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 2uzl_1_D 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 0.000 177.052 177.300 -0.414 0.000 1.155 176 P CA 0.000 62.783 63.100 -0.529 0.000 0.800 176 P CB 0.000 31.305 31.700 -0.658 0.000 0.726 177 D N -0.769 119.438 120.400 -0.321 0.000 2.221 177 D HA -0.125 4.520 4.640 0.008 0.000 0.204 177 D C 0.615 176.556 176.300 -0.598 0.000 0.982 177 D CA 1.740 55.467 54.000 -0.454 0.000 0.857 177 D CB 0.059 40.512 40.800 -0.579 0.000 0.934 177 D HN 0.398 nan 8.370 nan 0.000 0.475 178 Y N -0.863 119.445 120.300 0.014 0.000 2.453 178 Y HA 0.119 4.674 4.550 0.007 0.000 0.247 178 Y C 1.836 177.860 175.900 0.206 0.000 1.124 178 Y CA -0.337 57.822 58.100 0.099 0.000 1.243 178 Y CB 0.004 38.521 38.460 0.096 0.000 1.213 178 Y HN -0.071 nan 8.280 nan 0.000 0.523 179 H N 0.421 119.576 119.070 0.141 0.000 2.289 179 H HA -0.174 4.386 4.556 0.007 0.000 0.296 179 H C 1.981 177.398 175.328 0.149 0.000 1.091 179 H CA 1.955 58.077 56.048 0.124 0.000 1.274 179 H CB -0.167 29.644 29.762 0.081 0.000 1.364 179 H HN 0.220 nan 8.280 nan 0.000 0.490 180 E N 0.390 120.744 120.200 0.257 0.000 2.077 180 E HA -0.121 4.234 4.350 0.008 0.000 0.193 180 E C 1.781 178.520 176.600 0.232 0.000 0.989 180 E CA 1.134 57.666 56.400 0.219 0.000 0.800 180 E CB -0.106 29.678 29.700 0.141 0.000 0.746 180 E HN 0.378 nan 8.360 nan 0.000 0.452 181 D N -0.369 120.154 120.400 0.205 0.000 2.117 181 D HA -0.116 4.528 4.640 0.008 0.000 0.198 181 D C 2.038 178.467 176.300 0.216 0.000 0.982 181 D CA 0.874 54.991 54.000 0.194 0.000 0.828 181 D CB -0.116 40.804 40.800 0.200 0.000 0.967 181 D HN 0.274 nan 8.370 nan 0.000 0.464 182 I N 0.262 120.968 120.570 0.227 0.000 2.202 182 I HA -0.280 3.895 4.170 0.008 0.000 0.242 182 I C 2.415 178.640 176.117 0.179 0.000 1.091 182 I CA 0.989 62.411 61.300 0.203 0.000 1.368 182 I CB -0.235 37.850 38.000 0.142 0.000 1.058 182 I HN 0.048 nan 8.210 nan 0.000 0.410 183 H N 0.959 120.091 119.070 0.104 0.000 2.289 183 H HA -0.196 4.365 4.556 0.008 0.000 0.296 183 H C 2.224 177.658 175.328 0.176 0.000 1.091 183 H CA 2.563 58.682 56.048 0.117 0.000 1.274 183 H CB -0.376 29.479 29.762 0.155 0.000 1.364 183 H HN 0.144 nan 8.280 nan 0.000 0.490 184 T N -0.245 114.366 114.554 0.095 0.000 2.720 184 T HA -0.227 4.128 4.350 0.008 0.000 0.268 184 T C 1.630 176.377 174.700 0.079 0.000 1.037 184 T CA 1.617 63.747 62.100 0.051 0.000 1.144 184 T CB -0.679 68.267 68.868 0.131 0.000 0.864 184 T HN 0.472 nan 8.240 nan 0.000 0.444 185 Y N 1.722 122.028 120.300 0.009 0.000 2.220 185 Y HA 0.060 4.614 4.550 0.007 0.000 0.291 185 Y C 1.936 177.840 175.900 0.006 0.000 1.129 185 Y CA 0.785 58.893 58.100 0.013 0.000 1.161 185 Y CB -0.547 37.925 38.460 0.020 0.000 0.997 185 Y HN 0.124 nan 8.280 nan 0.000 0.522 186 L N -0.263 120.872 121.223 -0.146 0.000 2.083 186 L HA -0.224 4.121 4.340 0.008 0.000 0.209 186 L C 2.628 179.529 176.870 0.051 0.000 1.083 186 L CA 1.122 55.845 54.840 -0.195 0.000 0.752 186 L CB -0.611 41.233 42.059 -0.359 0.000 0.899 186 L HN 0.089 nan 8.230 nan 0.000 0.433 187 R N 0.633 121.182 120.500 0.082 0.000 2.091 187 R HA -0.174 4.171 4.340 0.008 0.000 0.238 187 R C 2.075 178.371 176.300 -0.008 0.000 1.136 187 R CA 1.445 57.569 56.100 0.041 0.000 0.959 187 R CB -0.546 29.696 30.300 -0.098 0.000 0.856 187 R HN 0.556 nan 8.270 nan 0.000 0.437 188 E N -0.204 119.967 120.200 -0.049 0.000 2.051 188 E HA -0.139 4.215 4.350 0.008 0.000 0.192 188 E C 2.007 178.552 176.600 -0.092 0.000 0.991 188 E CA 1.085 57.454 56.400 -0.051 0.000 0.799 188 E CB -0.079 29.605 29.700 -0.025 0.000 0.748 188 E HN 0.089 nan 8.360 nan 0.000 0.449 189 M N 0.929 120.401 119.600 -0.213 0.000 2.132 189 M HA -0.136 4.349 4.480 0.008 0.000 0.263 189 M C 2.201 178.457 176.300 -0.073 0.000 1.065 189 M CA 1.510 56.686 55.300 -0.207 0.000 1.122 189 M CB -1.065 31.294 32.600 -0.401 0.000 1.365 189 M HN 0.177 nan 8.290 nan 0.000 0.411 190 E N -0.032 120.164 120.200 -0.005 0.000 2.171 190 E HA -0.155 4.199 4.350 0.008 0.000 0.197 190 E C 1.753 178.370 176.600 0.028 0.000 0.997 190 E CA 1.735 58.168 56.400 0.055 0.000 0.810 190 E CB -0.663 29.118 29.700 0.134 0.000 0.738 190 E HN 0.304 nan 8.360 nan 0.000 0.467 191 V N 1.299 121.220 119.914 0.013 0.000 2.427 191 V HA -0.196 3.929 4.120 0.008 0.000 0.248 191 V C 2.305 178.402 176.094 0.006 0.000 1.051 191 V CA 2.090 64.397 62.300 0.012 0.000 1.048 191 V CB -0.441 31.389 31.823 0.011 0.000 0.666 191 V HN 0.238 nan 8.190 nan 0.000 0.456 192 K N -0.860 119.537 120.400 -0.005 0.000 2.103 192 K HA -0.075 4.249 4.320 0.008 0.000 0.204 192 K C 2.001 178.601 176.600 -0.001 0.000 1.052 192 K CA 1.482 57.766 56.287 -0.005 0.000 0.945 192 K CB -0.271 32.221 32.500 -0.013 0.000 0.722 192 K HN 0.405 nan 8.250 nan 0.000 0.443 193 C N 2.155 121.456 119.300 0.000 0.000 2.618 193 C HA 0.056 4.520 4.460 0.008 0.000 0.264 193 C C 0.889 175.895 174.990 0.026 0.000 1.334 193 C CA -0.552 58.473 59.018 0.011 0.000 1.731 193 C CB -0.799 26.947 27.740 0.011 0.000 1.852 193 C HN 0.329 nan 8.230 nan 0.000 0.566 194 K N 2.465 122.881 120.400 0.028 0.000 2.382 194 K HA 0.175 4.500 4.320 0.008 0.000 0.275 194 K C -2.681 173.942 176.600 0.038 0.000 1.009 194 K CA -0.561 55.749 56.287 0.039 0.000 0.970 194 K CB -0.018 32.504 32.500 0.037 0.000 0.934 194 K HN 0.051 nan 8.250 nan 0.000 0.479 195 P HA 0.026 nan 4.420 nan 0.000 0.270 195 P C -0.716 176.635 177.300 0.086 0.000 1.227 195 P CA -0.158 62.983 63.100 0.068 0.000 0.788 195 P CB 0.268 32.048 31.700 0.133 0.000 0.926 196 K N 1.423 121.885 120.400 0.104 0.000 2.419 196 K HA 0.005 4.329 4.320 0.008 0.000 0.282 196 K C 1.285 177.982 176.600 0.163 0.000 1.056 196 K CA 0.126 56.483 56.287 0.117 0.000 1.035 196 K CB 0.100 32.667 32.500 0.112 0.000 0.921 196 K HN 0.201 nan 8.250 nan 0.000 0.472 197 V N 3.113 123.061 119.914 0.057 0.000 2.282 197 V HA -0.179 3.946 4.120 0.008 0.000 0.249 197 V C 1.253 177.309 176.094 -0.062 0.000 1.057 197 V CA 2.591 64.888 62.300 -0.006 0.000 1.032 197 V CB -0.295 31.494 31.823 -0.057 0.000 0.645 197 V HN 0.898 nan 8.190 nan 0.000 0.447 198 G N -1.562 107.207 108.800 -0.051 0.000 4.125 198 G HA2 0.137 4.102 3.960 0.008 0.000 0.301 198 G HA3 0.137 4.102 3.960 0.008 0.000 0.301 198 G C 0.553 175.398 174.900 -0.092 0.000 1.273 198 G CA 0.341 45.375 45.100 -0.108 0.000 1.095 198 G HN 0.770 nan 8.290 nan 0.000 0.582 199 Y N -1.507 118.781 120.300 -0.020 0.000 2.509 199 Y HA 0.152 4.706 4.550 0.007 0.000 0.293 199 Y C 2.097 177.991 175.900 -0.010 0.000 1.133 199 Y CA 0.589 58.679 58.100 -0.016 0.000 1.283 199 Y CB -0.124 38.328 38.460 -0.013 0.000 1.001 199 Y HN 0.245 nan 8.280 nan 0.000 0.555 200 M N 1.161 120.477 119.600 -0.473 0.000 2.236 200 M HA 0.005 4.490 4.480 0.008 0.000 0.266 200 M C 2.056 178.300 176.300 -0.094 0.000 1.070 200 M CA 1.461 56.587 55.300 -0.290 0.000 1.137 200 M CB -0.448 31.896 32.600 -0.426 0.000 1.378 200 M HN 0.190 nan 8.290 nan 0.000 0.426 201 K N -0.152 120.186 120.400 -0.103 0.000 2.280 201 K HA -0.145 4.179 4.320 0.008 0.000 0.202 201 K C 0.951 177.541 176.600 -0.017 0.000 1.047 201 K CA 1.071 57.325 56.287 -0.055 0.000 0.942 201 K CB 0.070 32.534 32.500 -0.061 0.000 0.739 201 K HN 0.343 nan 8.250 nan 0.000 0.457 202 K N 0.122 120.528 120.400 0.009 0.000 2.372 202 K HA 0.096 4.420 4.320 0.008 0.000 0.200 202 K C -0.173 176.456 176.600 0.048 0.000 1.022 202 K CA -0.081 56.223 56.287 0.029 0.000 1.125 202 K CB 0.775 33.296 32.500 0.035 0.000 0.855 202 K HN -0.005 nan 8.250 nan 0.000 0.524 203 Q N 0.809 120.646 119.800 0.061 0.000 2.331 203 Q HA 0.142 4.487 4.340 0.008 0.000 0.257 203 Q C -2.060 173.964 176.000 0.040 0.000 0.957 203 Q CA -1.672 54.173 55.803 0.071 0.000 0.923 203 Q CB 1.491 30.302 28.738 0.121 0.000 1.212 203 Q HN 0.011 nan 8.270 nan 0.000 0.443 204 P HA -0.019 nan 4.420 nan 0.000 0.227 204 P C 0.355 177.668 177.300 0.021 0.000 1.161 204 P CA 0.778 63.890 63.100 0.020 0.000 0.788 204 P CB 0.617 32.327 31.700 0.016 0.000 0.822 205 D N -1.143 119.275 120.400 0.030 0.000 2.469 205 D HA 0.120 4.765 4.640 0.008 0.000 0.240 205 D C 0.680 177.000 176.300 0.033 0.000 1.087 205 D CA -0.005 54.012 54.000 0.028 0.000 0.876 205 D CB 0.404 41.221 40.800 0.029 0.000 1.160 205 D HN 0.126 nan 8.370 nan 0.000 0.497 206 I N -0.321 120.277 120.570 0.048 0.000 2.577 206 I HA 0.597 4.772 4.170 0.008 0.000 0.305 206 I C -0.055 176.090 176.117 0.046 0.000 0.986 206 I CA -0.655 60.678 61.300 0.055 0.000 1.189 206 I CB 1.967 40.016 38.000 0.082 0.000 1.355 206 I HN -0.163 nan 8.210 nan 0.000 0.476 207 T N -0.203 114.374 114.554 0.038 0.000 2.926 207 T HA 0.366 4.721 4.350 0.008 0.000 0.289 207 T C 0.638 175.350 174.700 0.020 0.000 1.054 207 T CA -0.845 61.265 62.100 0.017 0.000 1.015 207 T CB 1.458 70.331 68.868 0.008 0.000 1.167 207 T HN 0.612 nan 8.240 nan 0.000 0.526 208 N N 0.695 119.392 118.700 -0.005 0.000 2.149 208 N HA -0.127 4.617 4.740 0.008 0.000 0.188 208 N C 1.999 177.531 175.510 0.036 0.000 1.019 208 N CA 1.498 54.551 53.050 0.004 0.000 0.857 208 N CB -0.608 37.868 38.487 -0.018 0.000 0.997 208 N HN 0.661 nan 8.380 nan 0.000 0.426 209 S N 0.571 116.288 115.700 0.027 0.000 2.368 209 S HA -0.015 4.459 4.470 0.008 0.000 0.225 209 S C 1.963 176.594 174.600 0.052 0.000 1.030 209 S CA 0.850 59.072 58.200 0.037 0.000 0.999 209 S CB -0.022 63.187 63.200 0.015 0.000 0.844 209 S HN 0.213 nan 8.310 nan 0.000 0.459 210 M N 0.607 120.235 119.600 0.046 0.000 2.175 210 M HA -0.040 4.445 4.480 0.008 0.000 0.264 210 M C 2.498 178.842 176.300 0.073 0.000 1.063 210 M CA 1.363 56.694 55.300 0.052 0.000 1.119 210 M CB -0.382 32.245 32.600 0.045 0.000 1.377 210 M HN 0.313 nan 8.290 nan 0.000 0.415 211 R N 0.786 121.337 120.500 0.084 0.000 2.081 211 R HA -0.131 4.214 4.340 0.008 0.000 0.235 211 R C 2.119 178.483 176.300 0.106 0.000 1.131 211 R CA 1.633 57.796 56.100 0.105 0.000 0.960 211 R CB -0.258 30.114 30.300 0.120 0.000 0.856 211 R HN 0.354 nan 8.270 nan 0.000 0.436 212 A N 1.059 123.941 122.820 0.102 0.000 1.940 212 A HA -0.132 4.193 4.320 0.008 0.000 0.219 212 A C 2.115 179.775 177.584 0.126 0.000 1.176 212 A CA 1.357 53.465 52.037 0.119 0.000 0.631 212 A CB -0.397 18.695 19.000 0.154 0.000 0.814 212 A HN 0.378 nan 8.150 nan 0.000 0.446 213 I N -1.178 119.463 120.570 0.118 0.000 2.406 213 I HA -0.144 4.031 4.170 0.008 0.000 0.249 213 I C 2.384 178.601 176.117 0.167 0.000 1.122 213 I CA 0.857 62.232 61.300 0.124 0.000 1.431 213 I CB -0.220 37.829 38.000 0.081 0.000 1.087 213 I HN 0.387 nan 8.210 nan 0.000 0.424 214 L N 0.656 121.972 121.223 0.156 0.000 2.056 214 L HA -0.127 4.218 4.340 0.008 0.000 0.207 214 L C 2.365 179.400 176.870 0.275 0.000 1.078 214 L CA 1.757 56.734 54.840 0.228 0.000 0.749 214 L CB -0.342 41.816 42.059 0.166 0.000 0.901 214 L HN -0.055 nan 8.230 nan 0.000 0.433 215 V N -0.241 119.773 119.914 0.168 0.000 2.358 215 V HA -0.300 3.825 4.120 0.008 0.000 0.246 215 V C 2.271 178.422 176.094 0.094 0.000 1.047 215 V CA 1.987 64.350 62.300 0.105 0.000 1.035 215 V CB -0.837 31.015 31.823 0.049 0.000 0.658 215 V HN 0.550 nan 8.190 nan 0.000 0.452 216 D N -1.163 119.306 120.400 0.116 0.000 2.123 216 D HA -0.277 4.368 4.640 0.008 0.000 0.196 216 D C 1.874 178.270 176.300 0.160 0.000 0.992 216 D CA 1.681 55.748 54.000 0.112 0.000 0.833 216 D CB -0.211 40.663 40.800 0.123 0.000 0.954 216 D HN 0.549 nan 8.370 nan 0.000 0.455 217 W N 0.832 122.161 121.300 0.048 0.000 2.338 217 W HA -0.109 4.556 4.660 0.007 0.000 0.304 217 W C 1.671 178.231 176.519 0.069 0.000 1.212 217 W CA 1.212 58.592 57.345 0.057 0.000 1.264 217 W CB -0.388 29.106 29.460 0.058 0.000 1.142 217 W HN 0.037 nan 8.180 nan 0.000 0.512 218 L N -0.180 121.031 121.223 -0.020 0.000 2.141 218 L HA -0.227 4.118 4.340 0.008 0.000 0.209 218 L C 2.279 179.060 176.870 -0.147 0.000 1.094 218 L CA 1.040 55.760 54.840 -0.201 0.000 0.763 218 L CB -1.153 40.889 42.059 -0.028 0.000 0.908 218 L HN -0.143 nan 8.230 nan 0.000 0.437 219 V N -0.070 119.808 119.914 -0.060 0.000 2.332 219 V HA -0.307 3.818 4.120 0.008 0.000 0.248 219 V C 2.351 178.419 176.094 -0.044 0.000 1.055 219 V CA 1.932 64.217 62.300 -0.026 0.000 1.038 219 V CB -0.507 31.325 31.823 0.016 0.000 0.651 219 V HN 0.478 nan 8.190 nan 0.000 0.450 220 E N -0.178 119.972 120.200 -0.083 0.000 2.047 220 E HA -0.157 4.198 4.350 0.008 0.000 0.191 220 E C 2.278 178.787 176.600 -0.153 0.000 0.987 220 E CA 1.409 57.753 56.400 -0.094 0.000 0.799 220 E CB -0.230 29.428 29.700 -0.070 0.000 0.752 220 E HN 0.446 nan 8.360 nan 0.000 0.449 221 V N 0.969 120.692 119.914 -0.319 0.000 2.282 221 V HA -0.262 3.863 4.120 0.008 0.000 0.249 221 V C 2.366 178.454 176.094 -0.011 0.000 1.057 221 V CA 2.104 64.266 62.300 -0.230 0.000 1.032 221 V CB -1.098 30.436 31.823 -0.483 0.000 0.645 221 V HN 0.442 nan 8.190 nan 0.000 0.447 222 G N -0.733 108.047 108.800 -0.034 0.000 2.418 222 G HA2 -0.224 3.741 3.960 0.008 0.000 0.217 222 G HA3 -0.224 3.741 3.960 0.008 0.000 0.217 222 G C 1.502 176.430 174.900 0.046 0.000 1.158 222 G CA 0.677 45.802 45.100 0.041 0.000 0.771 222 G HN 0.474 nan 8.290 nan 0.000 0.545 223 E N 0.352 120.558 120.200 0.010 0.000 2.072 223 E HA -0.098 4.257 4.350 0.008 0.000 0.191 223 E C 2.358 178.933 176.600 -0.041 0.000 0.985 223 E CA 1.145 57.546 56.400 0.001 0.000 0.801 223 E CB -0.163 29.537 29.700 -0.001 0.000 0.750 223 E HN 0.524 nan 8.360 nan 0.000 0.452 224 E N -0.175 119.976 120.200 -0.081 0.000 2.072 224 E HA -0.145 4.209 4.350 0.008 0.000 0.191 224 E C 1.100 177.482 176.600 -0.364 0.000 0.985 224 E CA 1.048 57.316 56.400 -0.218 0.000 0.801 224 E CB -0.192 29.357 29.700 -0.252 0.000 0.750 224 E HN 0.296 nan 8.360 nan 0.000 0.452 225 Y N -0.158 120.107 120.300 -0.058 0.000 2.468 225 Y HA 0.276 4.830 4.550 0.008 0.000 0.268 225 Y C 0.090 175.979 175.900 -0.019 0.000 1.177 225 Y CA -0.011 58.055 58.100 -0.056 0.000 1.265 225 Y CB 0.390 38.786 38.460 -0.107 0.000 1.103 225 Y HN -0.141 nan 8.280 nan 0.000 0.522 226 K N 0.386 120.822 120.400 0.061 0.000 3.071 226 K HA -0.194 4.131 4.320 0.008 0.000 0.265 226 K C -0.770 175.886 176.600 0.094 0.000 1.060 226 K CA 0.274 56.595 56.287 0.057 0.000 0.767 226 K CB -1.760 30.760 32.500 0.032 0.000 1.241 226 K HN 0.330 nan 8.250 nan 0.000 0.486 227 L N 0.800 122.090 121.223 0.112 0.000 2.439 227 L HA 0.188 4.533 4.340 0.008 0.000 0.261 227 L C 1.207 178.142 176.870 0.107 0.000 1.153 227 L CA -0.913 53.997 54.840 0.117 0.000 0.808 227 L CB 0.494 42.629 42.059 0.127 0.000 1.126 227 L HN 0.127 nan 8.230 nan 0.000 0.460 228 Q N 1.176 121.040 119.800 0.106 0.000 2.395 228 Q HA -0.010 4.335 4.340 0.008 0.000 0.271 228 Q C 0.703 176.780 176.000 0.129 0.000 1.026 228 Q CA 0.085 55.953 55.803 0.108 0.000 0.900 228 Q CB 0.348 29.142 28.738 0.092 0.000 1.266 228 Q HN 0.444 nan 8.270 nan 0.000 0.430 229 N N 1.608 120.401 118.700 0.156 0.000 2.272 229 N HA -0.196 4.549 4.740 0.008 0.000 0.185 229 N C 1.388 177.035 175.510 0.228 0.000 1.014 229 N CA 1.058 54.234 53.050 0.211 0.000 0.870 229 N CB 0.100 38.732 38.487 0.242 0.000 0.975 229 N HN 0.558 nan 8.380 nan 0.000 0.433 230 E N 0.481 120.753 120.200 0.121 0.000 2.077 230 E HA -0.077 4.277 4.350 0.008 0.000 0.193 230 E C 1.532 178.191 176.600 0.098 0.000 0.989 230 E CA 1.426 57.874 56.400 0.079 0.000 0.800 230 E CB -0.440 29.285 29.700 0.042 0.000 0.746 230 E HN 0.199 nan 8.360 nan 0.000 0.452 231 T N 1.364 115.976 114.554 0.097 0.000 2.737 231 T HA -0.158 4.197 4.350 0.008 0.000 0.269 231 T C 1.714 176.427 174.700 0.021 0.000 1.040 231 T CA 1.230 63.374 62.100 0.073 0.000 1.142 231 T CB -0.283 68.645 68.868 0.100 0.000 0.861 231 T HN 0.173 nan 8.240 nan 0.000 0.456 232 L N -0.196 121.059 121.223 0.054 0.000 2.027 232 L HA -0.128 4.216 4.340 0.008 0.000 0.206 232 L C 2.475 179.303 176.870 -0.071 0.000 1.074 232 L CA 1.865 56.702 54.840 -0.005 0.000 0.745 232 L CB -0.383 41.686 42.059 0.016 0.000 0.898 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 H N -0.344 118.684 119.070 -0.070 0.000 2.352 233 H HA -0.184 4.377 4.556 0.008 0.000 0.299 233 H C 2.222 177.441 175.328 -0.181 0.000 1.097 233 H CA 1.933 57.926 56.048 -0.091 0.000 1.311 233 H CB -0.135 29.592 29.762 -0.058 0.000 1.377 233 H HN 0.244 nan 8.280 nan 0.000 0.504 234 L N -0.416 120.721 121.223 -0.143 0.000 1.994 234 L HA -0.203 4.141 4.340 0.008 0.000 0.208 234 L C 2.792 179.122 176.870 -0.899 0.000 1.071 234 L CA 1.036 55.572 54.840 -0.507 0.000 0.745 234 L CB -0.667 41.090 42.059 -0.504 0.000 0.892 234 L HN 0.342 nan 8.230 nan 0.000 0.431 235 A N -0.188 122.263 122.820 -0.615 0.000 1.903 235 A HA -0.213 4.112 4.320 0.008 0.000 0.219 235 A C 2.341 179.790 177.584 -0.225 0.000 1.191 235 A CA 2.296 54.094 52.037 -0.398 0.000 0.638 235 A CB -1.056 17.850 19.000 -0.157 0.000 0.823 235 A HN 0.226 nan 8.150 nan 0.000 0.451 236 V N 1.071 120.881 119.914 -0.173 0.000 2.295 236 V HA -0.307 3.818 4.120 0.008 0.000 0.246 236 V C 2.514 178.579 176.094 -0.048 0.000 1.049 236 V CA 2.158 64.408 62.300 -0.084 0.000 1.024 236 V CB -1.045 30.721 31.823 -0.095 0.000 0.648 236 V HN 0.759 nan 8.190 nan 0.000 0.447 237 N N -0.270 118.374 118.700 -0.093 0.000 2.060 237 N HA -0.253 4.492 4.740 0.008 0.000 0.195 237 N C 1.946 177.516 175.510 0.101 0.000 1.028 237 N CA 2.212 55.250 53.050 -0.020 0.000 0.861 237 N CB -0.215 38.240 38.487 -0.054 0.000 1.029 237 N HN 0.510 nan 8.380 nan 0.000 0.428 238 Y N 1.173 121.451 120.300 -0.037 0.000 2.181 238 Y HA -0.036 4.519 4.550 0.007 0.000 0.288 238 Y C 2.489 178.382 175.900 -0.012 0.000 1.146 238 Y CA 0.261 58.333 58.100 -0.046 0.000 1.164 238 Y CB -0.854 37.553 38.460 -0.088 0.000 0.982 238 Y HN 0.072 nan 8.280 nan 0.000 0.515 239 I N -0.007 120.645 120.570 0.137 0.000 2.142 239 I HA -0.293 3.881 4.170 0.008 0.000 0.240 239 I C 2.068 178.226 176.117 0.069 0.000 1.078 239 I CA 1.660 63.011 61.300 0.083 0.000 1.343 239 I CB -0.362 37.669 38.000 0.051 0.000 1.046 239 I HN 0.074 nan 8.210 nan 0.000 0.405 240 D N 0.566 120.995 120.400 0.049 0.000 2.144 240 D HA -0.153 4.491 4.640 0.008 0.000 0.199 240 D C 2.372 178.558 176.300 -0.190 0.000 0.984 240 D CA 1.197 55.180 54.000 -0.029 0.000 0.834 240 D CB -0.189 40.689 40.800 0.130 0.000 0.955 240 D HN 0.281 nan 8.370 nan 0.000 0.465 241 R N -0.499 119.978 120.500 -0.038 0.000 2.075 241 R HA -0.068 4.277 4.340 0.008 0.000 0.232 241 R C 2.257 178.509 176.300 -0.079 0.000 1.126 241 R CA 0.579 56.649 56.100 -0.051 0.000 0.963 241 R CB -0.439 29.875 30.300 0.024 0.000 0.858 241 R HN 0.135 nan 8.270 nan 0.000 0.435 242 F N 1.393 121.256 119.950 -0.146 0.000 2.091 242 F HA -0.190 4.342 4.527 0.008 0.000 0.299 242 F C 1.693 177.370 175.800 -0.205 0.000 1.103 242 F CA 1.570 59.480 58.000 -0.148 0.000 1.228 242 F CB -0.069 38.866 39.000 -0.107 0.000 0.984 242 F HN -0.078 nan 8.300 nan 0.000 0.477 243 L N -0.902 120.228 121.223 -0.155 0.000 2.552 243 L HA -0.100 4.245 4.340 0.008 0.000 0.227 243 L C 2.217 178.711 176.870 -0.627 0.000 1.146 243 L CA 0.480 55.111 54.840 -0.348 0.000 0.858 243 L CB -0.678 41.184 42.059 -0.328 0.000 0.969 243 L HN 0.048 nan 8.230 nan 0.000 0.451 244 S N -0.315 115.020 115.700 -0.608 0.000 2.423 244 S HA -0.101 4.374 4.470 0.008 0.000 0.231 244 S C 1.909 176.386 174.600 -0.204 0.000 1.014 244 S CA 1.532 59.516 58.200 -0.361 0.000 0.965 244 S CB 0.038 63.103 63.200 -0.225 0.000 0.785 244 S HN 0.626 nan 8.310 nan 0.000 0.495 245 S N -0.938 114.603 115.700 -0.265 0.000 2.632 245 S HA 0.414 4.888 4.470 0.008 0.000 0.237 245 S C 0.164 174.601 174.600 -0.270 0.000 1.037 245 S CA -0.412 57.652 58.200 -0.226 0.000 1.009 245 S CB 0.299 63.370 63.200 -0.216 0.000 0.974 245 S HN 0.113 nan 8.310 nan 0.000 0.544 246 M N 2.183 121.567 119.600 -0.361 0.000 2.190 246 M HA 0.488 4.973 4.480 0.008 0.000 0.312 246 M C -0.490 175.715 176.300 -0.159 0.000 0.990 246 M CA -0.383 54.704 55.300 -0.356 0.000 0.927 246 M CB 1.376 33.501 32.600 -0.792 0.000 1.571 246 M HN 0.059 nan 8.290 nan 0.000 0.427 247 S N 2.256 117.908 115.700 -0.080 0.000 2.528 247 S HA 0.615 5.089 4.470 0.008 0.000 0.277 247 S C -0.495 174.120 174.600 0.024 0.000 1.297 247 S CA -0.366 57.828 58.200 -0.010 0.000 1.052 247 S CB 0.335 63.531 63.200 -0.006 0.000 0.917 247 S HN 0.501 nan 8.310 nan 0.000 0.492 248 V N 6.249 126.197 119.914 0.057 0.000 2.686 248 V HA 0.388 4.513 4.120 0.008 0.000 0.306 248 V C -0.267 175.865 176.094 0.064 0.000 1.065 248 V CA -0.801 61.548 62.300 0.081 0.000 0.894 248 V CB 1.859 33.760 31.823 0.130 0.000 1.004 248 V HN 0.778 nan 8.190 nan 0.000 0.424 249 L N 4.533 125.789 121.223 0.054 0.000 2.436 249 L HA 0.392 4.736 4.340 0.008 0.000 0.265 249 L C 2.033 178.933 176.870 0.050 0.000 1.168 249 L CA -0.376 54.491 54.840 0.046 0.000 0.815 249 L CB 0.608 42.691 42.059 0.039 0.000 1.109 249 L HN 0.839 nan 8.230 nan 0.000 0.462 250 R N 1.613 122.138 120.500 0.042 0.000 2.117 250 R HA -0.148 4.197 4.340 0.008 0.000 0.243 250 R C 1.534 177.860 176.300 0.043 0.000 1.143 250 R CA 1.645 57.769 56.100 0.039 0.000 0.968 250 R CB -0.846 29.469 30.300 0.026 0.000 0.863 250 R HN 0.840 nan 8.270 nan 0.000 0.444 251 G N 0.744 109.573 108.800 0.049 0.000 2.534 251 G HA2 -0.114 3.851 3.960 0.008 0.000 0.217 251 G HA3 -0.114 3.851 3.960 0.008 0.000 0.217 251 G C 1.231 176.221 174.900 0.150 0.000 1.128 251 G CA 0.102 45.245 45.100 0.071 0.000 0.784 251 G HN 0.157 nan 8.290 nan 0.000 0.542 252 K N -0.090 120.370 120.400 0.101 0.000 2.353 252 K HA 0.325 4.650 4.320 0.008 0.000 0.195 252 K C 2.069 178.663 176.600 -0.011 0.000 1.031 252 K CA -0.398 55.919 56.287 0.050 0.000 1.079 252 K CB -0.006 32.506 32.500 0.021 0.000 0.857 252 K HN 0.262 nan 8.250 nan 0.000 0.535 253 L N 1.203 122.446 121.223 0.033 0.000 2.043 253 L HA -0.255 4.090 4.340 0.008 0.000 0.212 253 L C 2.468 179.334 176.870 -0.007 0.000 1.075 253 L CA 1.767 56.620 54.840 0.022 0.000 0.752 253 L CB -0.068 42.019 42.059 0.045 0.000 0.891 253 L HN 0.333 nan 8.230 nan 0.000 0.432 254 Q N -0.726 119.086 119.800 0.019 0.000 2.172 254 Q HA -0.223 4.122 4.340 0.008 0.000 0.200 254 Q C 2.224 178.193 176.000 -0.053 0.000 0.964 254 Q CA 0.875 56.682 55.803 0.007 0.000 0.855 254 Q CB 0.075 28.798 28.738 -0.026 0.000 0.918 254 Q HN 0.402 nan 8.270 nan 0.000 0.444 255 L N 0.256 121.246 121.223 -0.388 0.000 1.990 255 L HA -0.205 4.140 4.340 0.008 0.000 0.213 255 L C 2.208 178.853 176.870 -0.374 0.000 1.072 255 L CA 1.616 56.006 54.840 -0.750 0.000 0.755 255 L CB -0.824 40.575 42.059 -1.099 0.000 0.889 255 L HN 0.073 nan 8.230 nan 0.000 0.432 256 V N -0.093 119.639 119.914 -0.303 0.000 2.287 256 V HA -0.270 3.854 4.120 0.008 0.000 0.248 256 V C 2.618 178.583 176.094 -0.214 0.000 1.053 256 V CA 1.910 64.002 62.300 -0.347 0.000 1.027 256 V CB -1.794 29.827 31.823 -0.337 0.000 0.646 256 V HN 0.634 nan 8.190 nan 0.000 0.447 257 G N -0.658 108.104 108.800 -0.064 0.000 2.450 257 G HA2 -0.244 3.720 3.960 0.008 0.000 0.220 257 G HA3 -0.244 3.720 3.960 0.008 0.000 0.220 257 G C 1.664 176.615 174.900 0.085 0.000 1.130 257 G CA 1.627 46.766 45.100 0.064 0.000 0.760 257 G HN 0.500 nan 8.290 nan 0.000 0.557 258 T N 1.400 116.000 114.554 0.077 0.000 2.770 258 T HA 0.138 4.492 4.350 0.008 0.000 0.263 258 T C 2.842 177.419 174.700 -0.205 0.000 1.039 258 T CA 1.275 63.421 62.100 0.077 0.000 1.142 258 T CB -0.339 68.638 68.868 0.181 0.000 0.868 258 T HN 0.343 nan 8.240 nan 0.000 0.435 259 A N 1.362 124.048 122.820 -0.222 0.000 1.972 259 A HA 0.214 4.539 4.320 0.008 0.000 0.219 259 A C 2.557 179.998 177.584 -0.240 0.000 1.169 259 A CA 1.697 53.572 52.037 -0.270 0.000 0.635 259 A CB -0.913 17.931 19.000 -0.261 0.000 0.810 259 A HN 0.493 nan 8.150 nan 0.000 0.446 260 A N -1.263 121.454 122.820 -0.171 0.000 1.929 260 A HA -0.017 4.308 4.320 0.008 0.000 0.216 260 A C 2.106 179.681 177.584 -0.016 0.000 1.176 260 A CA 1.965 53.986 52.037 -0.026 0.000 0.628 260 A CB -0.398 18.601 19.000 -0.003 0.000 0.816 260 A HN 0.479 nan 8.150 nan 0.000 0.444 261 M N -0.836 118.693 119.600 -0.118 0.000 2.254 261 M HA 0.030 4.515 4.480 0.008 0.000 0.265 261 M C 1.771 177.899 176.300 -0.286 0.000 1.066 261 M CA 1.096 56.327 55.300 -0.115 0.000 1.123 261 M CB -0.531 32.066 32.600 -0.004 0.000 1.388 261 M HN 0.361 nan 8.290 nan 0.000 0.425 262 L N -0.457 120.366 121.223 -0.668 0.000 2.056 262 L HA -0.101 4.244 4.340 0.008 0.000 0.207 262 L C 1.971 178.719 176.870 -0.203 0.000 1.078 262 L CA 1.833 56.230 54.840 -0.738 0.000 0.749 262 L CB -0.707 40.872 42.059 -0.799 0.000 0.901 262 L HN 0.363 nan 8.230 nan 0.000 0.433 263 L N -0.684 120.473 121.223 -0.110 0.000 2.027 263 L HA -0.167 4.178 4.340 0.008 0.000 0.206 263 L C 2.705 179.696 176.870 0.201 0.000 1.074 263 L CA 1.222 56.075 54.840 0.021 0.000 0.745 263 L CB -0.959 41.068 42.059 -0.054 0.000 0.898 263 L HN 0.375 nan 8.230 nan 0.000 0.433 264 A N -0.533 122.457 122.820 0.283 0.000 1.917 264 A HA -0.235 4.089 4.320 0.008 0.000 0.219 264 A C 2.498 180.211 177.584 0.216 0.000 1.182 264 A CA 2.308 54.493 52.037 0.248 0.000 0.633 264 A CB -0.686 18.308 19.000 -0.010 0.000 0.819 264 A HN 0.407 nan 8.150 nan 0.000 0.448 265 S N -0.425 115.368 115.700 0.155 0.000 2.356 265 S HA -0.157 4.317 4.470 0.008 0.000 0.223 265 S C 1.970 176.663 174.600 0.154 0.000 1.032 265 S CA 1.692 59.993 58.200 0.169 0.000 1.005 265 S CB -0.249 63.088 63.200 0.230 0.000 0.867 265 S HN 0.640 nan 8.310 nan 0.000 0.449 266 K N 0.110 120.596 120.400 0.143 0.000 2.057 266 K HA -0.079 4.245 4.320 0.008 0.000 0.207 266 K C 1.858 178.537 176.600 0.132 0.000 1.049 266 K CA 1.388 57.746 56.287 0.118 0.000 0.931 266 K CB -0.283 32.276 32.500 0.097 0.000 0.714 266 K HN 0.315 nan 8.250 nan 0.000 0.440 267 F N 1.720 121.706 119.950 0.061 0.000 2.084 267 F HA -0.200 4.331 4.527 0.008 0.000 0.296 267 F C 2.310 178.138 175.800 0.046 0.000 1.111 267 F CA 1.690 59.729 58.000 0.064 0.000 1.224 267 F CB 0.094 39.163 39.000 0.115 0.000 0.991 267 F HN -0.060 nan 8.300 nan 0.000 0.471 268 E N 0.100 120.425 120.200 0.209 0.000 2.216 268 E HA 0.007 4.361 4.350 0.008 0.000 0.192 268 E C 0.222 176.832 176.600 0.017 0.000 0.973 268 E CA 0.261 56.725 56.400 0.107 0.000 0.851 268 E CB -0.080 29.748 29.700 0.213 0.000 0.804 268 E HN 0.237 nan 8.360 nan 0.000 0.477 269 E N 0.289 120.511 120.200 0.036 0.000 2.301 269 E HA 0.116 4.471 4.350 0.008 0.000 0.275 269 E C 1.282 177.841 176.600 -0.069 0.000 1.030 269 E CA -0.187 56.223 56.400 0.017 0.000 0.852 269 E CB 1.203 30.951 29.700 0.079 0.000 1.060 269 E HN 0.179 nan 8.360 nan 0.000 0.401 270 I N 0.958 121.447 120.570 -0.135 0.000 2.226 270 I HA -0.241 3.933 4.170 0.008 0.000 0.245 270 I C 0.295 176.099 176.117 -0.521 0.000 1.100 270 I CA 1.345 62.422 61.300 -0.372 0.000 1.374 270 I CB -0.065 37.646 38.000 -0.481 0.000 1.057 270 I HN 0.358 nan 8.210 nan 0.000 0.413 271 Y N 1.412 121.732 120.300 0.033 0.000 2.749 271 Y HA 0.394 4.949 4.550 0.008 0.000 0.343 271 Y C -2.390 173.543 175.900 0.056 0.000 1.015 271 Y CA -3.367 54.757 58.100 0.040 0.000 1.270 271 Y CB -0.101 38.380 38.460 0.035 0.000 1.097 271 Y HN -0.058 nan 8.280 nan 0.000 0.571 272 P HA 0.212 nan 4.420 nan 0.000 0.275 272 P C -2.502 174.882 177.300 0.140 0.000 1.227 272 P CA -1.394 61.804 63.100 0.163 0.000 0.781 272 P CB 0.452 32.245 31.700 0.155 0.000 0.906 273 P HA 0.036 nan 4.420 nan 0.000 0.267 273 P C 0.121 177.428 177.300 0.011 0.000 1.200 273 P CA -0.050 62.959 63.100 -0.151 0.000 0.772 273 P CB 0.347 31.549 31.700 -0.830 0.000 0.855 274 E N 0.709 120.908 120.200 -0.001 0.000 2.369 274 E HA 0.073 4.427 4.350 0.008 0.000 0.255 274 E C 0.405 177.098 176.600 0.156 0.000 1.172 274 E CA -0.825 55.627 56.400 0.087 0.000 0.932 274 E CB 0.269 30.007 29.700 0.064 0.000 1.040 274 E HN 0.039 nan 8.360 nan 0.000 0.454 275 V N 1.238 121.266 119.914 0.190 0.000 2.358 275 V HA -0.282 3.843 4.120 0.008 0.000 0.246 275 V C 2.432 178.644 176.094 0.197 0.000 1.047 275 V CA 2.274 64.717 62.300 0.238 0.000 1.035 275 V CB -1.216 30.694 31.823 0.145 0.000 0.658 275 V HN 0.865 nan 8.190 nan 0.000 0.452 276 A N 0.302 123.200 122.820 0.130 0.000 1.958 276 A HA -0.300 4.025 4.320 0.008 0.000 0.221 276 A C 2.180 179.847 177.584 0.138 0.000 1.178 276 A CA 2.246 54.353 52.037 0.118 0.000 0.642 276 A CB -0.458 18.589 19.000 0.079 0.000 0.816 276 A HN 0.697 nan 8.150 nan 0.000 0.453 277 E N -1.477 118.763 120.200 0.067 0.000 2.152 277 E HA -0.112 4.243 4.350 0.008 0.000 0.192 277 E C 1.705 178.274 176.600 -0.051 0.000 0.983 277 E CA 0.932 57.340 56.400 0.014 0.000 0.818 277 E CB -0.317 29.241 29.700 -0.238 0.000 0.758 277 E HN 0.693 nan 8.360 nan 0.000 0.467 278 F N 1.253 121.213 119.950 0.017 0.000 2.186 278 F HA -0.163 4.369 4.527 0.008 0.000 0.299 278 F C 2.427 178.320 175.800 0.155 0.000 1.090 278 F CA 0.750 58.779 58.000 0.050 0.000 1.307 278 F CB -0.568 38.442 39.000 0.016 0.000 1.019 278 F HN -0.171 nan 8.300 nan 0.000 0.489 279 V N -0.680 119.418 119.914 0.306 0.000 2.343 279 V HA -0.339 3.786 4.120 0.008 0.000 0.247 279 V C 2.097 178.332 176.094 0.235 0.000 1.051 279 V CA 2.046 64.497 62.300 0.252 0.000 1.036 279 V CB -1.051 30.892 31.823 0.200 0.000 0.654 279 V HN 0.431 nan 8.190 nan 0.000 0.451 280 Y N 2.312 122.695 120.300 0.138 0.000 2.128 280 Y HA -0.261 4.294 4.550 0.008 0.000 0.284 280 Y C 2.213 178.219 175.900 0.177 0.000 1.154 280 Y CA 2.141 60.319 58.100 0.130 0.000 1.149 280 Y CB -0.445 38.082 38.460 0.111 0.000 0.976 280 Y HN 0.384 nan 8.280 nan 0.000 0.505 281 I N -0.486 120.079 120.570 -0.009 0.000 2.756 281 I HA -0.109 4.066 4.170 0.008 0.000 0.262 281 I C 2.103 178.374 176.117 0.258 0.000 1.225 281 I CA 1.847 63.160 61.300 0.022 0.000 1.472 281 I CB -1.790 36.349 38.000 0.231 0.000 1.094 281 I HN 0.347 nan 8.210 nan 0.000 0.454 282 T N -3.236 111.459 114.554 0.236 0.000 3.088 282 T HA 0.031 4.385 4.350 0.008 0.000 0.259 282 T C 0.956 175.628 174.700 -0.046 0.000 1.122 282 T CA 0.590 62.765 62.100 0.124 0.000 1.095 282 T CB -0.504 68.478 68.868 0.190 0.000 0.930 282 T HN 0.427 nan 8.240 nan 0.000 0.508 283 D N 1.469 121.833 120.400 -0.060 0.000 2.873 283 D HA -0.133 4.512 4.640 0.008 0.000 0.228 283 D C -0.462 175.806 176.300 -0.054 0.000 1.122 283 D CA 0.939 54.886 54.000 -0.088 0.000 0.758 283 D CB -2.038 38.701 40.800 -0.102 0.000 1.094 283 D HN 0.493 nan 8.370 nan 0.000 0.434 284 D N -1.998 118.394 120.400 -0.014 0.000 2.911 284 D HA -0.200 4.445 4.640 0.008 0.000 0.227 284 D C 1.228 177.455 176.300 -0.122 0.000 1.164 284 D CA 1.410 55.398 54.000 -0.019 0.000 0.782 284 D CB -1.521 39.285 40.800 0.009 0.000 1.094 284 D HN 0.518 nan 8.370 nan 0.000 0.425 285 T N -1.485 112.921 114.554 -0.247 0.000 2.720 285 T HA -0.174 4.181 4.350 0.008 0.000 0.268 285 T C 0.818 175.095 174.700 -0.705 0.000 1.037 285 T CA 1.391 63.157 62.100 -0.556 0.000 1.144 285 T CB -0.035 68.332 68.868 -0.835 0.000 0.864 285 T HN 0.316 nan 8.240 nan 0.000 0.444 286 Y N 0.633 120.935 120.300 0.003 0.000 2.562 286 Y HA 0.492 5.047 4.550 0.008 0.000 0.343 286 Y C 0.731 176.649 175.900 0.030 0.000 1.025 286 Y CA -1.868 56.239 58.100 0.012 0.000 1.082 286 Y CB 0.788 39.254 38.460 0.010 0.000 1.264 286 Y HN -0.072 nan 8.280 nan 0.000 0.478 287 T N -2.482 112.186 114.554 0.191 0.000 2.816 287 T HA 0.214 4.569 4.350 0.008 0.000 0.282 287 T C 1.131 175.906 174.700 0.124 0.000 0.993 287 T CA -0.730 61.444 62.100 0.123 0.000 0.994 287 T CB 1.264 70.183 68.868 0.085 0.000 1.025 287 T HN 0.796 nan 8.240 nan 0.000 0.529 288 K N 0.403 120.862 120.400 0.099 0.000 2.032 288 K HA -0.142 4.183 4.320 0.008 0.000 0.209 288 K C 2.304 178.941 176.600 0.062 0.000 1.048 288 K CA 1.137 57.477 56.287 0.088 0.000 0.927 288 K CB -0.136 32.411 32.500 0.078 0.000 0.712 288 K HN 0.448 nan 8.250 nan 0.000 0.441 289 K N 0.856 121.286 120.400 0.050 0.000 2.044 289 K HA -0.226 4.098 4.320 0.008 0.000 0.210 289 K C 2.228 178.839 176.600 0.018 0.000 1.049 289 K CA 1.871 58.177 56.287 0.030 0.000 0.927 289 K CB -0.211 32.305 32.500 0.027 0.000 0.713 289 K HN 0.390 nan 8.250 nan 0.000 0.443 290 Q N 0.006 119.825 119.800 0.032 0.000 2.061 290 Q HA -0.148 4.197 4.340 0.008 0.000 0.204 290 Q C 2.165 178.141 176.000 -0.039 0.000 0.984 290 Q CA 1.578 57.386 55.803 0.008 0.000 0.846 290 Q CB -0.078 28.697 28.738 0.061 0.000 0.902 290 Q HN 0.089 nan 8.270 nan 0.000 0.421 291 V N 1.077 120.985 119.914 -0.010 0.000 2.295 291 V HA -0.264 3.860 4.120 0.008 0.000 0.246 291 V C 2.180 178.242 176.094 -0.053 0.000 1.049 291 V CA 1.575 63.848 62.300 -0.044 0.000 1.024 291 V CB -0.524 31.312 31.823 0.021 0.000 0.648 291 V HN 0.373 nan 8.190 nan 0.000 0.447 292 L N -0.811 120.403 121.223 -0.014 0.000 2.201 292 L HA -0.116 4.229 4.340 0.008 0.000 0.212 292 L C 2.782 179.650 176.870 -0.003 0.000 1.105 292 L CA 1.338 56.175 54.840 -0.005 0.000 0.775 292 L CB -0.577 41.493 42.059 0.018 0.000 0.913 292 L HN 0.261 nan 8.230 nan 0.000 0.440 293 R N -0.581 119.906 120.500 -0.023 0.000 2.073 293 R HA -0.137 4.208 4.340 0.008 0.000 0.229 293 R C 2.224 178.505 176.300 -0.033 0.000 1.120 293 R CA 1.276 57.353 56.100 -0.038 0.000 0.967 293 R CB -0.258 30.011 30.300 -0.053 0.000 0.862 293 R HN 0.195 nan 8.270 nan 0.000 0.436 294 M N 1.375 120.928 119.600 -0.077 0.000 2.175 294 M HA -0.147 4.338 4.480 0.008 0.000 0.264 294 M C 1.920 178.140 176.300 -0.134 0.000 1.063 294 M CA 1.654 56.878 55.300 -0.127 0.000 1.119 294 M CB -0.232 32.237 32.600 -0.218 0.000 1.377 294 M HN 0.063 nan 8.290 nan 0.000 0.415 295 E N -1.186 118.946 120.200 -0.114 0.000 2.097 295 E HA -0.321 4.033 4.350 0.008 0.000 0.196 295 E C 2.140 178.685 176.600 -0.091 0.000 1.000 295 E CA 1.651 57.977 56.400 -0.123 0.000 0.804 295 E CB -0.427 29.215 29.700 -0.097 0.000 0.740 295 E HN 0.707 nan 8.360 nan 0.000 0.454 296 H N 0.358 119.356 119.070 -0.120 0.000 2.389 296 H HA -0.115 4.445 4.556 0.008 0.000 0.299 296 H C 2.190 177.458 175.328 -0.099 0.000 1.081 296 H CA 1.394 57.382 56.048 -0.100 0.000 1.345 296 H CB -0.130 29.605 29.762 -0.044 0.000 1.393 296 H HN 0.261 nan 8.280 nan 0.000 0.520 297 L N 0.629 121.956 121.223 0.173 0.000 1.994 297 L HA -0.141 4.203 4.340 0.008 0.000 0.208 297 L C 2.811 179.757 176.870 0.126 0.000 1.071 297 L CA 1.346 56.284 54.840 0.162 0.000 0.745 297 L CB -1.056 41.099 42.059 0.161 0.000 0.892 297 L HN 0.091 nan 8.230 nan 0.000 0.431 298 V N -0.325 119.596 119.914 0.012 0.000 2.324 298 V HA -0.351 3.774 4.120 0.008 0.000 0.250 298 V C 2.629 178.631 176.094 -0.154 0.000 1.060 298 V CA 2.075 64.356 62.300 -0.030 0.000 1.042 298 V CB -0.664 30.983 31.823 -0.294 0.000 0.650 298 V HN 0.433 nan 8.190 nan 0.000 0.450 299 L N -0.545 120.480 121.223 -0.330 0.000 2.042 299 L HA -0.243 4.102 4.340 0.008 0.000 0.210 299 L C 2.670 179.230 176.870 -0.517 0.000 1.076 299 L CA 1.944 56.398 54.840 -0.643 0.000 0.749 299 L CB -0.549 40.923 42.059 -0.980 0.000 0.893 299 L HN 0.318 nan 8.230 nan 0.000 0.432 300 K N -0.139 120.093 120.400 -0.281 0.000 1.984 300 K HA -0.144 4.181 4.320 0.008 0.000 0.209 300 K C 2.039 178.600 176.600 -0.065 0.000 1.046 300 K CA 1.496 57.713 56.287 -0.117 0.000 0.934 300 K CB -0.086 32.408 32.500 -0.010 0.000 0.717 300 K HN 0.064 nan 8.250 nan 0.000 0.438 301 V N 2.036 121.932 119.914 -0.030 0.000 2.324 301 V HA -0.262 3.862 4.120 0.008 0.000 0.250 301 V C 2.142 178.193 176.094 -0.071 0.000 1.060 301 V CA 1.636 63.898 62.300 -0.064 0.000 1.042 301 V CB -0.344 31.409 31.823 -0.117 0.000 0.650 301 V HN 0.348 nan 8.190 nan 0.000 0.450 302 L N 0.718 121.890 121.223 -0.085 0.000 2.591 302 L HA 0.054 4.399 4.340 0.008 0.000 0.228 302 L C 1.472 178.284 176.870 -0.097 0.000 1.133 302 L CA 0.823 55.595 54.840 -0.114 0.000 0.880 302 L CB -0.958 40.979 42.059 -0.202 0.000 1.033 302 L HN 0.730 nan 8.230 nan 0.000 0.450 303 T N -3.813 110.702 114.554 -0.065 0.000 3.799 303 T HA -0.348 4.007 4.350 0.008 0.000 0.358 303 T C 0.447 175.249 174.700 0.170 0.000 0.759 303 T CA 0.868 62.998 62.100 0.050 0.000 1.869 303 T CB -2.571 66.327 68.868 0.050 0.000 1.837 303 T HN 0.384 nan 8.240 nan 0.000 0.762 304 F N -1.239 118.643 119.950 -0.113 0.000 2.914 304 F HA -0.139 4.392 4.527 0.007 0.000 0.304 304 F C 0.454 176.185 175.800 -0.116 0.000 0.712 304 F CA 1.142 59.072 58.000 -0.117 0.000 1.211 304 F CB -1.548 37.406 39.000 -0.077 0.000 1.515 304 F HN 0.496 nan 8.300 nan 0.000 0.350 305 D N 1.949 122.342 120.400 -0.011 0.000 2.494 305 D HA 0.360 5.005 4.640 0.008 0.000 0.217 305 D C 1.180 177.390 176.300 -0.151 0.000 1.153 305 D CA -0.048 53.931 54.000 -0.036 0.000 0.954 305 D CB 0.397 41.187 40.800 -0.016 0.000 1.034 305 D HN 0.322 nan 8.370 nan 0.000 0.518 306 L N 0.312 121.408 121.223 -0.212 0.000 2.609 306 L HA 0.205 4.550 4.340 0.008 0.000 0.230 306 L C 1.360 177.911 176.870 -0.532 0.000 1.087 306 L CA 0.050 54.633 54.840 -0.428 0.000 0.874 306 L CB 0.351 42.096 42.059 -0.524 0.000 1.114 306 L HN 0.159 nan 8.230 nan 0.000 0.488 307 A N 1.483 124.076 122.820 -0.378 0.000 3.063 307 A HA 0.559 4.884 4.320 0.008 0.000 0.263 307 A C 0.665 178.201 177.584 -0.079 0.000 1.736 307 A CA -0.123 51.776 52.037 -0.230 0.000 1.408 307 A CB -0.725 18.360 19.000 0.143 0.000 1.108 307 A HN 0.209 nan 8.150 nan 0.000 0.621 308 A N 2.098 124.867 122.820 -0.085 0.000 2.327 308 A HA 0.682 5.007 4.320 0.008 0.000 0.283 308 A C -2.578 174.987 177.584 -0.031 0.000 1.127 308 A CA -1.595 50.427 52.037 -0.025 0.000 0.810 308 A CB 0.095 19.113 19.000 0.030 0.000 1.066 308 A HN 0.435 nan 8.150 nan 0.000 0.492 309 P HA 0.316 nan 4.420 nan 0.000 0.271 309 P C -0.021 177.308 177.300 0.048 0.000 1.216 309 P CA 0.125 63.214 63.100 -0.019 0.000 0.776 309 P CB 1.008 32.735 31.700 0.045 0.000 0.881 310 T N -2.081 112.484 114.554 0.018 0.000 2.907 310 T HA 0.306 4.661 4.350 0.008 0.000 0.290 310 T C 0.990 175.736 174.700 0.076 0.000 1.066 310 T CA -0.730 61.399 62.100 0.048 0.000 1.012 310 T CB 0.582 69.439 68.868 -0.018 0.000 1.184 310 T HN -0.042 nan 8.240 nan 0.000 0.522 311 V N 1.434 121.391 119.914 0.073 0.000 2.343 311 V HA -0.163 3.961 4.120 0.008 0.000 0.247 311 V C 2.821 178.809 176.094 -0.177 0.000 1.051 311 V CA 2.384 64.702 62.300 0.029 0.000 1.036 311 V CB -1.368 30.503 31.823 0.080 0.000 0.654 311 V HN 0.990 nan 8.190 nan 0.000 0.451 312 N N 0.276 118.689 118.700 -0.479 0.000 2.049 312 N HA -0.285 4.459 4.740 0.008 0.000 0.198 312 N C 1.917 177.223 175.510 -0.340 0.000 1.030 312 N CA 2.329 55.101 53.050 -0.463 0.000 0.870 312 N CB -0.246 37.907 38.487 -0.557 0.000 1.045 312 N HN 0.581 nan 8.380 nan 0.000 0.434 313 Q N -1.542 118.075 119.800 -0.305 0.000 2.084 313 Q HA -0.123 4.221 4.340 0.008 0.000 0.202 313 Q C 1.901 177.595 176.000 -0.510 0.000 0.978 313 Q CA 1.482 57.062 55.803 -0.372 0.000 0.844 313 Q CB -0.198 28.307 28.738 -0.390 0.000 0.898 313 Q HN 0.439 nan 8.270 nan 0.000 0.426 314 F N 0.507 120.225 119.950 -0.387 0.000 2.146 314 F HA -0.176 4.355 4.527 0.008 0.000 0.298 314 F C 2.096 177.275 175.800 -1.035 0.000 1.096 314 F CA 0.897 58.490 58.000 -0.678 0.000 1.275 314 F CB -0.455 38.213 39.000 -0.552 0.000 1.008 314 F HN 0.020 nan 8.300 nan 0.000 0.480 315 L N -0.089 120.791 121.223 -0.572 0.000 1.997 315 L HA -0.321 4.023 4.340 0.008 0.000 0.216 315 L C 2.778 178.898 176.870 -1.250 0.000 1.074 315 L CA 2.282 56.650 54.840 -0.787 0.000 0.763 315 L CB -1.303 40.385 42.059 -0.618 0.000 0.890 315 L HN 0.355 nan 8.230 nan 0.000 0.434 316 T N -3.184 110.849 114.554 -0.867 0.000 2.788 316 T HA -0.243 4.111 4.350 0.008 0.000 0.268 316 T C 1.715 176.218 174.700 -0.328 0.000 1.044 316 T CA 1.385 63.138 62.100 -0.578 0.000 1.139 316 T CB -0.333 68.378 68.868 -0.262 0.000 0.867 316 T HN 0.414 nan 8.240 nan 0.000 0.454 317 Q N -0.077 119.526 119.800 -0.328 0.000 2.020 317 Q HA -0.087 4.258 4.340 0.008 0.000 0.202 317 Q C 2.283 178.307 176.000 0.039 0.000 0.982 317 Q CA 1.637 57.351 55.803 -0.148 0.000 0.838 317 Q CB -0.466 28.185 28.738 -0.146 0.000 0.899 317 Q HN 0.543 nan 8.270 nan 0.000 0.423 318 Y N 0.014 120.204 120.300 -0.185 0.000 2.132 318 Y HA -0.261 4.293 4.550 0.007 0.000 0.280 318 Y C 2.119 177.829 175.900 -0.317 0.000 1.193 318 Y CA 0.620 58.533 58.100 -0.311 0.000 1.157 318 Y CB -0.964 37.227 38.460 -0.448 0.000 0.966 318 Y HN 0.131 nan 8.280 nan 0.000 0.511 319 F N -0.583 119.222 119.950 -0.241 0.000 2.250 319 F HA -0.190 4.342 4.527 0.009 0.000 0.301 319 F C 2.209 178.023 175.800 0.023 0.000 1.077 319 F CA 0.520 58.430 58.000 -0.150 0.000 1.348 319 F CB -1.453 37.527 39.000 -0.033 0.000 1.040 319 F HN 0.074 nan 8.300 nan 0.000 0.509 320 L N -0.978 120.390 121.223 0.241 0.000 2.456 320 L HA -0.169 4.176 4.340 0.008 0.000 0.224 320 L C 1.556 178.430 176.870 0.007 0.000 1.148 320 L CA 0.836 55.750 54.840 0.123 0.000 0.825 320 L CB -0.580 41.525 42.059 0.077 0.000 0.937 320 L HN 0.253 nan 8.230 nan 0.000 0.450 321 H N -0.184 118.942 119.070 0.094 0.000 2.505 321 H HA 0.149 4.710 4.556 0.008 0.000 0.289 321 H C -0.009 175.427 175.328 0.180 0.000 1.052 321 H CA -0.208 55.893 56.048 0.089 0.000 1.156 321 H CB 0.292 30.063 29.762 0.014 0.000 1.507 321 H HN 0.487 nan 8.280 nan 0.000 0.548 322 Q N 1.933 121.928 119.800 0.325 0.000 2.257 322 Q HA 0.195 4.539 4.340 0.008 0.000 0.255 322 Q C -0.230 175.855 176.000 0.141 0.000 0.920 322 Q CA -0.779 55.197 55.803 0.288 0.000 0.927 322 Q CB 1.254 30.210 28.738 0.364 0.000 1.229 322 Q HN 0.168 nan 8.270 nan 0.000 0.433 323 Q N 2.619 122.478 119.800 0.097 0.000 2.394 323 Q HA 0.469 4.814 4.340 0.008 0.000 0.259 323 Q C -2.398 173.623 176.000 0.035 0.000 1.021 323 Q CA -1.785 54.050 55.803 0.053 0.000 0.805 323 Q CB 1.099 29.860 28.738 0.038 0.000 1.226 323 Q HN 0.554 nan 8.270 nan 0.000 0.476 324 P HA 0.452 nan 4.420 nan 0.000 0.317 324 P C -0.828 176.492 177.300 0.034 0.000 1.307 324 P CA -0.735 62.382 63.100 0.028 0.000 0.749 324 P CB 0.396 32.105 31.700 0.015 0.000 1.377 325 A N 1.127 123.964 122.820 0.028 0.000 2.491 325 A HA 0.156 4.481 4.320 0.008 0.000 0.261 325 A C 0.427 178.002 177.584 -0.015 0.000 1.101 325 A CA -0.088 51.962 52.037 0.021 0.000 0.772 325 A CB -1.075 17.937 19.000 0.021 0.000 1.043 325 A HN 0.538 nan 8.150 nan 0.000 0.501 326 N N 2.586 121.265 118.700 -0.036 0.000 2.476 326 N HA 0.142 4.886 4.740 0.008 0.000 0.257 326 N C 0.532 175.951 175.510 -0.152 0.000 0.970 326 N CA -0.493 52.510 53.050 -0.078 0.000 0.938 326 N CB 1.294 39.748 38.487 -0.055 0.000 1.144 326 N HN 0.511 nan 8.380 nan 0.000 0.500 327 C N 3.113 122.291 119.300 -0.203 0.000 2.450 327 C HA 0.033 4.498 4.460 0.008 0.000 0.279 327 C C 2.397 177.131 174.990 -0.426 0.000 1.335 327 C CA 0.509 59.343 59.018 -0.306 0.000 1.749 327 C CB -0.368 27.167 27.740 -0.342 0.000 1.963 327 C HN 0.735 nan 8.230 nan 0.000 0.501 328 K N 0.387 120.549 120.400 -0.396 0.000 2.057 328 K HA -0.097 4.228 4.320 0.008 0.000 0.206 328 K C 1.938 178.498 176.600 -0.067 0.000 1.050 328 K CA 1.104 57.266 56.287 -0.209 0.000 0.935 328 K CB -0.248 32.172 32.500 -0.132 0.000 0.715 328 K HN 0.290 nan 8.250 nan 0.000 0.439 329 V N 1.951 121.817 119.914 -0.079 0.000 2.282 329 V HA -0.296 3.828 4.120 0.008 0.000 0.249 329 V C 2.023 178.104 176.094 -0.022 0.000 1.057 329 V CA 1.878 64.162 62.300 -0.028 0.000 1.032 329 V CB -0.416 31.390 31.823 -0.028 0.000 0.645 329 V HN 0.371 nan 8.190 nan 0.000 0.447 330 E N -0.137 119.925 120.200 -0.231 0.000 2.038 330 E HA -0.210 4.144 4.350 0.008 0.000 0.195 330 E C 2.450 179.085 176.600 0.059 0.000 1.000 330 E CA 1.729 57.804 56.400 -0.541 0.000 0.803 330 E CB -0.276 28.997 29.700 -0.713 0.000 0.750 330 E HN 0.507 nan 8.360 nan 0.000 0.448 331 S N 0.900 116.701 115.700 0.169 0.000 2.356 331 S HA -0.150 4.324 4.470 0.008 0.000 0.223 331 S C 1.939 176.733 174.600 0.323 0.000 1.032 331 S CA 0.816 59.252 58.200 0.394 0.000 1.005 331 S CB -0.208 63.278 63.200 0.477 0.000 0.867 331 S HN 0.145 nan 8.310 nan 0.000 0.449 332 L N 1.621 122.964 121.223 0.200 0.000 2.093 332 L HA 0.066 4.410 4.340 0.008 0.000 0.208 332 L C 2.262 179.218 176.870 0.144 0.000 1.085 332 L CA 1.703 56.631 54.840 0.148 0.000 0.755 332 L CB -0.845 41.270 42.059 0.094 0.000 0.904 332 L HN 0.237 nan 8.230 nan 0.000 0.435 333 A N -0.479 122.478 122.820 0.228 0.000 1.902 333 A HA -0.208 4.116 4.320 0.008 0.000 0.217 333 A C 2.229 179.948 177.584 0.224 0.000 1.181 333 A CA 2.017 54.236 52.037 0.302 0.000 0.623 333 A CB -0.511 18.876 19.000 0.645 0.000 0.818 333 A HN 0.522 nan 8.150 nan 0.000 0.443 334 M N -1.841 117.933 119.600 0.290 0.000 2.080 334 M HA -0.114 4.371 4.480 0.008 0.000 0.260 334 M C 2.224 178.450 176.300 -0.123 0.000 1.068 334 M CA 1.787 57.202 55.300 0.191 0.000 1.109 334 M CB -0.838 31.990 32.600 0.380 0.000 1.342 334 M HN 0.493 nan 8.290 nan 0.000 0.405 335 F N 2.005 121.602 119.950 -0.587 0.000 2.063 335 F HA -0.250 4.282 4.527 0.008 0.000 0.298 335 F C 1.999 177.467 175.800 -0.554 0.000 1.109 335 F CA 1.812 59.180 58.000 -1.052 0.000 1.212 335 F CB -0.618 37.883 39.000 -0.832 0.000 0.973 335 F HN -0.032 nan 8.300 nan 0.000 0.480 336 L N -0.175 120.736 121.223 -0.519 0.000 2.056 336 L HA -0.105 4.239 4.340 0.008 0.000 0.207 336 L C 2.854 179.472 176.870 -0.421 0.000 1.078 336 L CA 1.361 55.865 54.840 -0.560 0.000 0.749 336 L CB -1.582 40.271 42.059 -0.343 0.000 0.901 336 L HN 0.340 nan 8.230 nan 0.000 0.433 337 G N -0.717 107.946 108.800 -0.228 0.000 2.450 337 G HA2 -0.288 3.677 3.960 0.008 0.000 0.220 337 G HA3 -0.288 3.677 3.960 0.008 0.000 0.220 337 G C 1.514 176.330 174.900 -0.139 0.000 1.130 337 G CA 0.823 45.849 45.100 -0.123 0.000 0.760 337 G HN 0.425 nan 8.290 nan 0.000 0.557 338 E N -0.272 119.799 120.200 -0.215 0.000 2.112 338 E HA 0.067 4.421 4.350 0.008 0.000 0.190 338 E C 2.527 178.913 176.600 -0.358 0.000 0.979 338 E CA 0.022 56.277 56.400 -0.243 0.000 0.814 338 E CB -0.124 29.472 29.700 -0.174 0.000 0.762 338 E HN 0.420 nan 8.360 nan 0.000 0.460 339 L N 0.888 121.802 121.223 -0.515 0.000 2.012 339 L HA -0.231 4.114 4.340 0.008 0.000 0.210 339 L C 2.754 179.361 176.870 -0.437 0.000 1.073 339 L CA 1.529 56.066 54.840 -0.506 0.000 0.748 339 L CB -0.832 40.845 42.059 -0.635 0.000 0.891 339 L HN 0.271 nan 8.230 nan 0.000 0.431 340 S N 0.326 115.680 115.700 -0.577 0.000 2.407 340 S HA -0.228 4.247 4.470 0.008 0.000 0.235 340 S C 1.912 176.319 174.600 -0.322 0.000 1.036 340 S CA 1.314 59.016 58.200 -0.829 0.000 1.013 340 S CB -0.769 61.908 63.200 -0.872 0.000 0.820 340 S HN 0.425 nan 8.310 nan 0.000 0.476 341 L N 0.414 121.493 121.223 -0.239 0.000 2.201 341 L HA 0.008 4.353 4.340 0.008 0.000 0.212 341 L C 2.422 179.254 176.870 -0.064 0.000 1.105 341 L CA 0.652 55.407 54.840 -0.143 0.000 0.775 341 L CB -0.517 41.398 42.059 -0.241 0.000 0.913 341 L HN 0.334 nan 8.230 nan 0.000 0.440 342 I N -0.534 119.986 120.570 -0.082 0.000 2.394 342 I HA -0.146 4.029 4.170 0.008 0.000 0.251 342 I C 0.287 176.448 176.117 0.073 0.000 1.136 342 I CA 1.273 62.559 61.300 -0.023 0.000 1.425 342 I CB -0.596 37.336 38.000 -0.113 0.000 1.079 342 I HN 0.201 nan 8.210 nan 0.000 0.425 343 D N 0.918 121.398 120.400 0.133 0.000 2.464 343 D HA 0.376 5.021 4.640 0.008 0.000 0.243 343 D C 1.052 177.476 176.300 0.206 0.000 1.104 343 D CA -0.021 54.105 54.000 0.209 0.000 0.883 343 D CB 2.008 42.995 40.800 0.311 0.000 1.050 343 D HN -0.024 nan 8.370 nan 0.000 0.524 344 A N 2.278 125.161 122.820 0.105 0.000 1.902 344 A HA -0.139 4.186 4.320 0.008 0.000 0.217 344 A C 1.015 178.588 177.584 -0.017 0.000 1.181 344 A CA 1.137 53.204 52.037 0.050 0.000 0.623 344 A CB 0.032 19.024 19.000 -0.013 0.000 0.818 344 A HN 0.403 nan 8.150 nan 0.000 0.443 345 D N -0.948 119.426 120.400 -0.043 0.000 2.373 345 D HA 0.362 5.007 4.640 0.008 0.000 0.227 345 D C -1.984 174.250 176.300 -0.111 0.000 1.091 345 D CA -2.133 51.806 54.000 -0.100 0.000 0.840 345 D CB 1.484 42.225 40.800 -0.098 0.000 1.060 345 D HN 0.107 nan 8.370 nan 0.000 0.502 346 P HA 0.053 nan 4.420 nan 0.000 0.267 346 P C 0.613 177.716 177.300 -0.329 0.000 1.289 346 P CA 0.060 62.955 63.100 -0.342 0.000 0.866 346 P CB 0.170 31.627 31.700 -0.405 0.000 1.309 347 Y N -0.201 120.126 120.300 0.045 0.000 2.439 347 Y HA -0.021 4.534 4.550 0.007 0.000 0.292 347 Y C 2.088 178.014 175.900 0.044 0.000 1.130 347 Y CA 0.485 58.658 58.100 0.121 0.000 1.254 347 Y CB -0.996 37.529 38.460 0.108 0.000 1.000 347 Y HN -0.164 nan 8.280 nan 0.000 0.554 348 L N 0.333 121.603 121.223 0.078 0.000 2.353 348 L HA -0.188 4.157 4.340 0.008 0.000 0.220 348 L C 1.952 178.768 176.870 -0.090 0.000 1.133 348 L CA 1.417 56.271 54.840 0.024 0.000 0.798 348 L CB -0.738 41.328 42.059 0.011 0.000 0.922 348 L HN 0.097 nan 8.230 nan 0.000 0.445 349 K N -1.644 118.588 120.400 -0.280 0.000 2.280 349 K HA -0.109 4.215 4.320 0.008 0.000 0.202 349 K C -0.374 175.919 176.600 -0.512 0.000 1.047 349 K CA 0.760 56.741 56.287 -0.510 0.000 0.942 349 K CB 0.016 31.994 32.500 -0.871 0.000 0.739 349 K HN 0.133 nan 8.250 nan 0.000 0.457 350 Y N 0.195 120.498 120.300 0.005 0.000 2.377 350 Y HA 0.296 4.851 4.550 0.007 0.000 0.339 350 Y C 0.154 176.051 175.900 -0.005 0.000 1.011 350 Y CA -1.263 56.831 58.100 -0.010 0.000 1.093 350 Y CB 0.858 39.325 38.460 0.013 0.000 1.201 350 Y HN -0.210 nan 8.280 nan 0.000 0.455 351 L N 5.081 126.378 121.223 0.124 0.000 2.461 351 L HA 0.100 4.445 4.340 0.008 0.000 0.272 351 L C -1.340 175.546 176.870 0.027 0.000 1.197 351 L CA -1.373 53.498 54.840 0.052 0.000 0.836 351 L CB 0.497 42.564 42.059 0.014 0.000 1.105 351 L HN 0.476 nan 8.230 nan 0.000 0.477 352 P HA -0.207 nan 4.420 nan 0.000 0.217 352 P C 1.456 178.691 177.300 -0.108 0.000 1.148 352 P CA 1.534 64.656 63.100 0.036 0.000 0.834 352 P CB 0.125 31.919 31.700 0.157 0.000 0.783 353 S N -1.942 113.498 115.700 -0.433 0.000 2.414 353 S HA -0.064 4.411 4.470 0.008 0.000 0.227 353 S C 1.913 176.488 174.600 -0.041 0.000 1.022 353 S CA 0.944 58.770 58.200 -0.622 0.000 0.958 353 S CB -1.537 61.002 63.200 -1.103 0.000 0.797 353 S HN -0.039 nan 8.310 nan 0.000 0.493 354 V N 2.499 122.323 119.914 -0.151 0.000 2.244 354 V HA -0.090 4.034 4.120 0.008 0.000 0.244 354 V C 2.458 178.418 176.094 -0.223 0.000 1.042 354 V CA 1.797 63.897 62.300 -0.333 0.000 1.006 354 V CB -0.870 30.745 31.823 -0.347 0.000 0.641 354 V HN 0.437 nan 8.190 nan 0.000 0.446 355 I N 0.832 121.332 120.570 -0.118 0.000 2.236 355 I HA -0.335 3.839 4.170 0.008 0.000 0.249 355 I C 2.566 178.664 176.117 -0.031 0.000 1.102 355 I CA 1.783 63.031 61.300 -0.086 0.000 1.365 355 I CB -0.532 37.461 38.000 -0.012 0.000 1.051 355 I HN 0.324 nan 8.210 nan 0.000 0.420 356 A N 0.469 123.324 122.820 0.058 0.000 1.968 356 A HA -0.011 4.313 4.320 0.008 0.000 0.217 356 A C 2.420 180.228 177.584 0.374 0.000 1.169 356 A CA 1.530 53.689 52.037 0.203 0.000 0.638 356 A CB -1.150 17.954 19.000 0.173 0.000 0.812 356 A HN 0.455 nan 8.150 nan 0.000 0.446 357 G N -0.354 108.558 108.800 0.187 0.000 2.394 357 G HA2 0.065 4.030 3.960 0.008 0.000 0.214 357 G HA3 0.065 4.030 3.960 0.008 0.000 0.214 357 G C 1.777 176.441 174.900 -0.392 0.000 1.176 357 G CA 1.278 46.163 45.100 -0.359 0.000 0.786 357 G HN 0.723 nan 8.290 nan 0.000 0.533 358 A N 1.371 124.008 122.820 -0.305 0.000 1.892 358 A HA 0.115 4.439 4.320 0.008 0.000 0.218 358 A C 2.828 180.402 177.584 -0.017 0.000 1.188 358 A CA 2.665 54.588 52.037 -0.190 0.000 0.631 358 A CB -0.946 17.920 19.000 -0.223 0.000 0.822 358 A HN 0.862 nan 8.150 nan 0.000 0.447 359 A N -1.510 121.331 122.820 0.037 0.000 1.902 359 A HA -0.019 4.305 4.320 0.008 0.000 0.217 359 A C 2.060 179.798 177.584 0.257 0.000 1.181 359 A CA 1.723 53.819 52.037 0.098 0.000 0.623 359 A CB -0.682 18.370 19.000 0.086 0.000 0.818 359 A HN 0.639 nan 8.150 nan 0.000 0.443 360 F N 0.268 120.360 119.950 0.237 0.000 2.084 360 F HA -0.101 4.431 4.527 0.007 0.000 0.296 360 F C 2.180 178.179 175.800 0.332 0.000 1.111 360 F CA 1.899 60.132 58.000 0.389 0.000 1.224 360 F CB -0.969 38.404 39.000 0.622 0.000 0.991 360 F HN 0.515 nan 8.300 nan 0.000 0.471 361 H N 0.019 119.187 119.070 0.163 0.000 2.254 361 H HA -0.223 4.338 4.556 0.009 0.000 0.294 361 H C 2.225 177.567 175.328 0.024 0.000 1.071 361 H CA 2.642 58.714 56.048 0.039 0.000 1.228 361 H CB -0.948 28.795 29.762 -0.031 0.000 1.358 361 H HN 0.242 nan 8.280 nan 0.000 0.495 362 L N 0.615 121.751 121.223 -0.145 0.000 2.034 362 L HA -0.233 4.112 4.340 0.008 0.000 0.217 362 L C 2.537 179.399 176.870 -0.013 0.000 1.077 362 L CA 2.370 57.157 54.840 -0.088 0.000 0.769 362 L CB -1.551 40.533 42.059 0.042 0.000 0.890 362 L HN 0.528 nan 8.230 nan 0.000 0.435 363 A N -1.676 121.146 122.820 0.004 0.000 1.969 363 A HA -0.146 4.178 4.320 0.008 0.000 0.218 363 A C 2.177 179.739 177.584 -0.038 0.000 1.169 363 A CA 1.653 53.707 52.037 0.028 0.000 0.635 363 A CB -0.688 18.374 19.000 0.104 0.000 0.810 363 A HN 0.424 nan 8.150 nan 0.000 0.445 364 L N -2.068 119.067 121.223 -0.147 0.000 2.044 364 L HA -0.025 4.320 4.340 0.008 0.000 0.205 364 L C 2.258 179.067 176.870 -0.102 0.000 1.075 364 L CA 1.810 56.537 54.840 -0.187 0.000 0.747 364 L CB -1.082 40.777 42.059 -0.333 0.000 0.903 364 L HN 0.530 nan 8.230 nan 0.000 0.435 365 Y N 0.076 120.216 120.300 -0.267 0.000 2.145 365 Y HA -0.270 4.285 4.550 0.009 0.000 0.286 365 Y C 2.489 178.324 175.900 -0.109 0.000 1.145 365 Y CA 2.284 60.249 58.100 -0.224 0.000 1.148 365 Y CB -0.616 37.606 38.460 -0.397 0.000 0.981 365 Y HN 0.196 nan 8.280 nan 0.000 0.507 366 T N -0.667 113.868 114.554 -0.033 0.000 2.652 366 T HA -0.184 4.171 4.350 0.008 0.000 0.267 366 T C 2.025 176.683 174.700 -0.069 0.000 1.039 366 T CA 2.014 64.105 62.100 -0.015 0.000 1.153 366 T CB -0.815 68.155 68.868 0.170 0.000 0.863 366 T HN 0.178 nan 8.240 nan 0.000 0.428 367 V N 1.488 121.372 119.914 -0.049 0.000 2.591 367 V HA -0.036 4.089 4.120 0.008 0.000 0.249 367 V C 2.536 178.581 176.094 -0.082 0.000 1.053 367 V CA 1.887 64.156 62.300 -0.051 0.000 1.068 367 V CB -0.554 31.247 31.823 -0.035 0.000 0.689 367 V HN 0.800 nan 8.190 nan 0.000 0.462 368 T N -5.325 109.163 114.554 -0.111 0.000 3.046 368 T HA 0.342 4.697 4.350 0.008 0.000 0.270 368 T C 1.492 176.114 174.700 -0.130 0.000 0.920 368 T CA 1.025 63.066 62.100 -0.099 0.000 0.874 368 T CB 0.972 69.799 68.868 -0.068 0.000 1.214 368 T HN 0.869 nan 8.240 nan 0.000 0.536 369 G N 1.651 110.316 108.800 -0.225 0.000 2.184 369 G HA2 -0.279 3.685 3.960 0.008 0.000 0.264 369 G HA3 -0.279 3.685 3.960 0.008 0.000 0.264 369 G C -0.030 174.852 174.900 -0.031 0.000 0.975 369 G CA 0.526 45.456 45.100 -0.282 0.000 0.642 369 G HN 0.750 nan 8.290 nan 0.000 0.536 370 Q N -0.095 119.708 119.800 0.004 0.000 2.407 370 Q HA 0.690 5.035 4.340 0.008 0.000 0.214 370 Q C 0.200 176.302 176.000 0.169 0.000 1.043 370 Q CA 0.172 56.018 55.803 0.072 0.000 0.983 370 Q CB 0.968 29.716 28.738 0.017 0.000 1.211 370 Q HN 0.242 nan 8.270 nan 0.000 0.564 371 S N -0.836 114.981 115.700 0.194 0.000 2.634 371 S HA 0.254 4.728 4.470 0.008 0.000 0.296 371 S C -1.474 173.329 174.600 0.338 0.000 1.104 371 S CA -0.802 57.617 58.200 0.366 0.000 0.920 371 S CB 0.767 64.159 63.200 0.321 0.000 1.111 371 S HN 0.609 nan 8.310 nan 0.000 0.493 372 W N 5.153 126.610 121.300 0.262 0.000 2.550 372 W HA -0.055 4.609 4.660 0.006 0.000 0.349 372 W C -2.502 174.048 176.519 0.052 0.000 1.013 372 W CA -0.412 56.982 57.345 0.082 0.000 1.081 372 W CB 0.144 29.573 29.460 -0.052 0.000 1.103 372 W HN 0.341 nan 8.180 nan 0.000 0.575 373 P HA 0.027 nan 4.420 nan 0.000 0.277 373 P C 0.275 177.379 177.300 -0.327 0.000 1.240 373 P CA 0.265 63.235 63.100 -0.216 0.000 0.798 373 P CB 0.951 32.583 31.700 -0.114 0.000 0.979 374 E N 1.057 121.168 120.200 -0.149 0.000 2.097 374 E HA -0.217 4.138 4.350 0.008 0.000 0.196 374 E C 1.965 178.479 176.600 -0.143 0.000 1.000 374 E CA 2.520 58.854 56.400 -0.111 0.000 0.804 374 E CB -0.434 29.240 29.700 -0.044 0.000 0.740 374 E HN 0.547 nan 8.360 nan 0.000 0.454 375 S N -0.291 115.335 115.700 -0.123 0.000 2.402 375 S HA -0.114 4.361 4.470 0.008 0.000 0.229 375 S C 1.987 176.427 174.600 -0.267 0.000 1.021 375 S CA 0.816 58.972 58.200 -0.073 0.000 0.974 375 S CB -0.329 62.950 63.200 0.133 0.000 0.800 375 S HN 0.205 nan 8.310 nan 0.000 0.484 376 L N 0.527 121.418 121.223 -0.553 0.000 2.131 376 L HA 0.117 4.462 4.340 0.008 0.000 0.206 376 L C 2.486 179.057 176.870 -0.499 0.000 1.087 376 L CA 0.758 55.103 54.840 -0.825 0.000 0.767 376 L CB -0.581 40.558 42.059 -1.534 0.000 0.917 376 L HN 0.252 nan 8.230 nan 0.000 0.441 377 I N -0.229 120.099 120.570 -0.404 0.000 2.151 377 I HA -0.363 3.812 4.170 0.008 0.000 0.243 377 I C 2.806 178.900 176.117 -0.039 0.000 1.080 377 I CA 1.568 62.845 61.300 -0.039 0.000 1.339 377 I CB -0.300 37.704 38.000 0.007 0.000 1.039 377 I HN 0.189 nan 8.210 nan 0.000 0.409 378 R N 0.385 120.833 120.500 -0.087 0.000 2.062 378 R HA -0.166 4.179 4.340 0.008 0.000 0.229 378 R C 2.384 178.651 176.300 -0.056 0.000 1.128 378 R CA 1.338 57.408 56.100 -0.050 0.000 0.960 378 R CB -0.262 30.016 30.300 -0.037 0.000 0.855 378 R HN 0.300 nan 8.270 nan 0.000 0.432 379 K N 0.417 120.748 120.400 -0.115 0.000 2.057 379 K HA -0.123 4.202 4.320 0.008 0.000 0.207 379 K C 1.820 178.365 176.600 -0.092 0.000 1.049 379 K CA 1.964 58.174 56.287 -0.128 0.000 0.931 379 K CB 0.029 32.375 32.500 -0.257 0.000 0.714 379 K HN 0.258 nan 8.250 nan 0.000 0.440 380 T N -4.233 110.255 114.554 -0.111 0.000 3.015 380 T HA 0.210 4.565 4.350 0.008 0.000 0.250 380 T C 1.377 175.913 174.700 -0.273 0.000 1.057 380 T CA 0.606 62.639 62.100 -0.112 0.000 1.066 380 T CB 0.369 69.157 68.868 -0.132 0.000 0.959 380 T HN 0.399 nan 8.240 nan 0.000 0.488 381 G N 0.818 109.555 108.800 -0.105 0.000 2.168 381 G HA2 -0.240 3.725 3.960 0.008 0.000 0.263 381 G HA3 -0.240 3.725 3.960 0.008 0.000 0.263 381 G C -0.257 174.692 174.900 0.082 0.000 0.977 381 G CA 0.337 45.416 45.100 -0.036 0.000 0.659 381 G HN 0.604 nan 8.290 nan 0.000 0.533 382 Y N 1.633 122.037 120.300 0.174 0.000 2.308 382 Y HA 0.599 5.153 4.550 0.006 0.000 0.329 382 Y C 1.196 177.236 175.900 0.232 0.000 1.111 382 Y CA -0.777 57.412 58.100 0.147 0.000 1.179 382 Y CB 1.287 39.797 38.460 0.085 0.000 1.201 382 Y HN 0.309 nan 8.280 nan 0.000 0.483 383 T N -0.621 114.082 114.554 0.248 0.000 2.950 383 T HA 0.308 4.662 4.350 0.008 0.000 0.288 383 T C 0.887 175.563 174.700 -0.041 0.000 1.035 383 T CA -0.865 61.333 62.100 0.164 0.000 1.028 383 T CB 1.226 70.150 68.868 0.093 0.000 1.109 383 T HN 0.318 nan 8.240 nan 0.000 0.514 384 L N 0.495 121.674 121.223 -0.073 0.000 2.089 384 L HA -0.073 4.272 4.340 0.008 0.000 0.213 384 L C 2.587 179.342 176.870 -0.192 0.000 1.079 384 L CA 1.825 56.523 54.840 -0.237 0.000 0.758 384 L CB -1.443 40.479 42.059 -0.229 0.000 0.891 384 L HN 0.917 nan 8.230 nan 0.000 0.433 385 E N -0.784 119.352 120.200 -0.105 0.000 2.107 385 E HA -0.136 4.219 4.350 0.008 0.000 0.191 385 E C 2.343 178.886 176.600 -0.094 0.000 0.982 385 E CA 1.277 57.626 56.400 -0.086 0.000 0.809 385 E CB -0.063 29.611 29.700 -0.044 0.000 0.756 385 E HN 0.555 nan 8.360 nan 0.000 0.459 386 S N -0.424 115.223 115.700 -0.089 0.000 2.428 386 S HA -0.027 4.448 4.470 0.008 0.000 0.230 386 S C 1.897 176.360 174.600 -0.229 0.000 1.014 386 S CA 0.564 58.700 58.200 -0.107 0.000 0.957 386 S CB -0.294 62.888 63.200 -0.029 0.000 0.784 386 S HN 0.299 nan 8.310 nan 0.000 0.499 387 L N 0.702 121.740 121.223 -0.308 0.000 2.492 387 L HA 0.172 4.517 4.340 0.008 0.000 0.223 387 L C 2.686 179.363 176.870 -0.323 0.000 1.132 387 L CA 0.482 55.070 54.840 -0.420 0.000 0.850 387 L CB -0.335 41.378 42.059 -0.577 0.000 0.966 387 L HN 0.348 nan 8.230 nan 0.000 0.454 388 K N 1.066 121.327 120.400 -0.231 0.000 2.009 388 K HA -0.173 4.151 4.320 0.008 0.000 0.210 388 K C -0.448 176.070 176.600 -0.137 0.000 1.049 388 K CA 1.557 57.742 56.287 -0.170 0.000 0.929 388 K CB -0.724 31.703 32.500 -0.122 0.000 0.714 388 K HN 0.180 nan 8.250 nan 0.000 0.440 389 P HA -0.151 nan 4.420 nan 0.000 0.216 389 P C 1.605 178.830 177.300 -0.124 0.000 1.150 389 P CA 1.030 64.104 63.100 -0.044 0.000 0.837 389 P CB -0.100 31.632 31.700 0.053 0.000 0.786 390 C N -1.400 117.661 119.300 -0.399 0.000 2.467 390 C HA 0.027 4.491 4.460 0.008 0.000 0.279 390 C C 2.417 177.213 174.990 -0.323 0.000 1.347 390 C CA 0.246 58.791 59.018 -0.787 0.000 1.748 390 C CB -2.018 24.962 27.740 -1.266 0.000 1.977 390 C HN 0.063 nan 8.230 nan 0.000 0.501 391 L N 0.528 121.611 121.223 -0.234 0.000 2.093 391 L HA 0.017 4.362 4.340 0.008 0.000 0.208 391 L C 2.338 179.204 176.870 -0.006 0.000 1.085 391 L CA 1.896 56.672 54.840 -0.106 0.000 0.755 391 L CB -1.087 40.892 42.059 -0.135 0.000 0.904 391 L HN 0.210 nan 8.230 nan 0.000 0.435 392 M N -0.508 119.080 119.600 -0.020 0.000 2.082 392 M HA -0.227 4.258 4.480 0.008 0.000 0.258 392 M C 1.915 178.263 176.300 0.079 0.000 1.069 392 M CA 1.613 56.938 55.300 0.042 0.000 1.102 392 M CB -0.935 31.671 32.600 0.011 0.000 1.336 392 M HN 0.181 nan 8.290 nan 0.000 0.404 393 D N -0.694 119.730 120.400 0.041 0.000 2.117 393 D HA -0.120 4.525 4.640 0.008 0.000 0.197 393 D C 1.993 178.404 176.300 0.184 0.000 0.987 393 D CA 1.030 55.065 54.000 0.059 0.000 0.829 393 D CB -0.265 40.520 40.800 -0.025 0.000 0.961 393 D HN 0.225 nan 8.370 nan 0.000 0.460 394 L N -0.021 121.332 121.223 0.216 0.000 2.156 394 L HA -0.090 4.255 4.340 0.008 0.000 0.208 394 L C 2.112 179.130 176.870 0.245 0.000 1.095 394 L CA 1.440 56.420 54.840 0.233 0.000 0.770 394 L CB -0.452 41.664 42.059 0.095 0.000 0.914 394 L HN 0.046 nan 8.230 nan 0.000 0.439 395 H N -0.884 118.265 119.070 0.133 0.000 2.319 395 H HA -0.151 4.409 4.556 0.008 0.000 0.299 395 H C 2.122 177.543 175.328 0.155 0.000 1.092 395 H CA 1.894 58.041 56.048 0.165 0.000 1.302 395 H CB 0.131 29.953 29.762 0.101 0.000 1.373 395 H HN 0.296 nan 8.280 nan 0.000 0.497 396 Q N -0.309 119.518 119.800 0.046 0.000 2.061 396 Q HA -0.111 4.234 4.340 0.008 0.000 0.204 396 Q C 2.438 178.474 176.000 0.060 0.000 0.984 396 Q CA 1.965 57.758 55.803 -0.016 0.000 0.846 396 Q CB -0.901 27.850 28.738 0.021 0.000 0.902 396 Q HN 0.510 nan 8.270 nan 0.000 0.421 397 T N 0.854 115.497 114.554 0.148 0.000 2.759 397 T HA -0.172 4.183 4.350 0.008 0.000 0.269 397 T C 1.516 176.320 174.700 0.173 0.000 1.042 397 T CA 1.303 63.504 62.100 0.168 0.000 1.140 397 T CB -0.342 68.647 68.868 0.202 0.000 0.864 397 T HN 0.254 nan 8.240 nan 0.000 0.455 398 Y N 1.559 121.873 120.300 0.022 0.000 2.184 398 Y HA 0.077 4.632 4.550 0.008 0.000 0.290 398 Y C 2.016 177.942 175.900 0.044 0.000 1.129 398 Y CA 0.498 58.629 58.100 0.052 0.000 1.144 398 Y CB -0.845 37.683 38.460 0.114 0.000 0.995 398 Y HN 0.160 nan 8.280 nan 0.000 0.513 399 L N -0.040 121.170 121.223 -0.021 0.000 2.083 399 L HA -0.216 4.128 4.340 0.008 0.000 0.209 399 L C 2.120 178.977 176.870 -0.021 0.000 1.083 399 L CA 1.435 56.193 54.840 -0.137 0.000 0.752 399 L CB -0.394 41.516 42.059 -0.249 0.000 0.899 399 L HN 0.009 nan 8.230 nan 0.000 0.433 400 K N -0.062 120.361 120.400 0.038 0.000 2.444 400 K HA 0.154 4.479 4.320 0.008 0.000 0.193 400 K C 1.954 178.634 176.600 0.133 0.000 1.024 400 K CA 0.756 57.086 56.287 0.072 0.000 1.077 400 K CB 0.048 32.596 32.500 0.079 0.000 0.833 400 K HN 0.181 nan 8.250 nan 0.000 0.517 401 A N 2.536 125.454 122.820 0.164 0.000 1.940 401 A HA -0.102 4.223 4.320 0.008 0.000 0.219 401 A C -0.615 177.083 177.584 0.190 0.000 1.176 401 A CA 1.191 53.343 52.037 0.192 0.000 0.631 401 A CB -1.217 17.938 19.000 0.259 0.000 0.814 401 A HN 0.168 nan 8.150 nan 0.000 0.446 402 P HA -0.029 nan 4.420 nan 0.000 0.233 402 P C 0.880 178.247 177.300 0.111 0.000 1.167 402 P CA 1.002 64.178 63.100 0.127 0.000 0.770 402 P CB 0.128 31.883 31.700 0.092 0.000 0.837 403 Q N -2.683 117.185 119.800 0.114 0.000 2.352 403 Q HA 0.049 4.393 4.340 0.008 0.000 0.212 403 Q C 0.787 176.850 176.000 0.104 0.000 0.888 403 Q CA 0.021 55.876 55.803 0.086 0.000 0.934 403 Q CB -0.356 28.413 28.738 0.053 0.000 1.093 403 Q HN 0.346 nan 8.270 nan 0.000 0.523 404 H N -0.391 118.710 119.070 0.051 0.000 2.871 404 H HA 0.098 4.658 4.556 0.008 0.000 0.355 404 H C 0.778 176.135 175.328 0.048 0.000 1.092 404 H CA 0.815 56.892 56.048 0.049 0.000 1.420 404 H CB 1.234 31.029 29.762 0.055 0.000 1.400 404 H HN 0.235 nan 8.280 nan 0.000 0.604 405 A N 4.264 127.117 122.820 0.055 0.000 2.015 405 A HA -0.114 4.210 4.320 0.008 0.000 0.219 405 A C 0.871 178.599 177.584 0.240 0.000 1.163 405 A CA 0.825 52.930 52.037 0.113 0.000 0.646 405 A CB 0.061 19.066 19.000 0.008 0.000 0.806 405 A HN 0.647 nan 8.150 nan 0.000 0.448 406 Q N -0.183 119.910 119.800 0.489 0.000 2.303 406 Q HA 0.442 4.787 4.340 0.008 0.000 0.257 406 Q C 0.180 176.263 176.000 0.137 0.000 0.941 406 Q CA -0.032 55.918 55.803 0.245 0.000 0.931 406 Q CB 1.486 30.329 28.738 0.175 0.000 1.215 406 Q HN 0.339 nan 8.270 nan 0.000 0.437 407 Q N 0.520 120.389 119.800 0.114 0.000 2.164 407 Q HA 0.193 4.538 4.340 0.008 0.000 0.226 407 Q C 0.736 176.800 176.000 0.106 0.000 0.813 407 Q CA 0.097 55.965 55.803 0.108 0.000 0.978 407 Q CB 0.903 29.708 28.738 0.112 0.000 1.149 407 Q HN 0.536 nan 8.270 nan 0.000 0.489 408 S N 1.167 116.923 115.700 0.095 0.000 2.382 408 S HA -0.066 4.408 4.470 0.008 0.000 0.228 408 S C 1.953 176.631 174.600 0.130 0.000 1.027 408 S CA 0.927 59.186 58.200 0.098 0.000 0.991 408 S CB -0.054 63.195 63.200 0.081 0.000 0.823 408 S HN 0.322 nan 8.310 nan 0.000 0.469 409 I N 1.120 121.771 120.570 0.135 0.000 2.163 409 I HA -0.179 3.996 4.170 0.008 0.000 0.240 409 I C 2.678 179.037 176.117 0.403 0.000 1.081 409 I CA 1.131 62.570 61.300 0.231 0.000 1.353 409 I CB -0.342 37.694 38.000 0.060 0.000 1.054 409 I HN 0.165 nan 8.210 nan 0.000 0.407 410 R N 0.675 121.393 120.500 0.364 0.000 2.096 410 R HA -0.195 4.150 4.340 0.008 0.000 0.240 410 R C 2.244 178.657 176.300 0.189 0.000 1.139 410 R CA 1.480 57.776 56.100 0.325 0.000 0.952 410 R CB -0.379 30.075 30.300 0.258 0.000 0.854 410 R HN 0.408 nan 8.270 nan 0.000 0.436 411 E N 0.775 121.068 120.200 0.155 0.000 2.051 411 E HA -0.216 4.139 4.350 0.008 0.000 0.192 411 E C 1.840 178.504 176.600 0.105 0.000 0.991 411 E CA 1.064 57.528 56.400 0.108 0.000 0.799 411 E CB -0.215 29.537 29.700 0.087 0.000 0.748 411 E HN 0.324 nan 8.360 nan 0.000 0.449 412 K N 0.239 120.716 120.400 0.128 0.000 2.044 412 K HA -0.184 4.141 4.320 0.008 0.000 0.210 412 K C 1.577 178.184 176.600 0.011 0.000 1.049 412 K CA 1.395 57.724 56.287 0.070 0.000 0.927 412 K CB -0.247 32.292 32.500 0.065 0.000 0.713 412 K HN 0.085 nan 8.250 nan 0.000 0.443 413 Y N 0.681 120.987 120.300 0.011 0.000 2.462 413 Y HA 0.100 4.655 4.550 0.008 0.000 0.293 413 Y C 1.520 177.404 175.900 -0.026 0.000 1.195 413 Y CA 0.339 58.400 58.100 -0.066 0.000 1.276 413 Y CB 0.357 38.674 38.460 -0.238 0.000 1.082 413 Y HN 0.061 nan 8.280 nan 0.000 0.514 414 K N -0.151 120.306 120.400 0.095 0.000 2.243 414 K HA -0.017 4.308 4.320 0.008 0.000 0.201 414 K C 0.390 177.024 176.600 0.057 0.000 1.051 414 K CA 0.237 56.556 56.287 0.055 0.000 0.970 414 K CB 0.125 32.651 32.500 0.043 0.000 0.755 414 K HN 0.201 nan 8.250 nan 0.000 0.465 415 N N -0.040 118.703 118.700 0.071 0.000 2.381 415 N HA -0.064 4.681 4.740 0.008 0.000 0.254 415 N C 0.956 176.442 175.510 -0.040 0.000 1.264 415 N CA 0.223 53.281 53.050 0.014 0.000 0.942 415 N CB 1.142 39.629 38.487 0.000 0.000 1.190 415 N HN -0.019 nan 8.380 nan 0.000 0.495 416 S N 0.784 116.424 115.700 -0.100 0.000 2.382 416 S HA -0.212 4.263 4.470 0.008 0.000 0.228 416 S C 1.422 175.839 174.600 -0.305 0.000 1.027 416 S CA 1.469 59.577 58.200 -0.154 0.000 0.991 416 S CB -0.246 62.876 63.200 -0.129 0.000 0.823 416 S HN 0.699 nan 8.310 nan 0.000 0.469 417 K N -0.377 119.798 120.400 -0.375 0.000 2.442 417 K HA -0.067 4.258 4.320 0.008 0.000 0.198 417 K C 0.342 176.512 176.600 -0.716 0.000 1.044 417 K CA 1.238 57.179 56.287 -0.577 0.000 0.948 417 K CB -0.523 31.599 32.500 -0.632 0.000 0.762 417 K HN 0.565 nan 8.250 nan 0.000 0.472 418 Y N 0.235 120.420 120.300 -0.192 0.000 2.720 418 Y HA 0.246 4.800 4.550 0.008 0.000 0.268 418 Y C -0.584 175.387 175.900 0.118 0.000 1.142 418 Y CA -1.078 57.027 58.100 0.008 0.000 1.193 418 Y CB -0.455 37.996 38.460 -0.014 0.000 1.176 418 Y HN 0.194 nan 8.280 nan 0.000 0.542 419 H N -1.435 117.683 119.070 0.081 0.000 2.884 419 H HA -0.190 4.370 4.556 0.008 0.000 0.289 419 H C 1.716 177.076 175.328 0.054 0.000 1.142 419 H CA 0.761 56.841 56.048 0.052 0.000 1.158 419 H CB -1.546 28.247 29.762 0.052 0.000 1.325 419 H HN 0.567 nan 8.280 nan 0.000 0.366 420 G N -0.251 108.620 108.800 0.119 0.000 2.341 420 G HA2 -0.302 3.663 3.960 0.008 0.000 0.292 420 G HA3 -0.302 3.663 3.960 0.008 0.000 0.292 420 G C 1.209 176.141 174.900 0.053 0.000 1.021 420 G CA 1.138 46.284 45.100 0.077 0.000 0.905 420 G HN 1.164 nan 8.290 nan 0.000 0.508 421 V N -1.866 118.093 119.914 0.075 0.000 2.759 421 V HA -0.057 4.068 4.120 0.008 0.000 0.256 421 V C 2.671 178.637 176.094 -0.213 0.000 1.080 421 V CA 2.421 64.716 62.300 -0.009 0.000 1.101 421 V CB -0.489 31.366 31.823 0.053 0.000 0.698 421 V HN 1.212 nan 8.190 nan 0.000 0.477 422 S N 0.247 115.714 115.700 -0.389 0.000 2.547 422 S HA 0.067 4.542 4.470 0.008 0.000 0.235 422 S C 1.692 176.185 174.600 -0.177 0.000 0.980 422 S CA 1.421 59.248 58.200 -0.622 0.000 0.941 422 S CB -0.660 62.176 63.200 -0.607 0.000 0.763 422 S HN 0.647 nan 8.310 nan 0.000 0.532 423 L N 0.250 121.427 121.223 -0.077 0.000 2.249 423 L HA 0.313 4.657 4.340 0.008 0.000 0.207 423 L C 0.967 177.846 176.870 0.015 0.000 1.090 423 L CA -0.003 54.832 54.840 -0.009 0.000 0.802 423 L CB -0.449 41.612 42.059 0.003 0.000 0.947 423 L HN 0.249 nan 8.230 nan 0.000 0.453 424 L N 1.265 122.504 121.223 0.026 0.000 2.536 424 L HA -0.090 4.255 4.340 0.008 0.000 0.294 424 L C 0.346 177.250 176.870 0.058 0.000 1.257 424 L CA 0.217 55.089 54.840 0.054 0.000 0.850 424 L CB -0.118 41.994 42.059 0.088 0.000 1.105 424 L HN 0.264 nan 8.230 nan 0.000 0.517 425 N N 3.274 121.983 118.700 0.016 0.000 2.422 425 N HA 0.258 5.002 4.740 0.008 0.000 0.264 425 N C -2.220 173.224 175.510 -0.109 0.000 1.063 425 N CA -1.089 51.933 53.050 -0.047 0.000 0.959 425 N CB 0.953 39.419 38.487 -0.035 0.000 1.087 425 N HN 0.357 nan 8.380 nan 0.000 0.483 426 P HA 0.135 nan 4.420 nan 0.000 0.269 426 P C -2.529 174.711 177.300 -0.099 0.000 1.209 426 P CA -0.866 61.928 63.100 -0.510 0.000 0.776 426 P CB -0.330 30.735 31.700 -1.059 0.000 0.876 427 P HA 0.132 nan 4.420 nan 0.000 0.271 427 P C 0.501 177.918 177.300 0.195 0.000 1.216 427 P CA 0.131 63.291 63.100 0.101 0.000 0.771 427 P CB 0.937 32.726 31.700 0.149 0.000 0.864 428 E N 0.186 120.464 120.200 0.130 0.000 2.268 428 E HA -0.057 4.298 4.350 0.008 0.000 0.195 428 E C 0.673 177.409 176.600 0.228 0.000 0.995 428 E CA 0.981 57.469 56.400 0.147 0.000 0.836 428 E CB 0.208 29.949 29.700 0.069 0.000 0.763 428 E HN 0.454 nan 8.360 nan 0.000 0.491 429 T N -1.373 113.283 114.554 0.169 0.000 2.923 429 T HA 0.339 4.693 4.350 0.008 0.000 0.311 429 T C 0.051 174.750 174.700 -0.001 0.000 1.183 429 T CA -0.700 61.464 62.100 0.106 0.000 1.020 429 T CB 1.221 70.139 68.868 0.084 0.000 1.165 429 T HN -0.043 nan 8.240 nan 0.000 0.482 430 L N 2.495 123.635 121.223 -0.139 0.000 2.513 430 L HA 0.347 4.692 4.340 0.008 0.000 0.222 430 L C 0.627 177.357 176.870 -0.233 0.000 1.096 430 L CA 0.133 54.806 54.840 -0.280 0.000 0.857 430 L CB -0.339 41.524 42.059 -0.327 0.000 1.026 430 L HN 0.861 nan 8.230 nan 0.000 0.469 431 N N 0.633 119.280 118.700 -0.088 0.000 2.746 431 N HA -0.166 4.579 4.740 0.008 0.000 0.250 431 N C -1.016 174.449 175.510 -0.075 0.000 1.055 431 N CA 0.282 53.302 53.050 -0.050 0.000 0.699 431 N CB -1.004 37.480 38.487 -0.006 0.000 0.919 431 N HN 0.207 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.180 121.223 -0.072 0.000 2.949 432 L HA 0.000 4.345 4.340 0.008 0.000 0.249 432 L CA 0.000 54.795 54.840 -0.076 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502