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 2wma_1_D 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 0.000 176.163 176.094 0.114 0.000 1.182 175 V CA 0.000 62.360 62.300 0.101 0.000 1.235 175 V CB 0.000 31.903 31.823 0.133 0.000 1.184 176 P HA 0.172 nan 4.420 nan 0.000 0.197 176 P C 0.803 177.933 177.300 -0.283 0.000 1.115 176 P CA 0.766 63.577 63.100 -0.481 0.000 0.896 176 P CB 0.021 31.505 31.700 -0.361 0.000 0.737 177 D N -0.548 119.725 120.400 -0.211 0.000 2.430 177 D HA -0.180 4.459 4.640 -0.001 0.000 0.260 177 D C -0.121 175.953 176.300 -0.377 0.000 1.244 177 D CA 0.512 54.360 54.000 -0.253 0.000 0.986 177 D CB -0.814 39.820 40.800 -0.276 0.000 0.925 177 D HN 0.318 nan 8.370 nan 0.000 0.506 178 Y N -1.587 118.767 120.300 0.089 0.000 2.527 178 Y HA 0.140 4.690 4.550 -0.001 0.000 0.247 178 Y C 1.581 177.606 175.900 0.208 0.000 1.138 178 Y CA -0.595 57.578 58.100 0.121 0.000 1.228 178 Y CB 0.029 38.542 38.460 0.089 0.000 1.252 178 Y HN 0.031 nan 8.280 nan 0.000 0.531 179 H N 0.644 119.804 119.070 0.151 0.000 2.357 179 H HA -0.156 4.400 4.556 -0.001 0.000 0.296 179 H C 1.713 177.134 175.328 0.154 0.000 1.108 179 H CA 2.055 58.181 56.048 0.130 0.000 1.273 179 H CB 0.225 30.046 29.762 0.098 0.000 1.367 179 H HN 0.223 nan 8.280 nan 0.000 0.498 180 E N 0.070 120.429 120.200 0.264 0.000 2.060 180 E HA -0.073 4.277 4.350 -0.001 0.000 0.189 180 E C 1.833 178.577 176.600 0.241 0.000 0.974 180 E CA 1.129 57.660 56.400 0.220 0.000 0.808 180 E CB -0.240 29.548 29.700 0.147 0.000 0.768 180 E HN 0.699 nan 8.360 nan 0.000 0.453 181 D N 0.372 120.898 120.400 0.210 0.000 2.269 181 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 181 D C 2.008 178.446 176.300 0.230 0.000 0.963 181 D CA 0.423 54.545 54.000 0.204 0.000 0.864 181 D CB -0.471 40.429 40.800 0.167 0.000 0.936 181 D HN 0.196 nan 8.370 nan 0.000 0.505 182 I N 0.142 120.850 120.570 0.230 0.000 2.202 182 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 182 I C 2.489 178.726 176.117 0.199 0.000 1.091 182 I CA 1.191 62.610 61.300 0.199 0.000 1.368 182 I CB -0.231 37.850 38.000 0.135 0.000 1.058 182 I HN 0.060 nan 8.210 nan 0.000 0.410 183 H N 0.723 119.869 119.070 0.126 0.000 2.293 183 H HA -0.203 4.352 4.556 -0.001 0.000 0.300 183 H C 2.388 177.839 175.328 0.205 0.000 1.082 183 H CA 2.548 58.682 56.048 0.143 0.000 1.308 183 H CB -0.121 29.743 29.762 0.170 0.000 1.375 183 H HN 0.345 nan 8.280 nan 0.000 0.495 184 T N -2.001 112.736 114.554 0.305 0.000 2.995 184 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 184 T C 1.918 176.719 174.700 0.170 0.000 1.091 184 T CA 1.117 63.353 62.100 0.225 0.000 1.128 184 T CB -0.735 68.273 68.868 0.233 0.000 0.891 184 T HN 0.484 nan 8.240 nan 0.000 0.492 185 Y N 1.935 122.277 120.300 0.069 0.000 2.163 185 Y HA 0.186 4.735 4.550 -0.001 0.000 0.288 185 Y C 1.998 177.910 175.900 0.021 0.000 1.136 185 Y CA 0.903 59.028 58.100 0.042 0.000 1.147 185 Y CB -0.503 37.977 38.460 0.034 0.000 0.987 185 Y HN 0.183 nan 8.280 nan 0.000 0.509 186 L N -0.296 120.839 121.223 -0.146 0.000 2.131 186 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 186 L C 2.605 179.468 176.870 -0.011 0.000 1.092 186 L CA 0.854 55.549 54.840 -0.242 0.000 0.759 186 L CB -0.532 41.271 42.059 -0.426 0.000 0.903 186 L HN 0.080 nan 8.230 nan 0.000 0.435 187 R N 0.882 121.419 120.500 0.061 0.000 2.083 187 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 187 R C 2.066 178.376 176.300 0.015 0.000 1.137 187 R CA 1.964 58.114 56.100 0.084 0.000 0.951 187 R CB -0.622 29.691 30.300 0.023 0.000 0.851 187 R HN 0.635 nan 8.270 nan 0.000 0.434 188 E N -0.541 119.632 120.200 -0.046 0.000 2.435 188 E HA -0.052 4.298 4.350 -0.001 0.000 0.195 188 E C 1.554 178.077 176.600 -0.127 0.000 1.029 188 E CA 0.388 56.756 56.400 -0.054 0.000 0.865 188 E CB 0.081 29.774 29.700 -0.011 0.000 0.833 188 E HN 0.045 nan 8.360 nan 0.000 0.510 189 M N 1.689 121.138 119.600 -0.251 0.000 2.287 189 M HA -0.054 4.426 4.480 -0.001 0.000 0.266 189 M C 2.124 178.367 176.300 -0.094 0.000 1.079 189 M CA 1.455 56.598 55.300 -0.261 0.000 1.146 189 M CB -0.535 31.783 32.600 -0.469 0.000 1.374 189 M HN 0.357 nan 8.290 nan 0.000 0.435 190 E N -0.343 119.844 120.200 -0.020 0.000 2.338 190 E HA -0.087 4.262 4.350 -0.001 0.000 0.197 190 E C 1.664 178.286 176.600 0.037 0.000 1.007 190 E CA 0.971 57.403 56.400 0.053 0.000 0.849 190 E CB -0.294 29.501 29.700 0.158 0.000 0.774 190 E HN 0.231 nan 8.360 nan 0.000 0.506 191 V N 1.330 121.253 119.914 0.016 0.000 2.446 191 V HA -0.141 3.979 4.120 -0.001 0.000 0.244 191 V C 2.207 178.308 176.094 0.011 0.000 1.039 191 V CA 1.694 64.005 62.300 0.018 0.000 1.045 191 V CB -0.249 31.584 31.823 0.017 0.000 0.681 191 V HN 0.221 nan 8.190 nan 0.000 0.459 192 K N -0.672 119.727 120.400 -0.002 0.000 2.103 192 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 192 K C 1.941 178.545 176.600 0.007 0.000 1.052 192 K CA 1.584 57.872 56.287 0.001 0.000 0.945 192 K CB -0.309 32.188 32.500 -0.006 0.000 0.722 192 K HN 0.413 nan 8.250 nan 0.000 0.443 193 C N 1.449 120.753 119.300 0.008 0.000 2.626 193 C HA 0.094 4.553 4.460 -0.001 0.000 0.266 193 C C 1.030 176.042 174.990 0.036 0.000 1.317 193 C CA -0.640 58.390 59.018 0.020 0.000 1.716 193 C CB -0.966 26.784 27.740 0.017 0.000 1.819 193 C HN 0.297 nan 8.230 nan 0.000 0.578 194 K N 2.713 123.135 120.400 0.037 0.000 2.368 194 K HA 0.178 4.498 4.320 -0.001 0.000 0.282 194 K C -1.994 174.637 176.600 0.052 0.000 1.035 194 K CA -0.829 55.488 56.287 0.050 0.000 0.973 194 K CB 0.626 33.152 32.500 0.043 0.000 0.957 194 K HN 0.146 nan 8.250 nan 0.000 0.474 195 P HA 0.063 nan 4.420 nan 0.000 0.275 195 P C -1.175 176.195 177.300 0.118 0.000 1.266 195 P CA -0.307 62.850 63.100 0.096 0.000 0.793 195 P CB 0.515 32.313 31.700 0.163 0.000 1.074 196 K N 0.244 120.734 120.400 0.149 0.000 2.402 196 K HA 0.045 4.365 4.320 -0.001 0.000 0.285 196 K C 1.284 177.977 176.600 0.156 0.000 1.054 196 K CA -0.143 56.228 56.287 0.141 0.000 1.001 196 K CB 0.282 32.867 32.500 0.142 0.000 0.946 196 K HN 0.132 nan 8.250 nan 0.000 0.473 197 V N 3.848 123.791 119.914 0.049 0.000 2.380 197 V HA -0.201 3.919 4.120 -0.001 0.000 0.251 197 V C 1.584 177.636 176.094 -0.071 0.000 1.063 197 V CA 2.655 64.942 62.300 -0.023 0.000 1.055 197 V CB -0.368 31.416 31.823 -0.064 0.000 0.657 197 V HN 1.016 nan 8.190 nan 0.000 0.455 198 G N -1.481 107.298 108.800 -0.035 0.000 2.683 198 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.213 198 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.213 198 G C 1.292 176.148 174.900 -0.073 0.000 1.142 198 G CA 0.623 45.685 45.100 -0.062 0.000 0.793 198 G HN 0.780 nan 8.290 nan 0.000 0.534 199 Y N 0.933 121.225 120.300 -0.014 0.000 2.136 199 Y HA -0.384 4.166 4.550 -0.001 0.000 0.271 199 Y C 2.292 178.190 175.900 -0.003 0.000 1.252 199 Y CA 1.998 60.093 58.100 -0.008 0.000 1.117 199 Y CB -0.886 37.574 38.460 -0.001 0.000 0.932 199 Y HN 0.205 nan 8.280 nan 0.000 0.512 200 M N 0.991 120.452 119.600 -0.232 0.000 2.149 200 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 200 M C 1.940 178.232 176.300 -0.014 0.000 1.064 200 M CA 1.918 57.162 55.300 -0.093 0.000 1.102 200 M CB -0.472 31.980 32.600 -0.247 0.000 1.369 200 M HN 0.380 nan 8.290 nan 0.000 0.408 201 K N -0.714 119.662 120.400 -0.040 0.000 2.218 201 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 201 K C 1.683 178.290 176.600 0.012 0.000 1.046 201 K CA 1.300 57.577 56.287 -0.017 0.000 0.933 201 K CB -0.168 32.315 32.500 -0.029 0.000 0.728 201 K HN 0.365 nan 8.250 nan 0.000 0.454 202 K N 0.206 120.631 120.400 0.040 0.000 2.393 202 K HA 0.052 4.372 4.320 -0.001 0.000 0.193 202 K C 0.119 176.749 176.600 0.050 0.000 1.026 202 K CA 0.152 56.464 56.287 0.043 0.000 1.064 202 K CB 0.535 33.064 32.500 0.048 0.000 0.833 202 K HN 0.042 nan 8.250 nan 0.000 0.521 203 Q N 0.924 120.767 119.800 0.072 0.000 2.406 203 Q HA 0.110 4.449 4.340 -0.001 0.000 0.242 203 Q C -2.109 173.921 176.000 0.048 0.000 1.036 203 Q CA -1.649 54.199 55.803 0.075 0.000 0.904 203 Q CB 1.344 30.158 28.738 0.128 0.000 1.244 203 Q HN 0.028 nan 8.270 nan 0.000 0.478 204 P HA -0.108 nan 4.420 nan 0.000 0.220 204 P C 0.616 177.931 177.300 0.025 0.000 1.148 204 P CA 1.036 64.150 63.100 0.024 0.000 0.803 204 P CB 0.541 32.251 31.700 0.017 0.000 0.782 205 D N -0.937 119.484 120.400 0.034 0.000 2.454 205 D HA 0.100 4.739 4.640 -0.001 0.000 0.214 205 D C 0.717 177.041 176.300 0.040 0.000 1.088 205 D CA 0.115 54.134 54.000 0.033 0.000 0.855 205 D CB 0.801 41.621 40.800 0.034 0.000 1.025 205 D HN 0.183 nan 8.370 nan 0.000 0.502 206 I N -0.915 119.687 120.570 0.053 0.000 2.846 206 I HA 0.547 4.717 4.170 -0.001 0.000 0.307 206 I C -0.354 175.796 176.117 0.056 0.000 1.053 206 I CA -0.696 60.641 61.300 0.063 0.000 1.050 206 I CB 2.298 40.352 38.000 0.090 0.000 1.239 206 I HN -0.263 nan 8.210 nan 0.000 0.439 207 T N -0.766 113.817 114.554 0.048 0.000 2.901 207 T HA 0.383 4.732 4.350 -0.001 0.000 0.293 207 T C 0.433 175.145 174.700 0.020 0.000 1.084 207 T CA -0.746 61.368 62.100 0.023 0.000 1.008 207 T CB 1.446 70.324 68.868 0.017 0.000 1.170 207 T HN 0.612 nan 8.240 nan 0.000 0.509 208 N N 0.856 119.548 118.700 -0.014 0.000 2.258 208 N HA -0.136 4.603 4.740 -0.001 0.000 0.187 208 N C 1.984 177.513 175.510 0.032 0.000 1.012 208 N CA 1.694 54.735 53.050 -0.016 0.000 0.870 208 N CB -0.429 38.032 38.487 -0.043 0.000 0.977 208 N HN 0.718 nan 8.380 nan 0.000 0.434 209 S N -0.096 115.626 115.700 0.038 0.000 2.377 209 S HA 0.004 4.473 4.470 -0.001 0.000 0.223 209 S C 1.871 176.505 174.600 0.058 0.000 1.030 209 S CA 0.594 58.828 58.200 0.055 0.000 0.970 209 S CB -0.049 63.177 63.200 0.044 0.000 0.830 209 S HN 0.207 nan 8.310 nan 0.000 0.473 210 M N 0.913 120.545 119.600 0.052 0.000 2.117 210 M HA -0.027 4.453 4.480 -0.001 0.000 0.262 210 M C 2.633 178.980 176.300 0.078 0.000 1.065 210 M CA 1.467 56.801 55.300 0.056 0.000 1.114 210 M CB -0.473 32.159 32.600 0.053 0.000 1.361 210 M HN 0.359 nan 8.290 nan 0.000 0.408 211 R N 0.847 121.401 120.500 0.090 0.000 2.081 211 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 211 R C 2.156 178.523 176.300 0.112 0.000 1.131 211 R CA 1.669 57.838 56.100 0.115 0.000 0.960 211 R CB -0.252 30.122 30.300 0.124 0.000 0.856 211 R HN 0.362 nan 8.270 nan 0.000 0.436 212 A N 1.315 124.196 122.820 0.101 0.000 1.902 212 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 212 A C 2.175 179.818 177.584 0.098 0.000 1.181 212 A CA 1.435 53.540 52.037 0.113 0.000 0.623 212 A CB -0.515 18.570 19.000 0.141 0.000 0.818 212 A HN 0.354 nan 8.150 nan 0.000 0.443 213 I N -0.976 119.645 120.570 0.084 0.000 2.091 213 I HA -0.294 3.876 4.170 -0.001 0.000 0.239 213 I C 2.476 178.686 176.117 0.155 0.000 1.061 213 I CA 1.677 63.029 61.300 0.088 0.000 1.317 213 I CB -0.404 37.631 38.000 0.058 0.000 1.031 213 I HN 0.413 nan 8.210 nan 0.000 0.401 214 L N 0.533 121.854 121.223 0.162 0.000 2.013 214 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 214 L C 2.431 179.462 176.870 0.268 0.000 1.073 214 L CA 1.860 56.849 54.840 0.247 0.000 0.753 214 L CB -0.471 41.705 42.059 0.196 0.000 0.890 214 L HN 0.013 nan 8.230 nan 0.000 0.432 215 V N -0.435 119.579 119.914 0.168 0.000 2.295 215 V HA -0.338 3.782 4.120 -0.001 0.000 0.246 215 V C 2.292 178.445 176.094 0.098 0.000 1.049 215 V CA 2.080 64.446 62.300 0.110 0.000 1.024 215 V CB -0.867 30.996 31.823 0.067 0.000 0.648 215 V HN 0.553 nan 8.190 nan 0.000 0.447 216 D N -1.269 119.200 120.400 0.114 0.000 2.123 216 D HA -0.273 4.367 4.640 -0.001 0.000 0.196 216 D C 1.847 178.231 176.300 0.139 0.000 0.992 216 D CA 1.645 55.706 54.000 0.101 0.000 0.833 216 D CB -0.203 40.649 40.800 0.085 0.000 0.954 216 D HN 0.584 nan 8.370 nan 0.000 0.455 217 W N 0.676 122.000 121.300 0.040 0.000 2.402 217 W HA -0.041 4.618 4.660 -0.001 0.000 0.286 217 W C 1.539 178.102 176.519 0.074 0.000 1.221 217 W CA 0.967 58.344 57.345 0.053 0.000 1.257 217 W CB -0.290 29.203 29.460 0.056 0.000 1.120 217 W HN 0.030 nan 8.180 nan 0.000 0.551 218 L N -0.251 120.909 121.223 -0.105 0.000 2.093 218 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 218 L C 2.326 179.074 176.870 -0.204 0.000 1.085 218 L CA 1.069 55.745 54.840 -0.274 0.000 0.755 218 L CB -1.238 40.782 42.059 -0.065 0.000 0.904 218 L HN -0.175 nan 8.230 nan 0.000 0.435 219 V N -0.016 119.841 119.914 -0.095 0.000 2.282 219 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 219 V C 2.387 178.434 176.094 -0.079 0.000 1.057 219 V CA 2.048 64.318 62.300 -0.051 0.000 1.032 219 V CB -0.644 31.181 31.823 0.004 0.000 0.645 219 V HN 0.476 nan 8.190 nan 0.000 0.447 220 E N 0.058 120.189 120.200 -0.115 0.000 2.038 220 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 220 E C 2.262 178.754 176.600 -0.181 0.000 1.000 220 E CA 1.738 58.066 56.400 -0.120 0.000 0.803 220 E CB -0.387 29.256 29.700 -0.095 0.000 0.750 220 E HN 0.452 nan 8.360 nan 0.000 0.448 221 V N 1.004 120.711 119.914 -0.345 0.000 2.380 221 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 221 V C 2.344 178.414 176.094 -0.040 0.000 1.063 221 V CA 2.028 64.178 62.300 -0.249 0.000 1.055 221 V CB -1.026 30.497 31.823 -0.500 0.000 0.657 221 V HN 0.458 nan 8.190 nan 0.000 0.455 222 G N -0.627 108.136 108.800 -0.060 0.000 2.443 222 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 222 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 222 G C 1.451 176.366 174.900 0.025 0.000 1.131 222 G CA 0.615 45.726 45.100 0.017 0.000 0.775 222 G HN 0.518 nan 8.290 nan 0.000 0.547 223 E N 0.151 120.339 120.200 -0.019 0.000 2.216 223 E HA 0.033 4.383 4.350 -0.001 0.000 0.192 223 E C 2.076 178.629 176.600 -0.079 0.000 0.973 223 E CA 0.309 56.699 56.400 -0.017 0.000 0.851 223 E CB -0.270 29.427 29.700 -0.005 0.000 0.804 223 E HN 0.597 nan 8.360 nan 0.000 0.477 224 E N -0.489 119.606 120.200 -0.175 0.000 2.274 224 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 224 E C 0.473 176.756 176.600 -0.529 0.000 0.996 224 E CA 0.599 56.781 56.400 -0.363 0.000 0.840 224 E CB 0.132 29.535 29.700 -0.494 0.000 0.772 224 E HN 0.311 nan 8.360 nan 0.000 0.491 225 Y N -0.226 120.035 120.300 -0.066 0.000 2.531 225 Y HA 0.242 4.792 4.550 -0.001 0.000 0.249 225 Y C -0.167 175.714 175.900 -0.031 0.000 1.168 225 Y CA -0.453 57.604 58.100 -0.072 0.000 1.226 225 Y CB 0.659 39.042 38.460 -0.129 0.000 1.177 225 Y HN -0.195 nan 8.280 nan 0.000 0.527 226 K N 1.107 121.548 120.400 0.069 0.000 3.311 226 K HA -0.216 4.104 4.320 -0.001 0.000 0.270 226 K C -0.630 176.028 176.600 0.096 0.000 0.927 226 K CA 0.284 56.610 56.287 0.065 0.000 0.706 226 K CB -1.814 30.707 32.500 0.035 0.000 1.418 226 K HN 0.389 nan 8.250 nan 0.000 0.459 227 L N 0.781 122.071 121.223 0.112 0.000 2.466 227 L HA 0.117 4.456 4.340 -0.001 0.000 0.257 227 L C 1.284 178.218 176.870 0.106 0.000 1.189 227 L CA -0.812 54.096 54.840 0.114 0.000 0.813 227 L CB 0.362 42.494 42.059 0.123 0.000 1.118 227 L HN 0.192 nan 8.230 nan 0.000 0.471 228 Q N 1.120 120.980 119.800 0.101 0.000 2.392 228 Q HA 0.023 4.362 4.340 -0.001 0.000 0.262 228 Q C 0.682 176.747 176.000 0.109 0.000 1.003 228 Q CA 0.145 56.007 55.803 0.098 0.000 0.888 228 Q CB 0.480 29.265 28.738 0.078 0.000 1.260 228 Q HN 0.490 nan 8.270 nan 0.000 0.435 229 N N 1.443 120.219 118.700 0.126 0.000 2.244 229 N HA -0.188 4.551 4.740 -0.001 0.000 0.183 229 N C 1.323 176.936 175.510 0.172 0.000 1.016 229 N CA 0.788 53.933 53.050 0.158 0.000 0.866 229 N CB 0.254 38.855 38.487 0.189 0.000 0.980 229 N HN 0.501 nan 8.380 nan 0.000 0.430 230 E N 1.191 121.443 120.200 0.087 0.000 2.085 230 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 230 E C 1.581 178.223 176.600 0.069 0.000 0.994 230 E CA 1.558 57.982 56.400 0.039 0.000 0.801 230 E CB -0.503 29.200 29.700 0.005 0.000 0.743 230 E HN 0.193 nan 8.360 nan 0.000 0.453 231 T N 1.921 116.523 114.554 0.081 0.000 2.684 231 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 231 T C 1.697 176.412 174.700 0.026 0.000 1.036 231 T CA 1.328 63.471 62.100 0.070 0.000 1.148 231 T CB -0.384 68.545 68.868 0.101 0.000 0.863 231 T HN 0.203 nan 8.240 nan 0.000 0.436 232 L N 0.449 121.703 121.223 0.050 0.000 2.093 232 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 232 L C 2.209 179.043 176.870 -0.060 0.000 1.085 232 L CA 2.095 56.934 54.840 -0.001 0.000 0.755 232 L CB -0.828 41.235 42.059 0.007 0.000 0.904 232 L HN 0.325 nan 8.230 nan 0.000 0.435 233 H N 0.079 119.100 119.070 -0.081 0.000 2.319 233 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 233 H C 2.343 177.543 175.328 -0.213 0.000 1.092 233 H CA 2.329 58.311 56.048 -0.110 0.000 1.302 233 H CB -0.177 29.531 29.762 -0.089 0.000 1.373 233 H HN 0.279 nan 8.280 nan 0.000 0.497 234 L N -0.384 120.724 121.223 -0.191 0.000 2.017 234 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 234 L C 2.794 179.064 176.870 -1.001 0.000 1.073 234 L CA 1.056 55.509 54.840 -0.645 0.000 0.745 234 L CB -0.660 41.000 42.059 -0.665 0.000 0.894 234 L HN 0.340 nan 8.230 nan 0.000 0.432 235 A N -0.175 122.312 122.820 -0.554 0.000 1.892 235 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 235 A C 2.365 179.859 177.584 -0.149 0.000 1.188 235 A CA 2.247 54.120 52.037 -0.272 0.000 0.631 235 A CB -1.038 17.914 19.000 -0.080 0.000 0.822 235 A HN 0.210 nan 8.150 nan 0.000 0.447 236 V N 1.268 121.101 119.914 -0.136 0.000 2.287 236 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 236 V C 2.565 178.644 176.094 -0.024 0.000 1.053 236 V CA 2.245 64.512 62.300 -0.055 0.000 1.027 236 V CB -1.019 30.758 31.823 -0.077 0.000 0.646 236 V HN 0.807 nan 8.190 nan 0.000 0.447 237 N N -0.390 118.257 118.700 -0.088 0.000 2.069 237 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 237 N C 1.999 177.566 175.510 0.097 0.000 1.031 237 N CA 2.024 55.064 53.050 -0.015 0.000 0.852 237 N CB -0.220 38.227 38.487 -0.066 0.000 1.018 237 N HN 0.488 nan 8.380 nan 0.000 0.423 238 Y N 1.577 121.860 120.300 -0.029 0.000 2.097 238 Y HA -0.109 4.441 4.550 -0.001 0.000 0.282 238 Y C 2.608 178.503 175.900 -0.008 0.000 1.152 238 Y CA 0.501 58.577 58.100 -0.041 0.000 1.136 238 Y CB -1.012 37.398 38.460 -0.083 0.000 0.975 238 Y HN 0.060 nan 8.280 nan 0.000 0.498 239 I N -0.027 120.631 120.570 0.147 0.000 2.163 239 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 239 I C 2.067 178.223 176.117 0.064 0.000 1.085 239 I CA 1.746 63.103 61.300 0.094 0.000 1.347 239 I CB -0.407 37.642 38.000 0.082 0.000 1.044 239 I HN 0.142 nan 8.210 nan 0.000 0.408 240 D N 0.612 121.047 120.400 0.057 0.000 2.117 240 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 240 D C 2.380 178.536 176.300 -0.239 0.000 0.987 240 D CA 1.242 55.224 54.000 -0.030 0.000 0.829 240 D CB -0.204 40.714 40.800 0.196 0.000 0.961 240 D HN 0.294 nan 8.370 nan 0.000 0.460 241 R N -0.425 120.046 120.500 -0.048 0.000 2.075 241 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 241 R C 2.287 178.532 176.300 -0.092 0.000 1.126 241 R CA 0.653 56.718 56.100 -0.058 0.000 0.963 241 R CB -0.475 29.839 30.300 0.023 0.000 0.858 241 R HN 0.147 nan 8.270 nan 0.000 0.435 242 F N 1.448 121.307 119.950 -0.152 0.000 2.069 242 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 242 F C 1.821 177.497 175.800 -0.208 0.000 1.113 242 F CA 1.579 59.489 58.000 -0.150 0.000 1.214 242 F CB -0.154 38.780 39.000 -0.111 0.000 0.978 242 F HN -0.091 nan 8.300 nan 0.000 0.474 243 L N -0.685 120.466 121.223 -0.121 0.000 2.362 243 L HA -0.152 4.188 4.340 -0.001 0.000 0.219 243 L C 2.121 178.650 176.870 -0.568 0.000 1.134 243 L CA 0.748 55.394 54.840 -0.323 0.000 0.807 243 L CB -0.643 41.204 42.059 -0.354 0.000 0.927 243 L HN 0.052 nan 8.230 nan 0.000 0.447 244 S N -0.898 114.444 115.700 -0.598 0.000 2.603 244 S HA -0.048 4.421 4.470 -0.001 0.000 0.229 244 S C 1.565 176.049 174.600 -0.194 0.000 0.972 244 S CA 1.062 59.065 58.200 -0.329 0.000 0.935 244 S CB 0.021 63.102 63.200 -0.198 0.000 0.769 244 S HN 0.637 nan 8.310 nan 0.000 0.536 245 S N -1.048 114.495 115.700 -0.261 0.000 2.615 245 S HA 0.378 4.847 4.470 -0.001 0.000 0.277 245 S C 0.049 174.478 174.600 -0.284 0.000 1.068 245 S CA -0.529 57.529 58.200 -0.236 0.000 1.315 245 S CB 0.324 63.389 63.200 -0.224 0.000 1.193 245 S HN 0.155 nan 8.310 nan 0.000 0.656 246 M N 2.305 121.676 119.600 -0.381 0.000 2.311 246 M HA 0.531 5.010 4.480 -0.001 0.000 0.325 246 M C -0.667 175.549 176.300 -0.140 0.000 1.061 246 M CA -0.306 54.803 55.300 -0.320 0.000 0.957 246 M CB 1.324 33.586 32.600 -0.563 0.000 1.646 246 M HN -0.046 nan 8.290 nan 0.000 0.434 247 S N 2.053 117.711 115.700 -0.070 0.000 2.533 247 S HA 0.417 4.887 4.470 -0.001 0.000 0.282 247 S C 0.011 174.627 174.600 0.027 0.000 1.304 247 S CA -0.483 57.712 58.200 -0.008 0.000 1.063 247 S CB 0.401 63.598 63.200 -0.005 0.000 0.881 247 S HN 0.482 nan 8.310 nan 0.000 0.493 248 V N 4.980 124.931 119.914 0.061 0.000 2.540 248 V HA 0.371 4.490 4.120 -0.001 0.000 0.302 248 V C 0.016 176.149 176.094 0.065 0.000 1.035 248 V CA -0.806 61.544 62.300 0.084 0.000 0.873 248 V CB 1.647 33.546 31.823 0.127 0.000 0.992 248 V HN 0.730 nan 8.190 nan 0.000 0.428 249 L N 3.863 125.118 121.223 0.054 0.000 2.417 249 L HA 0.370 4.710 4.340 -0.001 0.000 0.268 249 L C 1.934 178.835 176.870 0.052 0.000 1.158 249 L CA -0.111 54.757 54.840 0.046 0.000 0.819 249 L CB 0.479 42.560 42.059 0.038 0.000 1.112 249 L HN 0.765 nan 8.230 nan 0.000 0.458 250 R N 2.099 122.626 120.500 0.045 0.000 2.140 250 R HA -0.196 4.144 4.340 -0.001 0.000 0.250 250 R C 1.686 178.016 176.300 0.049 0.000 1.150 250 R CA 2.040 58.166 56.100 0.043 0.000 0.966 250 R CB -0.504 29.814 30.300 0.029 0.000 0.869 250 R HN 0.936 nan 8.270 nan 0.000 0.445 251 G N -0.379 108.452 108.800 0.051 0.000 2.625 251 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.214 251 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.214 251 G C 1.046 176.034 174.900 0.147 0.000 1.132 251 G CA 0.406 45.549 45.100 0.071 0.000 0.782 251 G HN 0.242 nan 8.290 nan 0.000 0.538 252 K N -0.723 119.742 120.400 0.108 0.000 2.481 252 K HA 0.221 4.540 4.320 -0.001 0.000 0.210 252 K C 1.783 178.389 176.600 0.010 0.000 1.161 252 K CA -0.422 55.904 56.287 0.066 0.000 1.023 252 K CB 0.240 32.748 32.500 0.013 0.000 0.971 252 K HN 0.251 nan 8.250 nan 0.000 0.577 253 L N 2.427 123.683 121.223 0.056 0.000 2.043 253 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 253 L C 2.385 179.279 176.870 0.041 0.000 1.075 253 L CA 2.064 56.934 54.840 0.050 0.000 0.752 253 L CB -0.420 41.681 42.059 0.071 0.000 0.891 253 L HN 0.223 nan 8.230 nan 0.000 0.432 254 Q N -1.366 118.484 119.800 0.083 0.000 2.170 254 Q HA -0.237 4.103 4.340 -0.001 0.000 0.203 254 Q C 2.179 178.209 176.000 0.050 0.000 0.976 254 Q CA 1.872 57.734 55.803 0.097 0.000 0.858 254 Q CB -0.240 28.552 28.738 0.091 0.000 0.907 254 Q HN 0.533 nan 8.270 nan 0.000 0.433 255 L N -0.399 120.661 121.223 -0.271 0.000 2.027 255 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 255 L C 2.098 178.782 176.870 -0.310 0.000 1.074 255 L CA 1.462 55.925 54.840 -0.629 0.000 0.745 255 L CB -0.679 40.767 42.059 -1.022 0.000 0.898 255 L HN 0.102 nan 8.230 nan 0.000 0.433 256 V N 0.238 119.995 119.914 -0.262 0.000 2.332 256 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 256 V C 2.618 178.605 176.094 -0.179 0.000 1.055 256 V CA 1.823 63.929 62.300 -0.322 0.000 1.038 256 V CB -1.800 29.848 31.823 -0.292 0.000 0.651 256 V HN 0.636 nan 8.190 nan 0.000 0.450 257 G N -0.283 108.507 108.800 -0.017 0.000 2.421 257 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 257 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 257 G C 1.685 176.680 174.900 0.159 0.000 1.171 257 G CA 1.510 46.684 45.100 0.124 0.000 0.775 257 G HN 0.495 nan 8.290 nan 0.000 0.543 258 T N 1.874 116.550 114.554 0.204 0.000 2.737 258 T HA 0.041 4.391 4.350 -0.001 0.000 0.265 258 T C 2.822 177.465 174.700 -0.096 0.000 1.038 258 T CA 1.480 63.698 62.100 0.196 0.000 1.144 258 T CB -0.493 68.548 68.868 0.288 0.000 0.866 258 T HN 0.353 nan 8.240 nan 0.000 0.434 259 A N 1.553 124.283 122.820 -0.150 0.000 1.986 259 A HA 0.074 4.393 4.320 -0.001 0.000 0.220 259 A C 2.605 180.055 177.584 -0.223 0.000 1.171 259 A CA 1.935 53.832 52.037 -0.233 0.000 0.640 259 A CB -1.077 17.763 19.000 -0.266 0.000 0.811 259 A HN 0.533 nan 8.150 nan 0.000 0.451 260 A N -1.223 121.510 122.820 -0.145 0.000 1.855 260 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 260 A C 2.148 179.735 177.584 0.005 0.000 1.191 260 A CA 2.115 54.140 52.037 -0.020 0.000 0.613 260 A CB -0.517 18.503 19.000 0.034 0.000 0.829 260 A HN 0.477 nan 8.150 nan 0.000 0.442 261 M N -0.599 118.967 119.600 -0.057 0.000 2.080 261 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 261 M C 1.916 178.069 176.300 -0.244 0.000 1.068 261 M CA 1.647 56.919 55.300 -0.047 0.000 1.109 261 M CB -0.750 31.892 32.600 0.071 0.000 1.342 261 M HN 0.402 nan 8.290 nan 0.000 0.405 262 L N -0.202 120.587 121.223 -0.723 0.000 1.989 262 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 262 L C 2.148 178.832 176.870 -0.310 0.000 1.071 262 L CA 1.970 56.220 54.840 -0.983 0.000 0.749 262 L CB -1.112 40.358 42.059 -0.981 0.000 0.890 262 L HN 0.425 nan 8.230 nan 0.000 0.431 263 L N -0.532 120.580 121.223 -0.186 0.000 2.013 263 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 263 L C 2.655 179.619 176.870 0.157 0.000 1.073 263 L CA 1.541 56.353 54.840 -0.048 0.000 0.753 263 L CB -0.866 41.111 42.059 -0.136 0.000 0.890 263 L HN 0.460 nan 8.230 nan 0.000 0.432 264 A N -1.153 121.824 122.820 0.261 0.000 1.933 264 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 264 A C 2.466 180.194 177.584 0.240 0.000 1.175 264 A CA 1.995 54.220 52.037 0.313 0.000 0.628 264 A CB -0.534 18.514 19.000 0.080 0.000 0.814 264 A HN 0.401 nan 8.150 nan 0.000 0.444 265 S N -0.273 115.525 115.700 0.164 0.000 2.343 265 S HA -0.177 4.293 4.470 -0.001 0.000 0.219 265 S C 1.989 176.681 174.600 0.153 0.000 1.033 265 S CA 1.731 60.038 58.200 0.178 0.000 1.014 265 S CB -0.299 63.058 63.200 0.261 0.000 0.915 265 S HN 0.625 nan 8.310 nan 0.000 0.435 266 K N 0.049 120.522 120.400 0.122 0.000 2.059 266 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 266 K C 1.885 178.562 176.600 0.128 0.000 1.050 266 K CA 1.790 58.137 56.287 0.101 0.000 0.927 266 K CB -0.349 32.192 32.500 0.069 0.000 0.714 266 K HN 0.323 nan 8.250 nan 0.000 0.447 267 F N 1.373 121.357 119.950 0.058 0.000 2.113 267 F HA -0.205 4.322 4.527 -0.001 0.000 0.297 267 F C 2.308 178.137 175.800 0.049 0.000 1.103 267 F CA 1.739 59.781 58.000 0.069 0.000 1.248 267 F CB 0.113 39.192 39.000 0.133 0.000 0.999 267 F HN -0.022 nan 8.300 nan 0.000 0.475 268 E N -0.015 120.311 120.200 0.210 0.000 2.244 268 E HA 0.023 4.373 4.350 -0.001 0.000 0.196 268 E C 0.216 176.826 176.600 0.017 0.000 0.939 268 E CA 0.196 56.662 56.400 0.111 0.000 0.884 268 E CB -0.110 29.730 29.700 0.233 0.000 0.850 268 E HN 0.133 nan 8.360 nan 0.000 0.481 269 E N 2.183 122.413 120.200 0.049 0.000 2.257 269 E HA -0.001 4.349 4.350 -0.001 0.000 0.278 269 E C 1.622 178.197 176.600 -0.041 0.000 1.049 269 E CA -0.136 56.284 56.400 0.034 0.000 0.876 269 E CB 0.756 30.509 29.700 0.088 0.000 1.035 269 E HN 0.249 nan 8.360 nan 0.000 0.419 270 I N 0.751 121.267 120.570 -0.090 0.000 2.113 270 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 270 I C 0.520 176.416 176.117 -0.368 0.000 1.057 270 I CA 1.861 63.003 61.300 -0.263 0.000 1.314 270 I CB -0.919 36.919 38.000 -0.270 0.000 1.022 270 I HN 0.341 nan 8.210 nan 0.000 0.408 271 Y N 3.451 123.759 120.300 0.014 0.000 2.748 271 Y HA 0.505 5.054 4.550 -0.001 0.000 0.359 271 Y C -2.212 173.701 175.900 0.022 0.000 1.030 271 Y CA -3.225 54.883 58.100 0.014 0.000 1.169 271 Y CB 0.087 38.553 38.460 0.010 0.000 1.127 271 Y HN 0.166 nan 8.280 nan 0.000 0.644 272 P HA 0.176 nan 4.420 nan 0.000 0.271 272 P C -2.611 174.745 177.300 0.093 0.000 1.216 272 P CA -1.321 61.858 63.100 0.133 0.000 0.776 272 P CB 0.731 32.513 31.700 0.136 0.000 0.881 273 P HA 0.033 nan 4.420 nan 0.000 0.266 273 P C 0.034 177.326 177.300 -0.013 0.000 1.195 273 P CA 0.214 63.181 63.100 -0.222 0.000 0.768 273 P CB 0.246 31.411 31.700 -0.893 0.000 0.838 274 E N 1.077 121.261 120.200 -0.027 0.000 2.404 274 E HA 0.035 4.385 4.350 -0.001 0.000 0.261 274 E C 0.756 177.445 176.600 0.148 0.000 1.074 274 E CA -0.833 55.607 56.400 0.066 0.000 0.917 274 E CB 0.218 29.938 29.700 0.033 0.000 0.965 274 E HN 0.045 nan 8.360 nan 0.000 0.433 275 V N 1.948 121.979 119.914 0.194 0.000 2.317 275 V HA -0.387 3.732 4.120 -0.001 0.000 0.251 275 V C 2.349 178.577 176.094 0.224 0.000 1.065 275 V CA 2.541 64.994 62.300 0.254 0.000 1.049 275 V CB -1.143 30.759 31.823 0.131 0.000 0.651 275 V HN 0.902 nan 8.190 nan 0.000 0.450 276 A N -0.283 122.616 122.820 0.132 0.000 1.927 276 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 276 A C 2.197 179.861 177.584 0.133 0.000 1.185 276 A CA 2.036 54.145 52.037 0.120 0.000 0.639 276 A CB -0.481 18.564 19.000 0.075 0.000 0.820 276 A HN 0.615 nan 8.150 nan 0.000 0.451 277 E N -0.901 119.314 120.200 0.026 0.000 2.085 277 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 277 E C 1.743 178.322 176.600 -0.036 0.000 0.994 277 E CA 1.282 57.635 56.400 -0.079 0.000 0.801 277 E CB -0.432 28.961 29.700 -0.513 0.000 0.743 277 E HN 0.745 nan 8.360 nan 0.000 0.453 278 F N 0.639 120.613 119.950 0.041 0.000 2.259 278 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 278 F C 2.464 178.395 175.800 0.218 0.000 1.088 278 F CA 0.578 58.645 58.000 0.112 0.000 1.358 278 F CB -0.486 38.547 39.000 0.056 0.000 1.040 278 F HN -0.163 nan 8.300 nan 0.000 0.505 279 V N -1.120 119.009 119.914 0.358 0.000 2.490 279 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 279 V C 2.000 178.259 176.094 0.276 0.000 1.061 279 V CA 1.621 64.095 62.300 0.290 0.000 1.064 279 V CB -1.067 30.890 31.823 0.223 0.000 0.670 279 V HN 0.351 nan 8.190 nan 0.000 0.461 280 Y N 0.735 121.142 120.300 0.178 0.000 2.163 280 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 280 Y C 2.323 178.347 175.900 0.207 0.000 1.136 280 Y CA 1.574 59.770 58.100 0.160 0.000 1.147 280 Y CB 0.031 38.575 38.460 0.140 0.000 0.987 280 Y HN 0.128 nan 8.280 nan 0.000 0.509 281 I N -0.139 120.632 120.570 0.335 0.000 2.676 281 I HA -0.162 4.008 4.170 -0.001 0.000 0.259 281 I C 1.865 178.247 176.117 0.442 0.000 1.194 281 I CA 1.694 63.228 61.300 0.389 0.000 1.473 281 I CB -1.780 36.543 38.000 0.539 0.000 1.096 281 I HN 0.349 nan 8.210 nan 0.000 0.443 282 T N -2.992 111.773 114.554 0.353 0.000 3.252 282 T HA 0.002 4.352 4.350 -0.001 0.000 0.250 282 T C 0.776 175.404 174.700 -0.120 0.000 1.123 282 T CA -0.043 62.113 62.100 0.094 0.000 1.006 282 T CB -0.258 68.757 68.868 0.244 0.000 0.992 282 T HN 0.201 nan 8.240 nan 0.000 0.547 283 D N 2.093 122.424 120.400 -0.115 0.000 3.041 283 D HA -0.181 4.459 4.640 -0.001 0.000 0.214 283 D C -0.207 175.987 176.300 -0.177 0.000 1.153 283 D CA 1.839 55.722 54.000 -0.195 0.000 0.972 283 D CB -1.393 39.291 40.800 -0.193 0.000 1.126 283 D HN 0.932 nan 8.370 nan 0.000 0.400 284 D N -0.646 119.656 120.400 -0.162 0.000 7.005 284 D HA -0.318 4.322 4.640 -0.001 0.000 0.164 284 D C 1.159 177.359 176.300 -0.167 0.000 0.981 284 D CA 1.957 55.865 54.000 -0.153 0.000 0.957 284 D CB -1.260 39.528 40.800 -0.019 0.000 1.456 284 D HN 0.526 nan 8.370 nan 0.000 0.826 285 T N -0.282 114.129 114.554 -0.239 0.000 13.359 285 T HA -0.379 3.971 4.350 -0.001 0.000 0.419 285 T C 0.601 175.102 174.700 -0.330 0.000 1.441 285 T CA 1.768 63.596 62.100 -0.454 0.000 2.357 285 T CB -1.805 66.559 68.868 -0.839 0.000 2.803 285 T HN 0.571 nan 8.240 nan 0.000 0.589 286 Y N 3.932 124.223 120.300 -0.016 0.000 2.331 286 Y HA 0.629 5.178 4.550 -0.001 0.000 0.338 286 Y C 1.118 177.032 175.900 0.023 0.000 0.992 286 Y CA -0.975 57.127 58.100 0.003 0.000 1.121 286 Y CB 1.325 39.790 38.460 0.008 0.000 1.184 286 Y HN 0.824 nan 8.280 nan 0.000 0.469 287 T N -0.886 113.780 114.554 0.187 0.000 2.898 287 T HA 0.128 4.478 4.350 -0.001 0.000 0.301 287 T C 1.333 176.104 174.700 0.119 0.000 1.049 287 T CA -0.673 61.500 62.100 0.121 0.000 1.095 287 T CB 1.010 69.929 68.868 0.085 0.000 0.976 287 T HN 0.816 nan 8.240 nan 0.000 0.539 288 K N 1.130 121.591 120.400 0.102 0.000 2.127 288 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 288 K C 2.236 178.873 176.600 0.061 0.000 1.047 288 K CA 1.808 58.150 56.287 0.091 0.000 0.927 288 K CB -0.179 32.371 32.500 0.084 0.000 0.716 288 K HN 0.765 nan 8.250 nan 0.000 0.450 289 K N 0.534 120.965 120.400 0.053 0.000 2.097 289 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 289 K C 2.013 178.626 176.600 0.022 0.000 1.050 289 K CA 1.462 57.771 56.287 0.036 0.000 0.938 289 K CB 0.113 32.634 32.500 0.035 0.000 0.718 289 K HN 0.252 nan 8.250 nan 0.000 0.442 290 Q N -0.104 119.711 119.800 0.024 0.000 2.119 290 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 290 Q C 2.088 178.049 176.000 -0.066 0.000 0.972 290 Q CA 1.315 57.109 55.803 -0.015 0.000 0.847 290 Q CB 0.049 28.789 28.738 0.004 0.000 0.903 290 Q HN 0.123 nan 8.270 nan 0.000 0.433 291 V N 1.311 121.206 119.914 -0.032 0.000 2.287 291 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 291 V C 2.150 178.204 176.094 -0.066 0.000 1.053 291 V CA 1.613 63.879 62.300 -0.056 0.000 1.027 291 V CB -0.421 31.415 31.823 0.022 0.000 0.646 291 V HN 0.350 nan 8.190 nan 0.000 0.447 292 L N -0.986 120.222 121.223 -0.025 0.000 2.131 292 L HA -0.053 4.286 4.340 -0.001 0.000 0.206 292 L C 2.824 179.694 176.870 0.001 0.000 1.087 292 L CA 1.152 55.983 54.840 -0.016 0.000 0.767 292 L CB -0.505 41.559 42.059 0.010 0.000 0.917 292 L HN 0.230 nan 8.230 nan 0.000 0.441 293 R N -0.545 119.957 120.500 0.004 0.000 2.081 293 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 293 R C 2.168 178.460 176.300 -0.013 0.000 1.131 293 R CA 1.416 57.526 56.100 0.016 0.000 0.960 293 R CB -0.422 29.876 30.300 -0.002 0.000 0.856 293 R HN 0.233 nan 8.270 nan 0.000 0.436 294 M N 1.489 121.045 119.600 -0.073 0.000 2.117 294 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 294 M C 1.977 178.183 176.300 -0.156 0.000 1.065 294 M CA 1.650 56.866 55.300 -0.141 0.000 1.114 294 M CB -0.352 32.115 32.600 -0.222 0.000 1.361 294 M HN 0.093 nan 8.290 nan 0.000 0.408 295 E N -1.280 118.842 120.200 -0.130 0.000 2.049 295 E HA -0.319 4.031 4.350 -0.001 0.000 0.198 295 E C 2.107 178.647 176.600 -0.100 0.000 1.007 295 E CA 1.975 58.286 56.400 -0.149 0.000 0.809 295 E CB -0.441 29.177 29.700 -0.136 0.000 0.749 295 E HN 0.800 nan 8.360 nan 0.000 0.450 296 H N -0.765 118.228 119.070 -0.128 0.000 2.353 296 H HA -0.142 4.413 4.556 -0.001 0.000 0.300 296 H C 2.274 177.544 175.328 -0.096 0.000 1.090 296 H CA 1.102 57.088 56.048 -0.105 0.000 1.327 296 H CB 0.115 29.850 29.762 -0.045 0.000 1.383 296 H HN 0.187 nan 8.280 nan 0.000 0.508 297 L N 0.374 121.641 121.223 0.072 0.000 2.046 297 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 297 L C 2.242 179.208 176.870 0.161 0.000 1.077 297 L CA 1.152 56.037 54.840 0.076 0.000 0.747 297 L CB -0.542 41.575 42.059 0.096 0.000 0.896 297 L HN 0.170 nan 8.230 nan 0.000 0.432 298 V N -0.612 119.309 119.914 0.012 0.000 2.594 298 V HA -0.277 3.842 4.120 -0.001 0.000 0.253 298 V C 2.484 178.530 176.094 -0.080 0.000 1.069 298 V CA 1.700 63.991 62.300 -0.015 0.000 1.082 298 V CB -0.531 31.090 31.823 -0.336 0.000 0.680 298 V HN 0.410 nan 8.190 nan 0.000 0.469 299 L N -0.765 120.336 121.223 -0.204 0.000 2.095 299 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 299 L C 2.558 179.271 176.870 -0.261 0.000 1.080 299 L CA 1.457 56.023 54.840 -0.458 0.000 0.759 299 L CB -0.462 41.132 42.059 -0.774 0.000 0.914 299 L HN 0.207 nan 8.230 nan 0.000 0.439 300 K N -0.522 119.845 120.400 -0.055 0.000 2.147 300 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 300 K C 1.979 178.572 176.600 -0.013 0.000 1.049 300 K CA 0.990 57.284 56.287 0.012 0.000 0.936 300 K CB -0.006 32.504 32.500 0.017 0.000 0.722 300 K HN 0.113 nan 8.250 nan 0.000 0.446 301 V N 1.421 121.331 119.914 -0.005 0.000 2.407 301 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 301 V C 1.850 177.907 176.094 -0.063 0.000 1.041 301 V CA 1.317 63.576 62.300 -0.068 0.000 1.040 301 V CB -0.231 31.480 31.823 -0.187 0.000 0.671 301 V HN 0.267 nan 8.190 nan 0.000 0.455 302 L N 1.004 122.200 121.223 -0.044 0.000 2.610 302 L HA 0.056 4.395 4.340 -0.001 0.000 0.232 302 L C 1.306 178.142 176.870 -0.056 0.000 1.149 302 L CA 0.782 55.580 54.840 -0.071 0.000 0.872 302 L CB -1.368 40.608 42.059 -0.137 0.000 0.992 302 L HN 0.661 nan 8.230 nan 0.000 0.447 303 T N -3.523 111.016 114.554 -0.026 0.000 3.708 303 T HA -0.340 4.009 4.350 -0.001 0.000 0.375 303 T C 0.417 175.211 174.700 0.158 0.000 0.763 303 T CA 0.663 62.802 62.100 0.065 0.000 1.915 303 T CB -2.555 66.349 68.868 0.059 0.000 1.783 303 T HN 0.383 nan 8.240 nan 0.000 0.734 304 F N -0.926 118.995 119.950 -0.048 0.000 2.935 304 F HA -0.181 4.345 4.527 -0.001 0.000 0.317 304 F C 0.620 176.376 175.800 -0.074 0.000 0.699 304 F CA 1.528 59.491 58.000 -0.063 0.000 1.127 304 F CB -1.344 37.641 39.000 -0.025 0.000 1.491 304 F HN 0.582 nan 8.300 nan 0.000 0.337 305 D N 2.121 122.543 120.400 0.038 0.000 2.470 305 D HA 0.278 4.918 4.640 -0.001 0.000 0.226 305 D C 1.216 177.464 176.300 -0.088 0.000 1.196 305 D CA 0.042 54.049 54.000 0.011 0.000 0.979 305 D CB 0.287 41.098 40.800 0.017 0.000 1.059 305 D HN 0.351 nan 8.370 nan 0.000 0.515 306 L N 0.326 121.469 121.223 -0.134 0.000 2.731 306 L HA 0.202 4.542 4.340 -0.001 0.000 0.240 306 L C 1.430 178.039 176.870 -0.435 0.000 1.120 306 L CA -0.039 54.593 54.840 -0.346 0.000 0.913 306 L CB 0.408 42.144 42.059 -0.539 0.000 1.213 306 L HN 0.160 nan 8.230 nan 0.000 0.515 307 A N 1.412 124.104 122.820 -0.214 0.000 3.033 307 A HA 0.536 4.856 4.320 -0.001 0.000 0.250 307 A C 0.861 178.419 177.584 -0.043 0.000 1.633 307 A CA -0.122 51.862 52.037 -0.089 0.000 1.290 307 A CB -0.727 18.374 19.000 0.169 0.000 1.048 307 A HN 0.221 nan 8.150 nan 0.000 0.648 308 A N 2.257 125.031 122.820 -0.077 0.000 2.354 308 A HA 0.585 4.905 4.320 -0.001 0.000 0.281 308 A C -2.262 175.282 177.584 -0.065 0.000 1.174 308 A CA -1.471 50.544 52.037 -0.036 0.000 0.828 308 A CB -0.040 18.966 19.000 0.012 0.000 1.099 308 A HN 0.446 nan 8.150 nan 0.000 0.516 309 P HA 0.212 nan 4.420 nan 0.000 0.271 309 P C 0.065 177.333 177.300 -0.052 0.000 1.216 309 P CA 0.268 63.291 63.100 -0.129 0.000 0.776 309 P CB 0.939 32.538 31.700 -0.168 0.000 0.881 310 T N -1.810 112.682 114.554 -0.103 0.000 2.910 310 T HA 0.303 4.652 4.350 -0.001 0.000 0.287 310 T C 1.207 175.895 174.700 -0.022 0.000 1.050 310 T CA -0.757 61.318 62.100 -0.043 0.000 1.011 310 T CB 0.527 69.314 68.868 -0.135 0.000 1.195 310 T HN 0.005 nan 8.240 nan 0.000 0.540 311 V N 1.502 121.408 119.914 -0.014 0.000 2.343 311 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 311 V C 2.885 178.814 176.094 -0.275 0.000 1.051 311 V CA 2.157 64.443 62.300 -0.023 0.000 1.036 311 V CB -0.988 30.913 31.823 0.130 0.000 0.654 311 V HN 0.997 nan 8.190 nan 0.000 0.451 312 N N -0.220 118.051 118.700 -0.716 0.000 2.149 312 N HA -0.238 4.502 4.740 -0.001 0.000 0.188 312 N C 1.922 177.171 175.510 -0.435 0.000 1.019 312 N CA 1.715 54.407 53.050 -0.598 0.000 0.857 312 N CB 0.033 38.098 38.487 -0.704 0.000 0.997 312 N HN 0.617 nan 8.380 nan 0.000 0.426 313 Q N -0.711 118.850 119.800 -0.397 0.000 2.046 313 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 313 Q C 1.860 177.549 176.000 -0.519 0.000 0.975 313 Q CA 1.389 56.938 55.803 -0.424 0.000 0.836 313 Q CB -0.150 28.314 28.738 -0.456 0.000 0.896 313 Q HN 0.357 nan 8.270 nan 0.000 0.428 314 F N 0.741 120.432 119.950 -0.431 0.000 2.134 314 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 314 F C 2.093 177.314 175.800 -0.964 0.000 1.097 314 F CA 0.919 58.519 58.000 -0.667 0.000 1.264 314 F CB -0.430 38.213 39.000 -0.596 0.000 1.001 314 F HN 0.038 nan 8.300 nan 0.000 0.479 315 L N -0.183 120.718 121.223 -0.537 0.000 1.978 315 L HA -0.312 4.028 4.340 -0.001 0.000 0.218 315 L C 2.719 178.943 176.870 -1.078 0.000 1.075 315 L CA 2.307 56.731 54.840 -0.693 0.000 0.767 315 L CB -1.260 40.423 42.059 -0.627 0.000 0.890 315 L HN 0.322 nan 8.230 nan 0.000 0.434 316 T N -3.784 110.233 114.554 -0.896 0.000 2.962 316 T HA -0.216 4.134 4.350 -0.001 0.000 0.270 316 T C 1.699 176.156 174.700 -0.405 0.000 1.088 316 T CA 1.066 62.750 62.100 -0.694 0.000 1.127 316 T CB -0.103 68.532 68.868 -0.388 0.000 0.883 316 T HN 0.377 nan 8.240 nan 0.000 0.493 317 Q N -0.731 118.816 119.800 -0.421 0.000 2.096 317 Q HA -0.014 4.326 4.340 -0.001 0.000 0.197 317 Q C 1.926 177.784 176.000 -0.237 0.000 0.964 317 Q CA 1.136 56.754 55.803 -0.309 0.000 0.838 317 Q CB -0.130 28.463 28.738 -0.242 0.000 0.906 317 Q HN 0.616 nan 8.270 nan 0.000 0.444 318 Y N -0.878 119.254 120.300 -0.279 0.000 2.333 318 Y HA -0.174 4.375 4.550 -0.001 0.000 0.290 318 Y C 1.893 177.568 175.900 -0.374 0.000 1.144 318 Y CA 0.329 58.219 58.100 -0.349 0.000 1.228 318 Y CB -0.458 37.757 38.460 -0.409 0.000 0.985 318 Y HN 0.131 nan 8.280 nan 0.000 0.542 319 F N -0.428 119.304 119.950 -0.363 0.000 2.269 319 F HA -0.162 4.365 4.527 -0.001 0.000 0.301 319 F C 2.092 177.851 175.800 -0.069 0.000 1.082 319 F CA 0.465 58.322 58.000 -0.239 0.000 1.360 319 F CB -1.253 37.662 39.000 -0.141 0.000 1.041 319 F HN 0.066 nan 8.300 nan 0.000 0.512 320 L N -1.023 120.257 121.223 0.095 0.000 2.017 320 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 320 L C 1.970 178.960 176.870 0.200 0.000 1.073 320 L CA 1.564 56.461 54.840 0.096 0.000 0.745 320 L CB -1.023 41.045 42.059 0.015 0.000 0.894 320 L HN 0.214 nan 8.230 nan 0.000 0.432 321 H N -1.243 117.912 119.070 0.142 0.000 2.556 321 H HA -0.029 4.527 4.556 -0.001 0.000 0.268 321 H C 1.735 177.160 175.328 0.162 0.000 0.996 321 H CA -0.435 55.684 56.048 0.119 0.000 1.157 321 H CB 0.340 30.147 29.762 0.074 0.000 1.355 321 H HN 0.440 nan 8.280 nan 0.000 0.597 322 Q N 0.696 120.698 119.800 0.335 0.000 1.433 322 Q HA -0.054 4.285 4.340 -0.001 0.000 0.807 322 Q C -0.120 175.971 176.000 0.153 0.000 0.911 322 Q CA 0.149 56.127 55.803 0.293 0.000 0.819 322 Q CB 0.472 29.395 28.738 0.309 0.000 2.362 322 Q HN 0.230 nan 8.270 nan 0.000 0.212 323 Q N 0.957 120.819 119.800 0.104 0.000 3.097 323 Q HA -0.088 4.252 4.340 -0.001 0.000 0.068 323 Q C -2.373 173.652 176.000 0.041 0.000 1.636 323 Q CA 0.329 56.171 55.803 0.066 0.000 0.314 323 Q CB -0.615 28.170 28.738 0.078 0.000 0.590 323 Q HN 0.619 nan 8.270 nan 0.000 0.321 324 P HA 0.279 nan 4.420 nan 0.000 0.266 324 P C -0.616 176.690 177.300 0.010 0.000 1.215 324 P CA 0.296 63.406 63.100 0.016 0.000 0.763 324 P CB 0.314 32.017 31.700 0.005 0.000 0.806 325 A N 4.068 126.894 122.820 0.010 0.000 2.567 325 A HA 0.004 4.324 4.320 -0.001 0.000 0.240 325 A C 0.650 178.205 177.584 -0.049 0.000 1.053 325 A CA -0.005 52.023 52.037 -0.015 0.000 0.755 325 A CB -0.419 18.573 19.000 -0.013 0.000 0.978 325 A HN 0.750 nan 8.150 nan 0.000 0.507 326 N N 2.090 120.743 118.700 -0.078 0.000 2.392 326 N HA 0.165 4.905 4.740 -0.001 0.000 0.283 326 N C 0.299 175.707 175.510 -0.170 0.000 1.003 326 N CA -0.689 52.300 53.050 -0.102 0.000 0.892 326 N CB 1.363 39.807 38.487 -0.072 0.000 1.193 326 N HN 0.518 nan 8.380 nan 0.000 0.487 327 C N 3.136 122.299 119.300 -0.228 0.000 2.539 327 C HA 0.117 4.576 4.460 -0.001 0.000 0.268 327 C C 2.286 177.048 174.990 -0.379 0.000 1.395 327 C CA 0.284 59.077 59.018 -0.375 0.000 1.757 327 C CB -0.710 26.653 27.740 -0.627 0.000 1.851 327 C HN 0.773 nan 8.230 nan 0.000 0.545 328 K N 0.185 120.451 120.400 -0.225 0.000 2.076 328 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 328 K C 1.926 178.526 176.600 -0.001 0.000 1.051 328 K CA 0.979 57.228 56.287 -0.063 0.000 0.949 328 K CB -0.137 32.352 32.500 -0.017 0.000 0.726 328 K HN 0.244 nan 8.250 nan 0.000 0.443 329 V N 1.871 121.764 119.914 -0.035 0.000 2.261 329 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 329 V C 1.955 178.030 176.094 -0.030 0.000 1.047 329 V CA 1.805 64.107 62.300 0.003 0.000 1.015 329 V CB -0.338 31.485 31.823 -0.000 0.000 0.642 329 V HN 0.350 nan 8.190 nan 0.000 0.446 330 E N -0.055 120.000 120.200 -0.241 0.000 2.171 330 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 330 E C 2.310 178.995 176.600 0.142 0.000 0.997 330 E CA 1.696 57.815 56.400 -0.467 0.000 0.810 330 E CB -0.130 29.276 29.700 -0.489 0.000 0.738 330 E HN 0.576 nan 8.360 nan 0.000 0.467 331 S N 0.432 116.255 115.700 0.204 0.000 2.439 331 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 331 S C 1.764 176.579 174.600 0.358 0.000 1.029 331 S CA 0.049 58.501 58.200 0.420 0.000 0.946 331 S CB 0.066 63.556 63.200 0.485 0.000 0.797 331 S HN 0.092 nan 8.310 nan 0.000 0.504 332 L N 2.406 123.763 121.223 0.223 0.000 2.044 332 L HA 0.139 4.479 4.340 -0.001 0.000 0.205 332 L C 2.437 179.404 176.870 0.161 0.000 1.075 332 L CA 1.682 56.620 54.840 0.163 0.000 0.747 332 L CB -1.078 41.058 42.059 0.129 0.000 0.903 332 L HN 0.248 nan 8.230 nan 0.000 0.435 333 A N -0.909 122.062 122.820 0.252 0.000 1.917 333 A HA -0.323 3.996 4.320 -0.001 0.000 0.219 333 A C 2.328 180.053 177.584 0.235 0.000 1.182 333 A CA 2.560 54.794 52.037 0.327 0.000 0.633 333 A CB -0.684 18.691 19.000 0.625 0.000 0.819 333 A HN 0.513 nan 8.150 nan 0.000 0.448 334 M N -2.144 117.635 119.600 0.299 0.000 2.200 334 M HA 0.039 4.518 4.480 -0.001 0.000 0.265 334 M C 1.786 178.054 176.300 -0.054 0.000 1.066 334 M CA 1.355 56.792 55.300 0.230 0.000 1.127 334 M CB -0.455 32.407 32.600 0.436 0.000 1.379 334 M HN 0.515 nan 8.290 nan 0.000 0.420 335 F N 0.183 119.785 119.950 -0.579 0.000 2.095 335 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 335 F C 1.586 177.057 175.800 -0.549 0.000 1.104 335 F CA 1.788 59.111 58.000 -1.128 0.000 1.232 335 F CB -0.543 37.857 39.000 -1.000 0.000 0.987 335 F HN 0.076 nan 8.300 nan 0.000 0.475 336 L N -0.036 120.892 121.223 -0.493 0.000 2.005 336 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 336 L C 2.909 179.533 176.870 -0.410 0.000 1.072 336 L CA 1.426 55.940 54.840 -0.543 0.000 0.744 336 L CB -1.689 40.181 42.059 -0.316 0.000 0.895 336 L HN 0.309 nan 8.230 nan 0.000 0.433 337 G N -0.485 108.193 108.800 -0.203 0.000 2.513 337 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.219 337 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.219 337 G C 1.473 176.286 174.900 -0.145 0.000 1.160 337 G CA 1.122 46.166 45.100 -0.093 0.000 0.767 337 G HN 0.395 nan 8.290 nan 0.000 0.571 338 E N -0.281 119.813 120.200 -0.177 0.000 2.110 338 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 338 E C 2.569 178.982 176.600 -0.310 0.000 0.988 338 E CA 0.500 56.763 56.400 -0.228 0.000 0.804 338 E CB -0.192 29.425 29.700 -0.139 0.000 0.745 338 E HN 0.451 nan 8.360 nan 0.000 0.458 339 L N 0.405 121.357 121.223 -0.453 0.000 2.201 339 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 339 L C 2.545 179.197 176.870 -0.363 0.000 1.105 339 L CA 1.188 55.780 54.840 -0.413 0.000 0.775 339 L CB -0.400 41.315 42.059 -0.574 0.000 0.913 339 L HN 0.244 nan 8.230 nan 0.000 0.440 340 S N -0.076 115.321 115.700 -0.504 0.000 2.428 340 S HA -0.089 4.380 4.470 -0.001 0.000 0.230 340 S C 1.890 176.324 174.600 -0.276 0.000 1.014 340 S CA 0.493 58.255 58.200 -0.731 0.000 0.957 340 S CB -0.389 62.272 63.200 -0.899 0.000 0.784 340 S HN 0.407 nan 8.310 nan 0.000 0.499 341 L N 0.780 121.873 121.223 -0.216 0.000 2.131 341 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 341 L C 2.457 179.308 176.870 -0.031 0.000 1.092 341 L CA 0.806 55.568 54.840 -0.131 0.000 0.759 341 L CB -0.726 41.192 42.059 -0.235 0.000 0.903 341 L HN 0.314 nan 8.230 nan 0.000 0.435 342 I N -0.431 120.127 120.570 -0.020 0.000 2.315 342 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 342 I C 0.331 176.520 176.117 0.121 0.000 1.117 342 I CA 1.291 62.633 61.300 0.070 0.000 1.404 342 I CB -0.647 37.426 38.000 0.122 0.000 1.071 342 I HN 0.209 nan 8.210 nan 0.000 0.419 343 D N 0.927 121.416 120.400 0.148 0.000 2.472 343 D HA 0.383 5.023 4.640 -0.001 0.000 0.234 343 D C 1.150 177.552 176.300 0.171 0.000 1.088 343 D CA -0.006 54.099 54.000 0.173 0.000 0.882 343 D CB 1.844 42.771 40.800 0.212 0.000 1.037 343 D HN -0.015 nan 8.370 nan 0.000 0.520 344 A N 2.433 125.293 122.820 0.066 0.000 1.873 344 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 344 A C 1.104 178.660 177.584 -0.047 0.000 1.193 344 A CA 1.243 53.277 52.037 -0.004 0.000 0.629 344 A CB -0.092 18.838 19.000 -0.115 0.000 0.826 344 A HN 0.403 nan 8.150 nan 0.000 0.447 345 D N -0.915 119.438 120.400 -0.077 0.000 2.316 345 D HA 0.320 4.959 4.640 -0.001 0.000 0.245 345 D C -1.689 174.496 176.300 -0.191 0.000 1.171 345 D CA -2.056 51.863 54.000 -0.135 0.000 0.856 345 D CB 1.388 42.119 40.800 -0.116 0.000 1.090 345 D HN 0.121 nan 8.370 nan 0.000 0.476 346 P HA -0.024 nan 4.420 nan 0.000 0.245 346 P C 0.859 177.971 177.300 -0.313 0.000 1.199 346 P CA 0.319 63.187 63.100 -0.386 0.000 0.807 346 P CB 0.190 31.635 31.700 -0.424 0.000 1.002 347 Y N 0.038 120.374 120.300 0.061 0.000 2.403 347 Y HA -0.046 4.503 4.550 -0.001 0.000 0.291 347 Y C 2.081 178.013 175.900 0.053 0.000 1.143 347 Y CA 0.372 58.560 58.100 0.146 0.000 1.257 347 Y CB -1.373 37.154 38.460 0.112 0.000 0.984 347 Y HN -0.126 nan 8.280 nan 0.000 0.550 348 L N 1.302 122.578 121.223 0.088 0.000 2.721 348 L HA -0.134 4.205 4.340 -0.001 0.000 0.241 348 L C 1.748 178.604 176.870 -0.024 0.000 1.168 348 L CA 1.377 56.242 54.840 0.043 0.000 0.866 348 L CB -0.703 41.349 42.059 -0.013 0.000 0.996 348 L HN 0.332 nan 8.230 nan 0.000 0.451 349 K N -3.537 116.794 120.400 -0.115 0.000 2.491 349 K HA 0.079 4.398 4.320 -0.001 0.000 0.211 349 K C -0.431 175.993 176.600 -0.292 0.000 1.210 349 K CA -0.408 55.739 56.287 -0.233 0.000 1.003 349 K CB 0.108 32.395 32.500 -0.355 0.000 1.009 349 K HN 0.029 nan 8.250 nan 0.000 0.577 350 Y N 1.867 122.175 120.300 0.014 0.000 2.308 350 Y HA 0.291 4.841 4.550 -0.001 0.000 0.329 350 Y C 0.466 176.375 175.900 0.014 0.000 1.111 350 Y CA -1.288 56.815 58.100 0.004 0.000 1.179 350 Y CB 0.695 39.174 38.460 0.032 0.000 1.201 350 Y HN -0.157 nan 8.280 nan 0.000 0.483 351 L N 5.597 126.898 121.223 0.130 0.000 2.467 351 L HA 0.098 4.437 4.340 -0.001 0.000 0.270 351 L C -1.296 175.617 176.870 0.072 0.000 1.205 351 L CA -1.300 53.586 54.840 0.077 0.000 0.828 351 L CB 0.102 42.183 42.059 0.037 0.000 1.101 351 L HN 0.465 nan 8.230 nan 0.000 0.479 352 P HA -0.155 nan 4.420 nan 0.000 0.215 352 P C 1.596 178.894 177.300 -0.002 0.000 1.153 352 P CA 1.595 64.762 63.100 0.112 0.000 0.853 352 P CB 0.075 31.913 31.700 0.229 0.000 0.788 353 S N -1.176 114.331 115.700 -0.321 0.000 2.383 353 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 353 S C 1.967 176.550 174.600 -0.030 0.000 1.030 353 S CA 1.586 59.406 58.200 -0.633 0.000 1.002 353 S CB -1.757 60.847 63.200 -0.994 0.000 0.829 353 S HN -0.043 nan 8.310 nan 0.000 0.467 354 V N 2.389 122.207 119.914 -0.160 0.000 2.239 354 V HA -0.074 4.045 4.120 -0.001 0.000 0.242 354 V C 2.505 178.514 176.094 -0.141 0.000 1.038 354 V CA 1.781 63.888 62.300 -0.321 0.000 1.002 354 V CB -0.802 30.836 31.823 -0.309 0.000 0.641 354 V HN 0.466 nan 8.190 nan 0.000 0.449 355 I N 0.703 121.245 120.570 -0.046 0.000 2.143 355 I HA -0.372 3.797 4.170 -0.001 0.000 0.245 355 I C 2.636 178.776 176.117 0.039 0.000 1.068 355 I CA 1.950 63.237 61.300 -0.023 0.000 1.326 355 I CB -0.651 37.372 38.000 0.038 0.000 1.028 355 I HN 0.361 nan 8.210 nan 0.000 0.412 356 A N 0.736 123.634 122.820 0.131 0.000 1.933 356 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 356 A C 2.432 180.329 177.584 0.521 0.000 1.175 356 A CA 1.841 54.045 52.037 0.277 0.000 0.628 356 A CB -1.302 17.841 19.000 0.238 0.000 0.814 356 A HN 0.488 nan 8.150 nan 0.000 0.444 357 G N -0.474 108.608 108.800 0.471 0.000 2.404 357 G HA2 0.027 3.986 3.960 -0.001 0.000 0.215 357 G HA3 0.027 3.986 3.960 -0.001 0.000 0.215 357 G C 1.770 176.782 174.900 0.186 0.000 1.174 357 G CA 1.371 46.657 45.100 0.310 0.000 0.780 357 G HN 0.785 nan 8.290 nan 0.000 0.537 358 A N 1.147 123.968 122.820 0.000 0.000 1.940 358 A HA 0.227 4.546 4.320 -0.001 0.000 0.219 358 A C 2.770 180.426 177.584 0.121 0.000 1.176 358 A CA 2.303 54.329 52.037 -0.019 0.000 0.631 358 A CB -0.706 18.209 19.000 -0.143 0.000 0.814 358 A HN 0.806 nan 8.150 nan 0.000 0.446 359 A N -1.636 121.280 122.820 0.159 0.000 1.969 359 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 359 A C 1.961 179.756 177.584 0.351 0.000 1.169 359 A CA 1.496 53.641 52.037 0.179 0.000 0.635 359 A CB -0.545 18.535 19.000 0.135 0.000 0.810 359 A HN 0.581 nan 8.150 nan 0.000 0.445 360 F N 0.090 120.215 119.950 0.292 0.000 2.118 360 F HA -0.006 4.521 4.527 -0.001 0.000 0.293 360 F C 2.143 178.130 175.800 0.311 0.000 1.102 360 F CA 1.495 59.714 58.000 0.364 0.000 1.247 360 F CB -1.024 38.269 39.000 0.488 0.000 1.017 360 F HN 0.501 nan 8.300 nan 0.000 0.475 361 H N 0.029 119.218 119.070 0.197 0.000 2.290 361 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 361 H C 2.312 177.688 175.328 0.080 0.000 1.087 361 H CA 2.438 58.531 56.048 0.074 0.000 1.291 361 H CB -0.654 29.177 29.762 0.115 0.000 1.369 361 H HN 0.231 nan 8.280 nan 0.000 0.492 362 L N 0.658 121.925 121.223 0.072 0.000 1.997 362 L HA -0.218 4.121 4.340 -0.001 0.000 0.216 362 L C 2.527 179.440 176.870 0.071 0.000 1.074 362 L CA 2.237 57.113 54.840 0.061 0.000 0.763 362 L CB -1.843 40.302 42.059 0.143 0.000 0.890 362 L HN 0.562 nan 8.230 nan 0.000 0.434 363 A N -0.776 122.105 122.820 0.102 0.000 1.877 363 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 363 A C 2.233 179.843 177.584 0.043 0.000 1.186 363 A CA 1.758 53.866 52.037 0.117 0.000 0.620 363 A CB -0.804 18.311 19.000 0.191 0.000 0.822 363 A HN 0.418 nan 8.150 nan 0.000 0.443 364 L N -1.627 119.552 121.223 -0.072 0.000 1.955 364 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 364 L C 2.358 179.165 176.870 -0.105 0.000 1.072 364 L CA 2.499 57.248 54.840 -0.152 0.000 0.755 364 L CB -1.162 40.686 42.059 -0.352 0.000 0.888 364 L HN 0.562 nan 8.230 nan 0.000 0.432 365 Y N -0.215 119.893 120.300 -0.318 0.000 2.173 365 Y HA -0.393 4.156 4.550 -0.001 0.000 0.282 365 Y C 2.344 178.179 175.900 -0.108 0.000 1.192 365 Y CA 2.551 60.498 58.100 -0.254 0.000 1.176 365 Y CB -0.417 37.783 38.460 -0.432 0.000 0.969 365 Y HN 0.298 nan 8.280 nan 0.000 0.519 366 T N -0.744 113.902 114.554 0.154 0.000 2.698 366 T HA -0.136 4.214 4.350 -0.001 0.000 0.260 366 T C 1.848 176.572 174.700 0.041 0.000 1.044 366 T CA 1.667 63.860 62.100 0.156 0.000 1.149 366 T CB -0.702 68.320 68.868 0.257 0.000 0.864 366 T HN 0.162 nan 8.240 nan 0.000 0.419 367 V N 0.826 120.756 119.914 0.027 0.000 2.300 367 V HA -0.077 4.043 4.120 -0.001 0.000 0.233 367 V C 2.804 178.872 176.094 -0.043 0.000 1.052 367 V CA 1.937 64.238 62.300 0.002 0.000 1.026 367 V CB -1.060 30.771 31.823 0.012 0.000 0.661 367 V HN 0.448 nan 8.190 nan 0.000 0.470 368 T N -0.856 113.664 114.554 -0.056 0.000 2.962 368 T HA 0.014 4.364 4.350 -0.001 0.000 0.270 368 T C 1.426 176.062 174.700 -0.107 0.000 1.088 368 T CA 1.726 63.784 62.100 -0.071 0.000 1.127 368 T CB -0.470 68.360 68.868 -0.063 0.000 0.883 368 T HN 1.089 nan 8.240 nan 0.000 0.493 369 G N 0.368 109.072 108.800 -0.159 0.000 2.179 369 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 369 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 369 G C 0.118 174.876 174.900 -0.236 0.000 0.977 369 G CA 0.644 45.583 45.100 -0.270 0.000 0.641 369 G HN 0.666 nan 8.290 nan 0.000 0.533 370 Q N 0.196 119.910 119.800 -0.143 0.000 2.447 370 Q HA 0.745 5.085 4.340 -0.001 0.000 0.180 370 Q C 0.876 176.863 176.000 -0.023 0.000 1.135 370 Q CA 0.767 56.522 55.803 -0.081 0.000 1.206 370 Q CB 0.650 29.341 28.738 -0.078 0.000 1.351 370 Q HN 0.662 nan 8.270 nan 0.000 0.646 371 S N -1.617 114.107 115.700 0.039 0.000 2.671 371 S HA 0.300 4.769 4.470 -0.001 0.000 0.277 371 S C -1.879 172.853 174.600 0.220 0.000 1.165 371 S CA -0.789 57.546 58.200 0.225 0.000 0.822 371 S CB 0.275 63.653 63.200 0.296 0.000 1.150 371 S HN 0.648 nan 8.310 nan 0.000 0.479 372 W N 4.184 125.629 121.300 0.243 0.000 2.703 372 W HA 0.182 4.842 4.660 -0.001 0.000 0.356 372 W C -2.674 173.863 176.519 0.030 0.000 1.361 372 W CA -0.732 56.656 57.345 0.072 0.000 1.322 372 W CB -0.389 29.085 29.460 0.023 0.000 1.402 372 W HN 0.437 nan 8.180 nan 0.000 0.579 373 P HA -0.063 nan 4.420 nan 0.000 0.268 373 P C 0.380 177.443 177.300 -0.396 0.000 1.208 373 P CA 0.532 63.427 63.100 -0.342 0.000 0.777 373 P CB 0.759 32.300 31.700 -0.265 0.000 0.875 374 E N 0.463 120.548 120.200 -0.191 0.000 2.072 374 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 374 E C 1.902 178.407 176.600 -0.158 0.000 0.982 374 E CA 1.696 58.022 56.400 -0.123 0.000 0.803 374 E CB -0.570 29.092 29.700 -0.065 0.000 0.755 374 E HN 0.493 nan 8.360 nan 0.000 0.453 375 S N 0.265 115.842 115.700 -0.205 0.000 2.440 375 S HA -0.124 4.346 4.470 -0.001 0.000 0.238 375 S C 1.892 176.316 174.600 -0.293 0.000 1.010 375 S CA 0.783 58.804 58.200 -0.297 0.000 0.972 375 S CB -0.232 62.711 63.200 -0.427 0.000 0.774 375 S HN 0.165 nan 8.310 nan 0.000 0.501 376 L N 0.167 121.208 121.223 -0.304 0.000 2.307 376 L HA 0.281 4.621 4.340 -0.001 0.000 0.211 376 L C 2.333 179.100 176.870 -0.171 0.000 1.099 376 L CA 0.521 55.142 54.840 -0.364 0.000 0.816 376 L CB -0.250 41.234 42.059 -0.959 0.000 0.952 376 L HN 0.361 nan 8.230 nan 0.000 0.455 377 I N -0.558 119.978 120.570 -0.056 0.000 2.546 377 I HA -0.210 3.960 4.170 -0.001 0.000 0.255 377 I C 2.616 178.813 176.117 0.133 0.000 1.163 377 I CA 1.181 62.667 61.300 0.311 0.000 1.457 377 I CB -0.308 37.917 38.000 0.375 0.000 1.092 377 I HN 0.140 nan 8.210 nan 0.000 0.434 378 R N 1.147 121.663 120.500 0.026 0.000 2.070 378 R HA -0.219 4.121 4.340 -0.001 0.000 0.232 378 R C 2.395 178.701 176.300 0.010 0.000 1.138 378 R CA 1.965 58.065 56.100 0.001 0.000 0.936 378 R CB -0.530 29.738 30.300 -0.054 0.000 0.839 378 R HN 0.390 nan 8.270 nan 0.000 0.429 379 K N -0.271 120.132 120.400 0.004 0.000 2.025 379 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 379 K C 2.051 178.627 176.600 -0.040 0.000 1.049 379 K CA 1.963 58.236 56.287 -0.023 0.000 0.933 379 K CB -0.044 32.469 32.500 0.021 0.000 0.714 379 K HN 0.489 nan 8.250 nan 0.000 0.438 380 T N -3.759 110.811 114.554 0.027 0.000 3.031 380 T HA 0.132 4.481 4.350 -0.001 0.000 0.254 380 T C 1.334 175.879 174.700 -0.259 0.000 1.060 380 T CA 0.808 62.879 62.100 -0.047 0.000 1.135 380 T CB 0.169 69.070 68.868 0.055 0.000 0.896 380 T HN 0.370 nan 8.240 nan 0.000 0.472 381 G N 0.931 109.699 108.800 -0.053 0.000 2.160 381 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.251 381 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.251 381 G C -0.363 174.551 174.900 0.023 0.000 1.008 381 G CA 0.191 45.279 45.100 -0.020 0.000 0.724 381 G HN 0.615 nan 8.290 nan 0.000 0.514 382 Y N 1.471 121.864 120.300 0.154 0.000 2.404 382 Y HA 0.572 5.122 4.550 -0.001 0.000 0.344 382 Y C 1.176 177.014 175.900 -0.104 0.000 0.970 382 Y CA -0.908 57.165 58.100 -0.044 0.000 1.180 382 Y CB 0.861 39.183 38.460 -0.231 0.000 1.138 382 Y HN 0.311 nan 8.280 nan 0.000 0.510 383 T N -0.215 114.359 114.554 0.034 0.000 2.902 383 T HA 0.308 4.658 4.350 -0.001 0.000 0.280 383 T C 0.878 175.401 174.700 -0.295 0.000 0.992 383 T CA -0.713 61.341 62.100 -0.077 0.000 1.015 383 T CB 0.806 69.674 68.868 0.001 0.000 1.044 383 T HN 0.406 nan 8.240 nan 0.000 0.520 384 L N 0.659 121.682 121.223 -0.332 0.000 2.456 384 L HA 0.208 4.547 4.340 -0.001 0.000 0.224 384 L C 2.617 179.332 176.870 -0.259 0.000 1.148 384 L CA 1.226 55.829 54.840 -0.395 0.000 0.825 384 L CB -1.034 40.796 42.059 -0.381 0.000 0.937 384 L HN 0.821 nan 8.230 nan 0.000 0.450 385 E N -0.420 119.679 120.200 -0.168 0.000 2.285 385 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 385 E C 1.997 178.530 176.600 -0.111 0.000 0.997 385 E CA 0.920 57.251 56.400 -0.116 0.000 0.845 385 E CB 0.229 29.889 29.700 -0.067 0.000 0.782 385 E HN 0.564 nan 8.360 nan 0.000 0.491 386 S N -0.783 114.840 115.700 -0.127 0.000 2.517 386 S HA 0.128 4.598 4.470 -0.001 0.000 0.214 386 S C 1.725 176.186 174.600 -0.231 0.000 0.991 386 S CA -0.255 57.873 58.200 -0.119 0.000 0.906 386 S CB 0.154 63.334 63.200 -0.034 0.000 0.789 386 S HN 0.172 nan 8.310 nan 0.000 0.513 387 L N 0.778 121.806 121.223 -0.325 0.000 2.249 387 L HA 0.190 4.530 4.340 -0.001 0.000 0.207 387 L C 2.604 179.285 176.870 -0.315 0.000 1.090 387 L CA 0.491 55.082 54.840 -0.415 0.000 0.802 387 L CB -0.350 41.363 42.059 -0.576 0.000 0.947 387 L HN 0.291 nan 8.230 nan 0.000 0.453 388 K N 0.810 121.060 120.400 -0.250 0.000 2.031 388 K HA -0.273 4.047 4.320 -0.001 0.000 0.228 388 K C -0.545 175.965 176.600 -0.150 0.000 1.050 388 K CA 2.671 58.845 56.287 -0.188 0.000 0.980 388 K CB -1.047 31.370 32.500 -0.137 0.000 0.738 388 K HN 0.165 nan 8.250 nan 0.000 0.451 389 P HA -0.135 nan 4.420 nan 0.000 0.216 389 P C 1.502 178.736 177.300 -0.109 0.000 1.150 389 P CA 1.030 64.116 63.100 -0.023 0.000 0.837 389 P CB -0.054 31.706 31.700 0.100 0.000 0.786 390 C N -0.988 118.080 119.300 -0.387 0.000 2.453 390 C HA -0.085 4.374 4.460 -0.001 0.000 0.277 390 C C 2.512 177.303 174.990 -0.331 0.000 1.262 390 C CA 0.563 59.090 59.018 -0.818 0.000 1.718 390 C CB -1.916 25.246 27.740 -0.963 0.000 2.031 390 C HN 0.091 nan 8.230 nan 0.000 0.480 391 L N 0.491 121.577 121.223 -0.228 0.000 2.013 391 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 391 L C 2.577 179.440 176.870 -0.012 0.000 1.073 391 L CA 2.058 56.837 54.840 -0.102 0.000 0.753 391 L CB -1.373 40.601 42.059 -0.142 0.000 0.890 391 L HN 0.352 nan 8.230 nan 0.000 0.432 392 M N -0.477 119.101 119.600 -0.036 0.000 2.115 392 M HA -0.246 4.234 4.480 -0.001 0.000 0.258 392 M C 2.050 178.392 176.300 0.070 0.000 1.071 392 M CA 1.715 57.033 55.300 0.030 0.000 1.100 392 M CB -1.437 31.162 32.600 -0.001 0.000 1.292 392 M HN 0.227 nan 8.290 nan 0.000 0.415 393 D N 0.168 120.581 120.400 0.022 0.000 2.116 393 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 393 D C 2.059 178.460 176.300 0.168 0.000 0.998 393 D CA 1.102 55.121 54.000 0.031 0.000 0.836 393 D CB -0.350 40.409 40.800 -0.068 0.000 0.951 393 D HN 0.179 nan 8.370 nan 0.000 0.449 394 L N 0.551 121.893 121.223 0.199 0.000 2.017 394 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 394 L C 2.280 179.268 176.870 0.197 0.000 1.073 394 L CA 1.843 56.800 54.840 0.195 0.000 0.745 394 L CB -1.032 41.068 42.059 0.068 0.000 0.894 394 L HN 0.089 nan 8.230 nan 0.000 0.432 395 H N -1.190 117.939 119.070 0.098 0.000 2.387 395 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 395 H C 2.156 177.545 175.328 0.102 0.000 1.099 395 H CA 1.968 58.085 56.048 0.115 0.000 1.315 395 H CB 0.140 29.927 29.762 0.041 0.000 1.380 395 H HN 0.363 nan 8.280 nan 0.000 0.513 396 Q N -0.318 119.474 119.800 -0.013 0.000 1.993 396 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 396 Q C 2.570 178.549 176.000 -0.034 0.000 0.984 396 Q CA 2.339 58.098 55.803 -0.074 0.000 0.837 396 Q CB -0.927 27.801 28.738 -0.015 0.000 0.902 396 Q HN 0.762 nan 8.270 nan 0.000 0.423 397 T N -1.087 113.498 114.554 0.051 0.000 2.833 397 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 397 T C 1.802 176.558 174.700 0.093 0.000 1.054 397 T CA 1.257 63.387 62.100 0.050 0.000 1.135 397 T CB -0.581 68.351 68.868 0.106 0.000 0.869 397 T HN 0.160 nan 8.240 nan 0.000 0.466 398 Y N 2.498 122.769 120.300 -0.049 0.000 2.089 398 Y HA 0.008 4.558 4.550 -0.001 0.000 0.282 398 Y C 2.142 178.039 175.900 -0.005 0.000 1.139 398 Y CA 0.468 58.560 58.100 -0.012 0.000 1.123 398 Y CB -1.031 37.448 38.460 0.031 0.000 0.980 398 Y HN 0.199 nan 8.280 nan 0.000 0.493 399 L N 0.257 121.420 121.223 -0.100 0.000 1.956 399 L HA -0.278 4.062 4.340 -0.001 0.000 0.216 399 L C 2.066 178.893 176.870 -0.071 0.000 1.073 399 L CA 2.076 56.789 54.840 -0.210 0.000 0.762 399 L CB -0.568 41.311 42.059 -0.300 0.000 0.889 399 L HN 0.059 nan 8.230 nan 0.000 0.433 400 K N 0.086 120.464 120.400 -0.037 0.000 2.589 400 K HA 0.133 4.453 4.320 -0.001 0.000 0.204 400 K C 1.653 178.289 176.600 0.061 0.000 1.029 400 K CA 0.355 56.643 56.287 0.002 0.000 1.177 400 K CB 0.150 32.641 32.500 -0.015 0.000 0.902 400 K HN 0.264 nan 8.250 nan 0.000 0.501 401 A N 2.701 125.586 122.820 0.108 0.000 1.845 401 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 401 A C -0.595 177.105 177.584 0.194 0.000 1.195 401 A CA 1.071 53.218 52.037 0.183 0.000 0.616 401 A CB -1.284 17.881 19.000 0.275 0.000 0.832 401 A HN 0.159 nan 8.150 nan 0.000 0.443 402 P HA -0.073 nan 4.420 nan 0.000 0.231 402 P C 0.712 178.076 177.300 0.107 0.000 1.158 402 P CA 1.109 64.288 63.100 0.131 0.000 0.763 402 P CB -0.020 31.739 31.700 0.099 0.000 0.805 403 Q N -2.873 116.994 119.800 0.112 0.000 2.319 403 Q HA 0.033 4.373 4.340 -0.001 0.000 0.209 403 Q C 0.464 176.549 176.000 0.141 0.000 0.884 403 Q CA -0.069 55.793 55.803 0.098 0.000 0.938 403 Q CB -0.211 28.570 28.738 0.071 0.000 1.098 403 Q HN 0.289 nan 8.270 nan 0.000 0.517 404 H N 0.069 119.169 119.070 0.050 0.000 2.767 404 H HA 0.273 4.829 4.556 -0.001 0.000 0.316 404 H C 0.910 176.267 175.328 0.049 0.000 1.059 404 H CA 0.035 56.112 56.048 0.047 0.000 1.461 404 H CB 1.007 30.799 29.762 0.051 0.000 1.475 404 H HN 0.171 nan 8.280 nan 0.000 0.531 405 A N 4.326 127.013 122.820 -0.221 0.000 1.997 405 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 405 A C 1.069 178.469 177.584 -0.306 0.000 1.172 405 A CA 1.332 53.234 52.037 -0.223 0.000 0.645 405 A CB -0.344 18.571 19.000 -0.141 0.000 0.813 405 A HN 0.715 nan 8.150 nan 0.000 0.454 406 Q N -0.855 118.551 119.800 -0.656 0.000 2.361 406 Q HA 0.414 4.754 4.340 -0.001 0.000 0.250 406 Q C 0.428 176.355 176.000 -0.122 0.000 1.023 406 Q CA 0.180 55.783 55.803 -0.334 0.000 0.915 406 Q CB 1.358 29.906 28.738 -0.317 0.000 1.238 406 Q HN 0.539 nan 8.270 nan 0.000 0.451 407 Q N 0.319 120.105 119.800 -0.024 0.000 2.378 407 Q HA 0.171 4.511 4.340 -0.001 0.000 0.229 407 Q C 1.134 177.188 176.000 0.091 0.000 0.882 407 Q CA 0.518 56.350 55.803 0.048 0.000 0.936 407 Q CB 0.585 29.348 28.738 0.042 0.000 1.092 407 Q HN 0.606 nan 8.270 nan 0.000 0.535 408 S N 0.339 116.085 115.700 0.077 0.000 2.387 408 S HA -0.157 4.312 4.470 -0.001 0.000 0.230 408 S C 1.644 176.325 174.600 0.134 0.000 1.035 408 S CA 1.344 59.598 58.200 0.090 0.000 1.014 408 S CB -0.273 62.969 63.200 0.069 0.000 0.836 408 S HN 0.435 nan 8.310 nan 0.000 0.466 409 I N 1.068 121.733 120.570 0.158 0.000 2.315 409 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 409 I C 2.613 179.006 176.117 0.461 0.000 1.117 409 I CA 1.143 62.594 61.300 0.253 0.000 1.404 409 I CB -0.350 37.716 38.000 0.110 0.000 1.071 409 I HN 0.208 nan 8.210 nan 0.000 0.419 410 R N 0.559 121.308 120.500 0.415 0.000 2.066 410 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 410 R C 2.216 178.643 176.300 0.212 0.000 1.131 410 R CA 1.032 57.358 56.100 0.377 0.000 0.955 410 R CB -0.338 30.136 30.300 0.291 0.000 0.851 410 R HN 0.279 nan 8.270 nan 0.000 0.432 411 E N 1.029 121.329 120.200 0.167 0.000 2.160 411 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 411 E C 1.779 178.446 176.600 0.113 0.000 0.991 411 E CA 1.129 57.597 56.400 0.114 0.000 0.810 411 E CB -0.019 29.734 29.700 0.088 0.000 0.742 411 E HN 0.293 nan 8.360 nan 0.000 0.466 412 K N -0.303 120.184 120.400 0.144 0.000 2.031 412 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 412 K C 1.092 177.708 176.600 0.027 0.000 1.049 412 K CA 0.922 57.249 56.287 0.068 0.000 0.939 412 K CB -0.054 32.457 32.500 0.018 0.000 0.717 412 K HN 0.067 nan 8.250 nan 0.000 0.438 413 Y N 0.979 121.278 120.300 -0.001 0.000 2.537 413 Y HA 0.141 4.691 4.550 -0.001 0.000 0.303 413 Y C 1.007 176.888 175.900 -0.032 0.000 1.176 413 Y CA 0.208 58.287 58.100 -0.034 0.000 1.273 413 Y CB 0.434 38.778 38.460 -0.194 0.000 1.110 413 Y HN 0.001 nan 8.280 nan 0.000 0.518 414 K N -0.336 120.131 120.400 0.111 0.000 2.379 414 K HA -0.001 4.318 4.320 -0.001 0.000 0.194 414 K C 0.718 177.357 176.600 0.064 0.000 1.031 414 K CA -0.103 56.224 56.287 0.065 0.000 1.037 414 K CB 0.246 32.777 32.500 0.051 0.000 0.824 414 K HN 0.157 nan 8.250 nan 0.000 0.516 415 N N 0.625 119.383 118.700 0.096 0.000 2.444 415 N HA -0.043 4.696 4.740 -0.001 0.000 0.255 415 N C 0.800 176.291 175.510 -0.031 0.000 1.255 415 N CA 0.266 53.338 53.050 0.036 0.000 0.933 415 N CB 1.247 39.768 38.487 0.056 0.000 1.143 415 N HN 0.002 nan 8.380 nan 0.000 0.453 416 S N 2.343 117.983 115.700 -0.100 0.000 2.399 416 S HA -0.210 4.260 4.470 -0.001 0.000 0.231 416 S C 1.690 176.089 174.600 -0.334 0.000 1.022 416 S CA 1.183 59.281 58.200 -0.171 0.000 0.983 416 S CB -0.169 62.946 63.200 -0.143 0.000 0.803 416 S HN 0.731 nan 8.310 nan 0.000 0.480 417 K N 1.605 121.774 120.400 -0.386 0.000 2.074 417 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 417 K C 0.771 176.947 176.600 -0.708 0.000 1.048 417 K CA 1.563 57.477 56.287 -0.621 0.000 0.926 417 K CB -0.520 31.489 32.500 -0.818 0.000 0.713 417 K HN 0.573 nan 8.250 nan 0.000 0.444 418 Y N -0.412 119.790 120.300 -0.163 0.000 2.658 418 Y HA 0.250 4.799 4.550 -0.001 0.000 0.276 418 Y C -0.459 175.537 175.900 0.160 0.000 1.167 418 Y CA -0.220 57.882 58.100 0.004 0.000 1.230 418 Y CB -0.428 37.934 38.460 -0.163 0.000 1.144 418 Y HN 0.227 nan 8.280 nan 0.000 0.529 419 H N -1.283 117.835 119.070 0.081 0.000 2.921 419 H HA -0.185 4.371 4.556 -0.001 0.000 0.281 419 H C 1.757 177.130 175.328 0.074 0.000 1.165 419 H CA 0.771 56.858 56.048 0.065 0.000 1.151 419 H CB -1.485 28.317 29.762 0.067 0.000 1.311 419 H HN 0.589 nan 8.280 nan 0.000 0.361 420 G N -0.529 108.362 108.800 0.152 0.000 2.203 420 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.263 420 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.263 420 G C 1.274 176.212 174.900 0.064 0.000 1.012 420 G CA 1.089 46.246 45.100 0.096 0.000 0.749 420 G HN 1.167 nan 8.290 nan 0.000 0.512 421 V N -1.328 118.639 119.914 0.089 0.000 2.720 421 V HA -0.090 4.029 4.120 -0.001 0.000 0.256 421 V C 2.755 178.722 176.094 -0.213 0.000 1.082 421 V CA 2.639 64.942 62.300 0.004 0.000 1.101 421 V CB -0.715 31.150 31.823 0.071 0.000 0.693 421 V HN 1.238 nan 8.190 nan 0.000 0.479 422 S N 0.402 115.832 115.700 -0.449 0.000 2.447 422 S HA 0.018 4.488 4.470 -0.001 0.000 0.233 422 S C 1.819 176.302 174.600 -0.196 0.000 1.006 422 S CA 1.488 59.244 58.200 -0.739 0.000 0.957 422 S CB -0.675 62.048 63.200 -0.795 0.000 0.773 422 S HN 0.601 nan 8.310 nan 0.000 0.507 423 L N 0.640 121.813 121.223 -0.083 0.000 2.418 423 L HA 0.296 4.635 4.340 -0.001 0.000 0.218 423 L C 0.780 177.662 176.870 0.021 0.000 1.125 423 L CA 0.011 54.847 54.840 -0.006 0.000 0.835 423 L CB -0.291 41.773 42.059 0.009 0.000 0.953 423 L HN 0.277 nan 8.230 nan 0.000 0.454 424 L N 0.551 121.794 121.223 0.034 0.000 2.483 424 L HA -0.045 4.294 4.340 -0.001 0.000 0.275 424 L C 0.607 177.514 176.870 0.061 0.000 1.220 424 L CA -0.018 54.859 54.840 0.063 0.000 0.833 424 L CB -0.026 42.094 42.059 0.102 0.000 1.102 424 L HN 0.154 nan 8.230 nan 0.000 0.490 425 N N 3.196 121.915 118.700 0.031 0.000 2.488 425 N HA 0.228 4.968 4.740 -0.001 0.000 0.274 425 N C -2.275 173.202 175.510 -0.055 0.000 1.111 425 N CA -1.208 51.834 53.050 -0.015 0.000 0.974 425 N CB 0.909 39.391 38.487 -0.009 0.000 1.089 425 N HN 0.296 nan 8.380 nan 0.000 0.465 426 P HA 0.231 nan 4.420 nan 0.000 0.271 426 P C -2.669 174.564 177.300 -0.112 0.000 1.218 426 P CA -0.966 61.874 63.100 -0.433 0.000 0.780 426 P CB -0.131 30.961 31.700 -1.014 0.000 0.901 427 P HA 0.087 nan 4.420 nan 0.000 0.275 427 P C 0.466 177.904 177.300 0.231 0.000 1.228 427 P CA 0.073 63.265 63.100 0.154 0.000 0.786 427 P CB 0.791 32.665 31.700 0.290 0.000 0.927 428 E N 0.539 120.852 120.200 0.189 0.000 2.481 428 E HA 0.096 4.445 4.350 -0.001 0.000 0.198 428 E C -0.217 176.523 176.600 0.234 0.000 1.027 428 E CA 0.056 56.600 56.400 0.239 0.000 0.900 428 E CB 0.162 29.918 29.700 0.094 0.000 0.993 428 E HN 0.330 nan 8.360 nan 0.000 0.482 429 T N 0.005 114.616 114.554 0.095 0.000 2.916 429 T HA 0.586 4.935 4.350 -0.001 0.000 0.305 429 T C 0.140 174.751 174.700 -0.148 0.000 1.119 429 T CA -0.615 61.463 62.100 -0.037 0.000 1.008 429 T CB 1.163 70.051 68.868 0.032 0.000 1.129 429 T HN 0.039 nan 8.240 nan 0.000 0.480 430 L N 2.781 123.811 121.223 -0.322 0.000 3.031 430 L HA 0.601 4.941 4.340 -0.001 0.000 0.167 430 L C 0.896 177.622 176.870 -0.240 0.000 1.203 430 L CA -0.279 54.200 54.840 -0.602 0.000 0.857 430 L CB 0.355 41.999 42.059 -0.692 0.000 1.368 430 L HN 0.535 nan 8.230 nan 0.000 0.534 431 N N 0.754 119.354 118.700 -0.168 0.000 2.679 431 N HA 0.252 4.991 4.740 -0.001 0.000 0.240 431 N C -1.048 174.423 175.510 -0.066 0.000 1.537 431 N CA -0.211 52.803 53.050 -0.060 0.000 0.793 431 N CB 1.265 39.731 38.487 -0.036 0.000 1.391 431 N HN 0.045 nan 8.380 nan 0.000 0.524 432 L N 0.000 121.190 121.223 -0.055 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 432 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502