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 2wxv_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.302 177.300 0.003 0.000 1.155 176 P CA 0.000 63.108 63.100 0.013 0.000 0.800 176 P CB 0.000 31.753 31.700 0.088 0.000 0.726 177 D N -1.054 119.333 120.400 -0.022 0.000 2.431 177 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 177 D C 0.294 176.431 176.300 -0.271 0.000 1.030 177 D CA 0.758 54.642 54.000 -0.194 0.000 0.897 177 D CB 0.398 40.987 40.800 -0.351 0.000 1.058 177 D HN 0.431 nan 8.370 nan 0.000 0.500 178 Y N -0.124 120.218 120.300 0.070 0.000 2.468 178 Y HA 0.139 4.689 4.550 -0.000 0.000 0.268 178 Y C 1.717 177.672 175.900 0.091 0.000 1.177 178 Y CA -0.106 58.030 58.100 0.060 0.000 1.265 178 Y CB -0.296 38.182 38.460 0.030 0.000 1.103 178 Y HN 0.093 nan 8.280 nan 0.000 0.522 179 H N 0.809 119.953 119.070 0.124 0.000 2.353 179 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 179 H C 2.206 177.613 175.328 0.133 0.000 1.103 179 H CA 2.371 58.487 56.048 0.113 0.000 1.293 179 H CB 0.274 30.082 29.762 0.077 0.000 1.372 179 H HN 0.445 nan 8.280 nan 0.000 0.501 180 E N -0.487 119.797 120.200 0.139 0.000 2.076 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 180 E C 1.489 178.156 176.600 0.111 0.000 0.979 180 E CA 0.988 57.448 56.400 0.100 0.000 0.807 180 E CB 0.104 29.874 29.700 0.118 0.000 0.761 180 E HN 0.559 nan 8.360 nan 0.000 0.454 181 D N 0.804 121.277 120.400 0.121 0.000 2.149 181 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 181 D C 2.035 178.408 176.300 0.121 0.000 0.990 181 D CA 0.989 55.063 54.000 0.124 0.000 0.839 181 D CB -0.151 40.738 40.800 0.149 0.000 0.948 181 D HN 0.342 nan 8.370 nan 0.000 0.460 182 I N 0.272 120.902 120.570 0.101 0.000 2.252 182 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 182 I C 2.500 178.636 176.117 0.032 0.000 1.102 182 I CA 0.837 62.183 61.300 0.076 0.000 1.385 182 I CB -0.403 37.612 38.000 0.025 0.000 1.064 182 I HN 0.154 nan 8.210 nan 0.000 0.414 183 H N 1.301 120.311 119.070 -0.101 0.000 2.321 183 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 183 H C 2.133 177.482 175.328 0.035 0.000 1.087 183 H CA 2.193 58.185 56.048 -0.093 0.000 1.319 183 H CB 0.110 29.805 29.762 -0.111 0.000 1.379 183 H HN 0.197 nan 8.280 nan 0.000 0.501 184 T N 0.471 115.080 114.554 0.092 0.000 2.737 184 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 184 T C 1.705 176.448 174.700 0.071 0.000 1.040 184 T CA 1.650 63.795 62.100 0.076 0.000 1.142 184 T CB -0.610 68.331 68.868 0.122 0.000 0.861 184 T HN 0.424 nan 8.240 nan 0.000 0.456 185 Y N 1.237 121.512 120.300 -0.041 0.000 2.286 185 Y HA 0.161 4.711 4.550 -0.000 0.000 0.293 185 Y C 1.903 177.770 175.900 -0.055 0.000 1.124 185 Y CA 0.587 58.665 58.100 -0.036 0.000 1.178 185 Y CB -0.409 38.032 38.460 -0.030 0.000 1.010 185 Y HN 0.127 nan 8.280 nan 0.000 0.536 186 L N -0.442 120.664 121.223 -0.196 0.000 2.141 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 186 L C 2.521 179.348 176.870 -0.071 0.000 1.094 186 L CA 0.841 55.505 54.840 -0.292 0.000 0.763 186 L CB -0.435 41.311 42.059 -0.523 0.000 0.908 186 L HN 0.033 nan 8.230 nan 0.000 0.437 187 R N 0.490 120.980 120.500 -0.017 0.000 2.120 187 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 187 R C 1.970 178.265 176.300 -0.008 0.000 1.123 187 R CA 1.154 57.284 56.100 0.050 0.000 0.975 187 R CB -0.322 29.942 30.300 -0.060 0.000 0.866 187 R HN 0.543 nan 8.270 nan 0.000 0.446 188 E N -0.425 119.734 120.200 -0.068 0.000 2.158 188 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 188 E C 1.849 178.378 176.600 -0.117 0.000 0.982 188 E CA 0.571 56.930 56.400 -0.068 0.000 0.823 188 E CB 0.045 29.719 29.700 -0.044 0.000 0.766 188 E HN 0.080 nan 8.360 nan 0.000 0.468 189 M N 0.893 120.352 119.600 -0.235 0.000 2.349 189 M HA -0.087 4.393 4.480 -0.000 0.000 0.266 189 M C 2.068 178.314 176.300 -0.090 0.000 1.076 189 M CA 1.276 56.438 55.300 -0.230 0.000 1.126 189 M CB -0.618 31.737 32.600 -0.407 0.000 1.392 189 M HN 0.160 nan 8.290 nan 0.000 0.440 190 E N -0.196 119.988 120.200 -0.026 0.000 2.208 190 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 190 E C 1.806 178.420 176.600 0.024 0.000 0.988 190 E CA 1.038 57.462 56.400 0.040 0.000 0.828 190 E CB -0.508 29.270 29.700 0.130 0.000 0.763 190 E HN 0.221 nan 8.360 nan 0.000 0.478 191 V N 1.660 121.580 119.914 0.009 0.000 2.358 191 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 191 V C 2.273 178.369 176.094 0.003 0.000 1.047 191 V CA 2.190 64.496 62.300 0.010 0.000 1.035 191 V CB -0.467 31.361 31.823 0.008 0.000 0.658 191 V HN 0.251 nan 8.190 nan 0.000 0.452 192 K N -0.707 119.687 120.400 -0.010 0.000 2.031 192 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 192 K C 1.904 178.502 176.600 -0.004 0.000 1.049 192 K CA 1.608 57.889 56.287 -0.009 0.000 0.939 192 K CB -0.450 32.038 32.500 -0.019 0.000 0.717 192 K HN 0.356 nan 8.250 nan 0.000 0.438 193 C N 2.314 121.611 119.300 -0.006 0.000 2.526 193 C HA 0.050 4.510 4.460 -0.000 0.000 0.286 193 C C 0.866 175.871 174.990 0.025 0.000 1.416 193 C CA -0.401 58.622 59.018 0.007 0.000 1.671 193 C CB -1.647 26.096 27.740 0.005 0.000 1.650 193 C HN 0.238 nan 8.230 nan 0.000 0.590 194 K N 2.557 122.972 120.400 0.025 0.000 2.276 194 K HA 0.241 4.561 4.320 -0.000 0.000 0.285 194 K C -1.983 174.640 176.600 0.039 0.000 1.062 194 K CA -0.944 55.365 56.287 0.037 0.000 0.918 194 K CB 0.747 33.266 32.500 0.031 0.000 1.055 194 K HN 0.144 nan 8.250 nan 0.000 0.477 195 P HA 0.040 nan 4.420 nan 0.000 0.273 195 P C -1.063 176.291 177.300 0.090 0.000 1.250 195 P CA -0.239 62.900 63.100 0.065 0.000 0.793 195 P CB 0.556 32.316 31.700 0.100 0.000 1.011 196 K N 0.547 121.010 120.400 0.106 0.000 2.412 196 K HA 0.086 4.406 4.320 -0.000 0.000 0.284 196 K C 1.327 178.036 176.600 0.181 0.000 1.046 196 K CA -0.309 56.052 56.287 0.124 0.000 0.999 196 K CB 0.412 32.983 32.500 0.118 0.000 0.941 196 K HN 0.130 nan 8.250 nan 0.000 0.474 197 V N 2.608 122.568 119.914 0.076 0.000 2.407 197 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 197 V C 1.632 177.712 176.094 -0.023 0.000 1.055 197 V CA 2.215 64.528 62.300 0.021 0.000 1.049 197 V CB -0.253 31.551 31.823 -0.032 0.000 0.662 197 V HN 0.997 nan 8.190 nan 0.000 0.455 198 G N -1.314 107.484 108.800 -0.003 0.000 3.702 198 G HA2 0.058 4.018 3.960 -0.000 0.000 0.288 198 G HA3 0.058 4.018 3.960 -0.000 0.000 0.288 198 G C 0.854 175.745 174.900 -0.014 0.000 1.193 198 G CA 0.174 45.249 45.100 -0.043 0.000 0.952 198 G HN 0.661 nan 8.290 nan 0.000 0.544 199 Y N -1.140 119.152 120.300 -0.012 0.000 2.439 199 Y HA 0.156 4.706 4.550 -0.000 0.000 0.292 199 Y C 2.106 178.005 175.900 -0.002 0.000 1.130 199 Y CA 0.786 58.881 58.100 -0.008 0.000 1.254 199 Y CB -0.101 38.357 38.460 -0.002 0.000 1.000 199 Y HN 0.195 nan 8.280 nan 0.000 0.554 200 M N 1.165 120.508 119.600 -0.428 0.000 2.349 200 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 200 M C 1.714 177.965 176.300 -0.083 0.000 1.076 200 M CA 1.383 56.515 55.300 -0.281 0.000 1.126 200 M CB -0.283 32.069 32.600 -0.413 0.000 1.392 200 M HN 0.180 nan 8.290 nan 0.000 0.440 201 K N 0.101 120.453 120.400 -0.080 0.000 2.009 201 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 201 K C 1.519 178.119 176.600 -0.000 0.000 1.049 201 K CA 1.550 57.815 56.287 -0.037 0.000 0.929 201 K CB -0.385 32.091 32.500 -0.039 0.000 0.714 201 K HN 0.378 nan 8.250 nan 0.000 0.440 202 K N 1.245 121.660 120.400 0.025 0.000 2.589 202 K HA -0.065 4.255 4.320 -0.000 0.000 0.192 202 K C 0.486 177.118 176.600 0.054 0.000 1.029 202 K CA 0.221 56.531 56.287 0.037 0.000 1.031 202 K CB 0.045 32.572 32.500 0.046 0.000 0.821 202 K HN 0.087 nan 8.250 nan 0.000 0.502 203 Q N 1.142 120.983 119.800 0.068 0.000 2.314 203 Q HA 0.110 4.450 4.340 -0.000 0.000 0.259 203 Q C -1.784 174.245 176.000 0.048 0.000 0.951 203 Q CA -2.086 53.765 55.803 0.080 0.000 0.909 203 Q CB 1.331 30.153 28.738 0.140 0.000 1.236 203 Q HN -0.139 nan 8.270 nan 0.000 0.444 204 P HA -0.080 nan 4.420 nan 0.000 0.217 204 P C -0.127 177.188 177.300 0.025 0.000 1.151 204 P CA 1.180 64.295 63.100 0.025 0.000 0.828 204 P CB 0.564 32.276 31.700 0.020 0.000 0.788 205 D N -1.055 119.366 120.400 0.034 0.000 2.489 205 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 205 D C 0.836 177.158 176.300 0.037 0.000 1.114 205 D CA -0.164 53.854 54.000 0.031 0.000 0.842 205 D CB 0.432 41.251 40.800 0.032 0.000 1.133 205 D HN 0.175 nan 8.370 nan 0.000 0.506 206 I N -2.320 118.281 120.570 0.051 0.000 2.910 206 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 206 I C -0.353 175.791 176.117 0.046 0.000 1.043 206 I CA -0.639 60.695 61.300 0.055 0.000 1.053 206 I CB 2.219 40.269 38.000 0.084 0.000 1.242 206 I HN -0.227 nan 8.210 nan 0.000 0.452 207 T N 0.921 115.498 114.554 0.037 0.000 2.883 207 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 207 T C 0.536 175.245 174.700 0.015 0.000 1.117 207 T CA -0.597 61.511 62.100 0.014 0.000 1.006 207 T CB 1.658 70.530 68.868 0.007 0.000 1.191 207 T HN 0.827 nan 8.240 nan 0.000 0.508 208 N N 0.689 119.381 118.700 -0.012 0.000 2.192 208 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 208 N C 1.734 177.262 175.510 0.031 0.000 1.013 208 N CA 1.437 54.483 53.050 -0.005 0.000 0.863 208 N CB 0.029 38.500 38.487 -0.028 0.000 0.990 208 N HN 0.405 nan 8.380 nan 0.000 0.430 209 S N 0.573 116.289 115.700 0.027 0.000 2.387 209 S HA -0.005 4.465 4.470 -0.000 0.000 0.226 209 S C 1.878 176.510 174.600 0.053 0.000 1.026 209 S CA 0.842 59.066 58.200 0.039 0.000 0.972 209 S CB -0.033 63.179 63.200 0.019 0.000 0.814 209 S HN 0.300 nan 8.310 nan 0.000 0.477 210 M N 0.904 120.532 119.600 0.046 0.000 2.175 210 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 210 M C 2.388 178.732 176.300 0.075 0.000 1.063 210 M CA 1.169 56.501 55.300 0.052 0.000 1.119 210 M CB -0.329 32.299 32.600 0.045 0.000 1.377 210 M HN 0.193 nan 8.290 nan 0.000 0.415 211 R N 0.892 121.442 120.500 0.084 0.000 2.075 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 211 R C 2.200 178.565 176.300 0.109 0.000 1.126 211 R CA 1.591 57.755 56.100 0.106 0.000 0.963 211 R CB -0.285 30.082 30.300 0.111 0.000 0.858 211 R HN 0.334 nan 8.270 nan 0.000 0.435 212 A N 1.436 124.317 122.820 0.102 0.000 1.892 212 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 212 A C 2.184 179.845 177.584 0.130 0.000 1.188 212 A CA 1.659 53.767 52.037 0.119 0.000 0.631 212 A CB -0.586 18.504 19.000 0.149 0.000 0.822 212 A HN 0.400 nan 8.150 nan 0.000 0.447 213 I N -0.938 119.704 120.570 0.120 0.000 2.361 213 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 213 I C 2.424 178.645 176.117 0.172 0.000 1.133 213 I CA 1.154 62.531 61.300 0.127 0.000 1.413 213 I CB -0.253 37.796 38.000 0.081 0.000 1.073 213 I HN 0.428 nan 8.210 nan 0.000 0.424 214 L N 0.387 121.709 121.223 0.164 0.000 2.044 214 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 214 L C 2.374 179.421 176.870 0.295 0.000 1.075 214 L CA 1.710 56.693 54.840 0.239 0.000 0.747 214 L CB -0.385 41.781 42.059 0.179 0.000 0.903 214 L HN -0.070 nan 8.230 nan 0.000 0.435 215 V N 0.063 120.086 119.914 0.182 0.000 2.295 215 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 215 V C 2.313 178.474 176.094 0.112 0.000 1.049 215 V CA 2.067 64.440 62.300 0.121 0.000 1.024 215 V CB -0.888 30.970 31.823 0.058 0.000 0.648 215 V HN 0.603 nan 8.190 nan 0.000 0.447 216 D N -1.290 119.185 120.400 0.125 0.000 2.182 216 D HA -0.284 4.356 4.640 -0.000 0.000 0.201 216 D C 1.879 178.278 176.300 0.164 0.000 0.986 216 D CA 1.519 55.588 54.000 0.115 0.000 0.847 216 D CB -0.204 40.670 40.800 0.124 0.000 0.942 216 D HN 0.577 nan 8.370 nan 0.000 0.467 217 W N 0.652 121.983 121.300 0.052 0.000 2.388 217 W HA -0.024 4.636 4.660 -0.000 0.000 0.294 217 W C 1.583 178.145 176.519 0.071 0.000 1.212 217 W CA 0.960 58.342 57.345 0.061 0.000 1.271 217 W CB -0.277 29.222 29.460 0.066 0.000 1.126 217 W HN 0.025 nan 8.180 nan 0.000 0.535 218 L N -0.382 120.810 121.223 -0.052 0.000 2.093 218 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 218 L C 2.334 179.091 176.870 -0.189 0.000 1.085 218 L CA 1.043 55.736 54.840 -0.245 0.000 0.755 218 L CB -1.219 40.820 42.059 -0.034 0.000 0.904 218 L HN -0.181 nan 8.230 nan 0.000 0.435 219 V N 0.063 119.927 119.914 -0.084 0.000 2.282 219 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 219 V C 2.436 178.485 176.094 -0.074 0.000 1.057 219 V CA 2.085 64.356 62.300 -0.049 0.000 1.032 219 V CB -0.483 31.339 31.823 -0.001 0.000 0.645 219 V HN 0.476 nan 8.190 nan 0.000 0.447 220 E N -0.344 119.792 120.200 -0.107 0.000 2.058 220 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 220 E C 2.189 178.678 176.600 -0.185 0.000 0.997 220 E CA 1.794 58.123 56.400 -0.119 0.000 0.801 220 E CB -0.141 29.501 29.700 -0.098 0.000 0.746 220 E HN 0.474 nan 8.360 nan 0.000 0.450 221 V N 0.225 119.940 119.914 -0.332 0.000 2.490 221 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 221 V C 2.251 178.298 176.094 -0.078 0.000 1.061 221 V CA 1.851 63.992 62.300 -0.265 0.000 1.064 221 V CB -0.781 30.767 31.823 -0.459 0.000 0.670 221 V HN 0.429 nan 8.190 nan 0.000 0.461 222 G N -0.644 108.111 108.800 -0.076 0.000 2.421 222 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 222 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 222 G C 1.484 176.380 174.900 -0.007 0.000 1.143 222 G CA 0.362 45.459 45.100 -0.006 0.000 0.784 222 G HN 0.462 nan 8.290 nan 0.000 0.541 223 E N 0.630 120.808 120.200 -0.037 0.000 2.072 223 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 223 E C 2.322 178.868 176.600 -0.089 0.000 0.985 223 E CA 1.192 57.567 56.400 -0.043 0.000 0.801 223 E CB -0.223 29.455 29.700 -0.037 0.000 0.750 223 E HN 0.540 nan 8.360 nan 0.000 0.452 224 E N 0.168 120.278 120.200 -0.151 0.000 2.077 224 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 224 E C 1.160 177.507 176.600 -0.422 0.000 0.989 224 E CA 1.263 57.480 56.400 -0.306 0.000 0.800 224 E CB -0.302 29.148 29.700 -0.417 0.000 0.746 224 E HN 0.347 nan 8.360 nan 0.000 0.452 225 Y N -0.403 119.835 120.300 -0.103 0.000 2.485 225 Y HA 0.296 4.846 4.550 -0.000 0.000 0.260 225 Y C 0.027 175.876 175.900 -0.084 0.000 1.173 225 Y CA -0.227 57.807 58.100 -0.109 0.000 1.252 225 Y CB 0.605 38.966 38.460 -0.165 0.000 1.123 225 Y HN -0.159 nan 8.280 nan 0.000 0.524 226 K N 0.450 120.865 120.400 0.025 0.000 3.125 226 K HA -0.166 4.154 4.320 -0.000 0.000 0.268 226 K C -0.938 175.671 176.600 0.016 0.000 1.078 226 K CA 0.351 56.640 56.287 0.004 0.000 0.775 226 K CB -1.998 30.493 32.500 -0.015 0.000 1.253 226 K HN 0.361 nan 8.250 nan 0.000 0.486 227 L N 0.643 121.890 121.223 0.039 0.000 2.439 227 L HA 0.255 4.595 4.340 -0.000 0.000 0.261 227 L C 1.328 178.225 176.870 0.045 0.000 1.153 227 L CA -0.922 53.942 54.840 0.041 0.000 0.808 227 L CB 0.554 42.651 42.059 0.064 0.000 1.126 227 L HN 0.120 nan 8.230 nan 0.000 0.460 228 Q N 0.830 120.658 119.800 0.047 0.000 2.443 228 Q HA 0.062 4.402 4.340 -0.000 0.000 0.232 228 Q C 0.427 176.485 176.000 0.096 0.000 1.026 228 Q CA -0.148 55.694 55.803 0.064 0.000 0.924 228 Q CB 0.462 29.232 28.738 0.052 0.000 1.256 228 Q HN 0.468 nan 8.270 nan 0.000 0.519 229 N N 0.965 119.741 118.700 0.126 0.000 2.300 229 N HA -0.141 4.599 4.740 -0.000 0.000 0.179 229 N C 1.383 177.019 175.510 0.210 0.000 1.016 229 N CA 0.684 53.845 53.050 0.185 0.000 0.876 229 N CB 0.079 38.697 38.487 0.218 0.000 0.979 229 N HN 0.518 nan 8.380 nan 0.000 0.432 230 E N 0.677 120.943 120.200 0.110 0.000 2.077 230 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 230 E C 1.484 178.147 176.600 0.105 0.000 0.989 230 E CA 1.450 57.896 56.400 0.075 0.000 0.800 230 E CB -0.518 29.210 29.700 0.047 0.000 0.746 230 E HN 0.217 nan 8.360 nan 0.000 0.452 231 T N 1.172 115.784 114.554 0.096 0.000 2.635 231 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 231 T C 1.759 176.479 174.700 0.034 0.000 1.040 231 T CA 1.529 63.674 62.100 0.075 0.000 1.156 231 T CB -0.533 68.385 68.868 0.084 0.000 0.863 231 T HN 0.206 nan 8.240 nan 0.000 0.430 232 L N 0.705 121.964 121.223 0.061 0.000 2.042 232 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 232 L C 2.388 179.229 176.870 -0.049 0.000 1.076 232 L CA 1.893 56.736 54.840 0.005 0.000 0.749 232 L CB -0.709 41.357 42.059 0.012 0.000 0.893 232 L HN 0.400 nan 8.230 nan 0.000 0.432 233 H N -0.828 118.205 119.070 -0.062 0.000 2.387 233 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 233 H C 2.295 177.521 175.328 -0.170 0.000 1.090 233 H CA 1.923 57.921 56.048 -0.083 0.000 1.332 233 H CB 0.051 29.783 29.762 -0.049 0.000 1.386 233 H HN 0.382 nan 8.280 nan 0.000 0.516 234 L N 0.143 121.291 121.223 -0.125 0.000 2.027 234 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 234 L C 2.978 179.316 176.870 -0.887 0.000 1.074 234 L CA 0.874 55.426 54.840 -0.479 0.000 0.745 234 L CB -0.464 41.338 42.059 -0.429 0.000 0.898 234 L HN 0.203 nan 8.230 nan 0.000 0.433 235 A N -0.450 122.034 122.820 -0.560 0.000 1.940 235 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 235 A C 2.316 179.764 177.584 -0.227 0.000 1.176 235 A CA 1.867 53.666 52.037 -0.397 0.000 0.631 235 A CB -0.821 18.098 19.000 -0.135 0.000 0.814 235 A HN 0.225 nan 8.150 nan 0.000 0.446 236 V N 1.204 121.015 119.914 -0.172 0.000 2.427 236 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 236 V C 2.542 178.611 176.094 -0.041 0.000 1.051 236 V CA 1.981 64.238 62.300 -0.072 0.000 1.048 236 V CB -0.909 30.866 31.823 -0.080 0.000 0.666 236 V HN 0.798 nan 8.190 nan 0.000 0.456 237 N N 0.050 118.687 118.700 -0.105 0.000 2.069 237 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 237 N C 1.963 177.537 175.510 0.107 0.000 1.031 237 N CA 1.922 54.963 53.050 -0.016 0.000 0.852 237 N CB -0.232 38.227 38.487 -0.047 0.000 1.018 237 N HN 0.467 nan 8.380 nan 0.000 0.423 238 Y N 1.448 121.736 120.300 -0.019 0.000 2.165 238 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 238 Y C 2.561 178.463 175.900 0.004 0.000 1.155 238 Y CA 0.316 58.399 58.100 -0.029 0.000 1.164 238 Y CB -0.892 37.525 38.460 -0.071 0.000 0.978 238 Y HN 0.065 nan 8.280 nan 0.000 0.513 239 I N -0.162 120.495 120.570 0.144 0.000 2.226 239 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 239 I C 1.938 178.114 176.117 0.098 0.000 1.100 239 I CA 1.579 62.939 61.300 0.100 0.000 1.374 239 I CB -0.318 37.728 38.000 0.076 0.000 1.057 239 I HN 0.092 nan 8.210 nan 0.000 0.413 240 D N 0.521 120.973 120.400 0.087 0.000 2.183 240 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 240 D C 2.359 178.585 176.300 -0.124 0.000 0.969 240 D CA 0.988 55.015 54.000 0.044 0.000 0.842 240 D CB -0.059 40.846 40.800 0.175 0.000 0.957 240 D HN 0.264 nan 8.370 nan 0.000 0.484 241 R N -0.544 119.953 120.500 -0.004 0.000 2.073 241 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 241 R C 2.198 178.461 176.300 -0.062 0.000 1.120 241 R CA 0.548 56.630 56.100 -0.029 0.000 0.967 241 R CB -0.371 29.953 30.300 0.041 0.000 0.862 241 R HN 0.128 nan 8.270 nan 0.000 0.436 242 F N 1.375 121.246 119.950 -0.131 0.000 2.134 242 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 242 F C 1.695 177.375 175.800 -0.200 0.000 1.097 242 F CA 1.441 59.360 58.000 -0.134 0.000 1.264 242 F CB -0.025 38.922 39.000 -0.087 0.000 1.001 242 F HN -0.082 nan 8.300 nan 0.000 0.479 243 L N -0.872 120.292 121.223 -0.098 0.000 2.376 243 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 243 L C 2.239 178.722 176.870 -0.644 0.000 1.133 243 L CA 0.745 55.385 54.840 -0.333 0.000 0.816 243 L CB -0.770 41.074 42.059 -0.358 0.000 0.933 243 L HN 0.032 nan 8.230 nan 0.000 0.449 244 S N -0.504 114.791 115.700 -0.675 0.000 2.507 244 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 244 S C 1.785 176.252 174.600 -0.222 0.000 0.988 244 S CA 1.335 59.281 58.200 -0.424 0.000 0.944 244 S CB -0.001 63.051 63.200 -0.246 0.000 0.762 244 S HN 0.658 nan 8.310 nan 0.000 0.526 245 S N -1.223 114.313 115.700 -0.274 0.000 2.744 245 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 245 S C 0.109 174.539 174.600 -0.284 0.000 1.065 245 S CA -0.519 57.541 58.200 -0.232 0.000 1.191 245 S CB 0.321 63.391 63.200 -0.217 0.000 1.150 245 S HN 0.113 nan 8.310 nan 0.000 0.646 246 M N 2.246 121.611 119.600 -0.391 0.000 2.321 246 M HA 0.523 5.003 4.480 -0.000 0.000 0.315 246 M C -0.747 175.451 176.300 -0.170 0.000 1.052 246 M CA -0.227 54.851 55.300 -0.371 0.000 0.936 246 M CB 1.570 33.704 32.600 -0.776 0.000 1.639 246 M HN -0.010 nan 8.290 nan 0.000 0.433 247 S N 2.036 117.686 115.700 -0.083 0.000 2.548 247 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 247 S C -0.090 174.531 174.600 0.035 0.000 1.315 247 S CA -0.531 57.665 58.200 -0.008 0.000 1.050 247 S CB 0.661 63.859 63.200 -0.004 0.000 0.918 247 S HN 0.480 nan 8.310 nan 0.000 0.497 248 V N 4.021 123.977 119.914 0.071 0.000 2.876 248 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 248 V C -0.823 175.313 176.094 0.070 0.000 1.085 248 V CA -0.974 61.380 62.300 0.091 0.000 0.945 248 V CB 1.914 33.820 31.823 0.138 0.000 1.017 248 V HN 0.545 nan 8.190 nan 0.000 0.428 249 L N 2.791 124.050 121.223 0.059 0.000 2.343 249 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 249 L C 1.596 178.497 176.870 0.052 0.000 1.056 249 L CA 0.026 54.896 54.840 0.049 0.000 0.804 249 L CB 1.011 43.094 42.059 0.040 0.000 1.203 249 L HN 0.568 nan 8.230 nan 0.000 0.440 250 R N 2.188 122.715 120.500 0.044 0.000 2.189 250 R HA -0.251 4.089 4.340 -0.000 0.000 0.252 250 R C 1.450 177.778 176.300 0.047 0.000 1.134 250 R CA 1.909 58.033 56.100 0.039 0.000 0.954 250 R CB -0.666 29.648 30.300 0.023 0.000 0.890 250 R HN 0.925 nan 8.270 nan 0.000 0.443 251 G N -0.036 108.795 108.800 0.053 0.000 2.848 251 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.208 251 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.208 251 G C 1.134 176.133 174.900 0.165 0.000 1.152 251 G CA 0.128 45.276 45.100 0.079 0.000 0.789 251 G HN 0.122 nan 8.290 nan 0.000 0.531 252 K N -0.406 120.059 120.400 0.108 0.000 2.380 252 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 252 K C 1.935 178.541 176.600 0.009 0.000 1.070 252 K CA -0.408 55.912 56.287 0.055 0.000 1.040 252 K CB 0.068 32.580 32.500 0.020 0.000 0.903 252 K HN 0.254 nan 8.250 nan 0.000 0.549 253 L N 2.471 123.724 121.223 0.050 0.000 2.051 253 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 253 L C 2.283 179.169 176.870 0.028 0.000 1.076 253 L CA 2.016 56.882 54.840 0.044 0.000 0.758 253 L CB -0.489 41.606 42.059 0.059 0.000 0.890 253 L HN 0.254 nan 8.230 nan 0.000 0.433 254 Q N -1.532 118.305 119.800 0.061 0.000 2.172 254 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 254 Q C 2.221 178.259 176.000 0.064 0.000 0.964 254 Q CA 1.299 57.143 55.803 0.068 0.000 0.855 254 Q CB -0.106 28.651 28.738 0.032 0.000 0.918 254 Q HN 0.514 nan 8.270 nan 0.000 0.444 255 L N 0.095 121.199 121.223 -0.199 0.000 2.046 255 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 255 L C 2.094 178.794 176.870 -0.283 0.000 1.077 255 L CA 1.372 55.880 54.840 -0.553 0.000 0.747 255 L CB -0.528 40.891 42.059 -1.067 0.000 0.896 255 L HN 0.057 nan 8.230 nan 0.000 0.432 256 V N -0.037 119.729 119.914 -0.245 0.000 2.343 256 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 256 V C 2.561 178.545 176.094 -0.184 0.000 1.051 256 V CA 1.840 63.951 62.300 -0.316 0.000 1.036 256 V CB -1.537 30.090 31.823 -0.326 0.000 0.654 256 V HN 0.636 nan 8.190 nan 0.000 0.451 257 G N -0.802 107.982 108.800 -0.026 0.000 2.403 257 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 257 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 257 G C 1.675 176.672 174.900 0.161 0.000 1.154 257 G CA 1.314 46.475 45.100 0.102 0.000 0.784 257 G HN 0.470 nan 8.290 nan 0.000 0.538 258 T N 1.527 116.200 114.554 0.199 0.000 2.821 258 T HA 0.068 4.418 4.350 -0.000 0.000 0.267 258 T C 2.758 177.436 174.700 -0.036 0.000 1.046 258 T CA 1.323 63.559 62.100 0.226 0.000 1.139 258 T CB -0.198 68.853 68.868 0.305 0.000 0.871 258 T HN 0.351 nan 8.240 nan 0.000 0.454 259 A N 1.306 124.058 122.820 -0.114 0.000 1.929 259 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 259 A C 2.629 180.111 177.584 -0.170 0.000 1.176 259 A CA 1.441 53.360 52.037 -0.197 0.000 0.628 259 A CB -0.959 17.905 19.000 -0.227 0.000 0.816 259 A HN 0.475 nan 8.150 nan 0.000 0.444 260 A N -1.024 121.736 122.820 -0.101 0.000 1.933 260 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 260 A C 2.136 179.742 177.584 0.038 0.000 1.175 260 A CA 2.197 54.251 52.037 0.028 0.000 0.628 260 A CB -0.430 18.595 19.000 0.040 0.000 0.814 260 A HN 0.497 nan 8.150 nan 0.000 0.444 261 M N -1.121 118.459 119.600 -0.032 0.000 2.123 261 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 261 M C 1.835 178.018 176.300 -0.195 0.000 1.069 261 M CA 1.183 56.475 55.300 -0.013 0.000 1.133 261 M CB -0.530 32.161 32.600 0.151 0.000 1.356 261 M HN 0.328 nan 8.290 nan 0.000 0.415 262 L N 0.108 120.945 121.223 -0.643 0.000 2.013 262 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 262 L C 2.062 178.766 176.870 -0.276 0.000 1.073 262 L CA 2.015 56.338 54.840 -0.861 0.000 0.753 262 L CB -1.056 40.487 42.059 -0.861 0.000 0.890 262 L HN 0.408 nan 8.230 nan 0.000 0.432 263 L N -1.044 120.096 121.223 -0.138 0.000 2.027 263 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 263 L C 2.636 179.608 176.870 0.171 0.000 1.074 263 L CA 1.203 56.041 54.840 -0.004 0.000 0.745 263 L CB -0.924 41.103 42.059 -0.054 0.000 0.898 263 L HN 0.362 nan 8.230 nan 0.000 0.433 264 A N -0.541 122.422 122.820 0.238 0.000 1.933 264 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 264 A C 2.498 180.202 177.584 0.199 0.000 1.175 264 A CA 2.080 54.259 52.037 0.237 0.000 0.628 264 A CB -0.550 18.463 19.000 0.023 0.000 0.814 264 A HN 0.398 nan 8.150 nan 0.000 0.444 265 S N -0.148 115.636 115.700 0.140 0.000 2.356 265 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 265 S C 1.928 176.612 174.600 0.141 0.000 1.032 265 S CA 1.587 59.876 58.200 0.148 0.000 1.005 265 S CB -0.249 63.073 63.200 0.204 0.000 0.867 265 S HN 0.634 nan 8.310 nan 0.000 0.449 266 K N 0.051 120.528 120.400 0.129 0.000 2.147 266 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 266 K C 1.826 178.523 176.600 0.161 0.000 1.049 266 K CA 1.194 57.554 56.287 0.122 0.000 0.936 266 K CB -0.236 32.317 32.500 0.088 0.000 0.722 266 K HN 0.341 nan 8.250 nan 0.000 0.446 267 F N 1.508 121.499 119.950 0.068 0.000 2.187 267 F HA -0.122 4.405 4.527 -0.000 0.000 0.295 267 F C 2.253 178.091 175.800 0.063 0.000 1.091 267 F CA 1.421 59.466 58.000 0.075 0.000 1.308 267 F CB 0.246 39.318 39.000 0.120 0.000 1.030 267 F HN -0.088 nan 8.300 nan 0.000 0.487 268 E N -0.071 120.232 120.200 0.172 0.000 2.290 268 E HA 0.053 4.403 4.350 -0.000 0.000 0.199 268 E C 0.590 177.199 176.600 0.014 0.000 0.912 268 E CA 0.131 56.576 56.400 0.075 0.000 0.924 268 E CB -0.112 29.706 29.700 0.197 0.000 0.901 268 E HN 0.134 nan 8.360 nan 0.000 0.487 269 E N 0.554 120.777 120.200 0.039 0.000 2.409 269 E HA 0.008 4.358 4.350 -0.000 0.000 0.257 269 E C 1.468 178.053 176.600 -0.024 0.000 1.150 269 E CA 0.079 56.476 56.400 -0.005 0.000 0.942 269 E CB 0.606 30.307 29.700 0.001 0.000 0.979 269 E HN 0.211 nan 8.360 nan 0.000 0.447 270 I N 0.438 120.964 120.570 -0.073 0.000 2.202 270 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 270 I C 0.474 176.667 176.117 0.127 0.000 1.091 270 I CA 1.211 62.502 61.300 -0.014 0.000 1.368 270 I CB 0.035 38.004 38.000 -0.052 0.000 1.058 270 I HN 0.428 nan 8.210 nan 0.000 0.410 271 Y N 0.098 120.409 120.300 0.019 0.000 2.386 271 Y HA 0.607 5.157 4.550 -0.000 0.000 0.334 271 Y C -2.775 173.150 175.900 0.041 0.000 1.002 271 Y CA -3.259 54.856 58.100 0.025 0.000 1.068 271 Y CB -0.181 38.290 38.460 0.019 0.000 1.203 271 Y HN -0.168 nan 8.280 nan 0.000 0.443 272 P HA 0.236 nan 4.420 nan 0.000 0.272 272 P C -2.598 174.795 177.300 0.154 0.000 1.230 272 P CA -1.135 62.056 63.100 0.151 0.000 0.788 272 P CB 0.498 32.297 31.700 0.165 0.000 0.949 273 P HA 0.079 nan 4.420 nan 0.000 0.269 273 P C 0.091 177.457 177.300 0.109 0.000 1.215 273 P CA -0.044 63.030 63.100 -0.044 0.000 0.780 273 P CB 0.295 31.669 31.700 -0.542 0.000 0.898 274 E N 0.520 120.753 120.200 0.056 0.000 2.371 274 E HA 0.065 4.415 4.350 -0.000 0.000 0.257 274 E C 0.576 177.288 176.600 0.187 0.000 1.134 274 E CA -0.754 55.712 56.400 0.111 0.000 0.919 274 E CB 0.278 30.017 29.700 0.066 0.000 1.025 274 E HN 0.025 nan 8.360 nan 0.000 0.438 275 V N 1.524 121.549 119.914 0.185 0.000 2.324 275 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 275 V C 2.450 178.671 176.094 0.211 0.000 1.060 275 V CA 2.544 64.975 62.300 0.219 0.000 1.042 275 V CB -1.253 30.643 31.823 0.123 0.000 0.650 275 V HN 0.876 nan 8.190 nan 0.000 0.450 276 A N -0.039 122.863 122.820 0.136 0.000 1.903 276 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 276 A C 2.201 179.867 177.584 0.135 0.000 1.191 276 A CA 2.160 54.270 52.037 0.122 0.000 0.638 276 A CB -0.491 18.555 19.000 0.077 0.000 0.823 276 A HN 0.584 nan 8.150 nan 0.000 0.451 277 E N -0.945 119.277 120.200 0.037 0.000 2.106 277 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 277 E C 1.733 178.310 176.600 -0.039 0.000 0.984 277 E CA 1.002 57.356 56.400 -0.077 0.000 0.806 277 E CB -0.484 28.935 29.700 -0.468 0.000 0.750 277 E HN 0.722 nan 8.360 nan 0.000 0.458 278 F N 0.610 120.576 119.950 0.026 0.000 2.259 278 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 278 F C 2.395 178.309 175.800 0.190 0.000 1.088 278 F CA 0.521 58.574 58.000 0.087 0.000 1.358 278 F CB -0.316 38.708 39.000 0.040 0.000 1.040 278 F HN -0.156 nan 8.300 nan 0.000 0.505 279 V N -1.090 119.031 119.914 0.344 0.000 2.453 279 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 279 V C 2.026 178.280 176.094 0.268 0.000 1.048 279 V CA 1.694 64.164 62.300 0.283 0.000 1.049 279 V CB -0.967 30.988 31.823 0.220 0.000 0.672 279 V HN 0.383 nan 8.190 nan 0.000 0.457 280 Y N 2.085 122.478 120.300 0.156 0.000 2.145 280 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 280 Y C 2.170 178.176 175.900 0.176 0.000 1.145 280 Y CA 2.123 60.306 58.100 0.138 0.000 1.148 280 Y CB -0.224 38.310 38.460 0.124 0.000 0.981 280 Y HN 0.392 nan 8.280 nan 0.000 0.507 281 I N -0.825 119.970 120.570 0.375 0.000 3.241 281 I HA -0.037 4.133 4.170 -0.000 0.000 0.280 281 I C 1.558 177.921 176.117 0.410 0.000 1.320 281 I CA 1.554 63.079 61.300 0.375 0.000 1.413 281 I CB -1.250 37.009 38.000 0.431 0.000 1.060 281 I HN 0.279 nan 8.210 nan 0.000 0.500 282 T N -3.911 110.802 114.554 0.265 0.000 3.105 282 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 282 T C 0.487 175.147 174.700 -0.067 0.000 1.047 282 T CA -0.084 62.094 62.100 0.130 0.000 0.944 282 T CB -0.445 68.526 68.868 0.173 0.000 1.016 282 T HN 0.345 nan 8.240 nan 0.000 0.544 283 D N 2.194 122.532 120.400 -0.104 0.000 2.800 283 D HA -0.130 4.510 4.640 -0.000 0.000 0.232 283 D C -0.401 175.814 176.300 -0.142 0.000 1.137 283 D CA 1.062 54.959 54.000 -0.173 0.000 0.718 283 D CB -1.676 39.034 40.800 -0.151 0.000 1.084 283 D HN 0.506 nan 8.370 nan 0.000 0.432 284 D N -1.852 118.493 120.400 -0.091 0.000 2.792 284 D HA -0.221 4.419 4.640 -0.000 0.000 0.231 284 D C 1.428 177.662 176.300 -0.111 0.000 1.160 284 D CA 1.639 55.610 54.000 -0.048 0.000 0.697 284 D CB -1.567 39.217 40.800 -0.026 0.000 1.070 284 D HN 0.624 nan 8.370 nan 0.000 0.426 285 T N -4.001 110.409 114.554 -0.240 0.000 3.085 285 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 285 T C 0.638 175.013 174.700 -0.543 0.000 1.127 285 T CA 0.722 62.563 62.100 -0.433 0.000 1.103 285 T CB 0.081 68.563 68.868 -0.642 0.000 0.921 285 T HN 0.244 nan 8.240 nan 0.000 0.510 286 Y N 1.204 121.507 120.300 0.005 0.000 2.605 286 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 286 Y C 0.475 176.395 175.900 0.033 0.000 1.036 286 Y CA -1.878 56.232 58.100 0.017 0.000 1.065 286 Y CB 1.264 39.737 38.460 0.021 0.000 1.288 286 Y HN 0.057 nan 8.280 nan 0.000 0.481 287 T N -2.646 112.033 114.554 0.208 0.000 2.934 287 T HA 0.274 4.624 4.350 -0.000 0.000 0.283 287 T C 1.013 175.787 174.700 0.124 0.000 1.005 287 T CA -0.864 61.315 62.100 0.132 0.000 1.041 287 T CB 1.620 70.543 68.868 0.091 0.000 1.042 287 T HN 0.782 nan 8.240 nan 0.000 0.505 288 K N 0.846 121.311 120.400 0.107 0.000 2.127 288 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 288 K C 2.156 178.796 176.600 0.067 0.000 1.047 288 K CA 1.773 58.117 56.287 0.095 0.000 0.927 288 K CB -0.163 32.389 32.500 0.086 0.000 0.716 288 K HN 0.713 nan 8.250 nan 0.000 0.450 289 K N 0.385 120.820 120.400 0.059 0.000 2.057 289 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 289 K C 2.150 178.765 176.600 0.025 0.000 1.050 289 K CA 1.618 57.929 56.287 0.040 0.000 0.935 289 K CB 0.050 32.572 32.500 0.037 0.000 0.715 289 K HN 0.253 nan 8.250 nan 0.000 0.439 290 Q N -0.100 119.718 119.800 0.031 0.000 2.124 290 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 290 Q C 2.054 178.025 176.000 -0.050 0.000 0.977 290 Q CA 1.394 57.191 55.803 -0.008 0.000 0.850 290 Q CB 0.132 28.875 28.738 0.010 0.000 0.901 290 Q HN 0.141 nan 8.270 nan 0.000 0.429 291 V N 0.599 120.504 119.914 -0.013 0.000 2.307 291 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 291 V C 2.071 178.138 176.094 -0.046 0.000 1.045 291 V CA 1.204 63.483 62.300 -0.036 0.000 1.024 291 V CB -0.389 31.456 31.823 0.035 0.000 0.651 291 V HN 0.315 nan 8.190 nan 0.000 0.449 292 L N -0.367 120.850 121.223 -0.010 0.000 2.046 292 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 292 L C 2.534 179.410 176.870 0.009 0.000 1.077 292 L CA 1.775 56.614 54.840 -0.001 0.000 0.747 292 L CB -1.313 40.760 42.059 0.023 0.000 0.896 292 L HN 0.239 nan 8.230 nan 0.000 0.432 293 R N -1.353 119.145 120.500 -0.003 0.000 2.096 293 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 293 R C 2.123 178.409 176.300 -0.025 0.000 1.127 293 R CA 1.444 57.537 56.100 -0.012 0.000 0.968 293 R CB -0.448 29.830 30.300 -0.036 0.000 0.861 293 R HN 0.243 nan 8.270 nan 0.000 0.440 294 M N 0.391 119.949 119.600 -0.069 0.000 2.254 294 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 294 M C 1.808 178.037 176.300 -0.119 0.000 1.066 294 M CA 1.627 56.858 55.300 -0.115 0.000 1.123 294 M CB -0.168 32.315 32.600 -0.195 0.000 1.388 294 M HN 0.205 nan 8.290 nan 0.000 0.425 295 E N -1.129 119.010 120.200 -0.102 0.000 2.085 295 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 295 E C 2.087 178.638 176.600 -0.081 0.000 0.994 295 E CA 1.469 57.797 56.400 -0.121 0.000 0.801 295 E CB -0.378 29.255 29.700 -0.111 0.000 0.743 295 E HN 0.665 nan 8.360 nan 0.000 0.453 296 H N 0.707 119.708 119.070 -0.115 0.000 2.321 296 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 296 H C 2.207 177.482 175.328 -0.088 0.000 1.087 296 H CA 1.643 57.635 56.048 -0.093 0.000 1.319 296 H CB -0.300 29.439 29.762 -0.039 0.000 1.379 296 H HN 0.299 nan 8.280 nan 0.000 0.501 297 L N 0.549 121.864 121.223 0.152 0.000 2.083 297 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 297 L C 2.515 179.481 176.870 0.160 0.000 1.083 297 L CA 1.162 56.084 54.840 0.136 0.000 0.752 297 L CB -0.817 41.308 42.059 0.110 0.000 0.899 297 L HN 0.092 nan 8.230 nan 0.000 0.433 298 V N -0.505 119.433 119.914 0.040 0.000 2.358 298 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 298 V C 2.578 178.612 176.094 -0.100 0.000 1.047 298 V CA 1.779 64.089 62.300 0.017 0.000 1.035 298 V CB -0.519 31.168 31.823 -0.228 0.000 0.658 298 V HN 0.418 nan 8.190 nan 0.000 0.452 299 L N -0.034 121.029 121.223 -0.266 0.000 2.042 299 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 299 L C 2.602 179.241 176.870 -0.384 0.000 1.076 299 L CA 2.116 56.618 54.840 -0.564 0.000 0.749 299 L CB -0.607 40.886 42.059 -0.943 0.000 0.893 299 L HN 0.347 nan 8.230 nan 0.000 0.432 300 K N 0.108 120.435 120.400 -0.122 0.000 2.002 300 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 300 K C 1.957 178.561 176.600 0.006 0.000 1.048 300 K CA 1.563 57.865 56.287 0.026 0.000 0.930 300 K CB -0.023 32.548 32.500 0.118 0.000 0.714 300 K HN 0.066 nan 8.250 nan 0.000 0.438 301 V N 1.541 121.461 119.914 0.011 0.000 2.515 301 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 301 V C 1.992 178.061 176.094 -0.040 0.000 1.058 301 V CA 1.339 63.620 62.300 -0.031 0.000 1.064 301 V CB -0.245 31.531 31.823 -0.079 0.000 0.675 301 V HN 0.339 nan 8.190 nan 0.000 0.461 302 L N 0.476 121.668 121.223 -0.052 0.000 2.592 302 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 302 L C 1.392 178.221 176.870 -0.068 0.000 1.127 302 L CA 0.816 55.603 54.840 -0.088 0.000 0.884 302 L CB -0.681 41.267 42.059 -0.185 0.000 1.065 302 L HN 0.662 nan 8.230 nan 0.000 0.457 303 T N -3.788 110.752 114.554 -0.024 0.000 3.996 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.348 303 T C 0.428 175.249 174.700 0.201 0.000 0.757 303 T CA 0.737 62.896 62.100 0.098 0.000 1.898 303 T CB -2.750 66.157 68.868 0.066 0.000 1.861 303 T HN 0.350 nan 8.240 nan 0.000 0.821 304 F N -1.073 118.821 119.950 -0.093 0.000 2.973 304 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 304 F C 0.554 176.287 175.800 -0.112 0.000 0.737 304 F CA 1.283 59.220 58.000 -0.105 0.000 1.151 304 F CB -1.396 37.564 39.000 -0.067 0.000 1.440 304 F HN 0.518 nan 8.300 nan 0.000 0.367 305 D N 1.933 122.326 120.400 -0.011 0.000 2.494 305 D HA 0.324 4.964 4.640 -0.000 0.000 0.217 305 D C 1.149 177.349 176.300 -0.167 0.000 1.153 305 D CA -0.052 53.922 54.000 -0.042 0.000 0.954 305 D CB 0.482 41.271 40.800 -0.019 0.000 1.034 305 D HN 0.328 nan 8.370 nan 0.000 0.518 306 L N 0.413 121.494 121.223 -0.238 0.000 2.638 306 L HA 0.198 4.538 4.340 -0.000 0.000 0.232 306 L C 1.322 177.858 176.870 -0.557 0.000 1.099 306 L CA 0.070 54.626 54.840 -0.472 0.000 0.883 306 L CB 0.402 42.117 42.059 -0.575 0.000 1.136 306 L HN 0.166 nan 8.230 nan 0.000 0.492 307 A N 1.272 123.861 122.820 -0.384 0.000 3.168 307 A HA 0.600 4.920 4.320 -0.000 0.000 0.260 307 A C 0.671 178.212 177.584 -0.071 0.000 1.598 307 A CA -0.191 51.689 52.037 -0.263 0.000 1.285 307 A CB -0.590 18.509 19.000 0.163 0.000 1.149 307 A HN 0.196 nan 8.150 nan 0.000 0.630 308 A N 1.614 124.392 122.820 -0.069 0.000 2.316 308 A HA 0.694 5.014 4.320 -0.000 0.000 0.284 308 A C -2.619 174.957 177.584 -0.014 0.000 1.115 308 A CA -1.603 50.426 52.037 -0.014 0.000 0.812 308 A CB 0.039 19.061 19.000 0.037 0.000 1.064 308 A HN 0.406 nan 8.150 nan 0.000 0.489 309 P HA 0.306 nan 4.420 nan 0.000 0.271 309 P C -0.164 177.166 177.300 0.050 0.000 1.216 309 P CA 0.197 63.285 63.100 -0.020 0.000 0.776 309 P CB 0.966 32.673 31.700 0.012 0.000 0.881 310 T N -1.902 112.671 114.554 0.031 0.000 2.916 310 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 310 T C 1.009 175.758 174.700 0.081 0.000 1.055 310 T CA -0.764 61.372 62.100 0.060 0.000 1.009 310 T CB 0.667 69.528 68.868 -0.011 0.000 1.118 310 T HN -0.043 nan 8.240 nan 0.000 0.497 311 V N 1.675 121.644 119.914 0.091 0.000 2.317 311 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 311 V C 2.779 178.800 176.094 -0.122 0.000 1.065 311 V CA 2.515 64.842 62.300 0.046 0.000 1.049 311 V CB -1.262 30.616 31.823 0.091 0.000 0.651 311 V HN 0.952 nan 8.190 nan 0.000 0.450 312 N N -0.245 118.225 118.700 -0.385 0.000 2.104 312 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 312 N C 1.938 177.286 175.510 -0.270 0.000 1.024 312 N CA 1.688 54.501 53.050 -0.395 0.000 0.853 312 N CB -0.198 37.962 38.487 -0.546 0.000 1.008 312 N HN 0.582 nan 8.380 nan 0.000 0.424 313 Q N -1.550 118.108 119.800 -0.236 0.000 2.119 313 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 313 Q C 1.457 177.210 176.000 -0.413 0.000 0.972 313 Q CA 1.054 56.684 55.803 -0.289 0.000 0.847 313 Q CB -0.076 28.475 28.738 -0.311 0.000 0.903 313 Q HN 0.403 nan 8.270 nan 0.000 0.433 314 F N 0.131 119.860 119.950 -0.368 0.000 2.259 314 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 314 F C 1.862 177.067 175.800 -0.991 0.000 1.088 314 F CA 0.761 58.380 58.000 -0.634 0.000 1.358 314 F CB -0.037 38.630 39.000 -0.556 0.000 1.040 314 F HN 0.029 nan 8.300 nan 0.000 0.505 315 L N -0.875 120.030 121.223 -0.529 0.000 2.046 315 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 315 L C 2.386 178.649 176.870 -1.013 0.000 1.077 315 L CA 1.540 55.925 54.840 -0.757 0.000 0.747 315 L CB -0.987 40.687 42.059 -0.642 0.000 0.896 315 L HN 0.086 nan 8.230 nan 0.000 0.432 316 T N -0.950 113.245 114.554 -0.598 0.000 2.720 316 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 316 T C 1.900 176.523 174.700 -0.129 0.000 1.037 316 T CA 1.167 63.092 62.100 -0.292 0.000 1.144 316 T CB -0.094 68.693 68.868 -0.135 0.000 0.864 316 T HN 0.344 nan 8.240 nan 0.000 0.444 317 Q N -0.102 119.592 119.800 -0.176 0.000 2.079 317 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 317 Q C 2.145 178.249 176.000 0.172 0.000 0.974 317 Q CA 1.299 57.135 55.803 0.056 0.000 0.840 317 Q CB -0.429 28.259 28.738 -0.083 0.000 0.898 317 Q HN 0.589 nan 8.270 nan 0.000 0.430 318 Y N -0.253 119.953 120.300 -0.156 0.000 2.200 318 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 318 Y C 2.191 177.977 175.900 -0.190 0.000 1.137 318 Y CA -0.001 57.887 58.100 -0.354 0.000 1.163 318 Y CB -0.817 37.250 38.460 -0.654 0.000 0.988 318 Y HN 0.026 nan 8.280 nan 0.000 0.518 319 F N 0.011 119.950 119.950 -0.018 0.000 2.161 319 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 319 F C 2.149 178.025 175.800 0.127 0.000 1.089 319 F CA 0.672 58.719 58.000 0.079 0.000 1.282 319 F CB -1.500 37.577 39.000 0.129 0.000 1.010 319 F HN 0.033 nan 8.300 nan 0.000 0.485 320 L N -0.993 120.423 121.223 0.321 0.000 2.447 320 L HA -0.211 4.129 4.340 -0.000 0.000 0.225 320 L C 1.614 178.519 176.870 0.059 0.000 1.148 320 L CA 1.051 55.979 54.840 0.147 0.000 0.808 320 L CB -0.810 41.266 42.059 0.028 0.000 0.928 320 L HN 0.286 nan 8.230 nan 0.000 0.448 321 H N -0.276 118.834 119.070 0.066 0.000 2.519 321 H HA 0.178 4.734 4.556 -0.000 0.000 0.289 321 H C 0.236 175.629 175.328 0.109 0.000 1.040 321 H CA -0.149 55.919 56.048 0.034 0.000 1.165 321 H CB 0.368 30.111 29.762 -0.032 0.000 1.462 321 H HN 0.461 nan 8.280 nan 0.000 0.555 322 Q N 1.273 121.221 119.800 0.247 0.000 2.307 322 Q HA 0.021 4.361 4.340 -0.000 0.000 0.259 322 Q C 0.658 176.715 176.000 0.095 0.000 0.998 322 Q CA -0.260 55.669 55.803 0.210 0.000 0.923 322 Q CB 1.555 30.419 28.738 0.210 0.000 1.196 322 Q HN 0.340 nan 8.270 nan 0.000 0.416 323 Q N 2.220 122.061 119.800 0.068 0.000 1.975 323 Q HA -0.099 4.241 4.340 -0.000 0.000 0.205 323 Q C -1.287 174.724 176.000 0.019 0.000 0.990 323 Q CA 1.376 57.194 55.803 0.025 0.000 0.845 323 Q CB -0.529 28.221 28.738 0.019 0.000 0.913 323 Q HN 0.532 nan 8.270 nan 0.000 0.420 324 P HA 0.329 nan 4.420 nan 0.000 0.297 324 P C -1.716 175.598 177.300 0.022 0.000 1.331 324 P CA -0.200 62.907 63.100 0.012 0.000 0.803 324 P CB 1.576 33.277 31.700 0.002 0.000 0.929 325 A N 3.797 126.628 122.820 0.018 0.000 2.409 325 A HA 0.241 4.561 4.320 -0.000 0.000 0.267 325 A C 0.334 177.911 177.584 -0.011 0.000 1.127 325 A CA -0.343 51.704 52.037 0.016 0.000 0.795 325 A CB -0.318 18.692 19.000 0.018 0.000 1.061 325 A HN 0.633 nan 8.150 nan 0.000 0.502 326 N N 2.389 121.074 118.700 -0.026 0.000 2.417 326 N HA 0.145 4.885 4.740 -0.000 0.000 0.274 326 N C 0.506 175.986 175.510 -0.051 0.000 0.987 326 N CA -0.494 52.531 53.050 -0.042 0.000 0.912 326 N CB 1.412 39.875 38.487 -0.039 0.000 1.177 326 N HN 0.512 nan 8.380 nan 0.000 0.490 327 C N 3.064 122.344 119.300 -0.032 0.000 2.446 327 C HA 0.047 4.507 4.460 -0.000 0.000 0.279 327 C C 2.333 177.429 174.990 0.177 0.000 1.366 327 C CA 0.431 59.490 59.018 0.068 0.000 1.763 327 C CB -0.430 27.401 27.740 0.152 0.000 1.929 327 C HN 0.735 nan 8.230 nan 0.000 0.509 328 K N 0.499 120.920 120.400 0.035 0.000 2.097 328 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 328 K C 1.907 178.581 176.600 0.122 0.000 1.050 328 K CA 1.041 57.410 56.287 0.136 0.000 0.938 328 K CB -0.164 32.334 32.500 -0.004 0.000 0.718 328 K HN 0.311 nan 8.250 nan 0.000 0.442 329 V N 1.800 121.734 119.914 0.035 0.000 2.295 329 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 329 V C 1.947 178.064 176.094 0.039 0.000 1.049 329 V CA 1.826 64.134 62.300 0.014 0.000 1.024 329 V CB -0.384 31.413 31.823 -0.044 0.000 0.648 329 V HN 0.345 nan 8.190 nan 0.000 0.447 330 E N -0.006 120.140 120.200 -0.090 0.000 2.072 330 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 330 E C 2.425 179.150 176.600 0.208 0.000 0.985 330 E CA 1.480 57.748 56.400 -0.219 0.000 0.801 330 E CB -0.216 29.164 29.700 -0.533 0.000 0.750 330 E HN 0.509 nan 8.360 nan 0.000 0.452 331 S N 1.053 116.905 115.700 0.253 0.000 2.382 331 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 331 S C 1.895 176.691 174.600 0.327 0.000 1.027 331 S CA 0.803 59.234 58.200 0.384 0.000 0.991 331 S CB -0.124 63.302 63.200 0.376 0.000 0.823 331 S HN 0.153 nan 8.310 nan 0.000 0.469 332 L N 1.353 122.714 121.223 0.231 0.000 2.179 332 L HA 0.262 4.602 4.340 -0.000 0.000 0.208 332 L C 2.179 179.132 176.870 0.138 0.000 1.096 332 L CA 1.379 56.317 54.840 0.162 0.000 0.779 332 L CB -0.839 41.291 42.059 0.119 0.000 0.922 332 L HN 0.197 nan 8.230 nan 0.000 0.443 333 A N -0.576 122.382 122.820 0.229 0.000 1.898 333 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 333 A C 2.195 179.908 177.584 0.214 0.000 1.181 333 A CA 1.739 53.948 52.037 0.288 0.000 0.620 333 A CB -0.484 18.886 19.000 0.616 0.000 0.819 333 A HN 0.427 nan 8.150 nan 0.000 0.442 334 M N -1.474 118.297 119.600 0.284 0.000 2.106 334 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 334 M C 2.152 178.398 176.300 -0.091 0.000 1.068 334 M CA 1.562 56.978 55.300 0.194 0.000 1.100 334 M CB -1.201 31.616 32.600 0.362 0.000 1.351 334 M HN 0.586 nan 8.290 nan 0.000 0.404 335 F N 1.218 120.864 119.950 -0.507 0.000 2.113 335 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 335 F C 2.038 177.514 175.800 -0.540 0.000 1.103 335 F CA 1.411 58.800 58.000 -1.018 0.000 1.248 335 F CB -0.541 37.894 39.000 -0.943 0.000 0.999 335 F HN -0.008 nan 8.300 nan 0.000 0.475 336 L N -0.114 120.779 121.223 -0.551 0.000 2.056 336 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 336 L C 2.779 179.389 176.870 -0.433 0.000 1.078 336 L CA 1.293 55.781 54.840 -0.587 0.000 0.749 336 L CB -1.641 40.200 42.059 -0.364 0.000 0.901 336 L HN 0.348 nan 8.230 nan 0.000 0.433 337 G N -0.500 108.155 108.800 -0.242 0.000 2.422 337 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G C 1.488 176.299 174.900 -0.149 0.000 1.146 337 G CA 0.677 45.696 45.100 -0.134 0.000 0.769 337 G HN 0.390 nan 8.290 nan 0.000 0.547 338 E N -0.279 119.798 120.200 -0.204 0.000 2.152 338 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 338 E C 2.458 178.857 176.600 -0.336 0.000 0.983 338 E CA 0.140 56.408 56.400 -0.220 0.000 0.818 338 E CB -0.135 29.477 29.700 -0.147 0.000 0.758 338 E HN 0.421 nan 8.360 nan 0.000 0.467 339 L N 0.616 121.551 121.223 -0.481 0.000 2.141 339 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 339 L C 2.512 179.156 176.870 -0.378 0.000 1.094 339 L CA 1.220 55.782 54.840 -0.464 0.000 0.763 339 L CB -0.374 41.321 42.059 -0.608 0.000 0.908 339 L HN 0.236 nan 8.230 nan 0.000 0.437 340 S N -0.239 115.175 115.700 -0.477 0.000 2.474 340 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 340 S C 1.827 176.272 174.600 -0.258 0.000 0.997 340 S CA 0.533 58.342 58.200 -0.653 0.000 0.949 340 S CB -0.504 62.084 63.200 -1.020 0.000 0.766 340 S HN 0.402 nan 8.310 nan 0.000 0.517 341 L N 0.494 121.585 121.223 -0.219 0.000 2.275 341 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 341 L C 2.283 179.122 176.870 -0.051 0.000 1.119 341 L CA 0.627 55.385 54.840 -0.136 0.000 0.790 341 L CB -0.569 41.351 42.059 -0.232 0.000 0.919 341 L HN 0.323 nan 8.230 nan 0.000 0.443 342 I N -0.558 119.974 120.570 -0.064 0.000 2.406 342 I HA -0.091 4.079 4.170 -0.000 0.000 0.249 342 I C 0.251 176.411 176.117 0.072 0.000 1.122 342 I CA 1.129 62.417 61.300 -0.020 0.000 1.431 342 I CB -0.462 37.461 38.000 -0.128 0.000 1.087 342 I HN 0.186 nan 8.210 nan 0.000 0.424 343 D N 1.150 121.631 120.400 0.135 0.000 2.464 343 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 343 D C 1.180 177.577 176.300 0.161 0.000 1.104 343 D CA -0.049 54.056 54.000 0.175 0.000 0.883 343 D CB 1.795 42.733 40.800 0.230 0.000 1.050 343 D HN -0.025 nan 8.370 nan 0.000 0.524 344 A N 2.221 125.091 122.820 0.084 0.000 1.948 344 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 344 A C 1.005 178.579 177.584 -0.017 0.000 1.177 344 A CA 1.272 53.331 52.037 0.036 0.000 0.636 344 A CB -0.044 18.931 19.000 -0.040 0.000 0.815 344 A HN 0.389 nan 8.150 nan 0.000 0.449 345 D N -1.321 119.053 120.400 -0.043 0.000 2.280 345 D HA 0.414 5.054 4.640 -0.000 0.000 0.236 345 D C -2.179 174.026 176.300 -0.159 0.000 1.082 345 D CA -2.088 51.848 54.000 -0.107 0.000 0.834 345 D CB 1.573 42.317 40.800 -0.094 0.000 1.100 345 D HN 0.076 nan 8.370 nan 0.000 0.486 346 P HA 0.107 nan 4.420 nan 0.000 0.269 346 P C 0.176 177.282 177.300 -0.324 0.000 1.478 346 P CA -0.056 62.834 63.100 -0.349 0.000 1.045 346 P CB 0.099 31.606 31.700 -0.322 0.000 1.512 347 Y N -0.538 119.820 120.300 0.097 0.000 2.490 347 Y HA 0.046 4.596 4.550 -0.000 0.000 0.285 347 Y C 2.101 178.061 175.900 0.101 0.000 1.117 347 Y CA 0.233 58.437 58.100 0.173 0.000 1.262 347 Y CB -0.825 37.696 38.460 0.102 0.000 1.043 347 Y HN -0.151 nan 8.280 nan 0.000 0.553 348 L N 1.078 122.374 121.223 0.122 0.000 2.189 348 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 348 L C 2.188 179.058 176.870 0.001 0.000 1.097 348 L CA 1.746 56.628 54.840 0.069 0.000 0.764 348 L CB -0.756 41.313 42.059 0.018 0.000 0.900 348 L HN 0.311 nan 8.230 nan 0.000 0.436 349 K N -2.681 117.647 120.400 -0.121 0.000 2.444 349 K HA -0.061 4.259 4.320 -0.000 0.000 0.193 349 K C -0.418 175.972 176.600 -0.351 0.000 1.024 349 K CA 0.135 56.258 56.287 -0.274 0.000 1.077 349 K CB -0.010 32.233 32.500 -0.429 0.000 0.833 349 K HN 0.070 nan 8.250 nan 0.000 0.517 350 Y N 1.344 121.652 120.300 0.013 0.000 2.409 350 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 350 Y C 0.238 176.139 175.900 0.002 0.000 1.033 350 Y CA -1.307 56.794 58.100 0.002 0.000 1.094 350 Y CB 1.335 39.820 38.460 0.042 0.000 1.210 350 Y HN -0.162 nan 8.280 nan 0.000 0.456 351 L N 5.071 126.374 121.223 0.135 0.000 2.467 351 L HA 0.112 4.452 4.340 -0.000 0.000 0.270 351 L C -1.398 175.488 176.870 0.026 0.000 1.205 351 L CA -1.416 53.457 54.840 0.056 0.000 0.828 351 L CB 0.591 42.658 42.059 0.014 0.000 1.101 351 L HN 0.490 nan 8.230 nan 0.000 0.479 352 P HA -0.193 nan 4.420 nan 0.000 0.216 352 P C 1.604 178.797 177.300 -0.178 0.000 1.153 352 P CA 1.472 64.577 63.100 0.008 0.000 0.858 352 P CB 0.121 31.901 31.700 0.134 0.000 0.789 353 S N -1.431 113.930 115.700 -0.564 0.000 2.399 353 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 353 S C 1.914 176.463 174.600 -0.084 0.000 1.022 353 S CA 1.416 59.075 58.200 -0.901 0.000 0.983 353 S CB -1.578 60.945 63.200 -1.129 0.000 0.803 353 S HN -0.029 nan 8.310 nan 0.000 0.480 354 V N 1.766 121.617 119.914 -0.105 0.000 2.446 354 V HA 0.047 4.167 4.120 -0.000 0.000 0.244 354 V C 2.462 178.447 176.094 -0.183 0.000 1.039 354 V CA 1.344 63.513 62.300 -0.218 0.000 1.045 354 V CB -0.630 31.030 31.823 -0.271 0.000 0.681 354 V HN 0.470 nan 8.190 nan 0.000 0.459 355 I N 0.787 121.289 120.570 -0.114 0.000 2.208 355 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 355 I C 2.665 178.758 176.117 -0.041 0.000 1.097 355 I CA 1.589 62.818 61.300 -0.118 0.000 1.363 355 I CB -0.542 37.414 38.000 -0.073 0.000 1.051 355 I HN 0.311 nan 8.210 nan 0.000 0.413 356 A N 0.891 123.745 122.820 0.055 0.000 1.902 356 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 356 A C 2.442 180.260 177.584 0.389 0.000 1.181 356 A CA 1.796 53.959 52.037 0.211 0.000 0.623 356 A CB -1.334 17.786 19.000 0.200 0.000 0.818 356 A HN 0.457 nan 8.150 nan 0.000 0.443 357 G N -0.547 108.423 108.800 0.282 0.000 2.418 357 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 357 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 357 G C 1.708 176.491 174.900 -0.194 0.000 1.158 357 G CA 1.443 46.493 45.100 -0.084 0.000 0.771 357 G HN 0.770 nan 8.290 nan 0.000 0.545 358 A N 1.087 123.796 122.820 -0.185 0.000 1.897 358 A HA 0.405 4.725 4.320 -0.000 0.000 0.215 358 A C 2.816 180.417 177.584 0.028 0.000 1.181 358 A CA 1.961 53.903 52.037 -0.159 0.000 0.620 358 A CB -0.794 18.069 19.000 -0.228 0.000 0.821 358 A HN 0.751 nan 8.150 nan 0.000 0.443 359 A N -1.072 121.782 122.820 0.057 0.000 1.940 359 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 359 A C 2.029 179.764 177.584 0.251 0.000 1.176 359 A CA 1.752 53.845 52.037 0.094 0.000 0.631 359 A CB -0.710 18.330 19.000 0.066 0.000 0.814 359 A HN 0.644 nan 8.150 nan 0.000 0.446 360 F N 0.150 120.243 119.950 0.238 0.000 2.113 360 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 360 F C 2.400 178.410 175.800 0.351 0.000 1.103 360 F CA 2.084 60.311 58.000 0.380 0.000 1.248 360 F CB -0.564 38.764 39.000 0.547 0.000 0.999 360 F HN 0.539 nan 8.300 nan 0.000 0.475 361 H N -0.032 119.147 119.070 0.183 0.000 2.389 361 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 361 H C 2.155 177.493 175.328 0.016 0.000 1.081 361 H CA 1.769 57.855 56.048 0.062 0.000 1.345 361 H CB -0.476 29.330 29.762 0.073 0.000 1.393 361 H HN 0.386 nan 8.280 nan 0.000 0.520 362 L N 1.177 122.504 121.223 0.172 0.000 2.056 362 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 362 L C 2.736 179.658 176.870 0.087 0.000 1.078 362 L CA 1.912 56.840 54.840 0.147 0.000 0.749 362 L CB -1.155 40.995 42.059 0.152 0.000 0.901 362 L HN 0.336 nan 8.230 nan 0.000 0.433 363 A N -1.034 121.808 122.820 0.037 0.000 1.897 363 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 363 A C 2.197 179.753 177.584 -0.046 0.000 1.181 363 A CA 1.560 53.613 52.037 0.027 0.000 0.620 363 A CB -0.931 18.109 19.000 0.066 0.000 0.821 363 A HN 0.409 nan 8.150 nan 0.000 0.443 364 L N -1.707 119.404 121.223 -0.188 0.000 2.127 364 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 364 L C 2.223 179.016 176.870 -0.130 0.000 1.089 364 L CA 2.101 56.797 54.840 -0.240 0.000 0.757 364 L CB -0.740 41.053 42.059 -0.444 0.000 0.899 364 L HN 0.539 nan 8.230 nan 0.000 0.434 365 Y N -0.671 119.458 120.300 -0.284 0.000 2.286 365 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 365 Y C 2.413 178.254 175.900 -0.099 0.000 1.124 365 Y CA 1.876 59.833 58.100 -0.239 0.000 1.178 365 Y CB -0.435 37.811 38.460 -0.357 0.000 1.010 365 Y HN 0.137 nan 8.280 nan 0.000 0.536 366 T N -0.605 113.956 114.554 0.013 0.000 2.737 366 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 366 T C 1.996 176.666 174.700 -0.050 0.000 1.038 366 T CA 1.792 63.896 62.100 0.006 0.000 1.144 366 T CB -0.603 68.376 68.868 0.186 0.000 0.866 366 T HN 0.155 nan 8.240 nan 0.000 0.434 367 V N 1.497 121.390 119.914 -0.034 0.000 2.446 367 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 367 V C 2.634 178.683 176.094 -0.075 0.000 1.039 367 V CA 1.927 64.204 62.300 -0.039 0.000 1.045 367 V CB -0.391 31.421 31.823 -0.019 0.000 0.681 367 V HN 0.730 nan 8.190 nan 0.000 0.459 368 T N -4.533 109.961 114.554 -0.100 0.000 3.016 368 T HA 0.351 4.701 4.350 -0.000 0.000 0.271 368 T C 1.510 176.134 174.700 -0.126 0.000 0.968 368 T CA 1.004 63.047 62.100 -0.095 0.000 0.891 368 T CB 1.002 69.828 68.868 -0.070 0.000 1.149 368 T HN 0.852 nan 8.240 nan 0.000 0.524 369 G N 1.596 110.270 108.800 -0.212 0.000 2.189 369 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 369 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 369 G C -0.027 174.821 174.900 -0.087 0.000 0.975 369 G CA 0.529 45.445 45.100 -0.305 0.000 0.644 369 G HN 0.730 nan 8.290 nan 0.000 0.537 370 Q N 0.036 119.817 119.800 -0.032 0.000 2.318 370 Q HA 0.670 5.010 4.340 -0.000 0.000 0.222 370 Q C 0.016 176.051 176.000 0.059 0.000 1.003 370 Q CA 0.077 55.899 55.803 0.031 0.000 0.936 370 Q CB 1.143 29.881 28.738 0.000 0.000 1.204 370 Q HN 0.246 nan 8.270 nan 0.000 0.524 371 S N -0.329 115.427 115.700 0.094 0.000 2.600 371 S HA 0.240 4.710 4.470 -0.000 0.000 0.300 371 S C -1.265 173.508 174.600 0.288 0.000 1.087 371 S CA -0.811 57.479 58.200 0.151 0.000 0.965 371 S CB 0.799 64.170 63.200 0.285 0.000 1.089 371 S HN 0.627 nan 8.310 nan 0.000 0.496 372 W N 5.504 126.981 121.300 0.295 0.000 2.505 372 W HA -0.067 4.593 4.660 -0.000 0.000 0.358 372 W C -2.532 174.087 176.519 0.165 0.000 0.929 372 W CA -0.356 57.140 57.345 0.251 0.000 0.983 372 W CB -0.025 29.570 29.460 0.225 0.000 1.057 372 W HN 0.348 nan 8.180 nan 0.000 0.582 373 P HA -0.039 nan 4.420 nan 0.000 0.274 373 P C 0.370 177.538 177.300 -0.221 0.000 1.237 373 P CA 0.218 63.241 63.100 -0.128 0.000 0.793 373 P CB 0.980 32.643 31.700 -0.063 0.000 0.977 374 E N 1.899 122.049 120.200 -0.083 0.000 2.085 374 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 374 E C 1.857 178.399 176.600 -0.096 0.000 0.994 374 E CA 2.331 58.695 56.400 -0.061 0.000 0.801 374 E CB -0.880 28.813 29.700 -0.011 0.000 0.743 374 E HN 0.469 nan 8.360 nan 0.000 0.453 375 S N -0.500 115.155 115.700 -0.075 0.000 2.419 375 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 375 S C 1.985 176.507 174.600 -0.130 0.000 1.019 375 S CA 1.170 59.359 58.200 -0.017 0.000 0.982 375 S CB -0.357 62.911 63.200 0.113 0.000 0.789 375 S HN 0.352 nan 8.310 nan 0.000 0.490 376 L N 0.092 121.083 121.223 -0.387 0.000 2.416 376 L HA 0.299 4.639 4.340 -0.000 0.000 0.216 376 L C 2.276 178.862 176.870 -0.474 0.000 1.098 376 L CA 0.283 54.705 54.840 -0.697 0.000 0.840 376 L CB -0.266 40.974 42.059 -1.363 0.000 0.981 376 L HN 0.305 nan 8.230 nan 0.000 0.462 377 I N -0.299 120.088 120.570 -0.305 0.000 2.252 377 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 377 I C 2.604 178.719 176.117 -0.004 0.000 1.102 377 I CA 1.256 62.562 61.300 0.011 0.000 1.385 377 I CB -0.297 37.742 38.000 0.064 0.000 1.064 377 I HN 0.220 nan 8.210 nan 0.000 0.414 378 R N 0.801 121.274 120.500 -0.046 0.000 2.092 378 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 378 R C 2.349 178.625 176.300 -0.040 0.000 1.119 378 R CA 1.262 57.349 56.100 -0.021 0.000 0.970 378 R CB -0.269 30.025 30.300 -0.010 0.000 0.864 378 R HN 0.330 nan 8.270 nan 0.000 0.440 379 K N 0.536 120.873 120.400 -0.105 0.000 2.062 379 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 379 K C 1.783 178.285 176.600 -0.164 0.000 1.051 379 K CA 1.812 58.007 56.287 -0.154 0.000 0.941 379 K CB 0.130 32.456 32.500 -0.289 0.000 0.719 379 K HN 0.233 nan 8.250 nan 0.000 0.440 380 T N -4.095 110.366 114.554 -0.154 0.000 3.014 380 T HA 0.217 4.566 4.350 -0.000 0.000 0.250 380 T C 1.353 175.892 174.700 -0.268 0.000 1.060 380 T CA 0.520 62.517 62.100 -0.170 0.000 1.040 380 T CB 0.462 69.219 68.868 -0.184 0.000 0.971 380 T HN 0.378 nan 8.240 nan 0.000 0.497 381 G N 0.966 109.726 108.800 -0.066 0.000 2.168 381 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 381 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 381 G C -0.257 174.752 174.900 0.183 0.000 0.977 381 G CA 0.312 45.428 45.100 0.028 0.000 0.659 381 G HN 0.594 nan 8.290 nan 0.000 0.533 382 Y N 2.007 122.422 120.300 0.191 0.000 2.327 382 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 382 Y C 1.355 177.396 175.900 0.236 0.000 1.035 382 Y CA -0.889 57.303 58.100 0.152 0.000 1.165 382 Y CB 0.812 39.324 38.460 0.087 0.000 1.181 382 Y HN 0.287 nan 8.280 nan 0.000 0.494 383 T N -0.333 114.370 114.554 0.247 0.000 2.881 383 T HA 0.244 4.594 4.350 -0.000 0.000 0.278 383 T C 1.071 175.755 174.700 -0.027 0.000 0.982 383 T CA -0.819 61.383 62.100 0.170 0.000 0.989 383 T CB 1.178 70.102 68.868 0.093 0.000 1.058 383 T HN 0.432 nan 8.240 nan 0.000 0.529 384 L N 0.520 121.732 121.223 -0.018 0.000 2.083 384 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 384 L C 2.589 179.333 176.870 -0.209 0.000 1.083 384 L CA 1.810 56.522 54.840 -0.213 0.000 0.752 384 L CB -1.378 40.608 42.059 -0.121 0.000 0.899 384 L HN 0.944 nan 8.230 nan 0.000 0.433 385 E N -0.350 119.787 120.200 -0.105 0.000 2.033 385 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 385 E C 2.335 178.864 176.600 -0.118 0.000 1.011 385 E CA 2.000 58.345 56.400 -0.091 0.000 0.815 385 E CB -0.373 29.304 29.700 -0.037 0.000 0.755 385 E HN 0.633 nan 8.360 nan 0.000 0.451 386 S N -0.103 115.530 115.700 -0.112 0.000 2.399 386 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 386 S C 2.053 176.502 174.600 -0.252 0.000 1.022 386 S CA 1.173 59.287 58.200 -0.144 0.000 0.983 386 S CB -0.490 62.648 63.200 -0.104 0.000 0.803 386 S HN 0.323 nan 8.310 nan 0.000 0.480 387 L N 0.977 121.997 121.223 -0.338 0.000 2.552 387 L HA 0.110 4.450 4.340 -0.000 0.000 0.227 387 L C 2.681 179.353 176.870 -0.329 0.000 1.146 387 L CA 0.575 55.156 54.840 -0.432 0.000 0.858 387 L CB -0.351 41.340 42.059 -0.613 0.000 0.969 387 L HN 0.364 nan 8.230 nan 0.000 0.451 388 K N 1.016 121.270 120.400 -0.243 0.000 2.009 388 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 388 K C -0.486 176.031 176.600 -0.138 0.000 1.049 388 K CA 1.665 57.840 56.287 -0.188 0.000 0.929 388 K CB -0.737 31.685 32.500 -0.131 0.000 0.714 388 K HN 0.184 nan 8.250 nan 0.000 0.440 389 P HA -0.131 nan 4.420 nan 0.000 0.216 389 P C 1.590 178.861 177.300 -0.049 0.000 1.153 389 P CA 1.001 64.096 63.100 -0.009 0.000 0.848 389 P CB -0.085 31.661 31.700 0.076 0.000 0.787 390 C N -1.265 117.870 119.300 -0.276 0.000 2.457 390 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 390 C C 2.450 177.249 174.990 -0.318 0.000 1.309 390 C CA 0.330 58.922 59.018 -0.709 0.000 1.735 390 C CB -2.005 25.121 27.740 -1.024 0.000 1.992 390 C HN 0.068 nan 8.230 nan 0.000 0.493 391 L N 1.073 122.150 121.223 -0.243 0.000 1.989 391 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 391 L C 2.486 179.341 176.870 -0.025 0.000 1.071 391 L CA 2.182 56.931 54.840 -0.151 0.000 0.749 391 L CB -1.001 40.924 42.059 -0.224 0.000 0.890 391 L HN 0.260 nan 8.230 nan 0.000 0.431 392 M N -0.948 118.640 119.600 -0.021 0.000 2.082 392 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 392 M C 1.985 178.336 176.300 0.086 0.000 1.069 392 M CA 1.662 56.996 55.300 0.058 0.000 1.102 392 M CB -1.535 31.080 32.600 0.026 0.000 1.336 392 M HN 0.255 nan 8.290 nan 0.000 0.404 393 D N 0.178 120.605 120.400 0.046 0.000 2.117 393 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 393 D C 2.099 178.504 176.300 0.175 0.000 0.987 393 D CA 0.917 54.956 54.000 0.065 0.000 0.829 393 D CB -0.256 40.545 40.800 0.003 0.000 0.961 393 D HN 0.190 nan 8.370 nan 0.000 0.460 394 L N 0.546 121.879 121.223 0.182 0.000 2.056 394 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 394 L C 2.209 179.211 176.870 0.221 0.000 1.078 394 L CA 1.711 56.663 54.840 0.186 0.000 0.749 394 L CB -0.826 41.255 42.059 0.037 0.000 0.901 394 L HN 0.190 nan 8.230 nan 0.000 0.433 395 H N -1.410 117.730 119.070 0.115 0.000 2.319 395 H HA -0.256 4.300 4.556 -0.000 0.000 0.297 395 H C 2.142 177.563 175.328 0.155 0.000 1.097 395 H CA 1.781 57.928 56.048 0.165 0.000 1.285 395 H CB 0.380 30.203 29.762 0.103 0.000 1.368 395 H HN 0.355 nan 8.280 nan 0.000 0.495 396 Q N 0.128 119.949 119.800 0.035 0.000 2.084 396 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 396 Q C 2.317 178.341 176.000 0.041 0.000 0.978 396 Q CA 2.308 58.080 55.803 -0.051 0.000 0.844 396 Q CB -0.299 28.437 28.738 -0.003 0.000 0.898 396 Q HN 0.433 nan 8.270 nan 0.000 0.426 397 T N -0.167 114.466 114.554 0.131 0.000 2.867 397 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 397 T C 1.214 176.016 174.700 0.170 0.000 1.057 397 T CA 1.175 63.367 62.100 0.153 0.000 1.136 397 T CB -0.448 68.528 68.868 0.181 0.000 0.874 397 T HN 0.318 nan 8.240 nan 0.000 0.466 398 Y N 1.984 122.299 120.300 0.025 0.000 2.163 398 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 398 Y C 1.986 177.926 175.900 0.067 0.000 1.136 398 Y CA 0.558 58.692 58.100 0.056 0.000 1.147 398 Y CB -0.941 37.594 38.460 0.125 0.000 0.987 398 Y HN 0.155 nan 8.280 nan 0.000 0.509 399 L N 0.063 121.296 121.223 0.016 0.000 1.989 399 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 399 L C 2.245 179.112 176.870 -0.005 0.000 1.071 399 L CA 1.873 56.652 54.840 -0.103 0.000 0.749 399 L CB -0.524 41.420 42.059 -0.192 0.000 0.890 399 L HN 0.022 nan 8.230 nan 0.000 0.431 400 K N -0.089 120.335 120.400 0.039 0.000 2.487 400 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 400 K C 1.993 178.670 176.600 0.128 0.000 1.027 400 K CA 0.475 56.802 56.287 0.067 0.000 1.054 400 K CB 0.064 32.603 32.500 0.066 0.000 0.824 400 K HN 0.254 nan 8.250 nan 0.000 0.510 401 A N 2.594 125.509 122.820 0.160 0.000 1.892 401 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 401 A C -0.574 177.128 177.584 0.197 0.000 1.188 401 A CA 1.298 53.455 52.037 0.199 0.000 0.631 401 A CB -1.271 17.894 19.000 0.276 0.000 0.822 401 A HN 0.162 nan 8.150 nan 0.000 0.447 402 P HA -0.086 nan 4.420 nan 0.000 0.226 402 P C 1.100 178.468 177.300 0.112 0.000 1.153 402 P CA 0.858 64.037 63.100 0.131 0.000 0.777 402 P CB 0.046 31.803 31.700 0.095 0.000 0.794 403 Q N -1.950 117.914 119.800 0.106 0.000 2.269 403 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 403 Q C 1.013 177.065 176.000 0.087 0.000 0.946 403 Q CA 0.605 56.452 55.803 0.075 0.000 0.877 403 Q CB -1.157 27.608 28.738 0.044 0.000 0.963 403 Q HN 0.468 nan 8.270 nan 0.000 0.472 404 H N 0.439 119.540 119.070 0.052 0.000 3.073 404 H HA 0.003 4.559 4.556 -0.000 0.000 0.340 404 H C 0.953 176.310 175.328 0.048 0.000 1.054 404 H CA 0.845 56.923 56.048 0.050 0.000 1.372 404 H CB 0.902 30.698 29.762 0.057 0.000 1.314 404 H HN 0.153 nan 8.280 nan 0.000 0.603 405 A N 4.506 127.255 122.820 -0.118 0.000 1.969 405 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 405 A C 0.937 178.647 177.584 0.210 0.000 1.169 405 A CA 0.973 53.028 52.037 0.031 0.000 0.635 405 A CB 0.083 19.044 19.000 -0.065 0.000 0.810 405 A HN 0.685 nan 8.150 nan 0.000 0.445 406 Q N -0.619 119.491 119.800 0.515 0.000 2.271 406 Q HA 0.477 4.817 4.340 -0.000 0.000 0.258 406 Q C 0.205 176.319 176.000 0.191 0.000 0.936 406 Q CA -0.124 55.858 55.803 0.298 0.000 0.909 406 Q CB 1.570 30.444 28.738 0.226 0.000 1.253 406 Q HN 0.321 nan 8.270 nan 0.000 0.440 407 Q N 0.387 120.269 119.800 0.136 0.000 2.179 407 Q HA 0.179 4.519 4.340 -0.000 0.000 0.244 407 Q C 0.903 176.970 176.000 0.112 0.000 0.808 407 Q CA 0.111 55.988 55.803 0.123 0.000 0.955 407 Q CB 0.848 29.659 28.738 0.121 0.000 1.141 407 Q HN 0.577 nan 8.270 nan 0.000 0.485 408 S N 1.262 117.021 115.700 0.098 0.000 2.402 408 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 408 S C 1.883 176.552 174.600 0.113 0.000 1.030 408 S CA 1.041 59.295 58.200 0.091 0.000 1.003 408 S CB -0.087 63.159 63.200 0.077 0.000 0.813 408 S HN 0.336 nan 8.310 nan 0.000 0.477 409 I N 0.502 121.149 120.570 0.129 0.000 2.333 409 I HA -0.111 4.059 4.170 -0.000 0.000 0.246 409 I C 2.650 178.995 176.117 0.379 0.000 1.106 409 I CA 0.892 62.323 61.300 0.218 0.000 1.411 409 I CB -0.248 37.814 38.000 0.103 0.000 1.082 409 I HN 0.154 nan 8.210 nan 0.000 0.420 410 R N 0.650 121.353 120.500 0.338 0.000 2.091 410 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 410 R C 2.251 178.647 176.300 0.160 0.000 1.136 410 R CA 1.258 57.537 56.100 0.298 0.000 0.959 410 R CB -0.221 30.226 30.300 0.244 0.000 0.856 410 R HN 0.312 nan 8.270 nan 0.000 0.437 411 E N 0.772 121.052 120.200 0.134 0.000 2.085 411 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 411 E C 1.803 178.449 176.600 0.076 0.000 0.994 411 E CA 1.261 57.713 56.400 0.087 0.000 0.801 411 E CB -0.171 29.573 29.700 0.074 0.000 0.743 411 E HN 0.308 nan 8.360 nan 0.000 0.453 412 K N -0.163 120.297 120.400 0.100 0.000 2.097 412 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 412 K C 1.409 177.964 176.600 -0.075 0.000 1.049 412 K CA 1.160 57.462 56.287 0.025 0.000 0.933 412 K CB -0.144 32.373 32.500 0.028 0.000 0.717 412 K HN 0.089 nan 8.250 nan 0.000 0.442 413 Y N 0.861 121.122 120.300 -0.065 0.000 2.468 413 Y HA 0.113 4.663 4.550 -0.000 0.000 0.268 413 Y C 0.990 176.816 175.900 -0.124 0.000 1.177 413 Y CA 0.174 58.173 58.100 -0.169 0.000 1.265 413 Y CB 0.525 38.732 38.460 -0.423 0.000 1.103 413 Y HN 0.128 nan 8.280 nan 0.000 0.522 414 K N -1.339 119.078 120.400 0.029 0.000 2.374 414 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 414 K C -0.024 176.595 176.600 0.031 0.000 1.023 414 K CA -0.110 56.188 56.287 0.019 0.000 1.103 414 K CB 0.032 32.541 32.500 0.014 0.000 0.848 414 K HN 0.004 nan 8.250 nan 0.000 0.528 415 N N 1.836 120.561 118.700 0.042 0.000 2.441 415 N HA -0.057 4.683 4.740 -0.000 0.000 0.251 415 N C 0.774 176.279 175.510 -0.007 0.000 1.242 415 N CA 0.306 53.364 53.050 0.014 0.000 0.898 415 N CB 1.211 39.702 38.487 0.008 0.000 1.100 415 N HN 0.273 nan 8.380 nan 0.000 0.443 416 S N 1.473 117.151 115.700 -0.036 0.000 2.447 416 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 416 S C 1.631 176.148 174.600 -0.138 0.000 1.006 416 S CA 0.779 58.959 58.200 -0.033 0.000 0.957 416 S CB -0.192 62.999 63.200 -0.015 0.000 0.773 416 S HN 0.682 nan 8.310 nan 0.000 0.507 417 K N 0.644 120.892 120.400 -0.254 0.000 2.160 417 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 417 K C 0.482 176.613 176.600 -0.783 0.000 1.047 417 K CA 1.448 57.430 56.287 -0.508 0.000 0.930 417 K CB -0.241 31.869 32.500 -0.650 0.000 0.720 417 K HN 0.552 nan 8.250 nan 0.000 0.450 418 Y N -0.305 119.792 120.300 -0.338 0.000 2.636 418 Y HA 0.196 4.746 4.550 -0.000 0.000 0.260 418 Y C -0.401 175.331 175.900 -0.279 0.000 1.177 418 Y CA -0.454 57.422 58.100 -0.374 0.000 1.209 418 Y CB 0.309 38.622 38.460 -0.245 0.000 1.166 418 Y HN 0.157 nan 8.280 nan 0.000 0.531 419 H N -1.621 117.492 119.070 0.072 0.000 2.899 419 H HA -0.177 4.379 4.556 -0.000 0.000 0.282 419 H C 1.669 177.029 175.328 0.053 0.000 1.198 419 H CA 0.560 56.637 56.048 0.049 0.000 1.140 419 H CB -1.764 28.029 29.762 0.052 0.000 1.317 419 H HN 0.562 nan 8.280 nan 0.000 0.375 420 G N -0.015 108.861 108.800 0.126 0.000 2.321 420 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.287 420 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.287 420 G C 1.275 176.200 174.900 0.041 0.000 1.018 420 G CA 1.588 46.730 45.100 0.070 0.000 0.855 420 G HN 1.093 nan 8.290 nan 0.000 0.507 421 V N -1.750 118.197 119.914 0.055 0.000 2.913 421 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 421 V C 2.562 178.543 176.094 -0.188 0.000 1.098 421 V CA 2.367 64.669 62.300 0.002 0.000 1.121 421 V CB -0.464 31.398 31.823 0.065 0.000 0.714 421 V HN 1.148 nan 8.190 nan 0.000 0.487 422 S N 0.042 115.507 115.700 -0.391 0.000 2.555 422 S HA 0.152 4.622 4.470 -0.000 0.000 0.230 422 S C 1.583 176.099 174.600 -0.140 0.000 0.978 422 S CA 1.064 58.897 58.200 -0.613 0.000 0.934 422 S CB -0.541 62.252 63.200 -0.678 0.000 0.766 422 S HN 0.632 nan 8.310 nan 0.000 0.533 423 L N 0.413 121.604 121.223 -0.053 0.000 2.513 423 L HA 0.362 4.702 4.340 -0.000 0.000 0.222 423 L C 0.713 177.607 176.870 0.041 0.000 1.096 423 L CA -0.090 54.757 54.840 0.011 0.000 0.857 423 L CB -0.200 41.866 42.059 0.013 0.000 1.026 423 L HN 0.255 nan 8.230 nan 0.000 0.469 424 L N 1.037 122.299 121.223 0.066 0.000 2.485 424 L HA -0.035 4.305 4.340 -0.000 0.000 0.275 424 L C -0.068 176.857 176.870 0.092 0.000 1.207 424 L CA 0.235 55.131 54.840 0.095 0.000 0.855 424 L CB 0.145 42.291 42.059 0.144 0.000 1.114 424 L HN 0.208 nan 8.230 nan 0.000 0.485 425 N N 3.777 122.497 118.700 0.034 0.000 2.422 425 N HA 0.226 4.966 4.740 -0.000 0.000 0.264 425 N C -2.296 173.160 175.510 -0.090 0.000 1.063 425 N CA -0.982 52.046 53.050 -0.036 0.000 0.959 425 N CB 0.650 39.123 38.487 -0.024 0.000 1.087 425 N HN 0.390 nan 8.380 nan 0.000 0.483 426 P HA 0.140 nan 4.420 nan 0.000 0.269 426 P C -2.509 174.752 177.300 -0.066 0.000 1.209 426 P CA -0.877 61.973 63.100 -0.416 0.000 0.776 426 P CB -0.019 31.136 31.700 -0.909 0.000 0.876 427 P HA 0.011 nan 4.420 nan 0.000 0.267 427 P C 1.095 178.505 177.300 0.184 0.000 1.201 427 P CA 0.124 63.295 63.100 0.120 0.000 0.775 427 P CB 0.461 32.269 31.700 0.181 0.000 0.854 428 E N 0.382 120.660 120.200 0.130 0.000 2.072 428 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 428 E C 0.082 176.811 176.600 0.215 0.000 0.985 428 E CA 1.069 57.543 56.400 0.124 0.000 0.801 428 E CB 0.204 29.947 29.700 0.073 0.000 0.750 428 E HN 0.653 nan 8.360 nan 0.000 0.452 429 T N -2.171 112.501 114.554 0.197 0.000 2.894 429 T HA 0.473 4.823 4.350 -0.000 0.000 0.309 429 T C -0.342 174.388 174.700 0.050 0.000 1.208 429 T CA -0.989 61.222 62.100 0.186 0.000 1.016 429 T CB 1.166 70.105 68.868 0.119 0.000 1.192 429 T HN 0.009 nan 8.240 nan 0.000 0.491 430 L N 1.889 123.047 121.223 -0.109 0.000 2.439 430 L HA 0.483 4.823 4.340 -0.000 0.000 0.261 430 L C 0.719 177.533 176.870 -0.094 0.000 1.153 430 L CA -0.919 53.806 54.840 -0.191 0.000 0.808 430 L CB 0.342 42.221 42.059 -0.300 0.000 1.126 430 L HN 0.738 nan 8.230 nan 0.000 0.460 431 N N 1.587 120.207 118.700 -0.132 0.000 2.920 431 N HA 0.324 5.064 4.740 -0.000 0.000 0.310 431 N C -0.510 174.958 175.510 -0.070 0.000 1.384 431 N CA -0.113 52.915 53.050 -0.037 0.000 1.083 431 N CB -0.114 38.406 38.487 0.055 0.000 1.389 431 N HN 0.425 nan 8.380 nan 0.000 0.521 432 L N 0.000 121.167 121.223 -0.093 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 432 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502