 0.533 179 L N 0.674 121.930 121.223 0.055 0.000 2.482 179 L HA 0.488 4.828 4.340 -0.000 0.000 0.242 179 L C 1.330 178.249 176.870 0.082 0.000 1.210 179 L CA -0.494 54.388 54.840 0.070 0.000 0.819 179 L CB 0.273 42.400 42.059 0.114 0.000 1.203 179 L HN 0.131 nan 8.230 nan 0.000 0.495 180 S N 0.331 116.099 115.700 0.114 0.000 2.562 180 S HA 0.075 4.544 4.470 -0.000 0.000 0.281 180 S C -0.120 174.577 174.600 0.162 0.000 1.333 180 S CA -0.704 57.605 58.200 0.181 0.000 1.052 180 S CB 0.405 63.786 63.200 0.301 0.000 0.884 180 S HN 0.653 nan 8.310 nan 0.000 0.506 181 N N 1.758 120.551 118.700 0.155 0.000 2.364 181 N HA 0.173 4.912 4.740 -0.000 0.000 0.264 181 N C 0.869 176.474 175.510 0.159 0.000 1.263 181 N CA -0.658 52.458 53.050 0.109 0.000 0.959 181 N CB 0.255 38.784 38.487 0.070 0.000 1.204 181 N HN 0.582 nan 8.380 nan 0.000 0.550 182 R N -0.390 120.160 120.500 0.084 0.000 2.096 182 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 182 R C 2.103 178.531 176.300 0.212 0.000 1.127 182 R CA 1.059 57.226 56.100 0.112 0.000 0.968 182 R CB -0.172 30.071 30.300 -0.096 0.000 0.861 182 R HN 0.703 nan 8.270 nan 0.000 0.440 183 R N -0.696 119.892 120.500 0.146 0.000 2.083 183 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 183 R C 2.197 178.614 176.300 0.195 0.000 1.137 183 R CA 2.179 58.367 56.100 0.146 0.000 0.951 183 R CB -0.460 29.902 30.300 0.104 0.000 0.851 183 R HN 0.412 nan 8.270 nan 0.000 0.434 184 H N -0.351 118.791 119.070 0.120 0.000 2.389 184 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 184 H C 1.664 177.092 175.328 0.167 0.000 1.081 184 H CA 1.862 57.979 56.048 0.116 0.000 1.345 184 H CB -0.456 29.357 29.762 0.086 0.000 1.393 184 H HN 0.282 nan 8.280 nan 0.000 0.520 185 F N 1.324 121.265 119.950 -0.015 0.000 2.065 185 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 185 F C 1.946 177.760 175.800 0.025 0.000 1.112 185 F CA 2.179 60.174 58.000 -0.008 0.000 1.212 185 F CB -0.400 38.678 39.000 0.129 0.000 0.975 185 F HN 0.163 nan 8.300 nan 0.000 0.476 186 D N 0.262 120.711 120.400 0.082 0.000 2.097 186 D HA -0.226 4.413 4.640 -0.000 0.000 0.195 186 D C 2.218 178.346 176.300 -0.287 0.000 0.989 186 D CA 1.636 55.607 54.000 -0.049 0.000 0.827 186 D CB -0.577 40.336 40.800 0.188 0.000 0.966 186 D HN 0.601 nan 8.370 nan 0.000 0.456 187 E N -0.432 119.676 120.200 -0.153 0.000 2.031 187 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 187 E C 2.200 178.656 176.600 -0.240 0.000 0.994 187 E CA 0.768 57.072 56.400 -0.162 0.000 0.800 187 E CB -0.271 29.427 29.700 -0.003 0.000 0.752 187 E HN 0.313 nan 8.360 nan 0.000 0.447 188 Y N 0.760 120.812 120.300 -0.414 0.000 2.181 188 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 188 Y C 2.207 177.878 175.900 -0.382 0.000 1.146 188 Y CA 1.735 59.595 58.100 -0.400 0.000 1.164 188 Y CB -0.242 37.901 38.460 -0.530 0.000 0.982 188 Y HN 0.202 nan 8.280 nan 0.000 0.515 189 L N 0.529 121.510 121.223 -0.405 0.000 2.056 189 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 189 L C 2.341 178.919 176.870 -0.487 0.000 1.078 189 L CA 2.031 56.609 54.840 -0.438 0.000 0.749 189 L CB -1.009 40.676 42.059 -0.622 0.000 0.901 189 L HN 0.271 nan 8.230 nan 0.000 0.433 190 E N -0.246 119.456 120.200 -0.831 0.000 2.085 190 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 190 E C 2.087 178.497 176.600 -0.316 0.000 0.994 190 E CA 1.900 57.793 56.400 -0.846 0.000 0.801 190 E CB -0.177 28.929 29.700 -0.989 0.000 0.743 190 E HN 0.592 nan 8.360 nan 0.000 0.453 191 M N 0.332 119.739 119.600 -0.322 0.000 2.117 191 M HA -0.138 4.341 4.480 -0.000 0.000 0.262 191 M C 2.063 178.225 176.300 -0.231 0.000 1.065 191 M CA 1.259 56.413 55.300 -0.243 0.000 1.114 191 M CB -0.146 32.288 32.600 -0.277 0.000 1.361 191 M HN -0.080 nan 8.290 nan 0.000 0.408 192 E N -0.353 119.658 120.200 -0.316 0.000 2.150 192 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 192 E C 1.683 178.234 176.600 -0.081 0.000 0.985 192 E CA 0.862 57.119 56.400 -0.238 0.000 0.814 192 E CB -0.400 29.144 29.700 -0.260 0.000 0.752 192 E HN 0.664 nan 8.360 nan 0.000 0.466 193 W N 2.066 123.257 121.300 -0.180 0.000 2.335 193 W HA -0.193 4.467 4.660 -0.000 0.000 0.311 193 W C 1.845 178.322 176.519 -0.070 0.000 1.213 193 W CA 1.365 58.662 57.345 -0.080 0.000 1.274 193 W CB -0.168 29.282 29.460 -0.016 0.000 1.148 193 W HN 0.036 nan 8.180 nan 0.000 0.498 194 R N -0.155 120.382 120.500 0.063 0.000 2.092 194 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 194 R C 2.467 178.703 176.300 -0.107 0.000 1.119 194 R CA 1.344 57.432 56.100 -0.020 0.000 0.970 194 R CB -0.411 29.904 30.300 0.024 0.000 0.864 194 R HN 0.155 nan 8.270 nan 0.000 0.440 195 R N -0.095 120.334 120.500 -0.118 0.000 2.083 195 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 195 R C 2.363 178.574 176.300 -0.148 0.000 1.137 195 R CA 1.770 57.797 56.100 -0.122 0.000 0.951 195 R CB -0.253 29.971 30.300 -0.126 0.000 0.851 195 R HN 0.117 nan 8.270 nan 0.000 0.434 196 S N 1.162 116.743 115.700 -0.198 0.000 2.383 196 S HA -0.107 4.362 4.470 -0.000 0.000 0.227 196 S C 1.791 176.218 174.600 -0.288 0.000 1.026 196 S CA 0.746 58.803 58.200 -0.237 0.000 0.981 196 S CB -0.213 62.815 63.200 -0.287 0.000 0.818 196 S HN 0.155 nan 8.310 nan 0.000 0.472 197 L N 2.472 123.474 121.223 -0.369 0.000 1.989 197 L HA -0.082 4.257 4.340 -0.000 0.000 0.211 197 L C 2.326 179.093 176.870 -0.172 0.000 1.071 197 L CA 1.889 56.545 54.840 -0.307 0.000 0.749 197 L CB -0.693 41.199 42.059 -0.279 0.000 0.890 197 L HN 0.172 nan 8.230 nan 0.000 0.431 198 R N -0.748 119.671 120.500 -0.134 0.000 2.083 198 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 198 R C 1.669 177.917 176.300 -0.086 0.000 1.137 198 R CA 1.806 57.852 56.100 -0.090 0.000 0.951 198 R CB -0.122 30.134 30.300 -0.073 0.000 0.851 198 R HN 0.440 nan 8.270 nan 0.000 0.434 199 E N 0.316 120.456 120.200 -0.099 0.000 2.479 199 E HA -0.020 4.329 4.350 -0.000 0.000 0.193 199 E C -0.031 176.517 176.600 -0.086 0.000 1.049 199 E CA 0.038 56.389 56.400 -0.081 0.000 0.870 199 E CB 0.505 30.159 29.700 -0.076 0.000 0.944 199 E HN 0.258 nan 8.360 nan 0.000 0.492 200 Q N 0.560 120.293 119.800 -0.111 0.000 2.451 200 Q HA -0.152 4.187 4.340 -0.000 0.000 0.305 200 Q C -0.200 175.738 176.000 -0.103 0.000 1.345 200 Q CA 0.889 56.625 55.803 -0.112 0.000 0.854 200 Q CB -2.457 26.232 28.738 -0.080 0.000 1.162 200 Q HN 0.378 nan 8.270 nan 0.000 0.440 201 S N -1.597 114.032 115.700 -0.118 0.000 2.687 201 S HA 0.599 5.068 4.470 -0.000 0.000 0.283 201 S C 0.167 174.704 174.600 -0.104 0.000 1.170 201 S CA -0.889 57.255 58.200 -0.093 0.000 1.008 201 S CB 1.855 65.007 63.200 -0.081 0.000 1.026 201 S HN 0.243 nan 8.310 nan 0.000 0.541 202 Q N 0.426 120.185 119.800 -0.069 0.000 2.288 202 Q HA 0.441 4.781 4.340 -0.000 0.000 0.258 202 Q C -1.194 174.779 176.000 -0.045 0.000 0.957 202 Q CA -0.488 55.281 55.803 -0.056 0.000 0.919 202 Q CB 1.045 29.766 28.738 -0.029 0.000 1.185 202 Q HN 0.544 nan 8.270 nan 0.000 0.408 203 L N 2.409 123.606 121.223 -0.043 0.000 2.276 203 L HA 0.392 4.731 4.340 -0.000 0.000 0.286 203 L C -0.865 176.039 176.870 0.057 0.000 1.024 203 L CA 0.234 55.076 54.840 0.004 0.000 0.826 203 L CB 1.490 43.550 42.059 0.001 0.000 1.211 203 L HN 0.459 nan 8.230 nan 0.000 0.422 204 S N 4.649 120.385 115.700 0.060 0.000 2.651 204 S HA 0.842 5.312 4.470 -0.000 0.000 0.291 204 S C -1.135 173.523 174.600 0.096 0.000 1.141 204 S CA -0.510 57.732 58.200 0.071 0.000 1.027 204 S CB 1.750 64.980 63.200 0.049 0.000 1.043 204 S HN 0.582 nan 8.310 nan 0.000 0.530 205 L N 2.424 123.704 121.223 0.096 0.000 2.493 205 L HA 0.616 4.955 4.340 -0.000 0.000 0.265 205 L C -2.194 174.719 176.870 0.073 0.000 0.954 205 L CA -0.490 54.419 54.840 0.114 0.000 0.844 205 L CB 1.402 43.549 42.059 0.146 0.000 1.302 205 L HN 0.443 nan 8.230 nan 0.000 0.405 206 L N 5.579 126.839 121.223 0.061 0.000 2.307 206 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 206 L C -0.422 176.439 176.870 -0.016 0.000 1.023 206 L CA -0.250 54.603 54.840 0.022 0.000 0.810 206 L CB 1.679 43.748 42.059 0.017 0.000 1.231 206 L HN 0.545 nan 8.230 nan 0.000 0.423 207 M N 5.207 124.780 119.600 -0.044 0.000 2.149 207 M HA 0.492 4.972 4.480 -0.000 0.000 0.342 207 M C -0.686 175.586 176.300 -0.046 0.000 1.068 207 M CA -0.228 55.009 55.300 -0.104 0.000 0.991 207 M CB 1.296 33.813 32.600 -0.139 0.000 1.596 207 M HN 0.365 nan 8.290 nan 0.000 0.439 208 I N 2.743 123.302 120.570 -0.018 0.000 2.406 208 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 208 I C -0.643 175.512 176.117 0.064 0.000 0.999 208 I CA -0.548 60.771 61.300 0.032 0.000 1.124 208 I CB 1.998 40.034 38.000 0.059 0.000 1.289 208 I HN 0.459 nan 8.210 nan 0.000 0.441 209 D N 4.826 125.243 120.400 0.029 0.000 2.498 209 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 209 D C -0.554 175.749 176.300 0.004 0.000 1.070 209 D CA -0.273 53.736 54.000 0.015 0.000 0.842 209 D CB 2.750 43.543 40.800 -0.013 0.000 1.361 209 D HN 0.017 nan 8.370 nan 0.000 0.484 210 V N 2.872 122.781 119.914 -0.009 0.000 2.508 210 V HA 0.078 4.198 4.120 -0.000 0.000 0.281 210 V C 0.297 176.403 176.094 0.020 0.000 1.041 210 V CA -0.264 62.022 62.300 -0.023 0.000 1.016 210 V CB 0.713 32.443 31.823 -0.155 0.000 0.984 210 V HN 0.411 nan 8.190 nan 0.000 0.478 211 D N 3.843 124.251 120.400 0.013 0.000 2.350 211 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 211 D C 0.341 176.714 176.300 0.123 0.000 1.119 211 D CA 0.128 54.069 54.000 -0.098 0.000 0.886 211 D CB 0.442 41.139 40.800 -0.171 0.000 1.195 211 D HN 0.635 nan 8.370 nan 0.000 0.437 212 Y N -0.209 120.218 120.300 0.211 0.000 3.491 212 Y HA -0.317 4.233 4.550 -0.001 0.000 0.215 212 Y C 1.169 177.285 175.900 0.360 0.000 1.219 212 Y CA -0.298 57.967 58.100 0.275 0.000 1.485 212 Y CB -2.099 36.543 38.460 0.304 0.000 1.450 212 Y HN 0.403 nan 8.280 nan 0.000 0.603 213 F N 1.054 121.135 119.950 0.218 0.000 2.293 213 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 213 F C 2.322 178.242 175.800 0.200 0.000 1.089 213 F CA 1.932 60.025 58.000 0.154 0.000 1.377 213 F CB -0.122 38.912 39.000 0.056 0.000 1.051 213 F HN 0.146 nan 8.300 nan 0.000 0.511 214 K N 0.251 120.754 120.400 0.172 0.000 2.063 214 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 214 K C 2.235 178.867 176.600 0.054 0.000 1.048 214 K CA 1.930 58.262 56.287 0.075 0.000 0.928 214 K CB -0.444 32.133 32.500 0.128 0.000 0.713 214 K HN 0.415 nan 8.250 nan 0.000 0.442 215 S N -0.600 115.207 115.700 0.179 0.000 2.428 215 S HA -0.168 4.301 4.470 -0.000 0.000 0.230 215 S C 1.999 176.759 174.600 0.265 0.000 1.014 215 S CA 0.584 58.917 58.200 0.222 0.000 0.957 215 S CB -0.633 62.730 63.200 0.273 0.000 0.784 215 S HN 0.494 nan 8.310 nan 0.000 0.499 216 Y N 2.809 123.113 120.300 0.007 0.000 2.114 216 Y HA -0.139 4.410 4.550 -0.000 0.000 0.284 216 Y C 2.149 177.969 175.900 -0.133 0.000 1.143 216 Y CA 2.015 59.973 58.100 -0.237 0.000 1.135 216 Y CB -0.827 37.215 38.460 -0.697 0.000 0.980 216 Y HN 0.317 nan 8.280 nan 0.000 0.499 217 N N -0.048 118.551 118.700 -0.169 0.000 2.094 217 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 217 N C 1.253 176.747 175.510 -0.027 0.000 1.023 217 N CA 1.556 54.542 53.050 -0.107 0.000 0.857 217 N CB -0.158 38.243 38.487 -0.144 0.000 1.013 217 N HN 0.381 nan 8.380 nan 0.000 0.426 218 D N -0.867 119.524 120.400 -0.015 0.000 2.084 218 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 218 D C 2.196 178.463 176.300 -0.055 0.000 0.985 218 D CA 1.574 55.567 54.000 -0.012 0.000 0.826 218 D CB -0.690 40.116 40.800 0.010 0.000 0.978 218 D HN 0.375 nan 8.370 nan 0.000 0.456 219 T N -2.776 111.737 114.554 -0.069 0.000 3.081 219 T HA 0.039 4.389 4.350 -0.000 0.000 0.255 219 T C 1.397 175.773 174.700 -0.540 0.000 1.113 219 T CA 0.349 62.297 62.100 -0.253 0.000 1.082 219 T CB -0.249 68.475 68.868 -0.241 0.000 0.939 219 T HN 0.031 nan 8.240 nan 0.000 0.506 220 F N 1.174 120.926 119.950 -0.331 0.000 2.784 220 F HA 0.542 5.069 4.527 -0.000 0.000 0.323 220 F C 1.407 177.087 175.800 -0.201 0.000 1.085 220 F CA 0.065 57.841 58.000 -0.372 0.000 1.196 220 F CB 0.851 39.353 39.000 -0.829 0.000 1.053 220 F HN 0.490 nan 8.300 nan 0.000 0.578 221 G N 0.357 109.164 108.800 0.012 0.000 2.675 221 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 221 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 221 G C 0.348 175.313 174.900 0.109 0.000 1.215 221 G CA -0.151 44.983 45.100 0.057 0.000 0.777 221 G HN 0.365 nan 8.290 nan 0.000 0.638 222 H N 0.384 119.481 119.070 0.045 0.000 2.353 222 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 222 H C 2.602 177.992 175.328 0.103 0.000 1.090 222 H CA 2.713 58.802 56.048 0.069 0.000 1.327 222 H CB 0.052 29.848 29.762 0.055 0.000 1.383 222 H HN 0.392 nan 8.280 nan 0.000 0.508 223 V N 1.638 121.565 119.914 0.020 0.000 2.287 223 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 223 V C 3.157 179.245 176.094 -0.009 0.000 1.053 223 V CA 1.797 64.080 62.300 -0.028 0.000 1.027 223 V CB -1.306 30.557 31.823 0.066 0.000 0.646 223 V HN 0.621 nan 8.190 nan 0.000 0.447 224 A N 0.436 123.300 122.820 0.074 0.000 1.902 224 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 224 A C 2.445 180.165 177.584 0.228 0.000 1.181 224 A CA 1.994 54.126 52.037 0.157 0.000 0.623 224 A CB -1.338 17.786 19.000 0.207 0.000 0.818 224 A HN 0.536 nan 8.150 nan 0.000 0.443 225 G N 0.040 108.977 108.800 0.228 0.000 2.491 225 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 225 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 225 G C 1.152 176.170 174.900 0.197 0.000 1.180 225 G CA 1.383 46.626 45.100 0.239 0.000 0.774 225 G HN 0.454 nan 8.290 nan 0.000 0.562 226 D N 0.248 120.635 120.400 -0.022 0.000 2.133 226 D HA -0.115 4.524 4.640 -0.000 0.000 0.195 226 D C 2.335 178.637 176.300 0.003 0.000 0.997 226 D CA 1.521 55.490 54.000 -0.051 0.000 0.840 226 D CB -0.241 40.449 40.800 -0.183 0.000 0.947 226 D HN 0.490 nan 8.370 nan 0.000 0.452 227 E N 0.533 120.739 120.200 0.009 0.000 2.107 227 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 227 E C 1.843 178.434 176.600 -0.015 0.000 0.982 227 E CA 1.299 57.702 56.400 0.006 0.000 0.809 227 E CB -0.309 29.402 29.700 0.019 0.000 0.756 227 E HN 0.153 nan 8.360 nan 0.000 0.459 228 A N 0.677 123.484 122.820 -0.022 0.000 1.940 228 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 228 A C 2.276 179.802 177.584 -0.096 0.000 1.176 228 A CA 1.455 53.423 52.037 -0.115 0.000 0.631 228 A CB -0.717 18.103 19.000 -0.301 0.000 0.814 228 A HN 0.366 nan 8.150 nan 0.000 0.446 229 L N -1.377 119.827 121.223 -0.032 0.000 2.056 229 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 229 L C 2.866 179.728 176.870 -0.013 0.000 1.078 229 L CA 1.277 56.109 54.840 -0.013 0.000 0.749 229 L CB -0.443 41.634 42.059 0.030 0.000 0.901 229 L HN 0.350 nan 8.230 nan 0.000 0.433 230 R N -0.351 120.139 120.500 -0.017 0.000 2.081 230 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 230 R C 2.340 178.592 176.300 -0.080 0.000 1.131 230 R CA 1.363 57.444 56.100 -0.030 0.000 0.960 230 R CB -0.218 30.073 30.300 -0.016 0.000 0.856 230 R HN 0.503 nan 8.270 nan 0.000 0.436 231 Q N -0.087 119.659 119.800 -0.090 0.000 2.079 231 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 231 Q C 2.246 178.146 176.000 -0.167 0.000 0.974 231 Q CA 1.399 57.137 55.803 -0.108 0.000 0.840 231 Q CB -0.008 28.674 28.738 -0.093 0.000 0.898 231 Q HN 0.174 nan 8.270 nan 0.000 0.430 232 V N 1.333 121.112 119.914 -0.224 0.000 2.295 232 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 232 V C 2.376 178.178 176.094 -0.487 0.000 1.049 232 V CA 1.873 63.964 62.300 -0.347 0.000 1.024 232 V CB -1.100 30.477 31.823 -0.410 0.000 0.648 232 V HN 0.389 nan 8.190 nan 0.000 0.447 233 A N 0.668 123.177 122.820 -0.518 0.000 1.892 233 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 233 A C 2.454 179.887 177.584 -0.251 0.000 1.188 233 A CA 2.210 53.975 52.037 -0.453 0.000 0.631 233 A CB -1.398 17.496 19.000 -0.177 0.000 0.822 233 A HN 0.547 nan 8.150 nan 0.000 0.447 234 G N -0.683 108.013 108.800 -0.174 0.000 2.440 234 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 234 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 234 G C 1.732 176.557 174.900 -0.124 0.000 1.154 234 G CA 1.595 46.625 45.100 -0.117 0.000 0.767 234 G HN 0.867 nan 8.290 nan 0.000 0.552 235 A N 0.567 123.293 122.820 -0.156 0.000 1.898 235 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 235 A C 2.402 179.901 177.584 -0.142 0.000 1.181 235 A CA 1.222 53.177 52.037 -0.137 0.000 0.620 235 A CB -0.308 18.605 19.000 -0.145 0.000 0.819 235 A HN 0.379 nan 8.150 nan 0.000 0.442 236 I N -1.071 119.377 120.570 -0.204 0.000 2.142 236 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 236 I C 2.682 178.734 176.117 -0.108 0.000 1.078 236 I CA 1.708 62.901 61.300 -0.178 0.000 1.343 236 I CB -0.325 37.510 38.000 -0.275 0.000 1.046 236 I HN 0.352 nan 8.210 nan 0.000 0.405 237 R N 1.230 121.667 120.500 -0.105 0.000 2.094 237 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 237 R C 2.052 178.322 176.300 -0.050 0.000 1.137 237 R CA 2.095 58.158 56.100 -0.063 0.000 0.943 237 R CB -0.194 30.071 30.300 -0.058 0.000 0.850 237 R HN 0.400 nan 8.270 nan 0.000 0.433 238 E N -1.309 118.857 120.200 -0.057 0.000 2.409 238 E HA -0.076 4.273 4.350 -0.000 0.000 0.198 238 E C 1.648 178.224 176.600 -0.039 0.000 1.024 238 E CA 0.746 57.119 56.400 -0.044 0.000 0.861 238 E CB 0.052 29.723 29.700 -0.047 0.000 0.788 238 E HN 0.598 nan 8.360 nan 0.000 0.521 239 G N 0.877 109.649 108.800 -0.046 0.000 2.511 239 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 239 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 239 G C 0.613 175.499 174.900 -0.023 0.000 1.133 239 G CA 0.484 45.561 45.100 -0.038 0.000 0.792 239 G HN 0.378 nan 8.290 nan 0.000 0.539 240 C N -0.914 118.375 119.300 -0.019 0.000 2.369 240 C HA 0.835 5.295 4.460 -0.000 0.000 0.322 240 C C 0.931 175.919 174.990 -0.004 0.000 1.258 240 C CA -0.615 58.399 59.018 -0.006 0.000 1.487 240 C CB 1.519 29.261 27.740 0.003 0.000 2.165 240 C HN 0.007 nan 8.230 nan 0.000 0.483 241 S N 0.765 116.466 115.700 0.001 0.000 2.559 241 S HA 0.185 4.654 4.470 -0.000 0.000 0.226 241 S C 0.709 175.313 174.600 0.007 0.000 1.030 241 S CA -0.292 57.909 58.200 0.000 0.000 0.956 241 S CB -0.003 63.196 63.200 -0.002 0.000 0.900 241 S HN 0.812 nan 8.310 nan 0.000 0.510 242 R N 1.957 122.465 120.500 0.013 0.000 2.582 242 R HA 0.214 4.554 4.340 -0.000 0.000 0.271 242 R C 1.524 177.841 176.300 0.028 0.000 1.078 242 R CA 0.394 56.506 56.100 0.020 0.000 1.127 242 R CB 0.389 30.703 30.300 0.023 0.000 1.038 242 R HN 0.330 nan 8.270 nan 0.000 0.500 243 S N 0.226 115.945 115.700 0.031 0.000 2.419 243 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 243 S C 1.590 176.232 174.600 0.070 0.000 1.019 243 S CA 1.612 59.836 58.200 0.040 0.000 0.982 243 S CB -0.200 63.021 63.200 0.036 0.000 0.789 243 S HN 0.707 nan 8.310 nan 0.000 0.490 244 S N 0.506 116.255 115.700 0.082 0.000 2.524 244 S HA 0.181 4.650 4.470 -0.000 0.000 0.216 244 S C 0.007 174.710 174.600 0.171 0.000 0.987 244 S CA -0.417 57.869 58.200 0.144 0.000 0.909 244 S CB -0.344 62.915 63.200 0.098 0.000 0.781 244 S HN 0.359 nan 8.310 nan 0.000 0.521 245 D N 1.915 122.370 120.400 0.091 0.000 2.414 245 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 245 D C -0.677 175.626 176.300 0.005 0.000 1.129 245 D CA 0.107 54.148 54.000 0.067 0.000 0.885 245 D CB 1.145 41.967 40.800 0.037 0.000 1.198 245 D HN 0.242 nan 8.370 nan 0.000 0.437 246 L N 1.251 122.460 121.223 -0.024 0.000 2.406 246 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 246 L C -1.115 175.747 176.870 -0.013 0.000 0.980 246 L CA -0.536 54.216 54.840 -0.147 0.000 0.831 246 L CB 1.708 43.453 42.059 -0.522 0.000 1.253 246 L HN 0.389 nan 8.230 nan 0.000 0.406 247 A N 4.120 126.938 122.820 -0.004 0.000 2.301 247 A HA 0.943 5.263 4.320 -0.000 0.000 0.312 247 A C -0.528 177.108 177.584 0.087 0.000 1.182 247 A CA 0.129 52.191 52.037 0.042 0.000 0.826 247 A CB 1.001 20.005 19.000 0.006 0.000 1.134 247 A HN 1.044 nan 8.150 nan 0.000 0.501 248 A N 2.120 125.021 122.820 0.134 0.000 2.498 248 A HA 0.749 5.068 4.320 -0.000 0.000 0.298 248 A C -0.185 177.511 177.584 0.187 0.000 1.075 248 A CA -0.759 51.368 52.037 0.151 0.000 0.714 248 A CB 1.013 20.120 19.000 0.179 0.000 1.299 248 A HN 0.908 nan 8.150 nan 0.000 0.407 249 R N 1.489 122.066 120.500 0.128 0.000 2.220 249 R HA 0.282 4.622 4.340 -0.000 0.000 0.340 249 R C -0.372 175.844 176.300 -0.140 0.000 1.076 249 R CA -0.238 55.820 56.100 -0.070 0.000 0.920 249 R CB 0.094 30.344 30.300 -0.083 0.000 1.062 249 R HN 0.857 nan 8.270 nan 0.000 0.469 250 Y N 3.719 123.785 120.300 -0.390 0.000 2.365 250 Y HA 0.268 4.818 4.550 -0.001 0.000 0.293 250 Y C 0.677 176.411 175.900 -0.276 0.000 1.119 250 Y CA 1.335 59.214 58.100 -0.368 0.000 1.203 250 Y CB 0.686 38.881 38.460 -0.442 0.000 1.026 250 Y HN 0.679 nan 8.280 nan 0.000 0.549 251 G N -2.363 106.244 108.800 -0.323 0.000 2.650 251 G HA2 0.354 4.313 3.960 -0.000 0.000 0.310 251 G HA3 0.354 4.313 3.960 -0.000 0.000 0.310 251 G C 0.714 175.436 174.900 -0.297 0.000 1.270 251 G CA -0.274 44.642 45.100 -0.305 0.000 0.810 251 G HN 0.235 nan 8.290 nan 0.000 0.493 252 G N 0.135 108.818 108.800 -0.194 0.000 2.631 252 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 252 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 252 G C 1.018 175.768 174.900 -0.250 0.000 1.214 252 G CA 1.926 46.942 45.100 -0.140 0.000 0.785 252 G HN 0.948 nan 8.290 nan 0.000 0.596 253 E N 0.586 120.613 120.200 -0.288 0.000 2.887 253 E HA 0.209 4.559 4.350 -0.000 0.000 0.206 253 E C -0.590 175.754 176.600 -0.428 0.000 0.983 253 E CA -0.188 55.942 56.400 -0.450 0.000 1.141 253 E CB 0.187 29.644 29.700 -0.406 0.000 1.061 253 E HN 0.503 nan 8.360 nan 0.000 0.468 254 E N 0.401 120.296 120.200 -0.508 0.000 2.199 254 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 254 E C -1.238 175.019 176.600 -0.572 0.000 0.899 254 E CA -0.656 55.547 56.400 -0.327 0.000 0.772 254 E CB 1.423 31.082 29.700 -0.067 0.000 1.155 254 E HN 0.042 nan 8.360 nan 0.000 0.408 255 F N 0.811 120.714 119.950 -0.078 0.000 2.631 255 F HA 0.797 5.323 4.527 -0.000 0.000 0.328 255 F C -0.008 175.679 175.800 -0.187 0.000 1.067 255 F CA -0.868 57.069 58.000 -0.105 0.000 0.969 255 F CB 1.858 40.794 39.000 -0.106 0.000 1.332 255 F HN 0.466 nan 8.300 nan 0.000 0.490 256 A N 1.399 124.212 122.820 -0.013 0.000 2.572 256 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 256 A C -1.504 176.100 177.584 0.033 0.000 1.072 256 A CA -0.665 51.287 52.037 -0.142 0.000 0.691 256 A CB 1.746 20.381 19.000 -0.609 0.000 1.291 256 A HN 0.755 nan 8.150 nan 0.000 0.404 257 M N 2.030 121.678 119.600 0.080 0.000 2.197 257 M HA 0.385 4.865 4.480 -0.000 0.000 0.301 257 M C -1.203 175.202 176.300 0.174 0.000 0.987 257 M CA -0.622 54.745 55.300 0.112 0.000 0.921 257 M CB 2.001 34.634 32.600 0.054 0.000 1.569 257 M HN 0.433 nan 8.290 nan 0.000 0.431 258 V N 5.546 125.584 119.914 0.207 0.000 2.432 258 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 258 V C -0.170 176.012 176.094 0.147 0.000 1.043 258 V CA -0.347 62.074 62.300 0.201 0.000 0.925 258 V CB 1.004 32.974 31.823 0.245 0.000 0.985 258 V HN 0.705 nan 8.190 nan 0.000 0.466 259 L N 7.147 128.440 121.223 0.117 0.000 2.457 259 L HA 0.391 4.731 4.340 -0.000 0.000 0.252 259 L C -2.576 174.333 176.870 0.065 0.000 1.132 259 L CA -1.602 53.288 54.840 0.083 0.000 0.938 259 L CB 1.395 43.490 42.059 0.060 0.000 1.246 259 L HN 0.431 nan 8.230 nan 0.000 0.476 260 P HA 0.057 nan 4.420 nan 0.000 0.266 260 P C 0.941 178.248 177.300 0.011 0.000 1.195 260 P CA 0.536 63.652 63.100 0.026 0.000 0.768 260 P CB 0.797 32.511 31.700 0.022 0.000 0.838 261 G N 1.470 110.263 108.800 -0.011 0.000 2.305 261 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 261 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 261 G C -0.129 174.768 174.900 -0.005 0.000 1.036 261 G CA 0.107 45.197 45.100 -0.015 0.000 0.887 261 G HN 0.590 nan 8.290 nan 0.000 0.505 262 T N 0.653 115.208 114.554 0.002 0.000 2.809 262 T HA 0.633 4.982 4.350 -0.000 0.000 0.284 262 T C 0.582 175.286 174.700 0.007 0.000 0.992 262 T CA 0.162 62.267 62.100 0.008 0.000 0.957 262 T CB 1.582 70.461 68.868 0.019 0.000 0.942 262 T HN 1.029 nan 8.240 nan 0.000 0.439 263 S N 3.640 119.343 115.700 0.004 0.000 2.589 263 S HA 0.214 4.684 4.470 -0.000 0.000 0.265 263 S C -1.747 172.859 174.600 0.009 0.000 1.342 263 S CA -0.949 57.254 58.200 0.003 0.000 1.005 263 S CB 0.442 63.643 63.200 0.001 0.000 0.909 263 S HN 0.309 nan 8.310 nan 0.000 0.555 264 P HA 0.018 nan 4.420 nan 0.000 0.216 264 P C 1.747 179.054 177.300 0.012 0.000 1.150 264 P CA 1.602 64.711 63.100 0.014 0.000 0.837 264 P CB -0.514 31.194 31.700 0.013 0.000 0.786 265 G N -0.138 108.667 108.800 0.008 0.000 2.446 265 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 265 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 265 G C 1.828 176.732 174.900 0.006 0.000 1.168 265 G CA 1.014 46.118 45.100 0.006 0.000 0.771 265 G HN 0.361 nan 8.290 nan 0.000 0.551 266 G N 0.940 109.744 108.800 0.006 0.000 2.422 266 G HA2 0.069 4.029 3.960 -0.000 0.000 0.218 266 G HA3 0.069 4.029 3.960 -0.000 0.000 0.218 266 G C 2.026 176.932 174.900 0.009 0.000 1.146 266 G CA 1.505 46.609 45.100 0.007 0.000 0.769 266 G HN 0.667 nan 8.290 nan 0.000 0.547 267 A N 0.390 123.218 122.820 0.013 0.000 1.930 267 A HA 0.045 4.364 4.320 -0.000 0.000 0.217 267 A C 2.377 179.969 177.584 0.012 0.000 1.175 267 A CA 1.549 53.596 52.037 0.017 0.000 0.627 267 A CB -0.400 18.614 19.000 0.024 0.000 0.815 267 A HN 0.254 nan 8.150 nan 0.000 0.443 268 R N -0.180 120.326 120.500 0.011 0.000 2.073 268 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 268 R C 2.092 178.394 176.300 0.004 0.000 1.134 268 R CA 1.579 57.683 56.100 0.008 0.000 0.952 268 R CB -0.685 29.620 30.300 0.008 0.000 0.850 268 R HN 0.594 nan 8.270 nan 0.000 0.433 269 L N 0.575 121.800 121.223 0.003 0.000 2.013 269 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 269 L C 2.517 179.386 176.870 -0.002 0.000 1.073 269 L CA 1.183 56.023 54.840 0.000 0.000 0.753 269 L CB -0.550 41.510 42.059 0.001 0.000 0.890 269 L HN 0.179 nan 8.230 nan 0.000 0.432 270 L N -0.178 121.045 121.223 -0.001 0.000 2.083 270 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 270 L C 2.743 179.608 176.870 -0.008 0.000 1.083 270 L CA 1.887 56.724 54.840 -0.004 0.000 0.752 270 L CB -1.006 41.054 42.059 0.001 0.000 0.899 270 L HN 0.174 nan 8.230 nan 0.000 0.433 271 A N -0.907 121.910 122.820 -0.004 0.000 1.883 271 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 271 A C 2.219 179.796 177.584 -0.012 0.000 1.186 271 A CA 1.591 53.624 52.037 -0.007 0.000 0.624 271 A CB -0.419 18.580 19.000 -0.001 0.000 0.822 271 A HN 0.395 nan 8.150 nan 0.000 0.444 272 E N -0.150 120.045 120.200 -0.008 0.000 2.051 272 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 272 E C 1.992 178.584 176.600 -0.014 0.000 0.991 272 E CA 1.400 57.794 56.400 -0.009 0.000 0.799 272 E CB -0.391 29.306 29.700 -0.005 0.000 0.748 272 E HN 0.726 nan 8.360 nan 0.000 0.449 273 K N 0.917 121.308 120.400 -0.015 0.000 2.044 273 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 273 K C 2.152 178.734 176.600 -0.029 0.000 1.049 273 K CA 1.400 57.676 56.287 -0.019 0.000 0.927 273 K CB 0.015 32.504 32.500 -0.017 0.000 0.713 273 K HN -0.064 nan 8.250 nan 0.000 0.443 274 V N 1.228 121.122 119.914 -0.035 0.000 2.307 274 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 274 V C 2.595 178.656 176.094 -0.055 0.000 1.045 274 V CA 1.847 64.115 62.300 -0.053 0.000 1.024 274 V CB -0.561 31.226 31.823 -0.059 0.000 0.651 274 V HN 0.403 nan 8.190 nan 0.000 0.449 275 R N 0.114 120.590 120.500 -0.040 0.000 2.080 275 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 275 R C 2.562 178.844 176.300 -0.030 0.000 1.137 275 R CA 2.120 58.200 56.100 -0.034 0.000 0.943 275 R CB -0.386 29.902 30.300 -0.021 0.000 0.846 275 R HN 0.372 nan 8.270 nan 0.000 0.431 276 R N -0.323 120.163 120.500 -0.023 0.000 2.117 276 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 276 R C 1.787 178.072 176.300 -0.026 0.000 1.143 276 R CA 2.136 58.225 56.100 -0.019 0.000 0.968 276 R CB -0.299 29.991 30.300 -0.015 0.000 0.863 276 R HN 0.270 nan 8.270 nan 0.000 0.444 277 T N 0.178 114.710 114.554 -0.036 0.000 2.904 277 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 277 T C 1.779 176.447 174.700 -0.054 0.000 1.059 277 T CA 1.095 63.168 62.100 -0.044 0.000 1.137 277 T CB 0.010 68.846 68.868 -0.053 0.000 0.879 277 T HN 0.035 nan 8.240 nan 0.000 0.467 278 V N 1.231 121.107 119.914 -0.063 0.000 2.358 278 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 278 V C 2.508 178.574 176.094 -0.047 0.000 1.047 278 V CA 1.684 63.940 62.300 -0.073 0.000 1.035 278 V CB -0.433 31.340 31.823 -0.083 0.000 0.658 278 V HN 0.511 nan 8.190 nan 0.000 0.452 279 E N 0.494 120.678 120.200 -0.028 0.000 2.031 279 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 279 E C 2.297 178.890 176.600 -0.010 0.000 0.994 279 E CA 1.531 57.926 56.400 -0.009 0.000 0.800 279 E CB -0.197 29.503 29.700 0.001 0.000 0.752 279 E HN 0.682 nan 8.360 nan 0.000 0.447 280 S N 0.243 115.934 115.700 -0.016 0.000 2.528 280 S HA -0.108 4.362 4.470 -0.000 0.000 0.244 280 S C 1.862 176.451 174.600 -0.018 0.000 0.982 280 S CA 0.525 58.717 58.200 -0.014 0.000 0.953 280 S CB -0.381 62.809 63.200 -0.016 0.000 0.754 280 S HN 0.290 nan 8.310 nan 0.000 0.529 281 L N -0.086 121.120 121.223 -0.027 0.000 2.291 281 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 281 L C 1.127 177.985 176.870 -0.020 0.000 1.120 281 L CA 0.528 55.349 54.840 -0.032 0.000 0.799 281 L CB -0.748 41.278 42.059 -0.054 0.000 0.925 281 L HN 0.366 nan 8.230 nan 0.000 0.446 282 Q N 0.853 120.647 119.800 -0.010 0.000 2.437 282 Q HA -0.197 4.143 4.340 -0.000 0.000 0.354 282 Q C -0.573 175.430 176.000 0.005 0.000 1.402 282 Q CA 0.387 56.193 55.803 0.005 0.000 1.020 282 Q CB -1.175 27.570 28.738 0.011 0.000 1.220 282 Q HN 0.447 nan 8.270 nan 0.000 0.368 283 I N 0.309 120.872 120.570 -0.011 0.000 2.395 283 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 283 I C 0.732 176.858 176.117 0.014 0.000 1.023 283 I CA -0.354 60.933 61.300 -0.023 0.000 1.350 283 I CB 1.532 39.474 38.000 -0.096 0.000 1.409 283 I HN 0.088 nan 8.210 nan 0.000 0.507 284 S N 4.627 120.337 115.700 0.017 0.000 2.505 284 S HA 0.201 4.670 4.470 -0.000 0.000 0.276 284 S C -0.456 174.181 174.600 0.061 0.000 1.274 284 S CA -0.006 58.237 58.200 0.073 0.000 1.053 284 S CB -0.119 63.164 63.200 0.138 0.000 0.919 284 S HN 0.405 nan 8.310 nan 0.000 0.490 285 H N 1.430 120.559 119.070 0.098 0.000 2.851 285 H HA 0.340 4.896 4.556 -0.000 0.000 0.372 285 H C -0.509 174.932 175.328 0.189 0.000 1.158 285 H CA -1.519 54.648 56.048 0.197 0.000 1.159 285 H CB 1.416 31.305 29.762 0.210 0.000 1.757 285 H HN 0.603 nan 8.280 nan 0.000 0.546 286 D N 1.035 121.512 120.400 0.129 0.000 2.342 286 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 286 D C -0.290 175.846 176.300 -0.274 0.000 1.101 286 D CA -0.002 53.967 54.000 -0.051 0.000 0.837 286 D CB 0.479 41.272 40.800 -0.010 0.000 0.938 286 D HN 0.191 nan 8.370 nan 0.000 0.508 287 Q N 0.158 119.616 119.800 -0.570 0.000 2.337 287 Q HA 0.283 4.622 4.340 -0.000 0.000 0.266 287 Q C -2.051 173.577 176.000 -0.619 0.000 1.023 287 Q CA -1.800 53.601 55.803 -0.670 0.000 0.829 287 Q CB 2.547 30.733 28.738 -0.920 0.000 1.306 287 Q HN -0.043 nan 8.270 nan 0.000 0.449 288 P HA 0.001 nan 4.420 nan 0.000 0.219 288 P C -0.172 176.988 177.300 -0.233 0.000 1.154 288 P CA 0.825 63.664 63.100 -0.433 0.000 0.826 288 P CB 0.446 31.966 31.700 -0.301 0.000 0.795 289 R N 0.275 120.682 120.500 -0.155 0.000 2.438 289 R HA 0.153 4.493 4.340 -0.000 0.000 0.287 289 R C -1.707 174.545 176.300 -0.080 0.000 1.077 289 R CA -1.562 54.484 56.100 -0.090 0.000 1.034 289 R CB -0.248 30.024 30.300 -0.047 0.000 0.993 289 R HN 0.026 nan 8.270 nan 0.000 0.459 290 P HA -0.100 nan 4.420 nan 0.000 0.223 290 P C 0.686 177.990 177.300 0.007 0.000 1.144 290 P CA 1.015 64.096 63.100 -0.032 0.000 0.783 290 P CB 0.295 31.979 31.700 -0.028 0.000 0.771 291 G N -1.931 106.873 108.800 0.006 0.000 3.702 291 G HA2 0.434 4.394 3.960 -0.000 0.000 0.288 291 G HA3 0.434 4.394 3.960 -0.000 0.000 0.288 291 G C 0.536 175.458 174.900 0.037 0.000 1.193 291 G CA 0.277 45.393 45.100 0.027 0.000 0.952 291 G HN 0.358 nan 8.290 nan 0.000 0.544 292 S N -1.031 114.695 115.700 0.043 0.000 2.730 292 S HA 0.837 5.306 4.470 -0.000 0.000 0.284 292 S C 0.092 174.754 174.600 0.104 0.000 1.153 292 S CA 0.070 58.305 58.200 0.058 0.000 0.995 292 S CB 0.590 63.807 63.200 0.029 0.000 1.058 292 S HN 1.081 nan 8.310 nan 0.000 0.552 293 H N -0.271 118.863 119.070 0.106 0.000 2.834 293 H HA 0.784 5.340 4.556 -0.000 0.000 0.369 293 H C -0.483 174.923 175.328 0.130 0.000 1.174 293 H CA -0.788 55.325 56.048 0.107 0.000 1.165 293 H CB 0.370 30.168 29.762 0.060 0.000 1.820 293 H HN 0.792 nan 8.280 nan 0.000 0.558 294 L N 2.274 123.549 121.223 0.086 0.000 2.514 294 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 294 L C 0.857 177.761 176.870 0.056 0.000 1.223 294 L CA 0.868 55.746 54.840 0.064 0.000 0.864 294 L CB 1.056 43.067 42.059 -0.081 0.000 1.118 294 L HN 1.085 nan 8.230 nan 0.000 0.494 295 T N 0.504 115.107 114.554 0.082 0.000 2.841 295 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 295 T C -0.583 174.126 174.700 0.016 0.000 1.166 295 T CA -0.778 61.350 62.100 0.045 0.000 1.007 295 T CB 1.926 70.838 68.868 0.073 0.000 1.253 295 T HN 0.404 nan 8.240 nan 0.000 0.511 296 V N -1.196 118.711 119.914 -0.011 0.000 2.864 296 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 296 V C -0.320 175.758 176.094 -0.028 0.000 1.073 296 V CA -0.842 61.443 62.300 -0.024 0.000 0.956 296 V CB 1.687 33.488 31.823 -0.036 0.000 1.023 296 V HN 1.067 nan 8.190 nan 0.000 0.435 297 S N 3.236 118.914 115.700 -0.037 0.000 2.565 297 S HA 0.823 5.292 4.470 -0.000 0.000 0.290 297 S C -0.435 174.152 174.600 -0.022 0.000 1.150 297 S CA -0.497 57.681 58.200 -0.037 0.000 1.058 297 S CB 1.120 64.284 63.200 -0.060 0.000 1.032 297 S HN 0.696 nan 8.310 nan 0.000 0.510 298 I N 1.571 122.131 120.570 -0.016 0.000 2.534 298 I HA 0.462 4.631 4.170 -0.000 0.000 0.288 298 I C 0.273 176.388 176.117 -0.002 0.000 1.077 298 I CA -0.635 60.660 61.300 -0.009 0.000 1.051 298 I CB 2.106 40.100 38.000 -0.010 0.000 1.234 298 I HN 0.727 nan 8.210 nan 0.000 0.425 299 G N 5.224 114.025 108.800 0.000 0.000 2.356 299 G HA2 0.645 4.605 3.960 -0.000 0.000 0.322 299 G HA3 0.645 4.605 3.960 -0.000 0.000 0.322 299 G C -0.928 173.979 174.900 0.011 0.000 1.125 299 G CA -0.368 44.739 45.100 0.010 0.000 0.885 299 G HN 0.313 nan 8.290 nan 0.000 0.467 300 V N 1.351 121.276 119.914 0.019 0.000 2.555 300 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 300 V C 0.058 176.172 176.094 0.032 0.000 1.038 300 V CA -0.656 61.659 62.300 0.024 0.000 0.887 300 V CB 1.637 33.473 31.823 0.022 0.000 0.991 300 V HN 1.099 nan 8.190 nan 0.000 0.434 301 S N 1.956 117.682 115.700 0.043 0.000 2.564 301 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 301 S C -0.667 173.972 174.600 0.065 0.000 1.124 301 S CA -0.526 57.706 58.200 0.053 0.000 0.869 301 S CB 2.273 65.509 63.200 0.060 0.000 1.105 301 S HN 1.083 nan 8.310 nan 0.000 0.472 302 T N 1.121 115.713 114.554 0.064 0.000 2.923 302 T HA 0.718 5.067 4.350 -0.000 0.000 0.311 302 T C -1.626 173.116 174.700 0.070 0.000 1.183 302 T CA -0.692 61.448 62.100 0.066 0.000 1.020 302 T CB 1.042 69.934 68.868 0.041 0.000 1.165 302 T HN 0.784 nan 8.240 nan 0.000 0.482 303 L N 2.590 123.856 121.223 0.071 0.000 2.466 303 L HA 0.648 4.987 4.340 -0.000 0.000 0.258 303 L C -0.907 175.931 176.870 -0.054 0.000 0.973 303 L CA -1.360 53.513 54.840 0.054 0.000 0.826 303 L CB 2.686 44.851 42.059 0.176 0.000 1.372 303 L HN 0.506 nan 8.230 nan 0.000 0.409 304 V N 2.575 122.438 119.914 -0.085 0.000 2.364 304 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 304 V C -2.020 173.917 176.094 -0.261 0.000 1.036 304 V CA -1.469 60.727 62.300 -0.173 0.000 0.880 304 V CB 1.059 32.815 31.823 -0.111 0.000 0.991 304 V HN 0.556 nan 8.190 nan 0.000 0.460 305 P HA 0.365 nan 4.420 nan 0.000 0.270 305 P C 0.963 178.101 177.300 -0.269 0.000 1.223 305 P CA 0.854 63.521 63.100 -0.721 0.000 0.785 305 P CB 0.754 31.568 31.700 -1.476 0.000 0.923 306 G N -0.088 108.676 108.800 -0.060 0.000 2.336 306 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.194 306 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.194 306 G C 0.536 175.462 174.900 0.044 0.000 0.999 306 G CA -0.210 44.888 45.100 -0.004 0.000 0.669 306 G HN 0.869 nan 8.290 nan 0.000 0.482 307 G N 0.896 109.734 108.800 0.064 0.000 2.442 307 G HA2 0.594 4.554 3.960 -0.000 0.000 0.249 307 G HA3 0.594 4.554 3.960 -0.000 0.000 0.249 307 G C 0.892 175.843 174.900 0.086 0.000 1.263 307 G CA 0.616 45.755 45.100 0.066 0.000 0.846 307 G HN 1.273 nan 8.290 nan 0.000 0.555 308 G N -0.297 108.537 108.800 0.056 0.000 2.178 308 G HA2 0.487 4.447 3.960 -0.000 0.000 0.244 308 G HA3 0.487 4.447 3.960 -0.000 0.000 0.244 308 G C 1.332 176.262 174.900 0.051 0.000 1.213 308 G CA 0.709 45.838 45.100 0.049 0.000 0.912 308 G HN 2.001 nan 8.290 nan 0.000 0.474 309 G N 1.355 110.183 108.800 0.046 0.000 2.168 309 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.263 309 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.263 309 G C 0.393 175.306 174.900 0.021 0.000 0.977 309 G CA 0.764 45.877 45.100 0.023 0.000 0.659 309 G HN 0.884 nan 8.290 nan 0.000 0.533 310 Q N 0.368 120.217 119.800 0.082 0.000 2.245 310 Q HA 0.643 4.983 4.340 -0.000 0.000 0.256 310 Q C 0.381 176.410 176.000 0.048 0.000 0.942 310 Q CA 0.194 56.056 55.803 0.098 0.000 0.896 310 Q CB 1.831 30.711 28.738 0.236 0.000 1.272 310 Q HN 0.565 nan 8.270 nan 0.000 0.442 311 T N -2.536 111.796 114.554 -0.370 0.000 2.812 311 T HA 0.346 4.696 4.350 -0.000 0.000 0.294 311 T C 0.479 174.182 174.700 -1.661 0.000 1.159 311 T CA -0.835 60.665 62.100 -1.000 0.000 1.008 311 T CB 0.238 68.724 68.868 -0.637 0.000 1.289 311 T HN 0.580 nan 8.240 nan 0.000 0.514 312 F N 0.298 119.116 119.950 -1.886 0.000 2.307 312 F HA 0.166 4.693 4.527 -0.000 0.000 0.301 312 F C 2.202 177.729 175.800 -0.455 0.000 1.076 312 F CA 0.500 57.909 58.000 -0.985 0.000 1.383 312 F CB -0.526 38.169 39.000 -0.507 0.000 1.055 312 F HN 0.427 nan 8.300 nan 0.000 0.526 313 R N 0.781 120.519 120.500 -1.271 0.000 2.092 313 R HA -0.048 4.291 4.340 -0.000 0.000 0.231 313 R C 2.386 178.444 176.300 -0.402 0.000 1.119 313 R CA 1.199 56.795 56.100 -0.840 0.000 0.970 313 R CB -0.845 28.989 30.300 -0.776 0.000 0.864 313 R HN 0.399 nan 8.270 nan 0.000 0.440 314 V N 0.227 119.917 119.914 -0.373 0.000 2.667 314 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 314 V C 1.804 177.840 176.094 -0.096 0.000 1.065 314 V CA 1.284 63.472 62.300 -0.188 0.000 1.083 314 V CB -0.183 31.558 31.823 -0.137 0.000 0.692 314 V HN 0.324 nan 8.190 nan 0.000 0.468 315 L N 0.210 121.379 121.223 -0.090 0.000 2.046 315 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 315 L C 2.161 179.056 176.870 0.043 0.000 1.077 315 L CA 2.262 57.139 54.840 0.061 0.000 0.747 315 L CB -0.473 41.705 42.059 0.199 0.000 0.896 315 L HN 0.325 nan 8.230 nan 0.000 0.432 316 I N -0.644 119.932 120.570 0.011 0.000 2.179 316 I HA -0.295 3.874 4.170 -0.000 0.000 0.242 316 I C 2.382 178.493 176.117 -0.010 0.000 1.088 316 I CA 1.533 62.848 61.300 0.024 0.000 1.357 316 I CB -0.497 37.537 38.000 0.056 0.000 1.051 316 I HN 0.331 nan 8.210 nan 0.000 0.409 317 E N 0.642 120.821 120.200 -0.036 0.000 2.097 317 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 317 E C 2.283 178.872 176.600 -0.018 0.000 1.000 317 E CA 1.498 57.878 56.400 -0.034 0.000 0.804 317 E CB -0.185 29.480 29.700 -0.058 0.000 0.740 317 E HN 0.495 nan 8.360 nan 0.000 0.454 318 M N 0.281 119.877 119.600 -0.006 0.000 2.117 318 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 318 M C 2.522 178.832 176.300 0.017 0.000 1.065 318 M CA 1.486 56.791 55.300 0.010 0.000 1.114 318 M CB -0.225 32.391 32.600 0.026 0.000 1.361 318 M HN 0.136 nan 8.290 nan 0.000 0.408 319 A N 0.150 122.980 122.820 0.018 0.000 1.930 319 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 319 A C 1.679 179.267 177.584 0.007 0.000 1.175 319 A CA 1.874 53.919 52.037 0.014 0.000 0.627 319 A CB -0.634 18.372 19.000 0.010 0.000 0.815 319 A HN 0.356 nan 8.150 nan 0.000 0.443 320 D N -0.375 120.025 120.400 -0.000 0.000 2.117 320 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 320 D C 2.201 178.529 176.300 0.047 0.000 0.987 320 D CA 1.332 55.342 54.000 0.017 0.000 0.829 320 D CB -0.389 40.419 40.800 0.012 0.000 0.961 320 D HN 0.577 nan 8.370 nan 0.000 0.460 321 Q N 0.166 119.980 119.800 0.023 0.000 2.045 321 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 321 Q C 2.212 178.261 176.000 0.082 0.000 0.991 321 Q CA 1.711 57.531 55.803 0.028 0.000 0.851 321 Q CB -0.219 28.519 28.738 -0.000 0.000 0.911 321 Q HN 0.252 nan 8.270 nan 0.000 0.418 322 A N 0.625 123.479 122.820 0.056 0.000 1.972 322 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 322 A C 2.007 179.629 177.584 0.064 0.000 1.169 322 A CA 1.170 53.240 52.037 0.056 0.000 0.635 322 A CB -0.558 18.464 19.000 0.036 0.000 0.810 322 A HN 0.358 nan 8.150 nan 0.000 0.446 323 L N -1.749 119.513 121.223 0.064 0.000 2.046 323 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 323 L C 2.217 179.131 176.870 0.073 0.000 1.077 323 L CA 2.155 57.025 54.840 0.050 0.000 0.747 323 L CB -1.001 41.082 42.059 0.038 0.000 0.896 323 L HN 0.493 nan 8.230 nan 0.000 0.432 324 Y N 0.396 120.689 120.300 -0.011 0.000 2.081 324 Y HA -0.363 4.187 4.550 -0.001 0.000 0.280 324 Y C 2.658 178.554 175.900 -0.006 0.000 1.163 324 Y CA 2.393 60.488 58.100 -0.008 0.000 1.135 324 Y CB -0.297 38.161 38.460 -0.004 0.000 0.970 324 Y HN 0.381 nan 8.280 nan 0.000 0.498 325 Q N -0.394 119.503 119.800 0.162 0.000 2.029 325 Q HA -0.308 4.032 4.340 -0.000 0.000 0.209 325 Q C 2.534 178.531 176.000 -0.004 0.000 0.999 325 Q CA 1.819 57.668 55.803 0.076 0.000 0.857 325 Q CB -0.650 28.133 28.738 0.075 0.000 0.926 325 Q HN 0.607 nan 8.270 nan 0.000 0.415 326 A N 1.549 124.367 122.820 -0.004 0.000 1.884 326 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 326 A C 1.998 179.544 177.584 -0.064 0.000 1.197 326 A CA 2.066 54.088 52.037 -0.025 0.000 0.637 326 A CB -0.531 18.459 19.000 -0.017 0.000 0.827 326 A HN 0.254 nan 8.150 nan 0.000 0.450 327 K N -0.842 119.493 120.400 -0.109 0.000 2.057 327 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 327 K C 1.333 177.830 176.600 -0.172 0.000 1.049 327 K CA 1.515 57.704 56.287 -0.162 0.000 0.931 327 K CB -0.234 32.132 32.500 -0.223 0.000 0.714 327 K HN 0.408 nan 8.250 nan 0.000 0.440 328 N N 0.744 119.318 118.700 -0.209 0.000 2.467 328 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 328 N C 0.207 175.674 175.510 -0.072 0.000 1.106 328 N CA 0.590 53.537 53.050 -0.170 0.000 0.892 328 N CB 0.070 38.424 38.487 -0.222 0.000 0.969 328 N HN 0.260 nan 8.380 nan 0.000 0.454 329 N N -0.462 118.207 118.700 -0.051 0.000 2.251 329 N HA 0.182 4.922 4.740 -0.000 0.000 0.217 329 N C 0.409 175.912 175.510 -0.011 0.000 1.124 329 N CA 0.146 53.184 53.050 -0.019 0.000 0.843 329 N CB 0.777 39.259 38.487 -0.008 0.000 1.024 329 N HN 0.162 nan 8.380 nan 0.000 0.501 330 G N 1.599 110.388 108.800 -0.018 0.000 2.168 330 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 330 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 330 G C 0.158 175.063 174.900 0.008 0.000 0.997 330 G CA -0.337 44.769 45.100 0.009 0.000 0.658 330 G HN 0.344 nan 8.290 nan 0.000 0.513 331 R N -1.667 118.810 120.500 -0.038 0.000 3.847 331 R HA -0.239 4.101 4.340 -0.000 0.000 0.489 331 R C 0.677 176.967 176.300 -0.016 0.000 0.241 331 R CA 0.825 56.888 56.100 -0.062 0.000 1.532 331 R CB -1.136 29.082 30.300 -0.138 0.000 1.049 331 R HN 1.483 nan 8.270 nan 0.000 0.543 332 N N 1.065 119.756 118.700 -0.017 0.000 2.699 332 N HA -0.238 4.502 4.740 -0.000 0.000 0.256 332 N C -1.168 174.344 175.510 0.003 0.000 0.993 332 N CA 2.176 55.230 53.050 0.008 0.000 0.759 332 N CB -0.464 38.048 38.487 0.043 0.000 0.906 332 N HN 0.497 nan 8.380 nan 0.000 0.541 333 Q N -2.873 116.922 119.800 -0.008 0.000 2.738 333 Q HA 0.573 4.913 4.340 -0.000 0.000 0.301 333 Q C -1.506 174.490 176.000 -0.007 0.000 0.901 333 Q CA -1.153 54.647 55.803 -0.005 0.000 0.756 333 Q CB 0.886 29.623 28.738 -0.002 0.000 1.463 333 Q HN -0.047 nan 8.270 nan 0.000 0.432 334 V N 0.951 120.863 119.914 -0.003 0.000 2.370 334 V HA 0.672 4.792 4.120 -0.000 0.000 0.283 334 V C 0.275 176.372 176.094 0.005 0.000 1.023 334 V CA 0.024 62.324 62.300 -0.000 0.000 0.857 334 V CB 1.069 32.892 31.823 0.001 0.000 0.985 334 V HN 0.778 nan 8.190 nan 0.000 0.443 335 G N 4.798 113.602 108.800 0.008 0.000 2.367 335 G HA2 0.688 4.647 3.960 -0.000 0.000 0.314 335 G HA3 0.688 4.647 3.960 -0.000 0.000 0.314 335 G C -0.889 174.023 174.900 0.020 0.000 1.130 335 G CA -0.573 44.537 45.100 0.016 0.000 0.864 335 G HN 0.583 nan 8.290 nan 0.000 0.486 336 L N 1.468 122.704 121.223 0.022 0.000 2.334 336 L HA 0.666 5.005 4.340 -0.000 0.000 0.273 336 L C 1.193 178.078 176.870 0.026 0.000 1.013 336 L CA -1.081 53.772 54.840 0.022 0.000 0.816 336 L CB 1.743 43.813 42.059 0.018 0.000 1.278 336 L HN 0.673 nan 8.230 nan 0.000 0.431 337 M N 0.549 120.165 119.600 0.026 0.000 2.250 337 M HA 0.476 4.956 4.480 -0.000 0.000 0.325 337 M C 0.491 176.805 176.300 0.023 0.000 1.084 337 M CA 0.055 55.371 55.300 0.027 0.000 1.161 337 M CB -0.739 31.878 32.600 0.029 0.000 1.481 337 M HN 0.776 nan 8.290 nan 0.000 0.449 338 E N 1.533 121.746 120.200 0.021 0.000 2.105 338 E HA 0.536 4.886 4.350 -0.000 0.000 0.285 338 E C 0.256 176.867 176.600 0.017 0.000 1.055 338 E CA 0.019 56.430 56.400 0.018 0.000 0.843 338 E CB -0.730 28.980 29.700 0.016 0.000 1.067 338 E HN 1.783 nan 8.360 nan 0.000 0.398 339 Q N 0.000 119.810 119.800 0.016 0.000 2.315 339 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 339 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 339 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 339 Q HN 0.000 nan 8.270 nan 0.000 0.481