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 2iw9_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITXXT 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 0.000 177.270 177.300 -0.051 0.000 1.155 176 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 176 P CB 0.000 31.722 31.700 0.037 0.000 0.726 177 D N -2.468 117.967 120.400 0.058 0.000 3.554 177 D HA 0.077 4.717 4.640 -0.000 0.000 0.366 177 D C -0.418 176.032 176.300 0.251 0.000 1.537 177 D CA -0.015 54.081 54.000 0.161 0.000 0.876 177 D CB -0.694 40.169 40.800 0.106 0.000 1.474 177 D HN 0.222 nan 8.370 nan 0.000 0.542 178 Y N -0.546 119.843 120.300 0.148 0.000 4.819 178 Y HA -0.321 4.229 4.550 -0.000 0.000 0.230 178 Y C 1.872 177.837 175.900 0.108 0.000 1.009 178 Y CA 1.724 59.879 58.100 0.091 0.000 1.971 178 Y CB -2.707 35.783 38.460 0.050 0.000 1.587 178 Y HN 0.632 nan 8.280 nan 0.000 0.587 179 H N 0.111 119.260 119.070 0.132 0.000 2.319 179 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 179 H C 1.971 177.383 175.328 0.140 0.000 1.092 179 H CA 1.835 57.954 56.048 0.118 0.000 1.302 179 H CB -0.575 29.234 29.762 0.079 0.000 1.373 179 H HN 0.707 nan 8.280 nan 0.000 0.497 180 E N 0.848 120.676 120.200 -0.620 0.000 2.047 180 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 180 E C 1.671 178.258 176.600 -0.022 0.000 0.987 180 E CA 1.092 57.284 56.400 -0.347 0.000 0.799 180 E CB 0.139 29.607 29.700 -0.387 0.000 0.752 180 E HN 0.410 nan 8.360 nan 0.000 0.449 181 D N 0.649 121.065 120.400 0.026 0.000 2.116 181 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 181 D C 2.066 178.451 176.300 0.141 0.000 0.998 181 D CA 1.220 55.282 54.000 0.104 0.000 0.836 181 D CB -0.333 40.563 40.800 0.160 0.000 0.951 181 D HN 0.318 nan 8.370 nan 0.000 0.449 182 I N 0.332 120.992 120.570 0.151 0.000 2.179 182 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 182 I C 2.531 178.735 176.117 0.145 0.000 1.088 182 I CA 1.025 62.418 61.300 0.155 0.000 1.357 182 I CB -0.335 37.739 38.000 0.123 0.000 1.051 182 I HN 0.167 nan 8.210 nan 0.000 0.409 183 H N 0.866 119.968 119.070 0.053 0.000 2.319 183 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 183 H C 2.172 177.577 175.328 0.128 0.000 1.092 183 H CA 2.228 58.318 56.048 0.068 0.000 1.302 183 H CB 0.037 29.855 29.762 0.093 0.000 1.373 183 H HN 0.221 nan 8.280 nan 0.000 0.497 184 T N 0.603 115.219 114.554 0.103 0.000 2.684 184 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 184 T C 1.729 176.473 174.700 0.074 0.000 1.036 184 T CA 1.677 63.818 62.100 0.067 0.000 1.148 184 T CB -0.769 68.166 68.868 0.112 0.000 0.863 184 T HN 0.406 nan 8.240 nan 0.000 0.436 185 Y N 1.752 122.049 120.300 -0.005 0.000 2.128 185 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 185 Y C 2.053 177.947 175.900 -0.010 0.000 1.154 185 Y CA 1.105 59.203 58.100 -0.003 0.000 1.149 185 Y CB -0.640 37.820 38.460 0.000 0.000 0.976 185 Y HN 0.155 nan 8.280 nan 0.000 0.505 186 L N -0.522 120.621 121.223 -0.134 0.000 2.083 186 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 186 L C 2.629 179.512 176.870 0.020 0.000 1.083 186 L CA 1.111 55.835 54.840 -0.193 0.000 0.752 186 L CB -0.549 41.288 42.059 -0.370 0.000 0.899 186 L HN 0.097 nan 8.230 nan 0.000 0.433 187 R N 0.280 120.802 120.500 0.036 0.000 2.096 187 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 187 R C 2.067 178.359 176.300 -0.013 0.000 1.127 187 R CA 1.503 57.626 56.100 0.037 0.000 0.968 187 R CB -0.460 29.783 30.300 -0.094 0.000 0.861 187 R HN 0.547 nan 8.270 nan 0.000 0.440 188 E N 0.041 120.202 120.200 -0.066 0.000 2.047 188 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 188 E C 1.670 178.197 176.600 -0.121 0.000 0.987 188 E CA 0.919 57.274 56.400 -0.075 0.000 0.799 188 E CB 0.097 29.764 29.700 -0.055 0.000 0.752 188 E HN 0.025 nan 8.360 nan 0.000 0.449 189 M N 1.346 120.796 119.600 -0.249 0.000 2.229 189 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 189 M C 2.117 178.366 176.300 -0.086 0.000 1.063 189 M CA 1.594 56.752 55.300 -0.237 0.000 1.114 189 M CB -0.973 31.372 32.600 -0.424 0.000 1.387 189 M HN 0.314 nan 8.290 nan 0.000 0.420 190 E N -0.106 120.085 120.200 -0.014 0.000 2.204 190 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 190 E C 1.818 178.432 176.600 0.024 0.000 0.989 190 E CA 1.282 57.712 56.400 0.049 0.000 0.824 190 E CB -0.560 29.221 29.700 0.135 0.000 0.756 190 E HN 0.263 nan 8.360 nan 0.000 0.477 191 V N 1.503 121.421 119.914 0.007 0.000 2.358 191 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 191 V C 2.236 178.331 176.094 0.001 0.000 1.047 191 V CA 2.097 64.400 62.300 0.006 0.000 1.035 191 V CB -0.420 31.406 31.823 0.004 0.000 0.658 191 V HN 0.237 nan 8.190 nan 0.000 0.452 192 K N -0.692 119.701 120.400 -0.012 0.000 2.148 192 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 192 K C 1.849 178.446 176.600 -0.005 0.000 1.050 192 K CA 1.548 57.828 56.287 -0.012 0.000 0.942 192 K CB -0.285 32.202 32.500 -0.022 0.000 0.724 192 K HN 0.427 nan 8.250 nan 0.000 0.446 193 C N 1.392 120.691 119.300 -0.001 0.000 2.697 193 C HA 0.138 4.598 4.460 -0.000 0.000 0.267 193 C C 0.849 175.855 174.990 0.028 0.000 1.278 193 C CA -0.774 58.251 59.018 0.012 0.000 1.708 193 C CB -1.023 26.726 27.740 0.016 0.000 1.860 193 C HN 0.277 nan 8.230 nan 0.000 0.589 194 K N 2.299 122.715 120.400 0.026 0.000 2.368 194 K HA 0.206 4.526 4.320 -0.000 0.000 0.282 194 K C -2.213 174.411 176.600 0.040 0.000 1.035 194 K CA -0.916 55.394 56.287 0.038 0.000 0.973 194 K CB 0.534 33.053 32.500 0.032 0.000 0.957 194 K HN 0.086 nan 8.250 nan 0.000 0.474 195 P HA -0.028 nan 4.420 nan 0.000 0.271 195 P C -1.237 176.118 177.300 0.091 0.000 1.244 195 P CA -0.238 62.907 63.100 0.075 0.000 0.793 195 P CB 0.414 32.197 31.700 0.138 0.000 0.984 196 K N 0.922 121.391 120.400 0.113 0.000 2.349 196 K HA 0.100 4.420 4.320 -0.000 0.000 0.288 196 K C 0.849 177.549 176.600 0.167 0.000 1.058 196 K CA -0.283 56.074 56.287 0.118 0.000 0.953 196 K CB 0.174 32.736 32.500 0.104 0.000 0.997 196 K HN 0.070 nan 8.250 nan 0.000 0.477 197 V N 4.005 123.956 119.914 0.062 0.000 2.392 197 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 197 V C 1.782 177.850 176.094 -0.044 0.000 1.059 197 V CA 2.251 64.549 62.300 -0.003 0.000 1.051 197 V CB -0.431 31.359 31.823 -0.055 0.000 0.658 197 V HN 1.010 nan 8.190 nan 0.000 0.455 198 G N -1.195 107.597 108.800 -0.013 0.000 3.314 198 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.238 198 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.238 198 G C 1.036 175.926 174.900 -0.018 0.000 1.184 198 G CA 0.331 45.407 45.100 -0.041 0.000 0.806 198 G HN 0.702 nan 8.290 nan 0.000 0.536 199 Y N -0.603 119.686 120.300 -0.019 0.000 2.293 199 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 199 Y C 2.253 178.149 175.900 -0.006 0.000 1.137 199 Y CA 1.205 59.298 58.100 -0.012 0.000 1.202 199 Y CB -0.321 38.135 38.460 -0.007 0.000 0.990 199 Y HN 0.170 nan 8.280 nan 0.000 0.537 200 M N 1.350 120.722 119.600 -0.379 0.000 2.229 200 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 200 M C 1.794 178.057 176.300 -0.062 0.000 1.063 200 M CA 1.599 56.770 55.300 -0.215 0.000 1.114 200 M CB -0.433 31.957 32.600 -0.350 0.000 1.387 200 M HN 0.249 nan 8.290 nan 0.000 0.420 201 K N -0.634 119.723 120.400 -0.071 0.000 2.211 201 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 201 K C 1.651 178.251 176.600 -0.000 0.000 1.047 201 K CA 1.142 57.408 56.287 -0.034 0.000 0.935 201 K CB -0.134 32.342 32.500 -0.040 0.000 0.728 201 K HN 0.371 nan 8.250 nan 0.000 0.452 202 K N 0.292 120.709 120.400 0.028 0.000 2.367 202 K HA 0.058 4.377 4.320 -0.000 0.000 0.194 202 K C 0.103 176.736 176.600 0.055 0.000 1.027 202 K CA 0.054 56.365 56.287 0.041 0.000 1.075 202 K CB 0.570 33.099 32.500 0.049 0.000 0.845 202 K HN 0.066 nan 8.250 nan 0.000 0.529 203 Q N 1.299 121.145 119.800 0.077 0.000 2.314 203 Q HA 0.085 4.425 4.340 -0.000 0.000 0.257 203 Q C -1.852 174.177 176.000 0.048 0.000 0.975 203 Q CA -1.462 54.390 55.803 0.081 0.000 0.933 203 Q CB 1.288 30.106 28.738 0.133 0.000 1.195 203 Q HN 0.081 nan 8.270 nan 0.000 0.426 204 P HA -0.088 nan 4.420 nan 0.000 0.220 204 P C 0.424 177.739 177.300 0.025 0.000 1.152 204 P CA 1.019 64.134 63.100 0.024 0.000 0.812 204 P CB 0.579 32.291 31.700 0.019 0.000 0.792 205 D N -0.702 119.718 120.400 0.034 0.000 2.449 205 D HA 0.120 4.760 4.640 -0.000 0.000 0.210 205 D C 0.882 177.205 176.300 0.038 0.000 1.094 205 D CA -0.120 53.899 54.000 0.032 0.000 0.846 205 D CB 0.227 41.047 40.800 0.033 0.000 1.003 205 D HN 0.187 nan 8.370 nan 0.000 0.504 206 I N -1.566 119.035 120.570 0.051 0.000 2.910 206 I HA 0.669 4.838 4.170 -0.000 0.000 0.310 206 I C -0.299 175.845 176.117 0.045 0.000 1.043 206 I CA -0.759 60.575 61.300 0.058 0.000 1.053 206 I CB 2.153 40.206 38.000 0.088 0.000 1.242 206 I HN -0.167 nan 8.210 nan 0.000 0.452 207 T N -1.068 113.508 114.554 0.037 0.000 2.887 207 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 207 T C 0.431 175.138 174.700 0.012 0.000 1.087 207 T CA -0.827 61.280 62.100 0.012 0.000 1.009 207 T CB 1.485 70.357 68.868 0.006 0.000 1.203 207 T HN 0.616 nan 8.240 nan 0.000 0.518 208 N N 0.628 119.318 118.700 -0.016 0.000 2.166 208 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 208 N C 1.971 177.498 175.510 0.029 0.000 1.019 208 N CA 1.434 54.477 53.050 -0.011 0.000 0.856 208 N CB -0.594 37.873 38.487 -0.034 0.000 0.993 208 N HN 0.624 nan 8.380 nan 0.000 0.426 209 S N 0.549 116.263 115.700 0.023 0.000 2.368 209 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 209 S C 1.961 176.592 174.600 0.053 0.000 1.030 209 S CA 0.820 59.041 58.200 0.035 0.000 0.999 209 S CB -0.023 63.185 63.200 0.014 0.000 0.844 209 S HN 0.218 nan 8.310 nan 0.000 0.459 210 M N 0.490 120.118 119.600 0.047 0.000 2.117 210 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 210 M C 2.469 178.816 176.300 0.077 0.000 1.065 210 M CA 1.427 56.760 55.300 0.055 0.000 1.114 210 M CB -0.394 32.236 32.600 0.049 0.000 1.361 210 M HN 0.298 nan 8.290 nan 0.000 0.408 211 R N 0.636 121.187 120.500 0.086 0.000 2.081 211 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 211 R C 2.165 178.530 176.300 0.109 0.000 1.131 211 R CA 1.605 57.770 56.100 0.108 0.000 0.960 211 R CB -0.262 30.105 30.300 0.113 0.000 0.856 211 R HN 0.350 nan 8.270 nan 0.000 0.436 212 A N 1.415 124.298 122.820 0.105 0.000 1.873 212 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 212 A C 2.179 179.841 177.584 0.129 0.000 1.193 212 A CA 1.748 53.860 52.037 0.125 0.000 0.629 212 A CB -0.663 18.436 19.000 0.166 0.000 0.826 212 A HN 0.378 nan 8.150 nan 0.000 0.447 213 I N -0.906 119.736 120.570 0.121 0.000 2.151 213 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 213 I C 2.484 178.699 176.117 0.164 0.000 1.080 213 I CA 1.619 62.993 61.300 0.123 0.000 1.339 213 I CB -0.366 37.683 38.000 0.082 0.000 1.039 213 I HN 0.444 nan 8.210 nan 0.000 0.409 214 L N 0.437 121.753 121.223 0.156 0.000 1.989 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 214 L C 2.403 179.430 176.870 0.262 0.000 1.071 214 L CA 1.841 56.814 54.840 0.221 0.000 0.749 214 L CB -0.493 41.668 42.059 0.170 0.000 0.890 214 L HN -0.015 nan 8.230 nan 0.000 0.431 215 V N -0.166 119.847 119.914 0.165 0.000 2.343 215 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 215 V C 2.298 178.451 176.094 0.098 0.000 1.051 215 V CA 1.953 64.316 62.300 0.105 0.000 1.036 215 V CB -0.815 31.039 31.823 0.051 0.000 0.654 215 V HN 0.593 nan 8.190 nan 0.000 0.451 216 D N -1.177 119.297 120.400 0.122 0.000 2.104 216 D HA -0.283 4.357 4.640 -0.000 0.000 0.194 216 D C 1.882 178.280 176.300 0.164 0.000 0.994 216 D CA 1.735 55.806 54.000 0.117 0.000 0.830 216 D CB -0.229 40.648 40.800 0.128 0.000 0.959 216 D HN 0.524 nan 8.370 nan 0.000 0.452 217 W N 0.989 122.319 121.300 0.050 0.000 2.321 217 W HA -0.162 4.498 4.660 -0.000 0.000 0.306 217 W C 1.785 178.347 176.519 0.072 0.000 1.217 217 W CA 1.421 58.801 57.345 0.059 0.000 1.257 217 W CB -0.443 29.054 29.460 0.062 0.000 1.145 217 W HN 0.059 nan 8.180 nan 0.000 0.509 218 L N -0.370 120.839 121.223 -0.022 0.000 2.083 218 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 218 L C 2.280 179.049 176.870 -0.168 0.000 1.083 218 L CA 1.234 55.951 54.840 -0.205 0.000 0.752 218 L CB -1.367 40.674 42.059 -0.030 0.000 0.899 218 L HN -0.141 nan 8.230 nan 0.000 0.433 219 V N 0.040 119.908 119.914 -0.077 0.000 2.332 219 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 219 V C 2.405 178.459 176.094 -0.067 0.000 1.055 219 V CA 1.895 64.169 62.300 -0.044 0.000 1.038 219 V CB -0.509 31.314 31.823 0.000 0.000 0.651 219 V HN 0.492 nan 8.190 nan 0.000 0.450 220 E N -0.246 119.890 120.200 -0.106 0.000 2.072 220 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 220 E C 2.279 178.775 176.600 -0.173 0.000 0.985 220 E CA 1.404 57.737 56.400 -0.111 0.000 0.801 220 E CB -0.225 29.424 29.700 -0.086 0.000 0.750 220 E HN 0.473 nan 8.360 nan 0.000 0.452 221 V N 1.120 120.836 119.914 -0.329 0.000 2.295 221 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 221 V C 2.429 178.505 176.094 -0.030 0.000 1.049 221 V CA 2.033 64.186 62.300 -0.244 0.000 1.024 221 V CB -1.109 30.420 31.823 -0.490 0.000 0.648 221 V HN 0.411 nan 8.190 nan 0.000 0.447 222 G N -0.340 108.434 108.800 -0.043 0.000 2.469 222 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 222 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 222 G C 1.493 176.414 174.900 0.035 0.000 1.150 222 G CA 0.940 46.057 45.100 0.029 0.000 0.763 222 G HN 0.485 nan 8.290 nan 0.000 0.561 223 E N 0.307 120.504 120.200 -0.007 0.000 2.072 223 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 223 E C 2.377 178.943 176.600 -0.056 0.000 0.985 223 E CA 1.141 57.535 56.400 -0.011 0.000 0.801 223 E CB -0.358 29.334 29.700 -0.013 0.000 0.750 223 E HN 0.506 nan 8.360 nan 0.000 0.452 224 E N 0.081 120.209 120.200 -0.119 0.000 2.118 224 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 224 E C 1.007 177.352 176.600 -0.426 0.000 0.992 224 E CA 1.229 57.458 56.400 -0.286 0.000 0.804 224 E CB -0.256 29.216 29.700 -0.380 0.000 0.741 224 E HN 0.354 nan 8.360 nan 0.000 0.458 225 Y N -0.051 120.212 120.300 -0.062 0.000 2.524 225 Y HA 0.314 4.864 4.550 -0.000 0.000 0.266 225 Y C -0.119 175.768 175.900 -0.022 0.000 1.180 225 Y CA -0.184 57.879 58.100 -0.061 0.000 1.244 225 Y CB 0.315 38.707 38.460 -0.113 0.000 1.125 225 Y HN -0.152 nan 8.280 nan 0.000 0.524 226 K N 0.802 121.246 120.400 0.073 0.000 3.148 226 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 226 K C -0.685 175.976 176.600 0.103 0.000 0.996 226 K CA 0.227 56.554 56.287 0.067 0.000 0.737 226 K CB -1.905 30.619 32.500 0.039 0.000 1.308 226 K HN 0.377 nan 8.250 nan 0.000 0.470 227 L N 0.922 122.216 121.223 0.118 0.000 2.453 227 L HA 0.134 4.474 4.340 -0.000 0.000 0.261 227 L C 1.320 178.261 176.870 0.117 0.000 1.179 227 L CA -0.808 54.106 54.840 0.123 0.000 0.813 227 L CB 0.382 42.518 42.059 0.128 0.000 1.110 227 L HN 0.153 nan 8.230 nan 0.000 0.466 228 Q N 1.141 121.011 119.800 0.116 0.000 2.432 228 Q HA -0.003 4.337 4.340 -0.000 0.000 0.264 228 Q C 0.640 176.725 176.000 0.141 0.000 1.035 228 Q CA 0.018 55.895 55.803 0.122 0.000 0.908 228 Q CB 0.400 29.201 28.738 0.106 0.000 1.280 228 Q HN 0.466 nan 8.270 nan 0.000 0.455 229 N N 1.629 120.431 118.700 0.170 0.000 2.166 229 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 229 N C 1.412 177.073 175.510 0.253 0.000 1.019 229 N CA 1.052 54.234 53.050 0.221 0.000 0.856 229 N CB 0.036 38.677 38.487 0.257 0.000 0.993 229 N HN 0.555 nan 8.380 nan 0.000 0.426 230 E N 0.500 120.788 120.200 0.147 0.000 2.118 230 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 230 E C 1.512 178.183 176.600 0.118 0.000 0.992 230 E CA 1.514 57.976 56.400 0.102 0.000 0.804 230 E CB -0.420 29.319 29.700 0.065 0.000 0.741 230 E HN 0.266 nan 8.360 nan 0.000 0.458 231 T N 1.340 115.962 114.554 0.113 0.000 2.708 231 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 231 T C 1.789 176.508 174.700 0.032 0.000 1.037 231 T CA 1.095 63.245 62.100 0.083 0.000 1.146 231 T CB -0.399 68.534 68.868 0.108 0.000 0.865 231 T HN 0.188 nan 8.240 nan 0.000 0.435 232 L N 0.268 121.527 121.223 0.060 0.000 1.990 232 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 232 L C 2.498 179.329 176.870 -0.066 0.000 1.072 232 L CA 2.119 56.957 54.840 -0.003 0.000 0.755 232 L CB -0.463 41.599 42.059 0.005 0.000 0.889 232 L HN 0.384 nan 8.230 nan 0.000 0.432 233 H N -0.466 118.572 119.070 -0.054 0.000 2.352 233 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 233 H C 2.239 177.465 175.328 -0.171 0.000 1.097 233 H CA 1.955 57.957 56.048 -0.077 0.000 1.311 233 H CB -0.212 29.526 29.762 -0.040 0.000 1.377 233 H HN 0.275 nan 8.280 nan 0.000 0.504 234 L N -0.336 120.811 121.223 -0.127 0.000 2.017 234 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 234 L C 2.745 179.090 176.870 -0.875 0.000 1.073 234 L CA 1.020 55.566 54.840 -0.490 0.000 0.745 234 L CB -0.588 41.202 42.059 -0.448 0.000 0.894 234 L HN 0.361 nan 8.230 nan 0.000 0.432 235 A N -0.367 122.136 122.820 -0.528 0.000 1.908 235 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 235 A C 2.314 179.764 177.584 -0.222 0.000 1.181 235 A CA 2.072 53.890 52.037 -0.366 0.000 0.627 235 A CB -0.917 18.002 19.000 -0.135 0.000 0.818 235 A HN 0.223 nan 8.150 nan 0.000 0.445 236 V N 1.234 121.049 119.914 -0.164 0.000 2.343 236 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 236 V C 2.521 178.592 176.094 -0.038 0.000 1.051 236 V CA 2.078 64.336 62.300 -0.070 0.000 1.036 236 V CB -1.023 30.754 31.823 -0.077 0.000 0.654 236 V HN 0.786 nan 8.190 nan 0.000 0.451 237 N N -0.136 118.507 118.700 -0.094 0.000 2.104 237 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 237 N C 1.981 177.549 175.510 0.096 0.000 1.024 237 N CA 1.933 54.975 53.050 -0.015 0.000 0.853 237 N CB -0.189 38.272 38.487 -0.043 0.000 1.008 237 N HN 0.489 nan 8.380 nan 0.000 0.424 238 Y N 1.410 121.693 120.300 -0.028 0.000 2.181 238 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 238 Y C 2.511 178.406 175.900 -0.008 0.000 1.146 238 Y CA 0.348 58.424 58.100 -0.041 0.000 1.164 238 Y CB -0.881 37.529 38.460 -0.083 0.000 0.982 238 Y HN 0.067 nan 8.280 nan 0.000 0.515 239 I N -0.086 120.564 120.570 0.133 0.000 2.179 239 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 239 I C 1.986 178.144 176.117 0.069 0.000 1.088 239 I CA 1.624 62.975 61.300 0.086 0.000 1.357 239 I CB -0.356 37.681 38.000 0.062 0.000 1.051 239 I HN 0.091 nan 8.210 nan 0.000 0.409 240 D N 0.644 121.078 120.400 0.058 0.000 2.144 240 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 240 D C 2.369 178.563 176.300 -0.176 0.000 0.978 240 D CA 1.106 55.099 54.000 -0.013 0.000 0.833 240 D CB -0.158 40.745 40.800 0.173 0.000 0.961 240 D HN 0.279 nan 8.370 nan 0.000 0.470 241 R N -0.500 119.982 120.500 -0.029 0.000 2.092 241 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 241 R C 2.233 178.486 176.300 -0.078 0.000 1.119 241 R CA 0.591 56.665 56.100 -0.043 0.000 0.970 241 R CB -0.372 29.944 30.300 0.027 0.000 0.864 241 R HN 0.155 nan 8.270 nan 0.000 0.440 242 F N 1.259 121.118 119.950 -0.152 0.000 2.102 242 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 242 F C 1.749 177.419 175.800 -0.217 0.000 1.105 242 F CA 1.439 59.347 58.000 -0.154 0.000 1.239 242 F CB -0.028 38.906 39.000 -0.111 0.000 0.991 242 F HN -0.102 nan 8.300 nan 0.000 0.474 243 L N -0.744 120.400 121.223 -0.131 0.000 2.376 243 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 243 L C 2.305 178.803 176.870 -0.620 0.000 1.133 243 L CA 0.721 55.352 54.840 -0.348 0.000 0.816 243 L CB -0.753 41.078 42.059 -0.379 0.000 0.933 243 L HN 0.056 nan 8.230 nan 0.000 0.449 244 S N -0.343 114.962 115.700 -0.657 0.000 2.419 244 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 244 S C 1.977 176.452 174.600 -0.208 0.000 1.016 244 S CA 1.598 59.576 58.200 -0.370 0.000 0.974 244 S CB -0.052 63.019 63.200 -0.215 0.000 0.786 244 S HN 0.664 nan 8.310 nan 0.000 0.492 245 S N -1.137 114.402 115.700 -0.270 0.000 2.604 245 S HA 0.386 4.856 4.470 -0.000 0.000 0.235 245 S C 0.240 174.669 174.600 -0.284 0.000 1.043 245 S CA -0.436 57.621 58.200 -0.238 0.000 0.997 245 S CB 0.271 63.330 63.200 -0.235 0.000 0.956 245 S HN 0.119 nan 8.310 nan 0.000 0.535 246 M N 2.644 122.014 119.600 -0.385 0.000 2.190 246 M HA 0.506 4.986 4.480 -0.000 0.000 0.312 246 M C -0.829 175.379 176.300 -0.153 0.000 0.990 246 M CA -0.290 54.793 55.300 -0.363 0.000 0.927 246 M CB 1.317 33.446 32.600 -0.784 0.000 1.571 246 M HN -0.009 nan 8.290 nan 0.000 0.427 247 S N 2.243 117.900 115.700 -0.071 0.000 2.549 247 S HA 0.532 5.002 4.470 -0.000 0.000 0.279 247 S C 0.040 174.665 174.600 0.041 0.000 1.321 247 S CA -0.555 57.646 58.200 0.002 0.000 1.054 247 S CB 0.660 63.862 63.200 0.004 0.000 0.899 247 S HN 0.502 nan 8.310 nan 0.000 0.497 248 V N 4.585 124.543 119.914 0.074 0.000 2.577 248 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 248 V C -0.091 176.047 176.094 0.074 0.000 1.042 248 V CA -0.787 61.571 62.300 0.096 0.000 0.872 248 V CB 1.644 33.554 31.823 0.145 0.000 0.998 248 V HN 0.749 nan 8.190 nan 0.000 0.423 249 L N 4.505 125.764 121.223 0.061 0.000 2.452 249 L HA 0.354 4.694 4.340 -0.000 0.000 0.267 249 L C 2.057 178.960 176.870 0.055 0.000 1.188 249 L CA -0.267 54.604 54.840 0.051 0.000 0.821 249 L CB 0.614 42.699 42.059 0.043 0.000 1.102 249 L HN 0.847 nan 8.230 nan 0.000 0.470 250 R N 1.511 122.039 120.500 0.046 0.000 2.105 250 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 250 R C 1.591 177.919 176.300 0.047 0.000 1.135 250 R CA 1.567 57.693 56.100 0.043 0.000 0.967 250 R CB -0.857 29.460 30.300 0.030 0.000 0.861 250 R HN 0.826 nan 8.270 nan 0.000 0.442 251 G N 0.904 109.734 108.800 0.051 0.000 2.535 251 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 251 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 251 G C 1.183 176.175 174.900 0.153 0.000 1.122 251 G CA 0.266 45.409 45.100 0.072 0.000 0.769 251 G HN 0.198 nan 8.290 nan 0.000 0.549 252 K N -0.449 120.018 120.400 0.111 0.000 2.374 252 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 252 K C 1.834 178.443 176.600 0.015 0.000 1.040 252 K CA -0.400 55.929 56.287 0.069 0.000 1.085 252 K CB 0.368 32.881 32.500 0.021 0.000 0.873 252 K HN 0.295 nan 8.250 nan 0.000 0.539 253 L N 1.986 123.241 121.223 0.053 0.000 2.046 253 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 253 L C 2.395 179.282 176.870 0.028 0.000 1.077 253 L CA 1.945 56.810 54.840 0.041 0.000 0.747 253 L CB -0.347 41.749 42.059 0.061 0.000 0.896 253 L HN 0.206 nan 8.230 nan 0.000 0.432 254 Q N -1.178 118.657 119.800 0.057 0.000 2.124 254 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 254 Q C 2.218 178.247 176.000 0.047 0.000 0.977 254 Q CA 1.717 57.551 55.803 0.052 0.000 0.850 254 Q CB -0.211 28.507 28.738 -0.034 0.000 0.901 254 Q HN 0.514 nan 8.270 nan 0.000 0.429 255 L N 0.023 121.139 121.223 -0.179 0.000 2.012 255 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 255 L C 2.155 178.847 176.870 -0.297 0.000 1.073 255 L CA 1.542 56.050 54.840 -0.555 0.000 0.748 255 L CB -0.773 40.689 42.059 -0.996 0.000 0.891 255 L HN 0.093 nan 8.230 nan 0.000 0.431 256 V N 0.107 119.867 119.914 -0.256 0.000 2.287 256 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 256 V C 2.611 178.587 176.094 -0.198 0.000 1.053 256 V CA 1.955 64.059 62.300 -0.328 0.000 1.027 256 V CB -1.700 29.919 31.823 -0.340 0.000 0.646 256 V HN 0.638 nan 8.190 nan 0.000 0.447 257 G N -0.830 107.945 108.800 -0.042 0.000 2.422 257 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 257 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 257 G C 1.680 176.650 174.900 0.116 0.000 1.146 257 G CA 1.467 46.613 45.100 0.077 0.000 0.769 257 G HN 0.476 nan 8.290 nan 0.000 0.547 258 T N 1.700 116.351 114.554 0.161 0.000 2.708 258 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 258 T C 2.823 177.458 174.700 -0.109 0.000 1.037 258 T CA 1.629 63.827 62.100 0.163 0.000 1.146 258 T CB -0.397 68.612 68.868 0.237 0.000 0.865 258 T HN 0.368 nan 8.240 nan 0.000 0.435 259 A N 1.362 124.086 122.820 -0.159 0.000 1.933 259 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 259 A C 2.641 180.099 177.584 -0.210 0.000 1.175 259 A CA 1.794 53.694 52.037 -0.228 0.000 0.628 259 A CB -1.073 17.781 19.000 -0.243 0.000 0.814 259 A HN 0.507 nan 8.150 nan 0.000 0.444 260 A N -1.121 121.614 122.820 -0.143 0.000 1.902 260 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 260 A C 2.169 179.748 177.584 -0.009 0.000 1.181 260 A CA 2.206 54.237 52.037 -0.011 0.000 0.623 260 A CB -0.448 18.562 19.000 0.017 0.000 0.818 260 A HN 0.513 nan 8.150 nan 0.000 0.443 261 M N -0.892 118.650 119.600 -0.097 0.000 2.156 261 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 261 M C 1.863 177.984 176.300 -0.299 0.000 1.067 261 M CA 1.356 56.597 55.300 -0.099 0.000 1.131 261 M CB -0.536 32.076 32.600 0.020 0.000 1.368 261 M HN 0.380 nan 8.290 nan 0.000 0.416 262 L N -0.111 120.657 121.223 -0.758 0.000 2.012 262 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 262 L C 2.004 178.711 176.870 -0.272 0.000 1.073 262 L CA 1.990 56.282 54.840 -0.914 0.000 0.748 262 L CB -0.877 40.630 42.059 -0.920 0.000 0.891 262 L HN 0.403 nan 8.230 nan 0.000 0.431 263 L N -0.612 120.523 121.223 -0.147 0.000 2.046 263 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 263 L C 2.700 179.679 176.870 0.181 0.000 1.077 263 L CA 1.207 56.048 54.840 0.002 0.000 0.747 263 L CB -0.953 41.068 42.059 -0.063 0.000 0.896 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 A N -0.692 122.274 122.820 0.244 0.000 1.933 264 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 264 A C 2.509 180.220 177.584 0.211 0.000 1.175 264 A CA 2.102 54.285 52.037 0.242 0.000 0.628 264 A CB -0.599 18.404 19.000 0.004 0.000 0.814 264 A HN 0.377 nan 8.150 nan 0.000 0.444 265 S N -0.258 115.531 115.700 0.150 0.000 2.356 265 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 265 S C 1.965 176.657 174.600 0.154 0.000 1.032 265 S CA 1.690 59.993 58.200 0.172 0.000 1.005 265 S CB -0.265 63.087 63.200 0.253 0.000 0.867 265 S HN 0.630 nan 8.310 nan 0.000 0.449 266 K N 0.020 120.502 120.400 0.137 0.000 2.103 266 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 266 K C 1.849 178.532 176.600 0.139 0.000 1.048 266 K CA 1.376 57.733 56.287 0.117 0.000 0.930 266 K CB -0.271 32.286 32.500 0.095 0.000 0.716 266 K HN 0.323 nan 8.250 nan 0.000 0.444 267 F N 1.569 121.559 119.950 0.065 0.000 2.084 267 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 267 F C 2.288 178.119 175.800 0.052 0.000 1.111 267 F CA 1.615 59.658 58.000 0.072 0.000 1.224 267 F CB 0.148 39.223 39.000 0.125 0.000 0.991 267 F HN -0.073 nan 8.300 nan 0.000 0.471 268 E N -0.021 120.291 120.200 0.187 0.000 2.251 268 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 268 E C 0.193 176.805 176.600 0.020 0.000 0.964 268 E CA 0.197 56.658 56.400 0.101 0.000 0.868 268 E CB -0.060 29.775 29.700 0.226 0.000 0.828 268 E HN 0.209 nan 8.360 nan 0.000 0.481 269 E N 0.513 120.738 120.200 0.041 0.000 2.301 269 E HA 0.105 4.455 4.350 -0.000 0.000 0.275 269 E C 1.212 177.769 176.600 -0.070 0.000 1.030 269 E CA -0.144 56.267 56.400 0.018 0.000 0.852 269 E CB 1.241 30.988 29.700 0.079 0.000 1.060 269 E HN 0.203 nan 8.360 nan 0.000 0.401 270 I N 1.268 121.747 120.570 -0.152 0.000 2.226 270 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 270 I C 0.300 176.104 176.117 -0.522 0.000 1.100 270 I CA 1.349 62.411 61.300 -0.397 0.000 1.374 270 I CB -0.015 37.648 38.000 -0.561 0.000 1.057 270 I HN 0.383 nan 8.210 nan 0.000 0.413 271 Y N 1.140 121.458 120.300 0.030 0.000 2.787 271 Y HA 0.386 4.936 4.550 -0.000 0.000 0.352 271 Y C -2.331 173.595 175.900 0.044 0.000 1.027 271 Y CA -3.282 54.837 58.100 0.032 0.000 1.219 271 Y CB -0.343 38.133 38.460 0.027 0.000 1.110 271 Y HN -0.040 nan 8.280 nan 0.000 0.614 272 P HA 0.200 nan 4.420 nan 0.000 0.272 272 P C -2.492 174.878 177.300 0.117 0.000 1.223 272 P CA -1.385 61.807 63.100 0.153 0.000 0.784 272 P CB 0.390 32.187 31.700 0.161 0.000 0.923 273 P HA 0.033 nan 4.420 nan 0.000 0.268 273 P C -0.007 177.290 177.300 -0.005 0.000 1.208 273 P CA -0.004 62.971 63.100 -0.208 0.000 0.777 273 P CB 0.266 31.412 31.700 -0.925 0.000 0.875 274 E N 0.657 120.837 120.200 -0.034 0.000 2.374 274 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 274 E C 0.531 177.223 176.600 0.153 0.000 1.101 274 E CA -0.809 55.633 56.400 0.069 0.000 0.907 274 E CB 0.340 30.065 29.700 0.041 0.000 1.014 274 E HN 0.028 nan 8.360 nan 0.000 0.427 275 V N 1.974 122.005 119.914 0.196 0.000 2.324 275 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 275 V C 2.388 178.608 176.094 0.211 0.000 1.060 275 V CA 2.580 65.025 62.300 0.242 0.000 1.042 275 V CB -1.138 30.767 31.823 0.138 0.000 0.650 275 V HN 0.886 nan 8.190 nan 0.000 0.450 276 A N -0.465 122.433 122.820 0.130 0.000 1.940 276 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 276 A C 2.181 179.840 177.584 0.125 0.000 1.176 276 A CA 2.104 54.211 52.037 0.116 0.000 0.631 276 A CB -0.484 18.560 19.000 0.073 0.000 0.814 276 A HN 0.660 nan 8.150 nan 0.000 0.446 277 E N -1.209 119.010 120.200 0.031 0.000 2.077 277 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 277 E C 1.667 178.218 176.600 -0.082 0.000 0.989 277 E CA 1.283 57.643 56.400 -0.067 0.000 0.800 277 E CB -0.301 29.181 29.700 -0.362 0.000 0.746 277 E HN 0.705 nan 8.360 nan 0.000 0.452 278 F N 0.450 120.406 119.950 0.011 0.000 2.171 278 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 278 F C 2.318 178.223 175.800 0.176 0.000 1.090 278 F CA 0.743 58.788 58.000 0.074 0.000 1.293 278 F CB -0.638 38.383 39.000 0.035 0.000 1.013 278 F HN -0.115 nan 8.300 nan 0.000 0.486 279 V N -0.776 119.334 119.914 0.327 0.000 2.295 279 V HA -0.340 3.779 4.120 -0.000 0.000 0.246 279 V C 2.089 178.340 176.094 0.261 0.000 1.049 279 V CA 2.024 64.486 62.300 0.270 0.000 1.024 279 V CB -1.019 30.931 31.823 0.212 0.000 0.648 279 V HN 0.407 nan 8.190 nan 0.000 0.447 280 Y N 1.818 122.208 120.300 0.150 0.000 2.165 280 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 280 Y C 2.241 178.249 175.900 0.180 0.000 1.155 280 Y CA 2.205 60.387 58.100 0.136 0.000 1.164 280 Y CB -0.315 38.214 38.460 0.115 0.000 0.978 280 Y HN 0.409 nan 8.280 nan 0.000 0.513 281 I N -1.330 119.349 120.570 0.182 0.000 2.676 281 I HA 0.028 4.198 4.170 -0.000 0.000 0.259 281 I C 1.113 177.436 176.117 0.344 0.000 1.194 281 I CA 0.707 62.132 61.300 0.209 0.000 1.473 281 I CB -1.153 37.075 38.000 0.380 0.000 1.096 281 I HN 0.153 nan 8.210 nan 0.000 0.443 286 Y N 1.839 122.141 120.300 0.002 0.000 2.665 286 Y HA 0.694 5.244 4.550 -0.000 0.000 0.336 286 Y C 0.637 176.555 175.900 0.030 0.000 1.085 286 Y CA -1.329 56.778 58.100 0.012 0.000 1.096 286 Y CB 0.791 39.258 38.460 0.013 0.000 1.301 286 Y HN 0.082 nan 8.280 nan 0.000 0.493 287 T N -2.746 111.934 114.554 0.209 0.000 2.912 287 T HA 0.292 4.642 4.350 -0.000 0.000 0.280 287 T C 0.938 175.710 174.700 0.121 0.000 0.989 287 T CA -0.812 61.367 62.100 0.131 0.000 0.995 287 T CB 1.577 70.499 68.868 0.089 0.000 1.077 287 T HN 0.729 nan 8.240 nan 0.000 0.531 288 K N 0.370 120.829 120.400 0.098 0.000 2.097 288 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 288 K C 2.256 178.889 176.600 0.055 0.000 1.049 288 K CA 1.339 57.677 56.287 0.085 0.000 0.933 288 K CB -0.180 32.366 32.500 0.078 0.000 0.717 288 K HN 0.692 nan 8.250 nan 0.000 0.442 289 K N 0.626 121.053 120.400 0.045 0.000 2.057 289 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 289 K C 2.081 178.688 176.600 0.012 0.000 1.049 289 K CA 1.679 57.980 56.287 0.024 0.000 0.931 289 K CB 0.019 32.532 32.500 0.022 0.000 0.714 289 K HN 0.258 nan 8.250 nan 0.000 0.440 290 Q N 0.027 119.840 119.800 0.023 0.000 2.050 290 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 290 Q C 2.136 178.101 176.000 -0.058 0.000 0.980 290 Q CA 1.630 57.426 55.803 -0.011 0.000 0.840 290 Q CB 0.060 28.807 28.738 0.015 0.000 0.898 290 Q HN 0.163 nan 8.270 nan 0.000 0.424 291 V N 0.760 120.655 119.914 -0.031 0.000 2.343 291 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 291 V C 2.100 178.161 176.094 -0.055 0.000 1.051 291 V CA 1.249 63.516 62.300 -0.054 0.000 1.036 291 V CB -0.402 31.431 31.823 0.018 0.000 0.654 291 V HN 0.292 nan 8.190 nan 0.000 0.451 292 L N -0.401 120.810 121.223 -0.021 0.000 2.056 292 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 292 L C 2.539 179.404 176.870 -0.010 0.000 1.078 292 L CA 1.699 56.531 54.840 -0.013 0.000 0.749 292 L CB -1.071 40.990 42.059 0.003 0.000 0.901 292 L HN 0.239 nan 8.230 nan 0.000 0.433 293 R N -1.621 118.868 120.500 -0.019 0.000 2.081 293 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 293 R C 2.135 178.439 176.300 0.007 0.000 1.131 293 R CA 1.520 57.614 56.100 -0.009 0.000 0.960 293 R CB -0.382 29.905 30.300 -0.022 0.000 0.856 293 R HN 0.213 nan 8.270 nan 0.000 0.436 294 M N 1.290 120.856 119.600 -0.055 0.000 2.159 294 M HA -0.163 4.316 4.480 -0.000 0.000 0.263 294 M C 1.966 178.191 176.300 -0.124 0.000 1.063 294 M CA 1.681 56.915 55.300 -0.110 0.000 1.110 294 M CB -0.244 32.236 32.600 -0.201 0.000 1.374 294 M HN 0.084 nan 8.290 nan 0.000 0.411 295 E N -1.368 118.770 120.200 -0.104 0.000 2.049 295 E HA -0.341 4.009 4.350 -0.000 0.000 0.198 295 E C 2.060 178.601 176.600 -0.097 0.000 1.007 295 E CA 1.993 58.322 56.400 -0.120 0.000 0.809 295 E CB -0.428 29.216 29.700 -0.092 0.000 0.749 295 E HN 0.786 nan 8.360 nan 0.000 0.450 296 H N -0.262 118.740 119.070 -0.114 0.000 2.353 296 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 296 H C 2.089 177.366 175.328 -0.086 0.000 1.090 296 H CA 1.747 57.740 56.048 -0.092 0.000 1.327 296 H CB -0.162 29.579 29.762 -0.034 0.000 1.383 296 H HN 0.249 nan 8.280 nan 0.000 0.508 297 L N 0.054 121.305 121.223 0.046 0.000 2.046 297 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 297 L C 2.304 179.201 176.870 0.045 0.000 1.077 297 L CA 1.372 56.241 54.840 0.048 0.000 0.747 297 L CB -0.773 41.364 42.059 0.130 0.000 0.896 297 L HN 0.285 nan 8.230 nan 0.000 0.432 298 V N -0.408 119.485 119.914 -0.035 0.000 2.295 298 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 298 V C 2.597 178.575 176.094 -0.193 0.000 1.049 298 V CA 2.028 64.298 62.300 -0.049 0.000 1.024 298 V CB -0.602 31.057 31.823 -0.273 0.000 0.648 298 V HN 0.436 nan 8.190 nan 0.000 0.447 299 L N -0.119 120.869 121.223 -0.391 0.000 2.042 299 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 299 L C 2.667 179.204 176.870 -0.555 0.000 1.076 299 L CA 1.998 56.408 54.840 -0.718 0.000 0.749 299 L CB -0.671 40.699 42.059 -1.149 0.000 0.893 299 L HN 0.318 nan 8.230 nan 0.000 0.432 300 K N 0.184 120.362 120.400 -0.369 0.000 2.002 300 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 300 K C 2.022 178.553 176.600 -0.114 0.000 1.048 300 K CA 1.730 57.902 56.287 -0.192 0.000 0.930 300 K CB -0.098 32.299 32.500 -0.172 0.000 0.714 300 K HN 0.125 nan 8.250 nan 0.000 0.438 301 V N 1.848 121.707 119.914 -0.093 0.000 2.343 301 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 301 V C 2.185 178.218 176.094 -0.101 0.000 1.051 301 V CA 1.435 63.672 62.300 -0.105 0.000 1.036 301 V CB -0.259 31.472 31.823 -0.152 0.000 0.654 301 V HN 0.318 nan 8.190 nan 0.000 0.451 302 L N 0.808 121.967 121.223 -0.106 0.000 2.599 302 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 302 L C 1.359 178.169 176.870 -0.100 0.000 1.141 302 L CA 0.813 55.580 54.840 -0.122 0.000 0.877 302 L CB -1.106 40.831 42.059 -0.202 0.000 1.009 302 L HN 0.693 nan 8.230 nan 0.000 0.447 303 T N -3.632 110.882 114.554 -0.067 0.000 3.852 303 T HA -0.338 4.012 4.350 -0.000 0.000 0.361 303 T C 0.401 175.209 174.700 0.180 0.000 0.759 303 T CA 0.710 62.846 62.100 0.060 0.000 1.899 303 T CB -2.709 66.186 68.868 0.045 0.000 1.822 303 T HN 0.385 nan 8.240 nan 0.000 0.778 304 F N -1.311 118.568 119.950 -0.119 0.000 3.006 304 F HA -0.154 4.373 4.527 0.000 0.000 0.289 304 F C 0.565 176.293 175.800 -0.120 0.000 0.772 304 F CA 1.194 59.123 58.000 -0.119 0.000 1.162 304 F CB -1.421 37.535 39.000 -0.073 0.000 1.382 304 F HN 0.496 nan 8.300 nan 0.000 0.406 305 D N 1.838 122.221 120.400 -0.029 0.000 2.522 305 D HA 0.320 4.960 4.640 -0.000 0.000 0.218 305 D C 1.189 177.396 176.300 -0.154 0.000 1.149 305 D CA -0.012 53.961 54.000 -0.044 0.000 0.981 305 D CB 0.328 41.115 40.800 -0.022 0.000 1.041 305 D HN 0.338 nan 8.370 nan 0.000 0.518 306 L N 0.247 121.341 121.223 -0.215 0.000 2.638 306 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 306 L C 1.351 177.924 176.870 -0.496 0.000 1.099 306 L CA 0.060 54.646 54.840 -0.424 0.000 0.883 306 L CB 0.344 42.072 42.059 -0.551 0.000 1.136 306 L HN 0.142 nan 8.230 nan 0.000 0.492 307 A N 1.446 124.069 122.820 -0.329 0.000 3.077 307 A HA 0.557 4.877 4.320 -0.000 0.000 0.255 307 A C 0.653 178.202 177.584 -0.058 0.000 1.728 307 A CA -0.122 51.796 52.037 -0.198 0.000 1.383 307 A CB -0.697 18.415 19.000 0.185 0.000 1.097 307 A HN 0.206 nan 8.150 nan 0.000 0.634 308 A N 2.031 124.808 122.820 -0.071 0.000 2.310 308 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 308 A C -2.602 174.974 177.584 -0.012 0.000 1.147 308 A CA -1.670 50.360 52.037 -0.011 0.000 0.818 308 A CB 0.121 19.144 19.000 0.039 0.000 1.096 308 A HN 0.422 nan 8.150 nan 0.000 0.495 309 P HA 0.269 nan 4.420 nan 0.000 0.268 309 P C 0.005 177.342 177.300 0.060 0.000 1.205 309 P CA 0.248 63.344 63.100 -0.007 0.000 0.771 309 P CB 0.888 32.624 31.700 0.061 0.000 0.858 310 T N -1.920 112.654 114.554 0.033 0.000 2.907 310 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 310 T C 1.026 175.788 174.700 0.103 0.000 1.066 310 T CA -0.756 61.383 62.100 0.064 0.000 1.012 310 T CB 0.602 69.462 68.868 -0.015 0.000 1.184 310 T HN -0.040 nan 8.240 nan 0.000 0.522 311 V N 1.560 121.524 119.914 0.083 0.000 2.324 311 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 311 V C 2.811 178.817 176.094 -0.147 0.000 1.060 311 V CA 2.614 64.934 62.300 0.034 0.000 1.042 311 V CB -1.303 30.565 31.823 0.075 0.000 0.650 311 V HN 1.020 nan 8.190 nan 0.000 0.450 312 N N -0.009 118.442 118.700 -0.414 0.000 2.104 312 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 312 N C 1.903 177.248 175.510 -0.275 0.000 1.024 312 N CA 1.910 54.723 53.050 -0.396 0.000 0.853 312 N CB -0.184 37.980 38.487 -0.538 0.000 1.008 312 N HN 0.589 nan 8.380 nan 0.000 0.424 313 Q N -1.289 118.364 119.800 -0.245 0.000 2.084 313 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 313 Q C 1.699 177.442 176.000 -0.428 0.000 0.978 313 Q CA 1.421 57.043 55.803 -0.301 0.000 0.844 313 Q CB -0.190 28.352 28.738 -0.328 0.000 0.898 313 Q HN 0.434 nan 8.270 nan 0.000 0.426 314 F N 0.532 120.285 119.950 -0.328 0.000 2.146 314 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 314 F C 2.058 177.281 175.800 -0.962 0.000 1.096 314 F CA 0.946 58.597 58.000 -0.582 0.000 1.275 314 F CB -0.371 38.314 39.000 -0.525 0.000 1.008 314 F HN 0.015 nan 8.300 nan 0.000 0.480 315 L N -0.764 120.105 121.223 -0.591 0.000 2.043 315 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 315 L C 2.436 178.568 176.870 -1.230 0.000 1.075 315 L CA 1.766 56.104 54.840 -0.836 0.000 0.752 315 L CB -1.024 40.673 42.059 -0.603 0.000 0.891 315 L HN 0.157 nan 8.230 nan 0.000 0.432 316 T N -1.051 113.044 114.554 -0.765 0.000 2.788 316 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 316 T C 1.879 176.424 174.700 -0.258 0.000 1.044 316 T CA 1.283 63.107 62.100 -0.460 0.000 1.139 316 T CB -0.052 68.697 68.868 -0.197 0.000 0.867 316 T HN 0.412 nan 8.240 nan 0.000 0.454 317 Q N -0.510 119.140 119.800 -0.250 0.000 2.083 317 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 317 Q C 2.078 178.105 176.000 0.044 0.000 0.969 317 Q CA 1.216 56.989 55.803 -0.050 0.000 0.838 317 Q CB -0.209 28.529 28.738 0.000 0.000 0.900 317 Q HN 0.535 nan 8.270 nan 0.000 0.436 318 Y N -0.336 119.795 120.300 -0.281 0.000 2.224 318 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 318 Y C 2.020 177.649 175.900 -0.450 0.000 1.146 318 Y CA 0.309 58.127 58.100 -0.470 0.000 1.182 318 Y CB -0.769 37.316 38.460 -0.624 0.000 0.983 318 Y HN 0.101 nan 8.280 nan 0.000 0.524 319 F N -0.192 119.620 119.950 -0.230 0.000 2.192 319 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 319 F C 2.158 177.977 175.800 0.030 0.000 1.079 319 F CA 0.522 58.458 58.000 -0.106 0.000 1.303 319 F CB -1.564 37.446 39.000 0.017 0.000 1.024 319 F HN 0.048 nan 8.300 nan 0.000 0.494 320 L N -0.952 120.417 121.223 0.244 0.000 2.450 320 L HA -0.200 4.140 4.340 -0.000 0.000 0.224 320 L C 1.774 178.684 176.870 0.068 0.000 1.149 320 L CA 0.986 55.914 54.840 0.148 0.000 0.816 320 L CB -0.746 41.376 42.059 0.105 0.000 0.932 320 L HN 0.297 nan 8.230 nan 0.000 0.449 321 H N -0.563 118.526 119.070 0.031 0.000 2.526 321 H HA 0.170 4.726 4.556 -0.000 0.000 0.274 321 H C 0.340 175.736 175.328 0.113 0.000 0.999 321 H CA -0.190 55.872 56.048 0.024 0.000 1.157 321 H CB 0.384 30.107 29.762 -0.066 0.000 1.407 321 H HN 0.482 nan 8.280 nan 0.000 0.568 322 Q N 1.297 121.246 119.800 0.248 0.000 2.327 322 Q HA 0.198 4.538 4.340 -0.000 0.000 0.254 322 Q C -0.162 175.902 176.000 0.108 0.000 0.952 322 Q CA 0.114 56.056 55.803 0.232 0.000 0.884 322 Q CB 1.447 30.327 28.738 0.236 0.000 1.224 322 Q HN 0.267 nan 8.270 nan 0.000 0.422 323 Q N 2.845 122.695 119.800 0.084 0.000 2.589 323 Q HA 0.315 4.654 4.340 -0.000 0.000 0.245 323 Q C -2.360 173.658 176.000 0.030 0.000 0.931 323 Q CA -1.476 54.350 55.803 0.040 0.000 0.730 323 Q CB 1.150 29.904 28.738 0.026 0.000 1.315 323 Q HN 0.482 nan 8.270 nan 0.000 0.469 324 P HA 0.475 nan 4.420 nan 0.000 0.284 324 P C -0.920 176.397 177.300 0.028 0.000 1.292 324 P CA -0.592 62.519 63.100 0.018 0.000 0.800 324 P CB 0.673 32.376 31.700 0.004 0.000 1.188 325 A N 1.250 124.084 122.820 0.023 0.000 2.511 325 A HA 0.184 4.503 4.320 -0.000 0.000 0.242 325 A C 0.402 177.975 177.584 -0.018 0.000 1.069 325 A CA -0.032 52.016 52.037 0.018 0.000 0.763 325 A CB -0.690 18.317 19.000 0.011 0.000 1.001 325 A HN 0.622 nan 8.150 nan 0.000 0.498 326 N N 1.789 120.465 118.700 -0.040 0.000 2.448 326 N HA 0.166 4.906 4.740 -0.000 0.000 0.279 326 N C 0.508 175.929 175.510 -0.149 0.000 1.025 326 N CA -0.538 52.464 53.050 -0.080 0.000 0.898 326 N CB 1.442 39.897 38.487 -0.054 0.000 1.303 326 N HN 0.502 nan 8.380 nan 0.000 0.495 327 C N 2.957 122.129 119.300 -0.212 0.000 2.425 327 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 327 C C 2.327 177.106 174.990 -0.353 0.000 1.280 327 C CA 0.657 59.463 59.018 -0.354 0.000 1.744 327 C CB -0.377 26.985 27.740 -0.629 0.000 1.989 327 C HN 0.723 nan 8.230 nan 0.000 0.491 328 K N 0.420 120.662 120.400 -0.263 0.000 2.057 328 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 328 K C 1.924 178.500 176.600 -0.039 0.000 1.050 328 K CA 1.174 57.395 56.287 -0.110 0.000 0.935 328 K CB -0.336 32.125 32.500 -0.066 0.000 0.715 328 K HN 0.326 nan 8.250 nan 0.000 0.439 329 V N 2.182 122.058 119.914 -0.065 0.000 2.252 329 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 329 V C 2.089 178.160 176.094 -0.038 0.000 1.056 329 V CA 1.918 64.201 62.300 -0.030 0.000 1.022 329 V CB -0.482 31.325 31.823 -0.027 0.000 0.641 329 V HN 0.360 nan 8.190 nan 0.000 0.445 330 E N 0.033 120.083 120.200 -0.249 0.000 2.031 330 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 330 E C 2.427 179.017 176.600 -0.018 0.000 0.994 330 E CA 1.671 57.709 56.400 -0.603 0.000 0.800 330 E CB -0.307 28.870 29.700 -0.872 0.000 0.752 330 E HN 0.501 nan 8.360 nan 0.000 0.447 331 S N 1.020 116.795 115.700 0.125 0.000 2.382 331 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 331 S C 1.917 176.710 174.600 0.321 0.000 1.027 331 S CA 0.705 59.123 58.200 0.364 0.000 0.991 331 S CB -0.188 63.309 63.200 0.495 0.000 0.823 331 S HN 0.124 nan 8.310 nan 0.000 0.469 332 L N 1.829 123.171 121.223 0.199 0.000 2.093 332 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 332 L C 2.320 179.278 176.870 0.146 0.000 1.085 332 L CA 1.734 56.667 54.840 0.155 0.000 0.755 332 L CB -1.036 41.084 42.059 0.103 0.000 0.904 332 L HN 0.236 nan 8.230 nan 0.000 0.435 333 A N -0.681 122.275 122.820 0.227 0.000 1.902 333 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 333 A C 2.266 179.991 177.584 0.235 0.000 1.181 333 A CA 2.222 54.443 52.037 0.306 0.000 0.623 333 A CB -0.554 18.841 19.000 0.657 0.000 0.818 333 A HN 0.532 nan 8.150 nan 0.000 0.443 334 M N -2.064 117.717 119.600 0.301 0.000 2.132 334 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 334 M C 2.091 178.360 176.300 -0.052 0.000 1.065 334 M CA 1.638 57.076 55.300 0.230 0.000 1.122 334 M CB -0.440 32.409 32.600 0.415 0.000 1.365 334 M HN 0.540 nan 8.290 nan 0.000 0.411 335 F N 1.633 121.259 119.950 -0.541 0.000 2.069 335 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 335 F C 1.812 177.287 175.800 -0.542 0.000 1.113 335 F CA 1.739 59.092 58.000 -1.077 0.000 1.214 335 F CB -0.550 37.886 39.000 -0.939 0.000 0.978 335 F HN -0.025 nan 8.300 nan 0.000 0.474 336 L N -0.051 120.833 121.223 -0.565 0.000 2.046 336 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 336 L C 2.843 179.464 176.870 -0.415 0.000 1.077 336 L CA 1.318 55.801 54.840 -0.596 0.000 0.747 336 L CB -1.665 40.168 42.059 -0.375 0.000 0.896 336 L HN 0.358 nan 8.230 nan 0.000 0.432 337 G N -0.662 108.009 108.800 -0.216 0.000 2.422 337 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 337 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 337 G C 1.501 176.339 174.900 -0.104 0.000 1.146 337 G CA 0.631 45.671 45.100 -0.100 0.000 0.769 337 G HN 0.383 nan 8.290 nan 0.000 0.547 338 E N -0.278 119.831 120.200 -0.152 0.000 2.072 338 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 338 E C 2.578 178.992 176.600 -0.310 0.000 0.982 338 E CA 0.195 56.481 56.400 -0.191 0.000 0.803 338 E CB -0.135 29.499 29.700 -0.109 0.000 0.755 338 E HN 0.403 nan 8.360 nan 0.000 0.453 339 L N 0.794 121.739 121.223 -0.462 0.000 2.079 339 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 339 L C 2.672 179.302 176.870 -0.400 0.000 1.081 339 L CA 1.410 55.971 54.840 -0.465 0.000 0.752 339 L CB -0.584 41.107 42.059 -0.613 0.000 0.896 339 L HN 0.241 nan 8.230 nan 0.000 0.433 340 S N 0.031 115.424 115.700 -0.511 0.000 2.419 340 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 340 S C 1.897 176.333 174.600 -0.274 0.000 1.016 340 S CA 0.847 58.622 58.200 -0.710 0.000 0.974 340 S CB -0.583 62.115 63.200 -0.837 0.000 0.786 340 S HN 0.418 nan 8.310 nan 0.000 0.492 341 L N 0.624 121.722 121.223 -0.209 0.000 2.191 341 L HA -0.023 4.316 4.340 -0.000 0.000 0.212 341 L C 2.443 179.286 176.870 -0.045 0.000 1.103 341 L CA 0.758 55.525 54.840 -0.121 0.000 0.769 341 L CB -0.570 41.363 42.059 -0.211 0.000 0.908 341 L HN 0.333 nan 8.230 nan 0.000 0.438 342 I N -0.673 119.858 120.570 -0.065 0.000 2.353 342 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 342 I C 0.308 176.474 176.117 0.081 0.000 1.119 342 I CA 1.190 62.481 61.300 -0.015 0.000 1.417 342 I CB -0.574 37.354 38.000 -0.119 0.000 1.078 342 I HN 0.193 nan 8.210 nan 0.000 0.421 343 D N 1.260 121.748 120.400 0.147 0.000 2.460 343 D HA 0.368 5.008 4.640 -0.000 0.000 0.232 343 D C 1.087 177.502 176.300 0.192 0.000 1.079 343 D CA -0.011 54.115 54.000 0.210 0.000 0.864 343 D CB 1.967 42.947 40.800 0.299 0.000 1.048 343 D HN 0.004 nan 8.370 nan 0.000 0.523 344 A N 2.424 125.296 122.820 0.086 0.000 1.933 344 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 344 A C 1.036 178.595 177.584 -0.042 0.000 1.175 344 A CA 1.080 53.131 52.037 0.022 0.000 0.628 344 A CB 0.029 18.989 19.000 -0.066 0.000 0.814 344 A HN 0.397 nan 8.150 nan 0.000 0.444 345 D N -0.957 119.405 120.400 -0.064 0.000 2.359 345 D HA 0.351 4.991 4.640 -0.000 0.000 0.230 345 D C -1.915 174.300 176.300 -0.143 0.000 1.118 345 D CA -2.156 51.771 54.000 -0.121 0.000 0.844 345 D CB 1.493 42.229 40.800 -0.108 0.000 1.059 345 D HN 0.101 nan 8.370 nan 0.000 0.493 346 P HA 0.033 nan 4.420 nan 0.000 0.264 346 P C 0.657 177.729 177.300 -0.380 0.000 1.259 346 P CA 0.128 62.991 63.100 -0.395 0.000 0.841 346 P CB 0.159 31.594 31.700 -0.441 0.000 1.232 347 Y N -0.350 119.975 120.300 0.042 0.000 2.509 347 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 347 Y C 2.142 178.064 175.900 0.037 0.000 1.133 347 Y CA 0.309 58.484 58.100 0.125 0.000 1.283 347 Y CB -1.078 37.455 38.460 0.122 0.000 1.001 347 Y HN -0.156 nan 8.280 nan 0.000 0.555 348 L N 1.026 122.283 121.223 0.057 0.000 2.187 348 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 348 L C 2.318 179.150 176.870 -0.062 0.000 1.100 348 L CA 1.710 56.560 54.840 0.017 0.000 0.765 348 L CB -0.819 41.225 42.059 -0.025 0.000 0.904 348 L HN 0.329 nan 8.230 nan 0.000 0.437 349 K N -2.296 117.964 120.400 -0.233 0.000 2.432 349 K HA -0.106 4.214 4.320 -0.000 0.000 0.196 349 K C -0.383 176.013 176.600 -0.340 0.000 1.038 349 K CA 0.347 56.423 56.287 -0.352 0.000 0.986 349 K CB -0.110 32.081 32.500 -0.516 0.000 0.782 349 K HN 0.091 nan 8.250 nan 0.000 0.485 350 Y N 1.580 121.883 120.300 0.005 0.000 2.360 350 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 350 Y C 0.324 176.222 175.900 -0.004 0.000 1.039 350 Y CA -1.387 56.709 58.100 -0.007 0.000 1.109 350 Y CB 1.181 39.657 38.460 0.027 0.000 1.201 350 Y HN -0.163 nan 8.280 nan 0.000 0.458 351 L N 5.331 126.627 121.223 0.121 0.000 2.461 351 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 351 L C -1.329 175.546 176.870 0.008 0.000 1.197 351 L CA -1.414 53.451 54.840 0.041 0.000 0.836 351 L CB 0.653 42.709 42.059 -0.006 0.000 1.105 351 L HN 0.472 nan 8.230 nan 0.000 0.477 352 P HA -0.215 nan 4.420 nan 0.000 0.216 352 P C 1.590 178.786 177.300 -0.173 0.000 1.154 352 P CA 1.624 64.730 63.100 0.010 0.000 0.865 352 P CB 0.111 31.901 31.700 0.150 0.000 0.789 353 S N -1.594 113.766 115.700 -0.567 0.000 2.399 353 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 353 S C 1.959 176.500 174.600 -0.098 0.000 1.022 353 S CA 1.383 59.113 58.200 -0.784 0.000 0.983 353 S CB -1.602 60.998 63.200 -1.000 0.000 0.803 353 S HN -0.027 nan 8.310 nan 0.000 0.480 354 V N 1.924 121.724 119.914 -0.189 0.000 2.346 354 V HA 0.008 4.128 4.120 -0.000 0.000 0.244 354 V C 2.444 178.401 176.094 -0.229 0.000 1.037 354 V CA 1.448 63.539 62.300 -0.348 0.000 1.029 354 V CB -0.644 30.958 31.823 -0.370 0.000 0.663 354 V HN 0.469 nan 8.190 nan 0.000 0.454 355 I N 0.754 121.251 120.570 -0.123 0.000 2.208 355 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 355 I C 2.686 178.792 176.117 -0.018 0.000 1.097 355 I CA 1.623 62.871 61.300 -0.088 0.000 1.363 355 I CB -0.619 37.365 38.000 -0.026 0.000 1.051 355 I HN 0.297 nan 8.210 nan 0.000 0.413 356 A N 1.013 123.863 122.820 0.049 0.000 1.902 356 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 356 A C 2.452 180.289 177.584 0.422 0.000 1.181 356 A CA 1.924 54.063 52.037 0.170 0.000 0.623 356 A CB -1.449 17.582 19.000 0.051 0.000 0.818 356 A HN 0.469 nan 8.150 nan 0.000 0.443 357 G N -0.435 108.589 108.800 0.373 0.000 2.459 357 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 357 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 357 G C 1.780 176.624 174.900 -0.093 0.000 1.183 357 G CA 1.649 46.771 45.100 0.036 0.000 0.776 357 G HN 0.828 nan 8.290 nan 0.000 0.552 358 A N 1.091 123.829 122.820 -0.135 0.000 1.902 358 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 358 A C 2.833 180.457 177.584 0.068 0.000 1.181 358 A CA 2.296 54.277 52.037 -0.094 0.000 0.623 358 A CB -0.828 18.068 19.000 -0.173 0.000 0.818 358 A HN 0.836 nan 8.150 nan 0.000 0.443 359 A N -1.198 121.680 122.820 0.097 0.000 1.902 359 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 359 A C 2.045 179.801 177.584 0.287 0.000 1.181 359 A CA 1.697 53.811 52.037 0.128 0.000 0.623 359 A CB -0.704 18.355 19.000 0.097 0.000 0.818 359 A HN 0.634 nan 8.150 nan 0.000 0.443 360 F N 0.210 120.337 119.950 0.295 0.000 2.113 360 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 360 F C 2.225 178.254 175.800 0.381 0.000 1.103 360 F CA 2.120 60.376 58.000 0.426 0.000 1.248 360 F CB -0.830 38.549 39.000 0.632 0.000 0.999 360 F HN 0.518 nan 8.300 nan 0.000 0.475 361 H N -0.312 118.888 119.070 0.218 0.000 2.319 361 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 361 H C 2.123 177.477 175.328 0.042 0.000 1.092 361 H CA 2.368 58.465 56.048 0.082 0.000 1.302 361 H CB -0.659 29.155 29.762 0.087 0.000 1.373 361 H HN 0.284 nan 8.280 nan 0.000 0.497 362 L N 0.480 121.698 121.223 -0.008 0.000 2.042 362 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 362 L C 2.470 179.353 176.870 0.022 0.000 1.076 362 L CA 2.029 56.871 54.840 0.004 0.000 0.749 362 L CB -1.382 40.740 42.059 0.105 0.000 0.893 362 L HN 0.472 nan 8.230 nan 0.000 0.432 363 A N -1.042 121.783 122.820 0.009 0.000 1.873 363 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 363 A C 2.222 179.770 177.584 -0.061 0.000 1.186 363 A CA 1.720 53.766 52.037 0.015 0.000 0.616 363 A CB -0.963 18.088 19.000 0.085 0.000 0.823 363 A HN 0.422 nan 8.150 nan 0.000 0.442 364 L N -1.623 119.481 121.223 -0.198 0.000 2.012 364 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 364 L C 2.321 179.103 176.870 -0.146 0.000 1.073 364 L CA 2.326 57.020 54.840 -0.243 0.000 0.748 364 L CB -0.953 40.833 42.059 -0.454 0.000 0.891 364 L HN 0.538 nan 8.230 nan 0.000 0.431 365 Y N -0.055 120.054 120.300 -0.318 0.000 2.145 365 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 365 Y C 2.480 178.310 175.900 -0.116 0.000 1.145 365 Y CA 2.336 60.282 58.100 -0.257 0.000 1.148 365 Y CB -0.763 37.448 38.460 -0.416 0.000 0.981 365 Y HN 0.218 nan 8.280 nan 0.000 0.507 366 T N -0.435 114.070 114.554 -0.081 0.000 2.652 366 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 366 T C 2.015 176.652 174.700 -0.105 0.000 1.039 366 T CA 2.030 64.096 62.100 -0.056 0.000 1.153 366 T CB -0.781 68.186 68.868 0.166 0.000 0.863 366 T HN 0.205 nan 8.240 nan 0.000 0.428 367 V N 1.450 121.320 119.914 -0.073 0.000 2.379 367 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 367 V C 2.771 178.807 176.094 -0.097 0.000 1.035 367 V CA 1.968 64.229 62.300 -0.064 0.000 1.035 367 V CB -0.677 31.121 31.823 -0.041 0.000 0.673 367 V HN 0.730 nan 8.190 nan 0.000 0.457 368 T N -3.860 110.623 114.554 -0.118 0.000 2.985 368 T HA 0.359 4.709 4.350 -0.000 0.000 0.254 368 T C 1.542 176.165 174.700 -0.128 0.000 1.021 368 T CA 1.031 63.070 62.100 -0.101 0.000 0.957 368 T CB 0.971 69.798 68.868 -0.067 0.000 1.047 368 T HN 0.924 nan 8.240 nan 0.000 0.511 369 G N 1.259 109.923 108.800 -0.228 0.000 2.179 369 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 369 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 369 G C -0.052 174.845 174.900 -0.005 0.000 0.977 369 G CA 0.365 45.309 45.100 -0.260 0.000 0.641 369 G HN 0.701 nan 8.290 nan 0.000 0.533 370 Q N -0.019 119.788 119.800 0.011 0.000 2.249 370 Q HA 0.686 5.026 4.340 -0.000 0.000 0.226 370 Q C -0.015 176.066 176.000 0.136 0.000 0.983 370 Q CA 0.005 55.852 55.803 0.073 0.000 0.930 370 Q CB 1.213 29.963 28.738 0.021 0.000 1.193 370 Q HN 0.249 nan 8.270 nan 0.000 0.508 371 S N -0.341 115.468 115.700 0.182 0.000 2.600 371 S HA 0.248 4.718 4.470 -0.000 0.000 0.300 371 S C -1.346 173.471 174.600 0.361 0.000 1.087 371 S CA -0.784 57.628 58.200 0.354 0.000 0.965 371 S CB 0.809 64.214 63.200 0.342 0.000 1.089 371 S HN 0.617 nan 8.310 nan 0.000 0.496 372 W N 5.510 127.013 121.300 0.339 0.000 2.550 372 W HA -0.052 4.608 4.660 -0.000 0.000 0.349 372 W C -2.537 174.056 176.519 0.123 0.000 1.013 372 W CA -0.361 57.091 57.345 0.179 0.000 1.081 372 W CB 0.042 29.536 29.460 0.058 0.000 1.103 372 W HN 0.343 nan 8.180 nan 0.000 0.575 373 P HA -0.041 nan 4.420 nan 0.000 0.274 373 P C 0.348 177.505 177.300 -0.239 0.000 1.231 373 P CA 0.233 63.253 63.100 -0.133 0.000 0.790 373 P CB 1.008 32.675 31.700 -0.056 0.000 0.951 374 E N 2.263 122.412 120.200 -0.085 0.000 2.171 374 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 374 E C 1.669 178.219 176.600 -0.083 0.000 0.997 374 E CA 2.330 58.697 56.400 -0.056 0.000 0.810 374 E CB -0.783 28.913 29.700 -0.007 0.000 0.738 374 E HN 0.427 nan 8.360 nan 0.000 0.467 375 S N -0.263 115.397 115.700 -0.066 0.000 2.423 375 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 375 S C 2.015 176.546 174.600 -0.115 0.000 1.014 375 S CA 1.047 59.249 58.200 0.003 0.000 0.965 375 S CB -0.425 62.858 63.200 0.138 0.000 0.785 375 S HN 0.369 nan 8.310 nan 0.000 0.495 376 L N 0.383 121.358 121.223 -0.415 0.000 2.341 376 L HA 0.212 4.552 4.340 -0.000 0.000 0.214 376 L C 2.313 178.931 176.870 -0.419 0.000 1.115 376 L CA 0.505 54.889 54.840 -0.760 0.000 0.820 376 L CB -0.385 40.764 42.059 -1.516 0.000 0.944 376 L HN 0.319 nan 8.230 nan 0.000 0.452 377 I N -0.448 119.981 120.570 -0.236 0.000 2.252 377 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 377 I C 2.635 178.747 176.117 -0.008 0.000 1.102 377 I CA 1.199 62.527 61.300 0.047 0.000 1.385 377 I CB -0.264 37.789 38.000 0.088 0.000 1.064 377 I HN 0.207 nan 8.210 nan 0.000 0.414 378 R N 0.689 121.160 120.500 -0.048 0.000 2.092 378 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 378 R C 2.355 178.626 176.300 -0.049 0.000 1.119 378 R CA 1.187 57.270 56.100 -0.028 0.000 0.970 378 R CB -0.236 30.058 30.300 -0.009 0.000 0.864 378 R HN 0.303 nan 8.270 nan 0.000 0.440 379 K N 0.348 120.682 120.400 -0.110 0.000 2.031 379 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 379 K C 1.885 178.394 176.600 -0.151 0.000 1.049 379 K CA 1.888 58.076 56.287 -0.164 0.000 0.939 379 K CB 0.088 32.401 32.500 -0.311 0.000 0.717 379 K HN 0.252 nan 8.250 nan 0.000 0.438 380 T N -4.282 110.177 114.554 -0.159 0.000 3.015 380 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 380 T C 1.376 175.866 174.700 -0.350 0.000 1.057 380 T CA 0.691 62.670 62.100 -0.201 0.000 1.066 380 T CB 0.496 69.223 68.868 -0.234 0.000 0.959 380 T HN 0.391 nan 8.240 nan 0.000 0.488 381 G N 0.870 109.585 108.800 -0.141 0.000 2.184 381 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 381 G C -0.214 174.718 174.900 0.055 0.000 0.975 381 G CA 0.358 45.423 45.100 -0.059 0.000 0.642 381 G HN 0.621 nan 8.290 nan 0.000 0.536 382 Y N 1.768 122.156 120.300 0.147 0.000 2.304 382 Y HA 0.590 5.139 4.550 -0.000 0.000 0.328 382 Y C 1.206 177.196 175.900 0.150 0.000 1.123 382 Y CA -0.678 57.466 58.100 0.073 0.000 1.218 382 Y CB 1.087 39.514 38.460 -0.055 0.000 1.207 382 Y HN 0.337 nan 8.280 nan 0.000 0.495 383 T N -1.097 113.552 114.554 0.158 0.000 2.927 383 T HA 0.340 4.690 4.350 -0.000 0.000 0.286 383 T C 0.741 175.340 174.700 -0.169 0.000 1.040 383 T CA -0.838 61.313 62.100 0.085 0.000 1.010 383 T CB 1.080 69.991 68.868 0.070 0.000 1.177 383 T HN 0.312 nan 8.240 nan 0.000 0.546 384 L N 0.420 121.544 121.223 -0.165 0.000 2.127 384 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 384 L C 2.644 179.378 176.870 -0.225 0.000 1.089 384 L CA 1.706 56.368 54.840 -0.297 0.000 0.757 384 L CB -1.569 40.331 42.059 -0.266 0.000 0.899 384 L HN 0.916 nan 8.230 nan 0.000 0.434 385 E N -0.565 119.556 120.200 -0.132 0.000 2.058 385 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 385 E C 2.368 178.899 176.600 -0.115 0.000 0.997 385 E CA 1.640 57.980 56.400 -0.100 0.000 0.801 385 E CB -0.067 29.602 29.700 -0.052 0.000 0.746 385 E HN 0.547 nan 8.360 nan 0.000 0.450 386 S N -0.548 115.083 115.700 -0.116 0.000 2.436 386 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 386 S C 1.925 176.378 174.600 -0.245 0.000 1.014 386 S CA 0.561 58.684 58.200 -0.128 0.000 0.950 386 S CB -0.274 62.895 63.200 -0.051 0.000 0.784 386 S HN 0.288 nan 8.310 nan 0.000 0.504 387 L N 0.948 121.968 121.223 -0.339 0.000 2.395 387 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 387 L C 2.666 179.341 176.870 -0.325 0.000 1.130 387 L CA 0.701 55.284 54.840 -0.430 0.000 0.826 387 L CB -0.405 41.302 42.059 -0.586 0.000 0.941 387 L HN 0.353 nan 8.230 nan 0.000 0.451 388 K N 1.025 121.279 120.400 -0.243 0.000 2.044 388 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 388 K C -0.489 176.029 176.600 -0.137 0.000 1.049 388 K CA 1.784 57.965 56.287 -0.178 0.000 0.927 388 K CB -0.751 31.669 32.500 -0.132 0.000 0.713 388 K HN 0.155 nan 8.250 nan 0.000 0.443 389 P HA -0.176 nan 4.420 nan 0.000 0.215 389 P C 1.589 178.814 177.300 -0.125 0.000 1.157 389 P CA 1.147 64.224 63.100 -0.039 0.000 0.868 389 P CB -0.147 31.589 31.700 0.060 0.000 0.788 390 C N -1.132 117.914 119.300 -0.422 0.000 2.429 390 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 390 C C 2.514 177.321 174.990 -0.306 0.000 1.262 390 C CA 0.561 59.092 59.018 -0.810 0.000 1.733 390 C CB -1.980 25.143 27.740 -1.029 0.000 2.010 390 C HN 0.081 nan 8.230 nan 0.000 0.483 391 L N 0.845 121.937 121.223 -0.218 0.000 2.012 391 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 391 L C 2.445 179.327 176.870 0.021 0.000 1.073 391 L CA 2.128 56.917 54.840 -0.086 0.000 0.748 391 L CB -0.878 41.109 42.059 -0.121 0.000 0.891 391 L HN 0.277 nan 8.230 nan 0.000 0.431 392 M N -1.166 118.437 119.600 0.004 0.000 2.117 392 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 392 M C 1.937 178.293 176.300 0.095 0.000 1.065 392 M CA 1.352 56.694 55.300 0.069 0.000 1.114 392 M CB -1.356 31.263 32.600 0.032 0.000 1.361 392 M HN 0.225 nan 8.290 nan 0.000 0.408 393 D N 0.373 120.812 120.400 0.065 0.000 2.084 393 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 393 D C 2.096 178.525 176.300 0.215 0.000 0.990 393 D CA 1.000 55.056 54.000 0.093 0.000 0.826 393 D CB -0.341 40.482 40.800 0.039 0.000 0.971 393 D HN 0.158 nan 8.370 nan 0.000 0.453 394 L N 0.571 121.935 121.223 0.236 0.000 2.046 394 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 394 L C 2.275 179.286 176.870 0.235 0.000 1.077 394 L CA 1.748 56.718 54.840 0.218 0.000 0.747 394 L CB -0.828 41.278 42.059 0.077 0.000 0.896 394 L HN 0.125 nan 8.230 nan 0.000 0.432 395 H N -1.199 117.951 119.070 0.134 0.000 2.352 395 H HA -0.159 4.396 4.556 -0.000 0.000 0.299 395 H C 2.130 177.547 175.328 0.148 0.000 1.097 395 H CA 1.908 58.055 56.048 0.164 0.000 1.311 395 H CB 0.123 29.949 29.762 0.108 0.000 1.377 395 H HN 0.344 nan 8.280 nan 0.000 0.504 396 Q N -0.390 119.422 119.800 0.021 0.000 2.079 396 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 396 Q C 2.415 178.440 176.000 0.043 0.000 0.974 396 Q CA 1.783 57.559 55.803 -0.046 0.000 0.840 396 Q CB -0.674 28.066 28.738 0.003 0.000 0.898 396 Q HN 0.517 nan 8.270 nan 0.000 0.430 397 T N 1.032 115.667 114.554 0.136 0.000 2.684 397 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 397 T C 1.561 176.357 174.700 0.160 0.000 1.036 397 T CA 1.453 63.650 62.100 0.162 0.000 1.148 397 T CB -0.422 68.566 68.868 0.200 0.000 0.863 397 T HN 0.256 nan 8.240 nan 0.000 0.436 398 Y N 1.680 121.983 120.300 0.006 0.000 2.145 398 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 398 Y C 2.079 178.003 175.900 0.041 0.000 1.145 398 Y CA 0.668 58.783 58.100 0.025 0.000 1.148 398 Y CB -0.926 37.583 38.460 0.082 0.000 0.981 398 Y HN 0.166 nan 8.280 nan 0.000 0.507 399 L N -0.153 121.064 121.223 -0.011 0.000 2.131 399 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 399 L C 2.083 178.939 176.870 -0.023 0.000 1.092 399 L CA 1.716 56.482 54.840 -0.124 0.000 0.759 399 L CB -0.348 41.578 42.059 -0.223 0.000 0.903 399 L HN 0.098 nan 8.230 nan 0.000 0.435 400 K N -0.801 119.621 120.400 0.037 0.000 2.374 400 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 400 K C 2.008 178.682 176.600 0.124 0.000 1.023 400 K CA 0.429 56.755 56.287 0.065 0.000 1.103 400 K CB 0.288 32.827 32.500 0.065 0.000 0.848 400 K HN 0.169 nan 8.250 nan 0.000 0.528 401 A N 2.658 125.571 122.820 0.154 0.000 1.892 401 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 401 A C -0.631 177.062 177.584 0.182 0.000 1.188 401 A CA 1.412 53.558 52.037 0.182 0.000 0.631 401 A CB -1.366 17.775 19.000 0.236 0.000 0.822 401 A HN 0.139 nan 8.150 nan 0.000 0.447 402 P HA -0.082 nan 4.420 nan 0.000 0.225 402 P C 0.892 178.258 177.300 0.110 0.000 1.148 402 P CA 1.180 64.355 63.100 0.125 0.000 0.779 402 P CB 0.044 31.799 31.700 0.092 0.000 0.780 403 Q N -2.890 116.976 119.800 0.109 0.000 2.282 403 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 403 Q C 0.580 176.638 176.000 0.097 0.000 0.878 403 Q CA -0.014 55.839 55.803 0.083 0.000 0.944 403 Q CB -0.427 28.340 28.738 0.048 0.000 1.100 403 Q HN 0.357 nan 8.270 nan 0.000 0.509 404 H N -0.360 118.740 119.070 0.051 0.000 2.815 404 H HA 0.123 4.679 4.556 -0.000 0.000 0.350 404 H C 0.843 176.200 175.328 0.048 0.000 1.080 404 H CA 0.679 56.756 56.048 0.048 0.000 1.433 404 H CB 1.320 31.114 29.762 0.054 0.000 1.432 404 H HN 0.249 nan 8.280 nan 0.000 0.592 405 A N 4.650 127.496 122.820 0.045 0.000 2.024 405 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 405 A C 0.928 178.641 177.584 0.216 0.000 1.164 405 A CA 1.026 53.124 52.037 0.101 0.000 0.643 405 A CB -0.010 18.997 19.000 0.013 0.000 0.806 405 A HN 0.674 nan 8.150 nan 0.000 0.451 406 Q N -0.402 119.658 119.800 0.433 0.000 2.278 406 Q HA 0.460 4.800 4.340 -0.000 0.000 0.257 406 Q C 0.168 176.252 176.000 0.140 0.000 0.928 406 Q CA -0.023 55.923 55.803 0.239 0.000 0.932 406 Q CB 1.442 30.285 28.738 0.176 0.000 1.221 406 Q HN 0.323 nan 8.270 nan 0.000 0.434 407 Q N 0.461 120.329 119.800 0.114 0.000 2.140 407 Q HA 0.207 4.547 4.340 -0.000 0.000 0.227 407 Q C 0.692 176.755 176.000 0.106 0.000 0.798 407 Q CA 0.096 55.964 55.803 0.110 0.000 0.987 407 Q CB 0.945 29.749 28.738 0.110 0.000 1.161 407 Q HN 0.546 nan 8.270 nan 0.000 0.480 408 S N 1.060 116.815 115.700 0.092 0.000 2.368 408 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 408 S C 1.943 176.611 174.600 0.114 0.000 1.030 408 S CA 0.938 59.192 58.200 0.089 0.000 0.999 408 S CB -0.051 63.194 63.200 0.075 0.000 0.844 408 S HN 0.332 nan 8.310 nan 0.000 0.459 409 I N 1.120 121.767 120.570 0.127 0.000 2.179 409 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 409 I C 2.714 179.064 176.117 0.389 0.000 1.088 409 I CA 1.187 62.625 61.300 0.231 0.000 1.357 409 I CB -0.329 37.736 38.000 0.109 0.000 1.051 409 I HN 0.172 nan 8.210 nan 0.000 0.409 410 R N 0.644 121.349 120.500 0.343 0.000 2.096 410 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 410 R C 2.288 178.686 176.300 0.164 0.000 1.139 410 R CA 1.515 57.801 56.100 0.310 0.000 0.952 410 R CB -0.329 30.120 30.300 0.250 0.000 0.854 410 R HN 0.413 nan 8.270 nan 0.000 0.436 411 E N 0.716 120.997 120.200 0.135 0.000 2.058 411 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 411 E C 1.877 178.525 176.600 0.080 0.000 0.997 411 E CA 1.047 57.501 56.400 0.089 0.000 0.801 411 E CB -0.215 29.530 29.700 0.074 0.000 0.746 411 E HN 0.327 nan 8.360 nan 0.000 0.450 412 K N 0.386 120.841 120.400 0.092 0.000 2.032 412 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 412 K C 1.662 178.234 176.600 -0.047 0.000 1.048 412 K CA 1.357 57.654 56.287 0.017 0.000 0.927 412 K CB -0.213 32.271 32.500 -0.027 0.000 0.712 412 K HN 0.096 nan 8.250 nan 0.000 0.441 413 Y N 0.923 121.184 120.300 -0.066 0.000 2.502 413 Y HA 0.075 4.625 4.550 -0.000 0.000 0.295 413 Y C 1.461 177.311 175.900 -0.083 0.000 1.193 413 Y CA 0.447 58.475 58.100 -0.120 0.000 1.295 413 Y CB 0.328 38.590 38.460 -0.331 0.000 1.059 413 Y HN 0.052 nan 8.280 nan 0.000 0.514 414 K N -0.090 120.343 120.400 0.056 0.000 2.296 414 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 414 K C 0.723 177.346 176.600 0.037 0.000 1.048 414 K CA 0.113 56.418 56.287 0.031 0.000 0.966 414 K CB 0.012 32.527 32.500 0.025 0.000 0.754 414 K HN 0.175 nan 8.250 nan 0.000 0.466 415 N N 1.124 119.861 118.700 0.061 0.000 2.454 415 N HA -0.066 4.674 4.740 -0.000 0.000 0.254 415 N C 0.898 176.374 175.510 -0.056 0.000 1.228 415 N CA 0.206 53.262 53.050 0.010 0.000 0.900 415 N CB 1.155 39.656 38.487 0.024 0.000 1.089 415 N HN 0.079 nan 8.380 nan 0.000 0.449 416 S N 3.075 118.710 115.700 -0.108 0.000 2.419 416 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 416 S C 1.662 176.054 174.600 -0.348 0.000 1.019 416 S CA 1.030 59.134 58.200 -0.161 0.000 0.982 416 S CB -0.091 63.037 63.200 -0.119 0.000 0.789 416 S HN 0.726 nan 8.310 nan 0.000 0.490 417 K N 0.451 120.593 120.400 -0.431 0.000 2.147 417 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 417 K C 0.350 176.407 176.600 -0.905 0.000 1.049 417 K CA 1.266 57.135 56.287 -0.695 0.000 0.936 417 K CB -0.157 31.832 32.500 -0.852 0.000 0.722 417 K HN 0.621 nan 8.250 nan 0.000 0.446 418 Y N -0.490 119.619 120.300 -0.318 0.000 2.681 418 Y HA 0.204 4.754 4.550 -0.000 0.000 0.267 418 Y C -0.599 175.293 175.900 -0.013 0.000 1.166 418 Y CA -0.427 57.577 58.100 -0.159 0.000 1.209 418 Y CB -0.157 38.197 38.460 -0.176 0.000 1.161 418 Y HN 0.189 nan 8.280 nan 0.000 0.534 419 H N -1.477 117.632 119.070 0.064 0.000 2.861 419 H HA -0.169 4.387 4.556 -0.000 0.000 0.289 419 H C 1.720 177.077 175.328 0.048 0.000 1.176 419 H CA 0.682 56.755 56.048 0.042 0.000 1.146 419 H CB -1.540 28.247 29.762 0.041 0.000 1.330 419 H HN 0.589 nan 8.280 nan 0.000 0.379 420 G N -0.265 108.598 108.800 0.106 0.000 2.258 420 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.274 420 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.274 420 G C 1.288 176.212 174.900 0.041 0.000 1.021 420 G CA 1.147 46.285 45.100 0.064 0.000 0.798 420 G HN 1.187 nan 8.290 nan 0.000 0.507 421 V N -1.536 118.419 119.914 0.068 0.000 2.688 421 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 421 V C 2.687 178.656 176.094 -0.209 0.000 1.084 421 V CA 2.611 64.907 62.300 -0.007 0.000 1.103 421 V CB -0.731 31.131 31.823 0.064 0.000 0.688 421 V HN 1.224 nan 8.190 nan 0.000 0.480 422 S N 0.563 116.020 115.700 -0.404 0.000 2.515 422 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 422 S C 1.707 176.221 174.600 -0.143 0.000 0.987 422 S CA 1.320 59.167 58.200 -0.588 0.000 0.936 422 S CB -0.719 62.073 63.200 -0.680 0.000 0.766 422 S HN 0.654 nan 8.310 nan 0.000 0.528 423 L N 0.425 121.611 121.223 -0.062 0.000 2.418 423 L HA 0.275 4.615 4.340 -0.000 0.000 0.218 423 L C 0.736 177.624 176.870 0.031 0.000 1.125 423 L CA 0.047 54.889 54.840 0.002 0.000 0.835 423 L CB -0.597 41.467 42.059 0.007 0.000 0.953 423 L HN 0.259 nan 8.230 nan 0.000 0.454 424 L N 0.690 121.942 121.223 0.049 0.000 2.483 424 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 424 L C 0.158 177.085 176.870 0.096 0.000 1.213 424 L CA 0.208 55.097 54.840 0.081 0.000 0.843 424 L CB 0.050 42.178 42.059 0.115 0.000 1.107 424 L HN 0.181 nan 8.230 nan 0.000 0.487 425 N N 3.175 121.901 118.700 0.043 0.000 2.444 425 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 425 N C -2.332 173.131 175.510 -0.078 0.000 1.069 425 N CA -1.229 51.809 53.050 -0.020 0.000 0.965 425 N CB 0.688 39.163 38.487 -0.021 0.000 1.092 425 N HN 0.419 nan 8.380 nan 0.000 0.476 426 P HA 0.150 nan 4.420 nan 0.000 0.272 426 P C -2.627 174.594 177.300 -0.131 0.000 1.223 426 P CA -1.060 61.716 63.100 -0.540 0.000 0.784 426 P CB -0.027 30.968 31.700 -1.176 0.000 0.923 427 P HA 0.099 nan 4.420 nan 0.000 0.275 427 P C 0.708 178.136 177.300 0.213 0.000 1.228 427 P CA -0.084 63.088 63.100 0.120 0.000 0.786 427 P CB 0.844 32.668 31.700 0.207 0.000 0.927 428 E N 0.932 121.219 120.200 0.145 0.000 2.106 428 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 428 E C 0.517 177.270 176.600 0.255 0.000 0.984 428 E CA 0.763 57.252 56.400 0.149 0.000 0.806 428 E CB -0.406 29.340 29.700 0.076 0.000 0.750 428 E HN 0.599 nan 8.360 nan 0.000 0.458 429 T N -2.671 112.001 114.554 0.196 0.000 2.896 429 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 429 T C 0.388 175.085 174.700 -0.004 0.000 1.108 429 T CA -0.930 61.250 62.100 0.134 0.000 1.004 429 T CB 1.588 70.510 68.868 0.090 0.000 1.159 429 T HN 0.061 nan 8.240 nan 0.000 0.499 430 L N 0.155 121.279 121.223 -0.164 0.000 2.609 430 L HA 0.321 4.661 4.340 -0.000 0.000 0.230 430 L C 0.117 176.807 176.870 -0.300 0.000 1.087 430 L CA -0.397 54.233 54.840 -0.350 0.000 0.874 430 L CB -0.535 41.281 42.059 -0.405 0.000 1.114 430 L HN 0.861 nan 8.230 nan 0.000 0.488 431 N N 1.331 119.956 118.700 -0.126 0.000 2.642 431 N HA -0.181 4.559 4.740 -0.000 0.000 0.269 431 N C -0.605 174.841 175.510 -0.106 0.000 1.073 431 N CA 0.236 53.240 53.050 -0.077 0.000 0.748 431 N CB -1.163 37.309 38.487 -0.024 0.000 0.894 431 N HN 0.258 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.162 121.223 -0.102 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 432 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502