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 1ol2_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.140 176.094 0.076 0.000 1.182 175 V CA 0.000 62.339 62.300 0.065 0.000 1.235 175 V CB 0.000 31.839 31.823 0.026 0.000 1.184 176 P HA 0.009 nan 4.420 nan 0.000 0.280 176 P C 0.471 177.774 177.300 0.004 0.000 1.359 176 P CA 0.861 63.999 63.100 0.063 0.000 0.744 176 P CB -0.074 31.608 31.700 -0.031 0.000 1.236 177 D N -2.192 118.140 120.400 -0.113 0.000 2.277 177 D HA -0.094 4.545 4.640 -0.001 0.000 0.208 177 D C 1.021 177.074 176.300 -0.411 0.000 0.962 177 D CA 1.081 54.893 54.000 -0.313 0.000 0.865 177 D CB -0.211 40.268 40.800 -0.534 0.000 0.939 177 D HN 0.362 nan 8.370 nan 0.000 0.510 178 Y N -1.978 118.364 120.300 0.070 0.000 2.462 178 Y HA 0.117 4.666 4.550 -0.001 0.000 0.253 178 Y C 1.858 177.817 175.900 0.098 0.000 1.095 178 Y CA -0.180 57.957 58.100 0.061 0.000 1.283 178 Y CB -0.012 38.465 38.460 0.029 0.000 1.138 178 Y HN 0.006 nan 8.280 nan 0.000 0.522 179 H N 1.244 120.400 119.070 0.143 0.000 2.272 179 H HA -0.273 4.282 4.556 -0.001 0.000 0.289 179 H C 2.138 177.564 175.328 0.163 0.000 1.100 179 H CA 2.642 58.773 56.048 0.139 0.000 1.209 179 H CB 0.074 29.901 29.762 0.109 0.000 1.348 179 H HN 0.361 nan 8.280 nan 0.000 0.481 180 E N -0.710 119.611 120.200 0.202 0.000 2.072 180 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 180 E C 1.840 178.525 176.600 0.141 0.000 0.985 180 E CA 1.038 57.529 56.400 0.153 0.000 0.801 180 E CB 0.066 29.855 29.700 0.148 0.000 0.750 180 E HN 0.604 nan 8.360 nan 0.000 0.452 181 D N 0.416 120.904 120.400 0.146 0.000 2.123 181 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 181 D C 2.019 178.405 176.300 0.144 0.000 0.992 181 D CA 0.968 55.058 54.000 0.149 0.000 0.833 181 D CB -0.123 40.786 40.800 0.183 0.000 0.954 181 D HN 0.272 nan 8.370 nan 0.000 0.455 182 I N 0.507 121.148 120.570 0.119 0.000 2.202 182 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 182 I C 2.550 178.691 176.117 0.039 0.000 1.091 182 I CA 0.882 62.230 61.300 0.079 0.000 1.368 182 I CB -0.323 37.696 38.000 0.032 0.000 1.058 182 I HN 0.124 nan 8.210 nan 0.000 0.410 183 H N 0.852 119.876 119.070 -0.077 0.000 2.319 183 H HA -0.200 4.355 4.556 -0.001 0.000 0.297 183 H C 2.101 177.478 175.328 0.082 0.000 1.097 183 H CA 2.317 58.347 56.048 -0.030 0.000 1.285 183 H CB 0.036 29.759 29.762 -0.064 0.000 1.368 183 H HN 0.245 nan 8.280 nan 0.000 0.495 184 T N 0.165 114.768 114.554 0.082 0.000 2.821 184 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 184 T C 1.704 176.437 174.700 0.055 0.000 1.046 184 T CA 1.230 63.372 62.100 0.071 0.000 1.139 184 T CB -0.539 68.408 68.868 0.132 0.000 0.871 184 T HN 0.412 nan 8.240 nan 0.000 0.454 185 Y N 1.378 121.658 120.300 -0.032 0.000 2.242 185 Y HA 0.081 4.630 4.550 -0.001 0.000 0.291 185 Y C 1.927 177.799 175.900 -0.046 0.000 1.137 185 Y CA 0.830 58.914 58.100 -0.028 0.000 1.181 185 Y CB -0.389 38.057 38.460 -0.022 0.000 0.989 185 Y HN 0.114 nan 8.280 nan 0.000 0.527 186 L N -0.462 120.692 121.223 -0.115 0.000 2.093 186 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 186 L C 2.575 179.420 176.870 -0.042 0.000 1.085 186 L CA 0.939 55.652 54.840 -0.212 0.000 0.755 186 L CB -0.381 41.421 42.059 -0.427 0.000 0.904 186 L HN 0.099 nan 8.230 nan 0.000 0.435 187 R N 0.116 120.604 120.500 -0.020 0.000 2.120 187 R HA -0.212 4.127 4.340 -0.001 0.000 0.234 187 R C 1.995 178.276 176.300 -0.032 0.000 1.123 187 R CA 1.461 57.572 56.100 0.018 0.000 0.975 187 R CB -0.410 29.837 30.300 -0.088 0.000 0.866 187 R HN 0.540 nan 8.270 nan 0.000 0.446 188 E N -0.212 119.923 120.200 -0.108 0.000 2.107 188 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 188 E C 1.544 178.045 176.600 -0.166 0.000 0.982 188 E CA 0.789 57.116 56.400 -0.122 0.000 0.809 188 E CB 0.141 29.766 29.700 -0.125 0.000 0.756 188 E HN 0.018 nan 8.360 nan 0.000 0.459 189 M N 1.191 120.624 119.600 -0.279 0.000 2.388 189 M HA -0.036 4.443 4.480 -0.001 0.000 0.265 189 M C 2.011 178.251 176.300 -0.100 0.000 1.088 189 M CA 1.237 56.378 55.300 -0.265 0.000 1.134 189 M CB -0.449 31.884 32.600 -0.445 0.000 1.384 189 M HN 0.314 nan 8.290 nan 0.000 0.447 190 E N -0.261 119.922 120.200 -0.029 0.000 2.208 190 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 190 E C 1.615 178.231 176.600 0.027 0.000 0.988 190 E CA 1.029 57.458 56.400 0.048 0.000 0.828 190 E CB -0.345 29.451 29.700 0.161 0.000 0.763 190 E HN 0.232 nan 8.360 nan 0.000 0.478 191 V N 1.131 121.048 119.914 0.005 0.000 2.626 191 V HA -0.181 3.939 4.120 -0.001 0.000 0.252 191 V C 1.953 178.045 176.094 -0.003 0.000 1.067 191 V CA 1.997 64.299 62.300 0.004 0.000 1.081 191 V CB -0.363 31.461 31.823 0.002 0.000 0.686 191 V HN 0.194 nan 8.190 nan 0.000 0.468 192 K N -0.595 119.794 120.400 -0.018 0.000 2.243 192 K HA 0.022 4.341 4.320 -0.001 0.000 0.201 192 K C 1.383 177.979 176.600 -0.007 0.000 1.051 192 K CA 0.877 57.154 56.287 -0.016 0.000 0.970 192 K CB -0.138 32.345 32.500 -0.029 0.000 0.755 192 K HN 0.415 nan 8.250 nan 0.000 0.465 193 C N 1.996 121.295 119.300 -0.001 0.000 2.353 193 C HA 0.243 4.702 4.460 -0.001 0.000 0.338 193 C C 0.220 175.227 174.990 0.028 0.000 1.343 193 C CA -0.947 58.079 59.018 0.014 0.000 1.760 193 C CB -1.551 26.203 27.740 0.022 0.000 2.111 193 C HN 0.197 nan 8.230 nan 0.000 0.576 194 K N 2.269 122.683 120.400 0.023 0.000 2.234 194 K HA 0.333 4.652 4.320 -0.001 0.000 0.277 194 K C -2.317 174.302 176.600 0.031 0.000 1.038 194 K CA -1.090 55.217 56.287 0.032 0.000 0.888 194 K CB 0.919 33.435 32.500 0.026 0.000 1.091 194 K HN 0.118 nan 8.250 nan 0.000 0.467 195 P HA 0.039 nan 4.420 nan 0.000 0.271 195 P C -0.952 176.392 177.300 0.072 0.000 1.244 195 P CA -0.371 62.759 63.100 0.050 0.000 0.793 195 P CB 0.434 32.197 31.700 0.104 0.000 0.984 196 K N 0.328 120.782 120.400 0.089 0.000 2.295 196 K HA 0.091 4.411 4.320 -0.001 0.000 0.270 196 K C 1.189 177.886 176.600 0.162 0.000 1.011 196 K CA -0.224 56.127 56.287 0.105 0.000 0.953 196 K CB -0.226 32.335 32.500 0.101 0.000 0.956 196 K HN 0.239 nan 8.250 nan 0.000 0.477 197 V N -0.731 119.224 119.914 0.067 0.000 2.500 197 V HA 0.115 4.234 4.120 -0.001 0.000 0.243 197 V C 1.291 177.365 176.094 -0.035 0.000 1.039 197 V CA 1.385 63.692 62.300 0.012 0.000 1.053 197 V CB -0.722 31.072 31.823 -0.049 0.000 0.695 197 V HN 0.661 nan 8.190 nan 0.000 0.463 198 G N -0.399 108.393 108.800 -0.013 0.000 3.591 198 G HA2 0.119 4.079 3.960 -0.001 0.000 0.282 198 G HA3 0.119 4.079 3.960 -0.001 0.000 0.282 198 G C 0.843 175.733 174.900 -0.017 0.000 1.238 198 G CA 0.396 45.466 45.100 -0.051 0.000 0.993 198 G HN 0.763 nan 8.290 nan 0.000 0.542 199 Y N -1.154 119.135 120.300 -0.018 0.000 2.337 199 Y HA 0.152 4.701 4.550 -0.001 0.000 0.293 199 Y C 2.171 178.067 175.900 -0.006 0.000 1.123 199 Y CA 0.552 58.645 58.100 -0.013 0.000 1.201 199 Y CB -0.237 38.219 38.460 -0.008 0.000 1.011 199 Y HN 0.183 nan 8.280 nan 0.000 0.545 200 M N 1.706 120.975 119.600 -0.552 0.000 2.175 200 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 200 M C 2.219 178.448 176.300 -0.119 0.000 1.063 200 M CA 1.512 56.580 55.300 -0.387 0.000 1.119 200 M CB -0.807 31.476 32.600 -0.529 0.000 1.377 200 M HN 0.435 nan 8.290 nan 0.000 0.415 201 K N -0.605 119.728 120.400 -0.111 0.000 2.209 201 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 201 K C 1.601 178.192 176.600 -0.015 0.000 1.048 201 K CA 1.269 57.522 56.287 -0.056 0.000 0.940 201 K CB 0.041 32.506 32.500 -0.059 0.000 0.729 201 K HN 0.203 nan 8.250 nan 0.000 0.451 202 K N 0.292 120.699 120.400 0.012 0.000 2.426 202 K HA 0.071 4.391 4.320 -0.001 0.000 0.193 202 K C 0.060 176.688 176.600 0.048 0.000 1.028 202 K CA 0.094 56.400 56.287 0.031 0.000 1.047 202 K CB 0.516 33.043 32.500 0.045 0.000 0.821 202 K HN 0.073 nan 8.250 nan 0.000 0.513 203 Q N 1.064 120.904 119.800 0.066 0.000 2.323 203 Q HA 0.069 4.409 4.340 -0.001 0.000 0.257 203 Q C -1.872 174.153 176.000 0.042 0.000 1.022 203 Q CA -1.448 54.400 55.803 0.074 0.000 0.919 203 Q CB 1.240 30.054 28.738 0.127 0.000 1.220 203 Q HN 0.114 nan 8.270 nan 0.000 0.427 204 P HA -0.092 nan 4.420 nan 0.000 0.220 204 P C 0.390 177.704 177.300 0.023 0.000 1.152 204 P CA 1.022 64.135 63.100 0.022 0.000 0.812 204 P CB 0.622 32.332 31.700 0.017 0.000 0.792 205 D N -0.832 119.588 120.400 0.033 0.000 2.422 205 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 205 D C 0.828 177.150 176.300 0.038 0.000 1.047 205 D CA 0.004 54.023 54.000 0.032 0.000 0.885 205 D CB 0.090 40.910 40.800 0.034 0.000 1.035 205 D HN 0.105 nan 8.370 nan 0.000 0.502 206 I N -2.173 118.429 120.570 0.053 0.000 2.924 206 I HA 0.642 4.811 4.170 -0.001 0.000 0.316 206 I C -0.087 176.057 176.117 0.046 0.000 1.014 206 I CA -0.522 60.814 61.300 0.060 0.000 1.106 206 I CB 1.874 39.928 38.000 0.090 0.000 1.311 206 I HN -0.341 nan 8.210 nan 0.000 0.502 207 T N 1.218 115.795 114.554 0.039 0.000 2.932 207 T HA 0.320 4.669 4.350 -0.001 0.000 0.318 207 T C 0.430 175.136 174.700 0.009 0.000 1.265 207 T CA -0.429 61.677 62.100 0.010 0.000 1.036 207 T CB 1.428 70.301 68.868 0.007 0.000 1.209 207 T HN 0.782 nan 8.240 nan 0.000 0.484 208 N N 0.584 119.270 118.700 -0.024 0.000 2.192 208 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 208 N C 1.995 177.517 175.510 0.021 0.000 1.013 208 N CA 1.367 54.407 53.050 -0.016 0.000 0.863 208 N CB 0.099 38.560 38.487 -0.044 0.000 0.990 208 N HN 0.396 nan 8.380 nan 0.000 0.430 209 S N 0.390 116.100 115.700 0.015 0.000 2.383 209 S HA -0.048 4.421 4.470 -0.001 0.000 0.227 209 S C 1.815 176.443 174.600 0.048 0.000 1.026 209 S CA 0.813 59.029 58.200 0.027 0.000 0.981 209 S CB -0.075 63.129 63.200 0.007 0.000 0.818 209 S HN 0.247 nan 8.310 nan 0.000 0.472 210 M N 0.647 120.274 119.600 0.045 0.000 2.229 210 M HA -0.005 4.475 4.480 -0.001 0.000 0.264 210 M C 2.455 178.803 176.300 0.081 0.000 1.063 210 M CA 1.193 56.526 55.300 0.056 0.000 1.114 210 M CB -0.568 32.062 32.600 0.050 0.000 1.387 210 M HN 0.261 nan 8.290 nan 0.000 0.420 211 R N 1.191 121.743 120.500 0.087 0.000 2.115 211 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 211 R C 2.147 178.515 176.300 0.113 0.000 1.111 211 R CA 1.416 57.583 56.100 0.111 0.000 0.976 211 R CB -0.171 30.200 30.300 0.119 0.000 0.870 211 R HN 0.376 nan 8.270 nan 0.000 0.445 212 A N 1.231 124.116 122.820 0.108 0.000 1.902 212 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 212 A C 2.135 179.799 177.584 0.135 0.000 1.181 212 A CA 1.222 53.336 52.037 0.129 0.000 0.623 212 A CB -0.432 18.670 19.000 0.170 0.000 0.818 212 A HN 0.330 nan 8.150 nan 0.000 0.443 213 I N -0.775 119.869 120.570 0.124 0.000 2.264 213 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 213 I C 2.408 178.634 176.117 0.182 0.000 1.111 213 I CA 1.233 62.612 61.300 0.132 0.000 1.382 213 I CB -0.238 37.815 38.000 0.088 0.000 1.060 213 I HN 0.409 nan 8.210 nan 0.000 0.418 214 L N 0.055 121.386 121.223 0.179 0.000 2.072 214 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 214 L C 2.308 179.352 176.870 0.290 0.000 1.079 214 L CA 1.683 56.679 54.840 0.261 0.000 0.752 214 L CB -0.318 41.862 42.059 0.202 0.000 0.906 214 L HN -0.051 nan 8.230 nan 0.000 0.436 215 V N -0.217 119.802 119.914 0.175 0.000 2.379 215 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 215 V C 2.239 178.386 176.094 0.088 0.000 1.044 215 V CA 1.838 64.199 62.300 0.102 0.000 1.036 215 V CB -0.530 31.325 31.823 0.052 0.000 0.664 215 V HN 0.579 nan 8.190 nan 0.000 0.453 216 D N -1.171 119.301 120.400 0.120 0.000 2.117 216 D HA -0.280 4.359 4.640 -0.001 0.000 0.197 216 D C 1.891 178.287 176.300 0.159 0.000 0.987 216 D CA 1.578 55.645 54.000 0.112 0.000 0.829 216 D CB -0.222 40.654 40.800 0.126 0.000 0.961 216 D HN 0.528 nan 8.370 nan 0.000 0.460 217 W N 0.925 122.256 121.300 0.051 0.000 2.338 217 W HA -0.107 4.552 4.660 -0.002 0.000 0.304 217 W C 1.662 178.223 176.519 0.070 0.000 1.212 217 W CA 1.280 58.661 57.345 0.060 0.000 1.264 217 W CB -0.498 29.000 29.460 0.064 0.000 1.142 217 W HN 0.052 nan 8.180 nan 0.000 0.512 218 L N -0.144 120.993 121.223 -0.144 0.000 2.201 218 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 218 L C 2.215 178.956 176.870 -0.215 0.000 1.105 218 L CA 0.804 55.438 54.840 -0.343 0.000 0.775 218 L CB -0.980 41.001 42.059 -0.129 0.000 0.913 218 L HN -0.144 nan 8.230 nan 0.000 0.440 219 V N -0.188 119.666 119.914 -0.100 0.000 2.358 219 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 219 V C 2.414 178.474 176.094 -0.057 0.000 1.047 219 V CA 1.894 64.167 62.300 -0.044 0.000 1.035 219 V CB -0.328 31.500 31.823 0.009 0.000 0.658 219 V HN 0.457 nan 8.190 nan 0.000 0.452 220 E N -0.098 120.053 120.200 -0.082 0.000 2.106 220 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 220 E C 2.159 178.683 176.600 -0.126 0.000 0.984 220 E CA 1.179 57.540 56.400 -0.065 0.000 0.806 220 E CB 0.009 29.710 29.700 0.001 0.000 0.750 220 E HN 0.406 nan 8.360 nan 0.000 0.458 221 V N 0.266 120.003 119.914 -0.295 0.000 2.407 221 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 221 V C 2.300 178.373 176.094 -0.035 0.000 1.055 221 V CA 1.869 64.032 62.300 -0.227 0.000 1.049 221 V CB -0.841 30.671 31.823 -0.518 0.000 0.662 221 V HN 0.506 nan 8.190 nan 0.000 0.455 222 G N -0.570 108.195 108.800 -0.059 0.000 2.450 222 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 222 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 222 G C 1.491 176.405 174.900 0.022 0.000 1.130 222 G CA 0.626 45.733 45.100 0.012 0.000 0.760 222 G HN 0.471 nan 8.290 nan 0.000 0.557 223 E N 0.301 120.498 120.200 -0.005 0.000 2.112 223 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 223 E C 2.373 178.940 176.600 -0.056 0.000 0.979 223 E CA 0.734 57.125 56.400 -0.014 0.000 0.814 223 E CB -0.154 29.541 29.700 -0.008 0.000 0.762 223 E HN 0.385 nan 8.360 nan 0.000 0.460 224 E N -0.262 119.884 120.200 -0.090 0.000 2.072 224 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 224 E C 0.939 177.274 176.600 -0.441 0.000 0.985 224 E CA 0.947 57.198 56.400 -0.249 0.000 0.801 224 E CB -0.125 29.415 29.700 -0.268 0.000 0.750 224 E HN 0.297 nan 8.360 nan 0.000 0.452 225 Y N 0.194 120.450 120.300 -0.073 0.000 2.485 225 Y HA 0.278 4.827 4.550 -0.002 0.000 0.260 225 Y C -0.208 175.668 175.900 -0.040 0.000 1.173 225 Y CA -0.189 57.867 58.100 -0.074 0.000 1.252 225 Y CB 0.221 38.598 38.460 -0.138 0.000 1.123 225 Y HN -0.178 nan 8.280 nan 0.000 0.524 226 K N 1.015 121.435 120.400 0.033 0.000 3.451 226 K HA -0.210 4.110 4.320 -0.001 0.000 0.273 226 K C -0.799 175.840 176.600 0.065 0.000 0.944 226 K CA 0.244 56.549 56.287 0.030 0.000 0.734 226 K CB -1.948 30.555 32.500 0.005 0.000 1.437 226 K HN 0.370 nan 8.250 nan 0.000 0.454 227 L N 0.993 122.264 121.223 0.081 0.000 2.421 227 L HA 0.188 4.527 4.340 -0.001 0.000 0.263 227 L C 1.213 178.130 176.870 0.079 0.000 1.122 227 L CA -1.044 53.848 54.840 0.086 0.000 0.804 227 L CB 0.516 42.632 42.059 0.095 0.000 1.150 227 L HN 0.152 nan 8.230 nan 0.000 0.457 228 Q N 1.149 120.998 119.800 0.081 0.000 2.421 228 Q HA 0.048 4.388 4.340 -0.001 0.000 0.255 228 Q C 0.581 176.647 176.000 0.109 0.000 1.013 228 Q CA -0.079 55.776 55.803 0.087 0.000 0.895 228 Q CB 0.390 29.173 28.738 0.075 0.000 1.271 228 Q HN 0.459 nan 8.270 nan 0.000 0.460 229 N N 1.403 120.184 118.700 0.134 0.000 2.166 229 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 229 N C 1.402 177.037 175.510 0.207 0.000 1.019 229 N CA 1.023 54.186 53.050 0.188 0.000 0.856 229 N CB 0.039 38.655 38.487 0.214 0.000 0.993 229 N HN 0.547 nan 8.380 nan 0.000 0.426 230 E N 0.576 120.847 120.200 0.119 0.000 2.118 230 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 230 E C 1.591 178.256 176.600 0.107 0.000 0.992 230 E CA 1.345 57.800 56.400 0.091 0.000 0.804 230 E CB -0.473 29.263 29.700 0.060 0.000 0.741 230 E HN 0.214 nan 8.360 nan 0.000 0.458 231 T N 0.643 115.256 114.554 0.099 0.000 2.720 231 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 231 T C 1.706 176.423 174.700 0.028 0.000 1.037 231 T CA 1.362 63.507 62.100 0.075 0.000 1.144 231 T CB -0.382 68.542 68.868 0.094 0.000 0.864 231 T HN 0.229 nan 8.240 nan 0.000 0.444 232 L N 0.209 121.467 121.223 0.058 0.000 2.093 232 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 232 L C 2.151 178.985 176.870 -0.061 0.000 1.085 232 L CA 1.947 56.786 54.840 -0.000 0.000 0.755 232 L CB -0.586 41.488 42.059 0.025 0.000 0.904 232 L HN 0.247 nan 8.230 nan 0.000 0.435 233 H N -0.768 118.265 119.070 -0.060 0.000 2.357 233 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 233 H C 2.172 177.394 175.328 -0.176 0.000 1.082 233 H CA 2.141 58.141 56.048 -0.081 0.000 1.342 233 H CB -0.151 29.586 29.762 -0.042 0.000 1.389 233 H HN 0.283 nan 8.280 nan 0.000 0.511 234 L N -0.418 120.727 121.223 -0.131 0.000 2.017 234 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 234 L C 2.708 179.038 176.870 -0.899 0.000 1.073 234 L CA 0.949 55.495 54.840 -0.489 0.000 0.745 234 L CB -0.574 41.253 42.059 -0.386 0.000 0.894 234 L HN 0.345 nan 8.230 nan 0.000 0.432 235 A N -0.365 122.150 122.820 -0.508 0.000 1.917 235 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 235 A C 2.286 179.720 177.584 -0.251 0.000 1.182 235 A CA 2.158 53.981 52.037 -0.355 0.000 0.633 235 A CB -0.881 18.042 19.000 -0.129 0.000 0.819 235 A HN 0.239 nan 8.150 nan 0.000 0.448 236 V N 0.843 120.639 119.914 -0.197 0.000 2.548 236 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 236 V C 2.429 178.484 176.094 -0.064 0.000 1.055 236 V CA 1.801 64.043 62.300 -0.097 0.000 1.065 236 V CB -0.925 30.832 31.823 -0.110 0.000 0.681 236 V HN 0.735 nan 8.190 nan 0.000 0.462 237 N N 0.032 118.654 118.700 -0.129 0.000 2.069 237 N HA -0.226 4.513 4.740 -0.001 0.000 0.191 237 N C 1.978 177.548 175.510 0.100 0.000 1.031 237 N CA 1.798 54.827 53.050 -0.034 0.000 0.852 237 N CB -0.167 38.276 38.487 -0.073 0.000 1.018 237 N HN 0.449 nan 8.380 nan 0.000 0.423 238 Y N 1.511 121.790 120.300 -0.035 0.000 2.151 238 Y HA -0.123 4.426 4.550 -0.001 0.000 0.284 238 Y C 2.503 178.397 175.900 -0.010 0.000 1.166 238 Y CA 0.402 58.476 58.100 -0.043 0.000 1.163 238 Y CB -0.952 37.458 38.460 -0.084 0.000 0.974 238 Y HN 0.090 nan 8.280 nan 0.000 0.511 239 I N -0.035 120.617 120.570 0.137 0.000 2.179 239 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 239 I C 2.037 178.194 176.117 0.067 0.000 1.088 239 I CA 1.665 63.022 61.300 0.095 0.000 1.357 239 I CB -0.358 37.684 38.000 0.070 0.000 1.051 239 I HN 0.114 nan 8.210 nan 0.000 0.409 240 D N 0.538 120.963 120.400 0.041 0.000 2.178 240 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 240 D C 2.357 178.528 176.300 -0.216 0.000 0.974 240 D CA 1.103 55.067 54.000 -0.060 0.000 0.841 240 D CB -0.131 40.740 40.800 0.119 0.000 0.953 240 D HN 0.320 nan 8.370 nan 0.000 0.478 241 R N -0.447 120.023 120.500 -0.050 0.000 2.090 241 R HA -0.022 4.318 4.340 -0.001 0.000 0.228 241 R C 2.203 178.447 176.300 -0.093 0.000 1.110 241 R CA 0.387 56.449 56.100 -0.065 0.000 0.973 241 R CB -0.342 29.966 30.300 0.013 0.000 0.869 241 R HN 0.127 nan 8.270 nan 0.000 0.440 242 F N 1.271 121.132 119.950 -0.149 0.000 2.102 242 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 242 F C 1.665 177.351 175.800 -0.191 0.000 1.105 242 F CA 1.488 59.404 58.000 -0.140 0.000 1.239 242 F CB 0.020 38.962 39.000 -0.096 0.000 0.991 242 F HN -0.092 nan 8.300 nan 0.000 0.474 243 L N -0.753 120.375 121.223 -0.158 0.000 2.552 243 L HA -0.083 4.256 4.340 -0.001 0.000 0.227 243 L C 2.131 178.692 176.870 -0.515 0.000 1.146 243 L CA 0.455 55.123 54.840 -0.286 0.000 0.858 243 L CB -0.597 41.292 42.059 -0.284 0.000 0.969 243 L HN 0.092 nan 8.230 nan 0.000 0.451 244 S N -0.692 114.679 115.700 -0.548 0.000 2.414 244 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 244 S C 2.100 176.580 174.600 -0.200 0.000 1.022 244 S CA 1.280 59.277 58.200 -0.340 0.000 0.958 244 S CB 0.166 63.219 63.200 -0.245 0.000 0.797 244 S HN 0.429 nan 8.310 nan 0.000 0.493 245 S N 0.694 116.240 115.700 -0.256 0.000 2.468 245 S HA 0.302 4.771 4.470 -0.001 0.000 0.226 245 S C 0.544 174.995 174.600 -0.249 0.000 1.051 245 S CA 0.391 58.457 58.200 -0.225 0.000 0.943 245 S CB 0.058 63.116 63.200 -0.236 0.000 0.810 245 S HN 0.291 nan 8.310 nan 0.000 0.509 246 M N 2.525 121.897 119.600 -0.381 0.000 2.149 246 M HA 0.438 4.917 4.480 -0.001 0.000 0.342 246 M C -0.598 175.594 176.300 -0.179 0.000 1.068 246 M CA -0.133 54.946 55.300 -0.368 0.000 0.991 246 M CB 1.069 33.199 32.600 -0.783 0.000 1.596 246 M HN -0.061 nan 8.290 nan 0.000 0.439 247 S N 2.239 117.890 115.700 -0.082 0.000 2.565 247 S HA 0.591 5.060 4.470 -0.001 0.000 0.276 247 S C -0.001 174.618 174.600 0.031 0.000 1.326 247 S CA -0.630 57.567 58.200 -0.006 0.000 1.045 247 S CB 1.098 64.300 63.200 0.003 0.000 0.918 247 S HN 0.540 nan 8.310 nan 0.000 0.505 248 V N 3.391 123.347 119.914 0.070 0.000 2.888 248 V HA 0.408 4.527 4.120 -0.001 0.000 0.309 248 V C -0.961 175.181 176.094 0.080 0.000 1.114 248 V CA -0.804 61.557 62.300 0.100 0.000 0.940 248 V CB 2.023 33.940 31.823 0.157 0.000 1.021 248 V HN 0.601 nan 8.190 nan 0.000 0.426 249 L N 3.887 125.152 121.223 0.070 0.000 2.360 249 L HA 0.555 4.894 4.340 -0.001 0.000 0.271 249 L C 1.534 178.442 176.870 0.063 0.000 1.057 249 L CA -0.040 54.835 54.840 0.058 0.000 0.803 249 L CB 1.517 43.606 42.059 0.050 0.000 1.207 249 L HN 0.704 nan 8.230 nan 0.000 0.445 250 R N 1.504 122.035 120.500 0.052 0.000 2.139 250 R HA -0.112 4.228 4.340 -0.001 0.000 0.243 250 R C 1.576 177.911 176.300 0.060 0.000 1.145 250 R CA 1.287 57.417 56.100 0.050 0.000 0.976 250 R CB -0.816 29.504 30.300 0.032 0.000 0.866 250 R HN 0.833 nan 8.270 nan 0.000 0.449 251 G N 0.906 109.743 108.800 0.062 0.000 2.498 251 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 251 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 251 G C 1.282 176.285 174.900 0.172 0.000 1.119 251 G CA 0.426 45.575 45.100 0.081 0.000 0.766 251 G HN 0.166 nan 8.290 nan 0.000 0.552 252 K N -0.808 119.670 120.400 0.129 0.000 2.438 252 K HA 0.249 4.568 4.320 -0.001 0.000 0.206 252 K C 1.720 178.336 176.600 0.026 0.000 1.081 252 K CA -0.400 55.946 56.287 0.098 0.000 1.053 252 K CB 0.378 32.909 32.500 0.052 0.000 0.908 252 K HN 0.250 nan 8.250 nan 0.000 0.556 253 L N 2.156 123.419 121.223 0.067 0.000 2.083 253 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 253 L C 2.331 179.226 176.870 0.042 0.000 1.083 253 L CA 1.902 56.776 54.840 0.055 0.000 0.752 253 L CB -0.245 41.860 42.059 0.077 0.000 0.899 253 L HN 0.194 nan 8.230 nan 0.000 0.433 254 Q N -1.309 118.537 119.800 0.076 0.000 2.291 254 Q HA -0.200 4.139 4.340 -0.001 0.000 0.205 254 Q C 2.024 178.025 176.000 0.003 0.000 0.970 254 Q CA 1.273 57.121 55.803 0.076 0.000 0.876 254 Q CB -0.061 28.710 28.738 0.056 0.000 0.935 254 Q HN 0.513 nan 8.270 nan 0.000 0.455 255 L N -0.777 120.269 121.223 -0.296 0.000 2.209 255 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 255 L C 1.885 178.551 176.870 -0.339 0.000 1.094 255 L CA 1.039 55.466 54.840 -0.689 0.000 0.790 255 L CB -0.225 41.178 42.059 -1.093 0.000 0.932 255 L HN 0.014 nan 8.230 nan 0.000 0.447 256 V N 0.013 119.774 119.914 -0.255 0.000 2.358 256 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 256 V C 2.543 178.528 176.094 -0.181 0.000 1.047 256 V CA 1.752 63.862 62.300 -0.317 0.000 1.035 256 V CB -1.334 30.305 31.823 -0.308 0.000 0.658 256 V HN 0.599 nan 8.190 nan 0.000 0.452 257 G N -0.568 108.223 108.800 -0.016 0.000 2.404 257 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 257 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 257 G C 1.695 176.683 174.900 0.145 0.000 1.174 257 G CA 1.425 46.592 45.100 0.112 0.000 0.780 257 G HN 0.457 nan 8.290 nan 0.000 0.537 258 T N 1.808 116.491 114.554 0.214 0.000 2.684 258 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 258 T C 2.786 177.449 174.700 -0.062 0.000 1.036 258 T CA 1.700 63.935 62.100 0.225 0.000 1.148 258 T CB -0.392 68.638 68.868 0.270 0.000 0.863 258 T HN 0.368 nan 8.240 nan 0.000 0.436 259 A N 1.298 124.033 122.820 -0.141 0.000 1.930 259 A HA 0.256 4.575 4.320 -0.001 0.000 0.217 259 A C 2.656 180.118 177.584 -0.204 0.000 1.175 259 A CA 1.656 53.556 52.037 -0.228 0.000 0.627 259 A CB -1.050 17.804 19.000 -0.242 0.000 0.815 259 A HN 0.502 nan 8.150 nan 0.000 0.443 260 A N -0.935 121.807 122.820 -0.130 0.000 1.908 260 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 260 A C 2.153 179.739 177.584 0.003 0.000 1.181 260 A CA 2.214 54.253 52.037 0.003 0.000 0.627 260 A CB -0.462 18.561 19.000 0.037 0.000 0.818 260 A HN 0.506 nan 8.150 nan 0.000 0.445 261 M N -1.076 118.489 119.600 -0.058 0.000 2.296 261 M HA -0.002 4.477 4.480 -0.001 0.000 0.265 261 M C 1.770 177.958 176.300 -0.187 0.000 1.064 261 M CA 1.162 56.451 55.300 -0.019 0.000 1.109 261 M CB -0.380 32.322 32.600 0.171 0.000 1.396 261 M HN 0.404 nan 8.290 nan 0.000 0.430 262 L N -0.734 120.142 121.223 -0.578 0.000 2.095 262 L HA -0.028 4.312 4.340 -0.001 0.000 0.204 262 L C 1.922 178.645 176.870 -0.244 0.000 1.080 262 L CA 1.698 56.056 54.840 -0.803 0.000 0.759 262 L CB -0.633 40.860 42.059 -0.943 0.000 0.914 262 L HN 0.338 nan 8.230 nan 0.000 0.439 263 L N -0.510 120.634 121.223 -0.131 0.000 2.017 263 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 263 L C 2.681 179.659 176.870 0.180 0.000 1.073 263 L CA 1.243 56.085 54.840 0.003 0.000 0.745 263 L CB -0.776 41.261 42.059 -0.036 0.000 0.894 263 L HN 0.395 nan 8.230 nan 0.000 0.432 264 A N -0.783 122.178 122.820 0.236 0.000 1.908 264 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 264 A C 2.458 180.163 177.584 0.202 0.000 1.181 264 A CA 2.313 54.481 52.037 0.219 0.000 0.627 264 A CB -0.615 18.407 19.000 0.036 0.000 0.818 264 A HN 0.426 nan 8.150 nan 0.000 0.445 265 S N -0.602 115.185 115.700 0.145 0.000 2.387 265 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 265 S C 1.921 176.606 174.600 0.141 0.000 1.026 265 S CA 1.455 59.750 58.200 0.158 0.000 0.972 265 S CB -0.188 63.142 63.200 0.217 0.000 0.814 265 S HN 0.622 nan 8.310 nan 0.000 0.477 266 K N 0.224 120.700 120.400 0.126 0.000 2.097 266 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 266 K C 1.763 178.450 176.600 0.145 0.000 1.049 266 K CA 1.304 57.661 56.287 0.117 0.000 0.933 266 K CB -0.210 32.344 32.500 0.090 0.000 0.717 266 K HN 0.328 nan 8.250 nan 0.000 0.442 267 F N 1.070 121.057 119.950 0.061 0.000 2.187 267 F HA -0.103 4.424 4.527 -0.001 0.000 0.295 267 F C 2.210 178.039 175.800 0.048 0.000 1.091 267 F CA 1.327 59.366 58.000 0.065 0.000 1.308 267 F CB 0.290 39.357 39.000 0.113 0.000 1.030 267 F HN -0.070 nan 8.300 nan 0.000 0.487 268 E N 0.212 120.508 120.200 0.159 0.000 2.330 268 E HA 0.038 4.388 4.350 -0.001 0.000 0.200 268 E C 0.190 176.798 176.600 0.013 0.000 0.922 268 E CA 0.155 56.609 56.400 0.090 0.000 0.935 268 E CB -0.077 29.742 29.700 0.200 0.000 0.917 268 E HN 0.531 nan 8.360 nan 0.000 0.491 269 E N -0.262 119.961 120.200 0.037 0.000 2.232 269 E HA 0.236 4.585 4.350 -0.001 0.000 0.265 269 E C 0.911 177.476 176.600 -0.057 0.000 1.001 269 E CA -0.528 55.873 56.400 0.003 0.000 0.870 269 E CB 1.396 31.123 29.700 0.046 0.000 1.175 269 E HN 0.034 nan 8.360 nan 0.000 0.407 270 I N -0.422 120.077 120.570 -0.117 0.000 2.162 270 I HA -0.153 4.017 4.170 -0.001 0.000 0.238 270 I C 0.432 176.286 176.117 -0.439 0.000 1.076 270 I CA 1.068 62.184 61.300 -0.308 0.000 1.353 270 I CB 0.084 37.870 38.000 -0.356 0.000 1.063 270 I HN 0.416 nan 8.210 nan 0.000 0.408 271 Y N 1.706 122.026 120.300 0.033 0.000 2.388 271 Y HA 0.342 4.892 4.550 0.001 0.000 0.328 271 Y C -2.113 173.824 175.900 0.062 0.000 0.963 271 Y CA -2.817 55.308 58.100 0.042 0.000 1.240 271 Y CB 0.372 38.854 38.460 0.036 0.000 1.118 271 Y HN 0.018 nan 8.280 nan 0.000 0.484 272 P HA 0.084 nan 4.420 nan 0.000 0.268 272 P C -2.534 174.878 177.300 0.187 0.000 1.208 272 P CA -1.180 62.037 63.100 0.195 0.000 0.777 272 P CB 0.113 31.925 31.700 0.187 0.000 0.875 273 P HA 0.073 nan 4.420 nan 0.000 0.267 273 P C -0.040 177.338 177.300 0.131 0.000 1.200 273 P CA 0.264 63.381 63.100 0.027 0.000 0.772 273 P CB 0.324 31.785 31.700 -0.399 0.000 0.855 274 E N 0.297 120.545 120.200 0.080 0.000 2.425 274 E HA -0.017 4.332 4.350 -0.001 0.000 0.258 274 E C 1.204 177.913 176.600 0.181 0.000 1.151 274 E CA -0.440 56.025 56.400 0.107 0.000 0.958 274 E CB 0.253 29.992 29.700 0.064 0.000 0.968 274 E HN 0.096 nan 8.360 nan 0.000 0.451 275 V N 1.657 121.670 119.914 0.165 0.000 2.343 275 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 275 V C 2.056 178.272 176.094 0.203 0.000 1.051 275 V CA 2.224 64.644 62.300 0.201 0.000 1.036 275 V CB -0.881 31.006 31.823 0.107 0.000 0.654 275 V HN 0.848 nan 8.190 nan 0.000 0.451 276 A N -0.056 122.844 122.820 0.133 0.000 1.927 276 A HA -0.294 4.025 4.320 -0.001 0.000 0.220 276 A C 2.195 179.866 177.584 0.144 0.000 1.185 276 A CA 2.134 54.243 52.037 0.121 0.000 0.639 276 A CB -0.474 18.571 19.000 0.075 0.000 0.820 276 A HN 0.565 nan 8.150 nan 0.000 0.451 277 E N -0.828 119.419 120.200 0.077 0.000 2.077 277 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 277 E C 1.732 178.298 176.600 -0.056 0.000 0.989 277 E CA 1.039 57.430 56.400 -0.014 0.000 0.800 277 E CB -0.545 29.001 29.700 -0.256 0.000 0.746 277 E HN 0.709 nan 8.360 nan 0.000 0.452 278 F N 0.688 120.614 119.950 -0.040 0.000 2.269 278 F HA -0.158 4.368 4.527 -0.001 0.000 0.301 278 F C 2.381 178.270 175.800 0.148 0.000 1.082 278 F CA 0.628 58.642 58.000 0.022 0.000 1.360 278 F CB -0.323 38.673 39.000 -0.006 0.000 1.041 278 F HN -0.136 nan 8.300 nan 0.000 0.512 279 V N -1.442 118.659 119.914 0.310 0.000 2.407 279 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 279 V C 1.999 178.250 176.094 0.262 0.000 1.041 279 V CA 1.450 63.911 62.300 0.267 0.000 1.040 279 V CB -0.914 31.034 31.823 0.209 0.000 0.671 279 V HN 0.313 nan 8.190 nan 0.000 0.455 280 Y N 1.846 122.230 120.300 0.140 0.000 2.151 280 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 280 Y C 2.281 178.287 175.900 0.176 0.000 1.166 280 Y CA 2.355 60.535 58.100 0.133 0.000 1.163 280 Y CB -0.269 38.267 38.460 0.127 0.000 0.974 280 Y HN 0.407 nan 8.280 nan 0.000 0.511 281 I N -2.014 118.707 120.570 0.252 0.000 2.830 281 I HA -0.057 4.112 4.170 -0.001 0.000 0.263 281 I C 1.624 177.947 176.117 0.343 0.000 1.230 281 I CA 1.562 63.040 61.300 0.297 0.000 1.480 281 I CB -0.884 37.367 38.000 0.418 0.000 1.095 281 I HN 0.294 nan 8.210 nan 0.000 0.455 282 T N -2.962 111.732 114.554 0.234 0.000 3.144 282 T HA 0.122 4.471 4.350 -0.001 0.000 0.249 282 T C 0.283 174.925 174.700 -0.097 0.000 1.089 282 T CA -0.018 62.105 62.100 0.038 0.000 0.989 282 T CB -0.659 68.274 68.868 0.109 0.000 0.992 282 T HN 0.374 nan 8.240 nan 0.000 0.540 283 D N 2.648 122.973 120.400 -0.125 0.000 2.746 283 D HA -0.124 4.516 4.640 -0.001 0.000 0.241 283 D C -0.349 175.891 176.300 -0.101 0.000 1.140 283 D CA 0.995 54.899 54.000 -0.160 0.000 0.707 283 D CB -1.792 38.913 40.800 -0.157 0.000 1.034 283 D HN 0.586 nan 8.370 nan 0.000 0.423 284 D N -1.420 118.958 120.400 -0.035 0.000 2.733 284 D HA -0.288 4.351 4.640 -0.001 0.000 0.228 284 D C 1.225 177.479 176.300 -0.076 0.000 1.182 284 D CA 1.370 55.370 54.000 -0.001 0.000 0.620 284 D CB -1.018 39.799 40.800 0.028 0.000 1.027 284 D HN 0.565 nan 8.370 nan 0.000 0.415 285 T N -2.236 112.207 114.554 -0.185 0.000 3.014 285 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 285 T C 0.400 174.815 174.700 -0.476 0.000 1.078 285 T CA 0.732 62.601 62.100 -0.384 0.000 1.135 285 T CB 0.196 68.720 68.868 -0.573 0.000 0.895 285 T HN 0.204 nan 8.240 nan 0.000 0.480 286 Y N 1.651 121.952 120.300 0.003 0.000 2.509 286 Y HA 0.526 5.076 4.550 -0.002 0.000 0.341 286 Y C 0.813 176.731 175.900 0.030 0.000 1.038 286 Y CA -1.489 56.618 58.100 0.012 0.000 1.089 286 Y CB 1.452 39.921 38.460 0.015 0.000 1.241 286 Y HN 0.030 nan 8.280 nan 0.000 0.468 287 T N -2.408 112.260 114.554 0.189 0.000 2.847 287 T HA 0.248 4.597 4.350 -0.001 0.000 0.279 287 T C 1.063 175.831 174.700 0.114 0.000 0.984 287 T CA -0.820 61.353 62.100 0.121 0.000 0.988 287 T CB 1.354 70.270 68.868 0.082 0.000 1.040 287 T HN 0.743 nan 8.240 nan 0.000 0.528 288 K N 0.362 120.817 120.400 0.091 0.000 2.097 288 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 288 K C 2.261 178.892 176.600 0.051 0.000 1.050 288 K CA 1.249 57.584 56.287 0.080 0.000 0.938 288 K CB -0.154 32.391 32.500 0.074 0.000 0.718 288 K HN 0.634 nan 8.250 nan 0.000 0.442 289 K N 0.463 120.888 120.400 0.042 0.000 2.057 289 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 289 K C 2.168 178.771 176.600 0.006 0.000 1.050 289 K CA 1.524 57.823 56.287 0.020 0.000 0.935 289 K CB 0.077 32.587 32.500 0.017 0.000 0.715 289 K HN 0.207 nan 8.250 nan 0.000 0.439 290 Q N -0.353 119.459 119.800 0.020 0.000 2.170 290 Q HA -0.125 4.215 4.340 -0.001 0.000 0.203 290 Q C 1.943 177.913 176.000 -0.049 0.000 0.976 290 Q CA 1.255 57.056 55.803 -0.004 0.000 0.858 290 Q CB 0.206 28.969 28.738 0.042 0.000 0.907 290 Q HN 0.153 nan 8.270 nan 0.000 0.433 291 V N 0.308 120.208 119.914 -0.023 0.000 2.379 291 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 291 V C 1.924 177.975 176.094 -0.070 0.000 1.044 291 V CA 1.136 63.402 62.300 -0.057 0.000 1.036 291 V CB -0.233 31.595 31.823 0.009 0.000 0.664 291 V HN 0.302 nan 8.190 nan 0.000 0.453 292 L N 0.479 121.682 121.223 -0.035 0.000 2.217 292 L HA -0.037 4.302 4.340 -0.001 0.000 0.211 292 L C 2.471 179.326 176.870 -0.025 0.000 1.107 292 L CA 1.710 56.534 54.840 -0.026 0.000 0.783 292 L CB -0.815 41.244 42.059 -0.000 0.000 0.919 292 L HN 0.426 nan 8.230 nan 0.000 0.442 293 R N -1.585 118.886 120.500 -0.049 0.000 2.290 293 R HA -0.017 4.323 4.340 -0.001 0.000 0.197 293 R C 1.866 178.124 176.300 -0.071 0.000 0.913 293 R CA 0.557 56.609 56.100 -0.080 0.000 1.040 293 R CB -0.362 29.872 30.300 -0.110 0.000 0.992 293 R HN 0.205 nan 8.270 nan 0.000 0.500 294 M N 2.067 121.616 119.600 -0.086 0.000 2.236 294 M HA -0.015 4.465 4.480 -0.001 0.000 0.266 294 M C 2.071 178.291 176.300 -0.132 0.000 1.070 294 M CA 1.689 56.918 55.300 -0.118 0.000 1.137 294 M CB -0.063 32.420 32.600 -0.196 0.000 1.378 294 M HN 0.293 nan 8.290 nan 0.000 0.426 295 E N -0.781 119.347 120.200 -0.121 0.000 2.065 295 E HA -0.376 3.973 4.350 -0.001 0.000 0.201 295 E C 2.022 178.581 176.600 -0.068 0.000 1.016 295 E CA 2.245 58.572 56.400 -0.123 0.000 0.818 295 E CB -0.595 29.043 29.700 -0.103 0.000 0.749 295 E HN 0.831 nan 8.360 nan 0.000 0.453 296 H N -0.736 118.263 119.070 -0.118 0.000 2.389 296 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 296 H C 2.206 177.480 175.328 -0.089 0.000 1.081 296 H CA 1.067 57.057 56.048 -0.096 0.000 1.345 296 H CB 0.040 29.779 29.762 -0.037 0.000 1.393 296 H HN 0.287 nan 8.280 nan 0.000 0.520 297 L N 0.532 121.870 121.223 0.191 0.000 2.131 297 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 297 L C 2.083 179.045 176.870 0.154 0.000 1.092 297 L CA 1.000 55.944 54.840 0.174 0.000 0.759 297 L CB -0.381 41.775 42.059 0.160 0.000 0.903 297 L HN 0.259 nan 8.230 nan 0.000 0.435 298 V N -0.690 119.228 119.914 0.006 0.000 2.453 298 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 298 V C 2.413 178.398 176.094 -0.182 0.000 1.048 298 V CA 1.596 63.877 62.300 -0.031 0.000 1.049 298 V CB -0.449 31.227 31.823 -0.245 0.000 0.672 298 V HN 0.402 nan 8.190 nan 0.000 0.457 299 L N -0.603 120.406 121.223 -0.357 0.000 2.141 299 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 299 L C 2.552 179.138 176.870 -0.474 0.000 1.094 299 L CA 1.452 55.874 54.840 -0.696 0.000 0.763 299 L CB -0.594 40.758 42.059 -1.179 0.000 0.908 299 L HN 0.246 nan 8.230 nan 0.000 0.437 300 K N -0.265 120.017 120.400 -0.197 0.000 2.057 300 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 300 K C 2.025 178.603 176.600 -0.038 0.000 1.050 300 K CA 1.145 57.405 56.287 -0.045 0.000 0.935 300 K CB -0.030 32.492 32.500 0.037 0.000 0.715 300 K HN 0.160 nan 8.250 nan 0.000 0.439 301 V N 1.487 121.377 119.914 -0.039 0.000 2.591 301 V HA -0.118 4.002 4.120 -0.001 0.000 0.249 301 V C 1.962 178.014 176.094 -0.070 0.000 1.053 301 V CA 1.157 63.419 62.300 -0.063 0.000 1.068 301 V CB -0.240 31.526 31.823 -0.094 0.000 0.689 301 V HN 0.239 nan 8.190 nan 0.000 0.462 302 L N 0.790 121.960 121.223 -0.089 0.000 2.558 302 L HA 0.067 4.407 4.340 -0.001 0.000 0.225 302 L C 1.494 178.309 176.870 -0.091 0.000 1.128 302 L CA 0.862 55.631 54.840 -0.118 0.000 0.868 302 L CB -0.895 41.030 42.059 -0.224 0.000 1.006 302 L HN 0.668 nan 8.230 nan 0.000 0.454 303 T N -2.922 111.605 114.554 -0.044 0.000 3.760 303 T HA -0.342 4.007 4.350 -0.001 0.000 0.366 303 T C 0.379 175.200 174.700 0.203 0.000 0.761 303 T CA 0.762 62.920 62.100 0.097 0.000 1.887 303 T CB -2.576 66.333 68.868 0.068 0.000 1.811 303 T HN 0.395 nan 8.240 nan 0.000 0.749 304 F N -1.519 118.361 119.950 -0.117 0.000 2.953 304 F HA -0.147 4.379 4.527 -0.002 0.000 0.292 304 F C 0.625 176.346 175.800 -0.133 0.000 0.747 304 F CA 1.117 59.041 58.000 -0.126 0.000 1.222 304 F CB -1.486 37.465 39.000 -0.082 0.000 1.457 304 F HN 0.500 nan 8.300 nan 0.000 0.383 305 D N 1.953 122.323 120.400 -0.050 0.000 2.563 305 D HA 0.295 4.934 4.640 -0.001 0.000 0.222 305 D C 1.227 177.429 176.300 -0.163 0.000 1.145 305 D CA -0.017 53.949 54.000 -0.057 0.000 1.001 305 D CB 0.188 40.970 40.800 -0.030 0.000 1.049 305 D HN 0.359 nan 8.370 nan 0.000 0.515 306 L N 0.198 121.277 121.223 -0.239 0.000 2.585 306 L HA 0.176 4.515 4.340 -0.001 0.000 0.226 306 L C 1.364 177.932 176.870 -0.502 0.000 1.113 306 L CA 0.103 54.682 54.840 -0.435 0.000 0.876 306 L CB 0.258 41.969 42.059 -0.580 0.000 1.072 306 L HN 0.119 nan 8.230 nan 0.000 0.468 307 A N 1.126 123.774 122.820 -0.287 0.000 3.215 307 A HA 0.611 4.930 4.320 -0.001 0.000 0.269 307 A C 0.592 178.154 177.584 -0.037 0.000 1.517 307 A CA -0.262 51.690 52.037 -0.142 0.000 1.221 307 A CB -0.495 18.590 19.000 0.143 0.000 1.160 307 A HN 0.180 nan 8.150 nan 0.000 0.620 308 A N 1.787 124.579 122.820 -0.046 0.000 2.328 308 A HA 0.681 5.000 4.320 -0.001 0.000 0.284 308 A C -2.634 174.948 177.584 -0.004 0.000 1.160 308 A CA -1.564 50.475 52.037 0.003 0.000 0.818 308 A CB 0.097 19.132 19.000 0.057 0.000 1.087 308 A HN 0.408 nan 8.150 nan 0.000 0.504 309 P HA 0.297 nan 4.420 nan 0.000 0.269 309 P C 0.076 177.407 177.300 0.052 0.000 1.215 309 P CA 0.240 63.325 63.100 -0.025 0.000 0.780 309 P CB 0.933 32.636 31.700 0.005 0.000 0.898 310 T N -2.492 112.083 114.554 0.035 0.000 2.838 310 T HA 0.289 4.638 4.350 -0.001 0.000 0.292 310 T C 0.808 175.580 174.700 0.120 0.000 1.113 310 T CA -0.694 61.463 62.100 0.096 0.000 1.008 310 T CB 0.541 69.442 68.868 0.055 0.000 1.259 310 T HN -0.048 nan 8.240 nan 0.000 0.520 311 V N 1.341 121.331 119.914 0.127 0.000 2.515 311 V HA -0.100 4.019 4.120 -0.001 0.000 0.250 311 V C 2.740 178.769 176.094 -0.108 0.000 1.058 311 V CA 2.297 64.645 62.300 0.080 0.000 1.064 311 V CB -1.105 30.791 31.823 0.122 0.000 0.675 311 V HN 0.977 nan 8.190 nan 0.000 0.461 312 N N 0.093 118.574 118.700 -0.365 0.000 2.166 312 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 312 N C 1.881 177.234 175.510 -0.262 0.000 1.019 312 N CA 1.666 54.473 53.050 -0.406 0.000 0.856 312 N CB -0.101 38.003 38.487 -0.638 0.000 0.993 312 N HN 0.552 nan 8.380 nan 0.000 0.426 313 Q N -1.475 118.186 119.800 -0.233 0.000 2.083 313 Q HA -0.004 4.336 4.340 -0.001 0.000 0.198 313 Q C 1.494 177.266 176.000 -0.381 0.000 0.969 313 Q CA 1.117 56.755 55.803 -0.276 0.000 0.838 313 Q CB -0.096 28.454 28.738 -0.314 0.000 0.900 313 Q HN 0.384 nan 8.270 nan 0.000 0.436 314 F N 0.485 120.242 119.950 -0.323 0.000 2.206 314 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 314 F C 1.937 177.174 175.800 -0.937 0.000 1.090 314 F CA 0.863 58.530 58.000 -0.555 0.000 1.323 314 F CB -0.150 38.574 39.000 -0.461 0.000 1.028 314 F HN 0.027 nan 8.300 nan 0.000 0.492 315 L N -0.941 119.983 121.223 -0.497 0.000 2.012 315 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 315 L C 2.459 178.706 176.870 -1.038 0.000 1.073 315 L CA 1.718 56.160 54.840 -0.663 0.000 0.748 315 L CB -1.102 40.675 42.059 -0.471 0.000 0.891 315 L HN 0.098 nan 8.230 nan 0.000 0.431 316 T N -1.111 113.049 114.554 -0.658 0.000 2.684 316 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 316 T C 1.916 176.535 174.700 -0.135 0.000 1.036 316 T CA 1.225 63.112 62.100 -0.355 0.000 1.148 316 T CB -0.077 68.706 68.868 -0.141 0.000 0.863 316 T HN 0.312 nan 8.240 nan 0.000 0.436 317 Q N -0.008 119.707 119.800 -0.141 0.000 2.135 317 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 317 Q C 2.088 178.247 176.000 0.265 0.000 0.981 317 Q CA 1.359 57.216 55.803 0.091 0.000 0.856 317 Q CB -0.480 28.253 28.738 -0.008 0.000 0.902 317 Q HN 0.634 nan 8.270 nan 0.000 0.425 318 Y N -0.807 119.468 120.300 -0.042 0.000 2.373 318 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 318 Y C 2.017 177.969 175.900 0.085 0.000 1.129 318 Y CA -0.145 57.864 58.100 -0.152 0.000 1.226 318 Y CB -0.662 37.610 38.460 -0.314 0.000 1.000 318 Y HN 0.036 nan 8.280 nan 0.000 0.549 319 F N -0.342 119.797 119.950 0.315 0.000 2.451 319 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 319 F C 2.033 177.984 175.800 0.252 0.000 1.101 319 F CA 0.251 58.457 58.000 0.344 0.000 1.436 319 F CB -1.246 37.930 39.000 0.293 0.000 1.074 319 F HN 0.054 nan 8.300 nan 0.000 0.553 320 L N -0.956 120.519 121.223 0.420 0.000 2.201 320 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 320 L C 1.543 178.488 176.870 0.125 0.000 1.105 320 L CA 1.163 56.141 54.840 0.229 0.000 0.775 320 L CB -0.696 41.446 42.059 0.139 0.000 0.913 320 L HN 0.250 nan 8.230 nan 0.000 0.440 321 H N -0.576 118.530 119.070 0.060 0.000 2.610 321 H HA 0.192 4.748 4.556 -0.001 0.000 0.302 321 H C 0.313 175.676 175.328 0.058 0.000 1.063 321 H CA -0.187 55.851 56.048 -0.017 0.000 1.159 321 H CB 0.437 30.118 29.762 -0.136 0.000 1.427 321 H HN 0.385 nan 8.280 nan 0.000 0.553 322 Q N 1.477 121.430 119.800 0.255 0.000 2.243 322 Q HA 0.160 4.500 4.340 -0.001 0.000 0.252 322 Q C -0.675 175.407 176.000 0.137 0.000 0.909 322 Q CA -0.515 55.452 55.803 0.273 0.000 0.922 322 Q CB 1.244 30.187 28.738 0.342 0.000 1.215 322 Q HN 0.427 nan 8.270 nan 0.000 0.427 323 Q N 3.053 122.920 119.800 0.112 0.000 2.771 323 Q HA 0.378 4.717 4.340 -0.001 0.000 0.247 323 Q C -2.309 173.719 176.000 0.047 0.000 0.986 323 Q CA -1.215 54.622 55.803 0.057 0.000 0.713 323 Q CB 1.037 29.800 28.738 0.041 0.000 1.241 323 Q HN 0.402 nan 8.270 nan 0.000 0.488 324 P HA 0.579 nan 4.420 nan 0.000 0.285 324 P C -0.818 176.500 177.300 0.030 0.000 1.285 324 P CA -0.952 62.163 63.100 0.025 0.000 0.854 324 P CB 0.905 32.609 31.700 0.007 0.000 1.180 325 A N 1.720 124.556 122.820 0.026 0.000 2.580 325 A HA 0.075 4.394 4.320 -0.001 0.000 0.244 325 A C 0.360 177.925 177.584 -0.031 0.000 1.045 325 A CA 0.360 52.404 52.037 0.012 0.000 0.761 325 A CB -1.045 17.962 19.000 0.013 0.000 0.962 325 A HN 0.562 nan 8.150 nan 0.000 0.512 326 N N 1.865 120.523 118.700 -0.070 0.000 2.504 326 N HA 0.185 4.925 4.740 -0.001 0.000 0.280 326 N C 0.726 176.129 175.510 -0.179 0.000 1.052 326 N CA -0.069 52.913 53.050 -0.114 0.000 0.887 326 N CB 1.409 39.834 38.487 -0.103 0.000 1.323 326 N HN 0.708 nan 8.380 nan 0.000 0.509 327 C N 2.798 121.971 119.300 -0.212 0.000 2.446 327 C HA 0.174 4.634 4.460 -0.001 0.000 0.279 327 C C 2.126 176.949 174.990 -0.278 0.000 1.366 327 C CA 0.079 58.950 59.018 -0.246 0.000 1.763 327 C CB -0.245 27.344 27.740 -0.251 0.000 1.929 327 C HN 0.594 nan 8.230 nan 0.000 0.509 328 K N 1.453 121.662 120.400 -0.319 0.000 2.057 328 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 328 K C 2.142 178.687 176.600 -0.091 0.000 1.049 328 K CA 1.398 57.581 56.287 -0.172 0.000 0.931 328 K CB -0.381 32.032 32.500 -0.145 0.000 0.714 328 K HN 0.524 nan 8.250 nan 0.000 0.440 329 V N 1.649 121.476 119.914 -0.146 0.000 2.407 329 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 329 V C 2.029 178.015 176.094 -0.181 0.000 1.055 329 V CA 1.666 63.867 62.300 -0.165 0.000 1.049 329 V CB -0.413 31.274 31.823 -0.228 0.000 0.662 329 V HN 0.345 nan 8.190 nan 0.000 0.455 330 E N 0.020 120.049 120.200 -0.286 0.000 2.072 330 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 330 E C 2.432 179.057 176.600 0.041 0.000 0.982 330 E CA 1.436 57.547 56.400 -0.483 0.000 0.803 330 E CB -0.142 29.129 29.700 -0.715 0.000 0.755 330 E HN 0.512 nan 8.360 nan 0.000 0.453 331 S N 0.955 116.739 115.700 0.140 0.000 2.387 331 S HA -0.101 4.369 4.470 -0.001 0.000 0.226 331 S C 1.872 176.623 174.600 0.252 0.000 1.026 331 S CA 0.520 58.932 58.200 0.354 0.000 0.972 331 S CB -0.075 63.423 63.200 0.496 0.000 0.814 331 S HN 0.127 nan 8.310 nan 0.000 0.477 332 L N 1.866 123.166 121.223 0.128 0.000 2.109 332 L HA 0.198 4.537 4.340 -0.001 0.000 0.207 332 L C 2.254 179.160 176.870 0.059 0.000 1.086 332 L CA 1.496 56.375 54.840 0.065 0.000 0.760 332 L CB -0.955 41.119 42.059 0.025 0.000 0.910 332 L HN 0.217 nan 8.230 nan 0.000 0.437 333 A N -0.628 122.254 122.820 0.104 0.000 1.933 333 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 333 A C 2.192 179.882 177.584 0.177 0.000 1.175 333 A CA 2.009 54.151 52.037 0.176 0.000 0.628 333 A CB -0.501 18.739 19.000 0.401 0.000 0.814 333 A HN 0.452 nan 8.150 nan 0.000 0.444 334 M N -1.671 118.078 119.600 0.248 0.000 2.117 334 M HA -0.065 4.415 4.480 -0.001 0.000 0.262 334 M C 2.120 178.397 176.300 -0.038 0.000 1.065 334 M CA 1.240 56.671 55.300 0.217 0.000 1.114 334 M CB -1.439 31.401 32.600 0.400 0.000 1.361 334 M HN 0.558 nan 8.290 nan 0.000 0.408 335 F N 1.485 121.102 119.950 -0.555 0.000 2.069 335 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 335 F C 2.041 177.511 175.800 -0.550 0.000 1.113 335 F CA 1.679 59.022 58.000 -1.095 0.000 1.214 335 F CB -0.633 37.745 39.000 -1.037 0.000 0.978 335 F HN 0.023 nan 8.300 nan 0.000 0.474 336 L N -0.023 120.896 121.223 -0.507 0.000 2.027 336 L HA -0.085 4.254 4.340 -0.001 0.000 0.206 336 L C 2.904 179.530 176.870 -0.408 0.000 1.074 336 L CA 1.301 55.795 54.840 -0.577 0.000 0.745 336 L CB -1.681 40.154 42.059 -0.373 0.000 0.898 336 L HN 0.332 nan 8.230 nan 0.000 0.433 337 G N -0.204 108.475 108.800 -0.201 0.000 2.556 337 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.220 337 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.220 337 G C 1.438 176.279 174.900 -0.100 0.000 1.156 337 G CA 1.070 46.124 45.100 -0.076 0.000 0.766 337 G HN 0.444 nan 8.290 nan 0.000 0.583 338 E N -0.044 120.070 120.200 -0.143 0.000 2.110 338 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 338 E C 2.634 179.043 176.600 -0.318 0.000 0.988 338 E CA 0.454 56.741 56.400 -0.188 0.000 0.804 338 E CB -0.200 29.450 29.700 -0.082 0.000 0.745 338 E HN 0.418 nan 8.360 nan 0.000 0.458 339 L N 1.145 122.088 121.223 -0.468 0.000 2.131 339 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 339 L C 2.749 179.367 176.870 -0.420 0.000 1.092 339 L CA 1.243 55.805 54.840 -0.464 0.000 0.759 339 L CB -0.549 41.167 42.059 -0.571 0.000 0.903 339 L HN 0.205 nan 8.230 nan 0.000 0.435 340 S N 0.055 115.427 115.700 -0.548 0.000 2.402 340 S HA -0.127 4.343 4.470 -0.001 0.000 0.229 340 S C 1.942 176.340 174.600 -0.335 0.000 1.021 340 S CA 0.592 58.306 58.200 -0.811 0.000 0.974 340 S CB -0.517 62.146 63.200 -0.895 0.000 0.800 340 S HN 0.385 nan 8.310 nan 0.000 0.484 341 L N 0.803 121.880 121.223 -0.242 0.000 2.081 341 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 341 L C 2.569 179.403 176.870 -0.061 0.000 1.080 341 L CA 1.133 55.881 54.840 -0.153 0.000 0.754 341 L CB -0.759 41.154 42.059 -0.245 0.000 0.893 341 L HN 0.329 nan 8.230 nan 0.000 0.433 342 I N -0.670 119.855 120.570 -0.076 0.000 2.315 342 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 342 I C 0.449 176.624 176.117 0.098 0.000 1.117 342 I CA 1.292 62.590 61.300 -0.002 0.000 1.404 342 I CB -0.720 37.233 38.000 -0.079 0.000 1.071 342 I HN 0.214 nan 8.210 nan 0.000 0.419 343 D N 1.090 121.584 120.400 0.157 0.000 2.454 343 D HA 0.357 4.997 4.640 -0.001 0.000 0.225 343 D C 0.983 177.419 176.300 0.226 0.000 1.081 343 D CA -0.019 54.117 54.000 0.228 0.000 0.864 343 D CB 1.874 42.881 40.800 0.345 0.000 1.040 343 D HN 0.022 nan 8.370 nan 0.000 0.517 344 A N 2.587 125.473 122.820 0.110 0.000 2.168 344 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 344 A C 1.508 179.081 177.584 -0.018 0.000 1.152 344 A CA 1.036 53.107 52.037 0.057 0.000 0.716 344 A CB -0.045 18.942 19.000 -0.020 0.000 0.794 344 A HN 0.360 nan 8.150 nan 0.000 0.465 345 D N 0.260 120.644 120.400 -0.027 0.000 2.097 345 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 345 D C -0.208 176.001 176.300 -0.153 0.000 0.989 345 D CA 1.817 55.764 54.000 -0.088 0.000 0.827 345 D CB -0.473 40.292 40.800 -0.058 0.000 0.966 345 D HN 0.475 nan 8.370 nan 0.000 0.456 346 P HA -0.004 nan 4.420 nan 0.000 0.226 346 P C 0.714 177.772 177.300 -0.404 0.000 1.160 346 P CA 0.826 63.696 63.100 -0.383 0.000 0.837 346 P CB 0.152 31.495 31.700 -0.596 0.000 0.860 347 Y N -0.542 119.761 120.300 0.005 0.000 2.490 347 Y HA 0.082 4.631 4.550 -0.001 0.000 0.285 347 Y C 2.205 178.108 175.900 0.004 0.000 1.117 347 Y CA 0.103 58.250 58.100 0.078 0.000 1.262 347 Y CB -0.939 37.583 38.460 0.103 0.000 1.043 347 Y HN -0.215 nan 8.280 nan 0.000 0.553 348 L N 0.774 122.037 121.223 0.067 0.000 2.261 348 L HA -0.208 4.132 4.340 -0.001 0.000 0.216 348 L C 1.856 178.676 176.870 -0.082 0.000 1.114 348 L CA 1.611 56.465 54.840 0.023 0.000 0.777 348 L CB -0.791 41.279 42.059 0.019 0.000 0.910 348 L HN 0.248 nan 8.230 nan 0.000 0.440 349 K N -2.172 118.065 120.400 -0.273 0.000 2.365 349 K HA -0.075 4.244 4.320 -0.001 0.000 0.199 349 K C -0.232 176.147 176.600 -0.369 0.000 1.045 349 K CA 0.561 56.620 56.287 -0.380 0.000 0.962 349 K CB -0.256 31.927 32.500 -0.529 0.000 0.759 349 K HN 0.058 nan 8.250 nan 0.000 0.469 350 Y N 1.330 121.632 120.300 0.003 0.000 2.361 350 Y HA 0.328 4.877 4.550 -0.001 0.000 0.332 350 Y C 0.484 176.383 175.900 -0.001 0.000 1.101 350 Y CA -1.806 56.287 58.100 -0.012 0.000 1.137 350 Y CB 0.702 39.169 38.460 0.012 0.000 1.207 350 Y HN -0.171 nan 8.280 nan 0.000 0.463 351 L N 4.905 126.204 121.223 0.127 0.000 2.452 351 L HA 0.153 4.493 4.340 -0.001 0.000 0.267 351 L C -1.291 175.599 176.870 0.034 0.000 1.188 351 L CA -1.568 53.307 54.840 0.057 0.000 0.821 351 L CB 0.575 42.642 42.059 0.013 0.000 1.102 351 L HN 0.460 nan 8.230 nan 0.000 0.470 352 P HA -0.188 nan 4.420 nan 0.000 0.216 352 P C 1.557 178.792 177.300 -0.108 0.000 1.153 352 P CA 1.512 64.650 63.100 0.064 0.000 0.858 352 P CB 0.057 31.879 31.700 0.203 0.000 0.789 353 S N -1.200 114.192 115.700 -0.513 0.000 2.382 353 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 353 S C 1.961 176.504 174.600 -0.095 0.000 1.027 353 S CA 1.518 59.265 58.200 -0.755 0.000 0.991 353 S CB -1.737 60.889 63.200 -0.955 0.000 0.823 353 S HN -0.010 nan 8.310 nan 0.000 0.469 354 V N 1.964 121.794 119.914 -0.140 0.000 2.379 354 V HA -0.010 4.109 4.120 -0.001 0.000 0.245 354 V C 2.435 178.419 176.094 -0.185 0.000 1.044 354 V CA 1.466 63.605 62.300 -0.268 0.000 1.036 354 V CB -0.785 30.829 31.823 -0.348 0.000 0.664 354 V HN 0.440 nan 8.190 nan 0.000 0.453 355 I N 0.904 121.426 120.570 -0.080 0.000 2.286 355 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 355 I C 2.637 178.752 176.117 -0.003 0.000 1.115 355 I CA 1.498 62.769 61.300 -0.049 0.000 1.392 355 I CB -0.516 37.496 38.000 0.021 0.000 1.065 355 I HN 0.278 nan 8.210 nan 0.000 0.418 356 A N 0.707 123.565 122.820 0.064 0.000 1.930 356 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 356 A C 2.427 180.228 177.584 0.362 0.000 1.175 356 A CA 1.777 53.927 52.037 0.188 0.000 0.627 356 A CB -1.281 17.800 19.000 0.135 0.000 0.815 356 A HN 0.457 nan 8.150 nan 0.000 0.443 357 G N -0.538 108.392 108.800 0.217 0.000 2.394 357 G HA2 0.065 4.025 3.960 -0.001 0.000 0.215 357 G HA3 0.065 4.025 3.960 -0.001 0.000 0.215 357 G C 1.758 176.441 174.900 -0.362 0.000 1.165 357 G CA 1.248 46.209 45.100 -0.233 0.000 0.784 357 G HN 0.758 nan 8.290 nan 0.000 0.535 358 A N 1.182 123.843 122.820 -0.264 0.000 1.917 358 A HA 0.163 4.482 4.320 -0.001 0.000 0.219 358 A C 2.756 180.350 177.584 0.016 0.000 1.182 358 A CA 2.495 54.438 52.037 -0.156 0.000 0.633 358 A CB -0.702 18.191 19.000 -0.179 0.000 0.819 358 A HN 0.791 nan 8.150 nan 0.000 0.448 359 A N -1.839 121.024 122.820 0.072 0.000 1.930 359 A HA 0.124 4.443 4.320 -0.001 0.000 0.215 359 A C 2.001 179.704 177.584 0.197 0.000 1.176 359 A CA 1.239 53.330 52.037 0.090 0.000 0.632 359 A CB -0.592 18.452 19.000 0.074 0.000 0.819 359 A HN 0.627 nan 8.150 nan 0.000 0.445 360 F N 0.166 120.263 119.950 0.245 0.000 2.134 360 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 360 F C 2.224 178.229 175.800 0.342 0.000 1.097 360 F CA 2.283 60.525 58.000 0.403 0.000 1.264 360 F CB -0.284 39.098 39.000 0.638 0.000 1.001 360 F HN 0.491 nan 8.300 nan 0.000 0.479 361 H N -0.381 118.877 119.070 0.314 0.000 2.363 361 H HA -0.096 4.459 4.556 -0.001 0.000 0.301 361 H C 2.008 177.406 175.328 0.117 0.000 1.074 361 H CA 1.987 58.174 56.048 0.232 0.000 1.354 361 H CB -0.572 29.244 29.762 0.089 0.000 1.397 361 H HN 0.288 nan 8.280 nan 0.000 0.516 362 L N 0.375 121.563 121.223 -0.058 0.000 2.083 362 L HA 0.007 4.347 4.340 -0.001 0.000 0.209 362 L C 2.291 179.162 176.870 0.003 0.000 1.083 362 L CA 1.974 56.784 54.840 -0.050 0.000 0.752 362 L CB -1.188 40.895 42.059 0.041 0.000 0.899 362 L HN 0.430 nan 8.230 nan 0.000 0.433 363 A N -1.341 121.453 122.820 -0.042 0.000 1.935 363 A HA -0.051 4.268 4.320 -0.001 0.000 0.214 363 A C 2.140 179.664 177.584 -0.101 0.000 1.178 363 A CA 1.161 53.166 52.037 -0.053 0.000 0.640 363 A CB -0.743 18.220 19.000 -0.061 0.000 0.825 363 A HN 0.408 nan 8.150 nan 0.000 0.447 364 L N -1.329 119.779 121.223 -0.192 0.000 2.017 364 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 364 L C 2.291 179.126 176.870 -0.059 0.000 1.073 364 L CA 2.366 57.102 54.840 -0.173 0.000 0.745 364 L CB -0.911 41.023 42.059 -0.207 0.000 0.894 364 L HN 0.531 nan 8.230 nan 0.000 0.432 365 Y N -0.217 119.937 120.300 -0.243 0.000 2.224 365 Y HA -0.229 4.320 4.550 -0.001 0.000 0.289 365 Y C 2.287 178.131 175.900 -0.093 0.000 1.146 365 Y CA 2.248 60.225 58.100 -0.205 0.000 1.182 365 Y CB -0.539 37.682 38.460 -0.399 0.000 0.983 365 Y HN 0.216 nan 8.280 nan 0.000 0.524 366 T N -0.792 113.737 114.554 -0.042 0.000 2.942 366 T HA -0.079 4.270 4.350 -0.001 0.000 0.265 366 T C 1.888 176.542 174.700 -0.077 0.000 1.062 366 T CA 1.451 63.524 62.100 -0.045 0.000 1.139 366 T CB -0.345 68.628 68.868 0.175 0.000 0.883 366 T HN 0.201 nan 8.240 nan 0.000 0.468 367 V N 1.629 121.503 119.914 -0.067 0.000 2.599 367 V HA 0.014 4.133 4.120 -0.001 0.000 0.245 367 V C 2.539 178.584 176.094 -0.082 0.000 1.046 367 V CA 1.727 63.987 62.300 -0.066 0.000 1.065 367 V CB -0.467 31.317 31.823 -0.065 0.000 0.703 367 V HN 0.683 nan 8.190 nan 0.000 0.464 368 T N -4.514 109.985 114.554 -0.092 0.000 2.986 368 T HA 0.379 4.728 4.350 -0.001 0.000 0.264 368 T C 1.525 176.173 174.700 -0.086 0.000 0.964 368 T CA 0.966 63.022 62.100 -0.073 0.000 0.895 368 T CB 1.010 69.854 68.868 -0.041 0.000 1.163 368 T HN 0.910 nan 8.240 nan 0.000 0.517 369 G N 1.468 110.176 108.800 -0.155 0.000 2.184 369 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 369 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 369 G C 0.079 175.006 174.900 0.046 0.000 0.975 369 G CA 0.455 45.446 45.100 -0.182 0.000 0.642 369 G HN 0.696 nan 8.290 nan 0.000 0.536 370 Q N -0.324 119.517 119.800 0.069 0.000 2.370 370 Q HA 0.616 4.955 4.340 -0.001 0.000 0.186 370 Q C 0.248 176.401 176.000 0.256 0.000 1.093 370 Q CA 0.546 56.436 55.803 0.145 0.000 1.142 370 Q CB 0.959 29.761 28.738 0.106 0.000 1.175 370 Q HN 0.304 nan 8.270 nan 0.000 0.625 371 S N -1.247 114.635 115.700 0.302 0.000 2.627 371 S HA 0.237 4.706 4.470 -0.001 0.000 0.283 371 S C -1.725 173.198 174.600 0.538 0.000 1.127 371 S CA -0.752 57.739 58.200 0.485 0.000 0.863 371 S CB 0.744 64.162 63.200 0.362 0.000 1.121 371 S HN 0.638 nan 8.310 nan 0.000 0.479 372 W N 4.900 126.446 121.300 0.409 0.000 2.611 372 W HA 0.139 4.798 4.660 -0.001 0.000 0.346 372 W C -2.703 173.900 176.519 0.140 0.000 1.365 372 W CA -0.887 56.615 57.345 0.261 0.000 1.313 372 W CB 0.074 29.555 29.460 0.036 0.000 1.351 372 W HN 0.436 nan 8.180 nan 0.000 0.576 373 P HA 0.013 nan 4.420 nan 0.000 0.274 373 P C 0.247 177.354 177.300 -0.321 0.000 1.231 373 P CA 0.226 63.245 63.100 -0.135 0.000 0.790 373 P CB 0.873 32.529 31.700 -0.074 0.000 0.951 374 E N 0.664 120.766 120.200 -0.162 0.000 2.204 374 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 374 E C 1.597 178.082 176.600 -0.192 0.000 0.989 374 E CA 1.264 57.572 56.400 -0.154 0.000 0.824 374 E CB -0.370 29.290 29.700 -0.067 0.000 0.756 374 E HN 0.358 nan 8.360 nan 0.000 0.477 375 S N 0.384 115.986 115.700 -0.163 0.000 2.378 375 S HA -0.244 4.225 4.470 -0.001 0.000 0.229 375 S C 1.826 176.252 174.600 -0.290 0.000 1.052 375 S CA 1.456 59.584 58.200 -0.120 0.000 1.084 375 S CB -0.401 62.807 63.200 0.014 0.000 0.950 375 S HN 0.278 nan 8.310 nan 0.000 0.440 376 L N 0.324 121.183 121.223 -0.606 0.000 2.446 376 L HA 0.215 4.554 4.340 -0.001 0.000 0.219 376 L C 2.034 178.447 176.870 -0.761 0.000 1.116 376 L CA 0.257 54.531 54.840 -0.944 0.000 0.844 376 L CB -0.394 40.650 42.059 -1.691 0.000 0.970 376 L HN 0.247 nan 8.230 nan 0.000 0.457 377 I N -0.262 119.950 120.570 -0.596 0.000 2.286 377 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 377 I C 2.574 178.609 176.117 -0.137 0.000 1.115 377 I CA 1.411 62.589 61.300 -0.203 0.000 1.392 377 I CB -0.162 37.789 38.000 -0.082 0.000 1.065 377 I HN 0.204 nan 8.210 nan 0.000 0.418 378 R N 0.187 120.587 120.500 -0.167 0.000 2.090 378 R HA -0.026 4.313 4.340 -0.001 0.000 0.219 378 R C 2.343 178.562 176.300 -0.135 0.000 1.100 378 R CA 0.508 56.543 56.100 -0.109 0.000 0.991 378 R CB -0.164 30.091 30.300 -0.075 0.000 0.893 378 R HN 0.150 nan 8.270 nan 0.000 0.443 379 K N 0.353 120.629 120.400 -0.206 0.000 2.015 379 K HA -0.188 4.131 4.320 -0.001 0.000 0.216 379 K C 1.903 178.304 176.600 -0.331 0.000 1.052 379 K CA 2.346 58.466 56.287 -0.278 0.000 0.937 379 K CB -0.121 32.102 32.500 -0.463 0.000 0.719 379 K HN 0.327 nan 8.250 nan 0.000 0.446 380 T N -4.094 110.252 114.554 -0.347 0.000 3.051 380 T HA 0.150 4.500 4.350 -0.001 0.000 0.255 380 T C 1.326 175.769 174.700 -0.428 0.000 1.085 380 T CA 0.848 62.740 62.100 -0.346 0.000 1.109 380 T CB 0.378 69.072 68.868 -0.290 0.000 0.921 380 T HN 0.415 nan 8.240 nan 0.000 0.488 381 G N 0.738 109.411 108.800 -0.212 0.000 2.148 381 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 381 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 381 G C -0.317 174.600 174.900 0.029 0.000 0.981 381 G CA 0.102 45.142 45.100 -0.099 0.000 0.670 381 G HN 0.582 nan 8.290 nan 0.000 0.528 382 Y N 1.773 122.149 120.300 0.126 0.000 2.326 382 Y HA 0.574 5.124 4.550 -0.001 0.000 0.337 382 Y C 1.265 177.295 175.900 0.216 0.000 1.023 382 Y CA -0.935 57.247 58.100 0.138 0.000 1.143 382 Y CB 1.071 39.614 38.460 0.139 0.000 1.183 382 Y HN 0.305 nan 8.280 nan 0.000 0.485 383 T N 0.111 114.826 114.554 0.268 0.000 2.899 383 T HA 0.204 4.554 4.350 -0.001 0.000 0.284 383 T C 1.118 175.873 174.700 0.092 0.000 1.004 383 T CA -0.805 61.409 62.100 0.190 0.000 1.043 383 T CB 1.062 69.987 68.868 0.095 0.000 1.013 383 T HN 0.536 nan 8.240 nan 0.000 0.518 384 L N 0.875 122.153 121.223 0.092 0.000 2.081 384 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 384 L C 2.454 179.218 176.870 -0.176 0.000 1.080 384 L CA 2.262 57.026 54.840 -0.127 0.000 0.754 384 L CB -1.191 40.807 42.059 -0.101 0.000 0.893 384 L HN 0.985 nan 8.230 nan 0.000 0.433 385 E N -0.933 119.215 120.200 -0.087 0.000 2.208 385 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 385 E C 2.177 178.717 176.600 -0.101 0.000 0.988 385 E CA 1.088 57.436 56.400 -0.087 0.000 0.828 385 E CB -0.253 29.421 29.700 -0.044 0.000 0.763 385 E HN 0.646 nan 8.360 nan 0.000 0.478 386 S N -0.324 115.322 115.700 -0.091 0.000 2.481 386 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 386 S C 1.804 176.270 174.600 -0.223 0.000 0.996 386 S CA 0.453 58.587 58.200 -0.111 0.000 0.942 386 S CB -0.239 62.932 63.200 -0.048 0.000 0.768 386 S HN 0.358 nan 8.310 nan 0.000 0.520 387 L N 0.801 121.849 121.223 -0.292 0.000 2.509 387 L HA 0.209 4.548 4.340 -0.001 0.000 0.222 387 L C 2.649 179.320 176.870 -0.332 0.000 1.123 387 L CA 0.578 55.172 54.840 -0.410 0.000 0.856 387 L CB -0.255 41.463 42.059 -0.568 0.000 0.985 387 L HN 0.395 nan 8.230 nan 0.000 0.456 388 K N 1.045 121.301 120.400 -0.240 0.000 2.103 388 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 388 K C -0.664 175.842 176.600 -0.157 0.000 1.052 388 K CA 0.843 57.017 56.287 -0.189 0.000 0.945 388 K CB -0.525 31.890 32.500 -0.141 0.000 0.722 388 K HN 0.156 nan 8.250 nan 0.000 0.443 389 P HA -0.141 nan 4.420 nan 0.000 0.214 389 P C 1.685 178.877 177.300 -0.179 0.000 1.163 389 P CA 1.077 64.128 63.100 -0.081 0.000 0.883 389 P CB -0.212 31.494 31.700 0.011 0.000 0.788 390 C N -1.031 117.969 119.300 -0.500 0.000 2.425 390 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 390 C C 2.517 177.299 174.990 -0.347 0.000 1.280 390 C CA 0.472 58.946 59.018 -0.907 0.000 1.744 390 C CB -2.045 24.993 27.740 -1.171 0.000 1.989 390 C HN 0.090 nan 8.230 nan 0.000 0.491 391 L N 0.625 121.700 121.223 -0.247 0.000 2.056 391 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 391 L C 2.349 179.217 176.870 -0.002 0.000 1.078 391 L CA 2.054 56.828 54.840 -0.110 0.000 0.749 391 L CB -0.821 41.154 42.059 -0.140 0.000 0.901 391 L HN 0.316 nan 8.230 nan 0.000 0.433 392 M N -0.911 118.679 119.600 -0.017 0.000 2.117 392 M HA -0.196 4.283 4.480 -0.001 0.000 0.262 392 M C 1.822 178.184 176.300 0.103 0.000 1.065 392 M CA 1.687 57.026 55.300 0.064 0.000 1.114 392 M CB -0.404 32.213 32.600 0.028 0.000 1.361 392 M HN 0.205 nan 8.290 nan 0.000 0.408 393 D N 0.176 120.607 120.400 0.050 0.000 2.117 393 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 393 D C 1.822 178.232 176.300 0.183 0.000 0.987 393 D CA 1.187 55.220 54.000 0.055 0.000 0.829 393 D CB -0.196 40.587 40.800 -0.028 0.000 0.961 393 D HN 0.189 nan 8.370 nan 0.000 0.460 394 L N 0.359 121.720 121.223 0.230 0.000 2.275 394 L HA -0.107 4.233 4.340 -0.001 0.000 0.215 394 L C 2.066 179.083 176.870 0.245 0.000 1.119 394 L CA 1.458 56.451 54.840 0.256 0.000 0.790 394 L CB -0.486 41.649 42.059 0.126 0.000 0.919 394 L HN 0.198 nan 8.230 nan 0.000 0.443 395 H N -1.954 117.195 119.070 0.131 0.000 2.372 395 H HA -0.079 4.476 4.556 -0.001 0.000 0.301 395 H C 1.799 177.222 175.328 0.158 0.000 1.065 395 H CA 0.807 56.952 56.048 0.161 0.000 1.364 395 H CB 0.575 30.398 29.762 0.102 0.000 1.406 395 H HN 0.291 nan 8.280 nan 0.000 0.521 396 Q N 0.144 119.964 119.800 0.034 0.000 2.084 396 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 396 Q C 2.287 178.315 176.000 0.046 0.000 0.978 396 Q CA 1.544 57.329 55.803 -0.030 0.000 0.844 396 Q CB -0.658 28.089 28.738 0.014 0.000 0.898 396 Q HN 0.439 nan 8.270 nan 0.000 0.426 397 T N 0.579 115.217 114.554 0.141 0.000 2.821 397 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 397 T C 1.474 176.281 174.700 0.178 0.000 1.046 397 T CA 0.998 63.204 62.100 0.176 0.000 1.139 397 T CB -0.298 68.717 68.868 0.246 0.000 0.871 397 T HN 0.246 nan 8.240 nan 0.000 0.454 398 Y N 1.824 122.133 120.300 0.015 0.000 2.163 398 Y HA 0.024 4.574 4.550 -0.001 0.000 0.288 398 Y C 1.983 177.900 175.900 0.027 0.000 1.136 398 Y CA 0.642 58.759 58.100 0.028 0.000 1.147 398 Y CB -0.849 37.660 38.460 0.081 0.000 0.987 398 Y HN 0.167 nan 8.280 nan 0.000 0.509 399 L N -0.243 120.977 121.223 -0.005 0.000 2.046 399 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 399 L C 2.074 178.930 176.870 -0.023 0.000 1.077 399 L CA 1.766 56.532 54.840 -0.122 0.000 0.747 399 L CB -0.449 41.478 42.059 -0.219 0.000 0.896 399 L HN 0.010 nan 8.230 nan 0.000 0.432 400 K N -0.147 120.274 120.400 0.034 0.000 2.487 400 K HA 0.089 4.408 4.320 -0.001 0.000 0.192 400 K C 2.021 178.700 176.600 0.130 0.000 1.027 400 K CA 0.544 56.872 56.287 0.068 0.000 1.054 400 K CB 0.010 32.553 32.500 0.072 0.000 0.824 400 K HN 0.222 nan 8.250 nan 0.000 0.510 401 A N 2.257 125.168 122.820 0.153 0.000 1.902 401 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 401 A C -0.585 177.102 177.584 0.172 0.000 1.181 401 A CA 1.111 53.255 52.037 0.178 0.000 0.623 401 A CB -1.274 17.861 19.000 0.225 0.000 0.818 401 A HN 0.149 nan 8.150 nan 0.000 0.443 402 P HA -0.122 nan 4.420 nan 0.000 0.219 402 P C 0.957 178.321 177.300 0.105 0.000 1.146 402 P CA 1.236 64.402 63.100 0.111 0.000 0.808 402 P CB -0.020 31.724 31.700 0.074 0.000 0.779 403 Q N -2.549 117.313 119.800 0.103 0.000 2.360 403 Q HA 0.052 4.391 4.340 -0.001 0.000 0.202 403 Q C 0.307 176.367 176.000 0.100 0.000 0.915 403 Q CA 0.043 55.893 55.803 0.079 0.000 0.943 403 Q CB -0.779 27.986 28.738 0.045 0.000 1.064 403 Q HN 0.440 nan 8.270 nan 0.000 0.511 404 H N -1.054 118.043 119.070 0.045 0.000 2.683 404 H HA 0.320 4.875 4.556 -0.001 0.000 0.339 404 H C 1.049 176.404 175.328 0.046 0.000 1.081 404 H CA 0.168 56.243 56.048 0.045 0.000 1.432 404 H CB 1.259 31.052 29.762 0.051 0.000 1.462 404 H HN 0.192 nan 8.280 nan 0.000 0.557 405 A N 3.800 126.682 122.820 0.104 0.000 1.883 405 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 405 A C 0.913 178.622 177.584 0.209 0.000 1.186 405 A CA 1.225 53.332 52.037 0.116 0.000 0.624 405 A CB -0.252 18.767 19.000 0.031 0.000 0.822 405 A HN 0.762 nan 8.150 nan 0.000 0.444 406 Q N -0.619 119.414 119.800 0.389 0.000 2.261 406 Q HA 0.467 4.806 4.340 -0.001 0.000 0.252 406 Q C 0.066 176.143 176.000 0.129 0.000 0.915 406 Q CA 0.221 56.163 55.803 0.232 0.000 0.915 406 Q CB 1.170 30.027 28.738 0.198 0.000 1.204 406 Q HN 0.429 nan 8.270 nan 0.000 0.421 407 Q N 0.405 120.262 119.800 0.095 0.000 1.985 407 Q HA 0.166 4.506 4.340 -0.001 0.000 0.199 407 Q C 0.416 176.472 176.000 0.093 0.000 0.776 407 Q CA 0.060 55.916 55.803 0.089 0.000 0.988 407 Q CB 0.871 29.671 28.738 0.103 0.000 1.224 407 Q HN 0.561 nan 8.270 nan 0.000 0.432 408 S N 0.731 116.482 115.700 0.085 0.000 2.383 408 S HA -0.013 4.456 4.470 -0.001 0.000 0.227 408 S C 1.891 176.560 174.600 0.114 0.000 1.026 408 S CA 0.878 59.132 58.200 0.090 0.000 0.981 408 S CB 0.061 63.309 63.200 0.081 0.000 0.818 408 S HN 0.324 nan 8.310 nan 0.000 0.472 409 I N 1.128 121.767 120.570 0.115 0.000 2.202 409 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 409 I C 2.632 178.965 176.117 0.361 0.000 1.091 409 I CA 1.080 62.507 61.300 0.210 0.000 1.368 409 I CB -0.273 37.773 38.000 0.078 0.000 1.058 409 I HN 0.146 nan 8.210 nan 0.000 0.410 410 R N 0.531 121.218 120.500 0.312 0.000 2.103 410 R HA -0.188 4.151 4.340 -0.001 0.000 0.242 410 R C 2.155 178.556 176.300 0.168 0.000 1.142 410 R CA 1.301 57.570 56.100 0.281 0.000 0.960 410 R CB -0.313 30.115 30.300 0.213 0.000 0.858 410 R HN 0.328 nan 8.270 nan 0.000 0.439 411 E N 0.521 120.806 120.200 0.141 0.000 2.204 411 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 411 E C 1.693 178.351 176.600 0.097 0.000 0.990 411 E CA 0.926 57.385 56.400 0.099 0.000 0.821 411 E CB -0.010 29.739 29.700 0.081 0.000 0.750 411 E HN 0.312 nan 8.360 nan 0.000 0.477 412 K N -0.361 120.120 120.400 0.135 0.000 2.044 412 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 412 K C 1.130 177.738 176.600 0.013 0.000 1.049 412 K CA 0.821 57.149 56.287 0.069 0.000 0.945 412 K CB 0.005 32.546 32.500 0.068 0.000 0.724 412 K HN 0.074 nan 8.250 nan 0.000 0.440 413 Y N 0.654 120.926 120.300 -0.046 0.000 2.470 413 Y HA 0.143 4.692 4.550 -0.001 0.000 0.284 413 Y C 1.585 177.436 175.900 -0.080 0.000 1.188 413 Y CA 0.213 58.222 58.100 -0.151 0.000 1.269 413 Y CB 0.473 38.694 38.460 -0.398 0.000 1.094 413 Y HN -0.006 nan 8.280 nan 0.000 0.518 414 K N 0.257 120.705 120.400 0.081 0.000 2.305 414 K HA -0.042 4.277 4.320 -0.001 0.000 0.199 414 K C 0.724 177.356 176.600 0.053 0.000 1.047 414 K CA 0.015 56.329 56.287 0.046 0.000 0.976 414 K CB 0.118 32.643 32.500 0.041 0.000 0.765 414 K HN 0.209 nan 8.250 nan 0.000 0.474 415 N N 0.338 119.085 118.700 0.077 0.000 2.441 415 N HA -0.076 4.664 4.740 -0.001 0.000 0.251 415 N C 0.721 176.233 175.510 0.003 0.000 1.242 415 N CA 0.269 53.340 53.050 0.035 0.000 0.898 415 N CB 1.104 39.611 38.487 0.033 0.000 1.100 415 N HN 0.134 nan 8.380 nan 0.000 0.443 416 S N 2.444 118.108 115.700 -0.061 0.000 2.507 416 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 416 S C 1.602 176.049 174.600 -0.255 0.000 0.988 416 S CA 0.528 58.659 58.200 -0.115 0.000 0.944 416 S CB 0.028 63.172 63.200 -0.093 0.000 0.762 416 S HN 0.609 nan 8.310 nan 0.000 0.526 417 K N 0.206 120.428 120.400 -0.297 0.000 2.160 417 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 417 K C 0.290 176.477 176.600 -0.689 0.000 1.047 417 K CA 1.355 57.328 56.287 -0.522 0.000 0.930 417 K CB -0.173 31.930 32.500 -0.662 0.000 0.720 417 K HN 0.588 nan 8.250 nan 0.000 0.450 418 Y N -0.412 119.735 120.300 -0.254 0.000 2.636 418 Y HA 0.164 4.713 4.550 -0.001 0.000 0.260 418 Y C -0.277 175.596 175.900 -0.044 0.000 1.177 418 Y CA -0.404 57.614 58.100 -0.137 0.000 1.209 418 Y CB 0.187 38.624 38.460 -0.037 0.000 1.166 418 Y HN 0.143 nan 8.280 nan 0.000 0.531 419 H N -1.863 117.261 119.070 0.090 0.000 2.899 419 H HA -0.162 4.394 4.556 -0.001 0.000 0.282 419 H C 1.485 176.843 175.328 0.051 0.000 1.198 419 H CA 0.572 56.653 56.048 0.054 0.000 1.140 419 H CB -1.642 28.148 29.762 0.047 0.000 1.317 419 H HN 0.556 nan 8.280 nan 0.000 0.375 420 G N 1.049 109.916 108.800 0.111 0.000 2.158 420 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.257 420 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.257 420 G C 1.245 176.172 174.900 0.046 0.000 0.811 420 G CA 1.034 46.176 45.100 0.070 0.000 1.178 420 G HN 0.796 nan 8.290 nan 0.000 0.389 421 V N -0.767 119.177 119.914 0.049 0.000 2.970 421 V HA 0.002 4.121 4.120 -0.001 0.000 0.260 421 V C 2.441 178.430 176.094 -0.175 0.000 1.100 421 V CA 2.050 64.338 62.300 -0.020 0.000 1.122 421 V CB 0.027 31.856 31.823 0.010 0.000 0.721 421 V HN 1.069 nan 8.190 nan 0.000 0.483 422 S N -0.310 115.196 115.700 -0.323 0.000 2.603 422 S HA 0.198 4.667 4.470 -0.001 0.000 0.220 422 S C 1.521 176.041 174.600 -0.132 0.000 0.967 422 S CA 0.425 58.338 58.200 -0.478 0.000 0.920 422 S CB -0.440 62.342 63.200 -0.697 0.000 0.773 422 S HN 0.614 nan 8.310 nan 0.000 0.529 423 L N 0.180 121.366 121.223 -0.062 0.000 2.022 423 L HA 0.189 4.529 4.340 -0.001 0.000 0.204 423 L C 0.530 177.402 176.870 0.004 0.000 1.076 423 L CA -0.101 54.732 54.840 -0.013 0.000 0.749 423 L CB -0.959 41.099 42.059 -0.001 0.000 0.903 423 L HN 0.256 nan 8.230 nan 0.000 0.439 424 L N 1.648 122.880 121.223 0.014 0.000 3.174 424 L HA -0.240 4.100 4.340 -0.001 0.000 0.362 424 L C 0.329 177.212 176.870 0.021 0.000 1.188 424 L CA 0.973 55.831 54.840 0.030 0.000 0.810 424 L CB -1.128 40.972 42.059 0.067 0.000 1.129 424 L HN 0.246 nan 8.230 nan 0.000 0.615 425 N N 5.010 123.701 118.700 -0.016 0.000 2.422 425 N HA 0.326 5.065 4.740 -0.001 0.000 0.264 425 N C -2.306 173.132 175.510 -0.121 0.000 1.063 425 N CA -1.221 51.789 53.050 -0.067 0.000 0.959 425 N CB 0.759 39.215 38.487 -0.052 0.000 1.087 425 N HN 0.368 nan 8.380 nan 0.000 0.483 426 P HA 0.088 nan 4.420 nan 0.000 0.266 426 P C -2.727 174.494 177.300 -0.132 0.000 1.195 426 P CA -0.902 61.917 63.100 -0.467 0.000 0.768 426 P CB -0.022 31.098 31.700 -0.965 0.000 0.838 427 P HA 0.110 nan 4.420 nan 0.000 0.281 427 P C 0.775 178.210 177.300 0.225 0.000 1.252 427 P CA -0.148 63.009 63.100 0.096 0.000 0.778 427 P CB 0.710 32.482 31.700 0.120 0.000 0.895 428 E N 1.285 121.571 120.200 0.144 0.000 2.418 428 E HA -0.042 4.307 4.350 -0.001 0.000 0.197 428 E C 0.072 176.837 176.600 0.276 0.000 1.026 428 E CA 0.383 56.881 56.400 0.164 0.000 0.862 428 E CB 0.070 29.813 29.700 0.072 0.000 0.799 428 E HN 0.357 nan 8.360 nan 0.000 0.518 429 T N -0.574 114.125 114.554 0.242 0.000 2.903 429 T HA 0.379 4.728 4.350 -0.001 0.000 0.299 429 T C 0.193 174.923 174.700 0.051 0.000 1.093 429 T CA -0.788 61.409 62.100 0.162 0.000 1.002 429 T CB 1.658 70.598 68.868 0.120 0.000 1.127 429 T HN 0.124 nan 8.240 nan 0.000 0.488 430 L N 2.768 123.890 121.223 -0.168 0.000 2.529 430 L HA 0.383 4.722 4.340 -0.001 0.000 0.223 430 L C 1.151 177.814 176.870 -0.344 0.000 1.113 430 L CA 0.222 54.814 54.840 -0.413 0.000 0.861 430 L CB -0.286 41.506 42.059 -0.445 0.000 1.012 430 L HN 0.859 nan 8.230 nan 0.000 0.461 431 N N 0.861 119.522 118.700 -0.066 0.000 2.725 431 N HA -0.188 4.552 4.740 -0.001 0.000 0.251 431 N C -0.221 175.260 175.510 -0.049 0.000 1.031 431 N CA -0.250 52.801 53.050 0.002 0.000 0.720 431 N CB -0.346 38.213 38.487 0.121 0.000 0.930 431 N HN 0.038 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.181 121.223 -0.069 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 432 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502