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 1ol1_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 0.000 176.013 176.094 -0.134 0.000 1.182 175 V CA 0.000 62.300 62.300 0.001 0.000 1.235 175 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 176 P HA 0.068 nan 4.420 nan 0.000 0.234 176 P C 0.043 177.187 177.300 -0.260 0.000 1.457 176 P CA 0.870 63.856 63.100 -0.189 0.000 0.891 176 P CB -0.164 31.639 31.700 0.173 0.000 1.734 177 D N -2.405 117.752 120.400 -0.405 0.000 2.500 177 D HA 0.125 4.764 4.640 -0.002 0.000 0.217 177 D C 0.548 176.531 176.300 -0.528 0.000 1.159 177 D CA 0.114 53.832 54.000 -0.471 0.000 0.828 177 D CB 0.354 40.774 40.800 -0.634 0.000 1.039 177 D HN 0.190 nan 8.370 nan 0.000 0.512 178 Y N -1.725 118.403 120.300 -0.287 0.000 2.590 178 Y HA 0.210 4.759 4.550 -0.002 0.000 0.263 178 Y C 1.268 177.105 175.900 -0.104 0.000 1.069 178 Y CA -0.368 57.628 58.100 -0.173 0.000 1.242 178 Y CB 0.465 38.828 38.460 -0.162 0.000 1.357 178 Y HN 0.006 nan 8.280 nan 0.000 0.556 179 H N 0.430 119.606 119.070 0.177 0.000 3.392 179 H HA -0.181 4.374 4.556 -0.002 0.000 0.304 179 H C 1.652 177.085 175.328 0.174 0.000 0.986 179 H CA 1.344 57.483 56.048 0.151 0.000 1.012 179 H CB -0.166 29.666 29.762 0.116 0.000 1.682 179 H HN 0.022 nan 8.280 nan 0.000 0.978 180 E N 0.422 120.821 120.200 0.331 0.000 2.722 180 E HA -0.368 3.981 4.350 -0.002 0.000 0.245 180 E C 1.841 178.590 176.600 0.248 0.000 1.004 180 E CA 2.289 58.845 56.400 0.260 0.000 1.405 180 E CB -0.726 29.080 29.700 0.176 0.000 1.325 180 E HN 0.532 nan 8.360 nan 0.000 0.479 181 D N 0.041 120.560 120.400 0.199 0.000 2.116 181 D HA -0.141 4.498 4.640 -0.002 0.000 0.193 181 D C 2.220 178.633 176.300 0.189 0.000 0.998 181 D CA 1.093 55.196 54.000 0.172 0.000 0.836 181 D CB -0.513 40.382 40.800 0.158 0.000 0.951 181 D HN 0.285 nan 8.370 nan 0.000 0.449 182 I N 0.357 121.043 120.570 0.193 0.000 2.127 182 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 182 I C 2.523 178.763 176.117 0.205 0.000 1.075 182 I CA 1.215 62.627 61.300 0.188 0.000 1.334 182 I CB -0.338 37.753 38.000 0.152 0.000 1.040 182 I HN 0.189 nan 8.210 nan 0.000 0.405 183 H N 0.882 120.043 119.070 0.151 0.000 2.265 183 H HA -0.210 4.345 4.556 -0.002 0.000 0.295 183 H C 2.227 177.673 175.328 0.198 0.000 1.084 183 H CA 2.450 58.597 56.048 0.166 0.000 1.261 183 H CB -0.134 29.734 29.762 0.177 0.000 1.360 183 H HN 0.228 nan 8.280 nan 0.000 0.487 184 T N 0.317 114.912 114.554 0.069 0.000 2.649 184 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 184 T C 1.747 176.475 174.700 0.048 0.000 1.036 184 T CA 2.029 64.149 62.100 0.034 0.000 1.157 184 T CB -0.760 68.183 68.868 0.125 0.000 0.861 184 T HN 0.475 nan 8.240 nan 0.000 0.445 185 Y N 1.202 121.500 120.300 -0.003 0.000 2.243 185 Y HA 0.127 4.676 4.550 -0.002 0.000 0.293 185 Y C 2.022 177.919 175.900 -0.004 0.000 1.124 185 Y CA 0.726 58.827 58.100 0.002 0.000 1.159 185 Y CB -0.422 38.042 38.460 0.008 0.000 1.008 185 Y HN 0.124 nan 8.280 nan 0.000 0.527 186 L N -0.122 121.074 121.223 -0.045 0.000 2.079 186 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 186 L C 2.432 179.329 176.870 0.045 0.000 1.081 186 L CA 1.202 55.975 54.840 -0.112 0.000 0.752 186 L CB -0.506 41.400 42.059 -0.255 0.000 0.896 186 L HN 0.089 nan 8.230 nan 0.000 0.433 187 R N -0.012 120.506 120.500 0.030 0.000 2.280 187 R HA -0.106 4.233 4.340 -0.002 0.000 0.207 187 R C 1.896 178.179 176.300 -0.030 0.000 1.043 187 R CA 0.709 56.820 56.100 0.018 0.000 1.006 187 R CB -0.071 30.138 30.300 -0.151 0.000 0.885 187 R HN 0.531 nan 8.270 nan 0.000 0.467 188 E N -0.569 119.572 120.200 -0.098 0.000 2.127 188 E HA -0.027 4.322 4.350 -0.002 0.000 0.191 188 E C 1.454 177.953 176.600 -0.170 0.000 0.964 188 E CA 0.200 56.528 56.400 -0.120 0.000 0.832 188 E CB 0.269 29.897 29.700 -0.120 0.000 0.790 188 E HN -0.013 nan 8.360 nan 0.000 0.465 189 M N 1.549 120.971 119.600 -0.297 0.000 2.394 189 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 189 M C 2.045 178.278 176.300 -0.112 0.000 1.073 189 M CA 1.180 56.308 55.300 -0.287 0.000 1.111 189 M CB -0.627 31.708 32.600 -0.443 0.000 1.401 189 M HN 0.275 nan 8.290 nan 0.000 0.448 190 E N -0.080 120.095 120.200 -0.042 0.000 2.204 190 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 190 E C 1.605 178.220 176.600 0.024 0.000 0.989 190 E CA 1.224 57.648 56.400 0.041 0.000 0.824 190 E CB -0.095 29.690 29.700 0.142 0.000 0.756 190 E HN 0.280 nan 8.360 nan 0.000 0.477 191 V N 1.270 121.185 119.914 0.001 0.000 2.591 191 V HA -0.149 3.970 4.120 -0.002 0.000 0.249 191 V C 2.086 178.176 176.094 -0.005 0.000 1.053 191 V CA 1.920 64.221 62.300 0.003 0.000 1.068 191 V CB -0.313 31.510 31.823 0.000 0.000 0.689 191 V HN 0.207 nan 8.190 nan 0.000 0.462 192 K N -0.650 119.737 120.400 -0.021 0.000 2.228 192 K HA -0.011 4.308 4.320 -0.002 0.000 0.202 192 K C 1.525 178.115 176.600 -0.015 0.000 1.051 192 K CA 1.016 57.291 56.287 -0.021 0.000 0.960 192 K CB -0.202 32.279 32.500 -0.032 0.000 0.743 192 K HN 0.366 nan 8.250 nan 0.000 0.458 193 C N 2.073 121.366 119.300 -0.011 0.000 2.396 193 C HA 0.200 4.659 4.460 -0.002 0.000 0.334 193 C C 0.491 175.491 174.990 0.015 0.000 1.313 193 C CA -0.738 58.281 59.018 0.001 0.000 1.719 193 C CB -1.434 26.310 27.740 0.007 0.000 1.893 193 C HN 0.223 nan 8.230 nan 0.000 0.589 194 K N 2.277 122.684 120.400 0.011 0.000 2.172 194 K HA 0.348 4.667 4.320 -0.002 0.000 0.276 194 K C -2.287 174.318 176.600 0.009 0.000 1.013 194 K CA -0.865 55.433 56.287 0.019 0.000 0.913 194 K CB 1.074 33.584 32.500 0.018 0.000 1.055 194 K HN 0.112 nan 8.250 nan 0.000 0.461 195 P HA 0.242 nan 4.420 nan 0.000 0.278 195 P C -1.181 176.137 177.300 0.030 0.000 1.266 195 P CA -0.679 62.422 63.100 0.001 0.000 0.807 195 P CB 0.573 32.283 31.700 0.016 0.000 1.094 196 K N 0.268 120.689 120.400 0.036 0.000 2.298 196 K HA 0.120 4.439 4.320 -0.002 0.000 0.280 196 K C 1.128 177.826 176.600 0.163 0.000 1.032 196 K CA -0.209 56.126 56.287 0.080 0.000 0.958 196 K CB 0.047 32.590 32.500 0.071 0.000 0.978 196 K HN 0.263 nan 8.250 nan 0.000 0.472 197 V N 0.221 120.183 119.914 0.080 0.000 2.788 197 V HA 0.187 4.306 4.120 -0.002 0.000 0.251 197 V C 0.922 177.022 176.094 0.011 0.000 1.068 197 V CA 1.284 63.608 62.300 0.040 0.000 1.090 197 V CB -0.238 31.570 31.823 -0.025 0.000 0.710 197 V HN 0.588 nan 8.190 nan 0.000 0.467 198 G N -0.326 108.487 108.800 0.022 0.000 4.829 198 G HA2 0.365 4.324 3.960 -0.002 0.000 0.320 198 G HA3 0.365 4.324 3.960 -0.002 0.000 0.320 198 G C 0.213 175.128 174.900 0.025 0.000 1.445 198 G CA 0.338 45.424 45.100 -0.023 0.000 1.151 198 G HN 0.660 nan 8.290 nan 0.000 0.572 199 Y N -0.246 120.045 120.300 -0.016 0.000 2.522 199 Y HA 0.319 4.868 4.550 -0.002 0.000 0.277 199 Y C 2.038 177.935 175.900 -0.004 0.000 1.104 199 Y CA 0.083 58.176 58.100 -0.011 0.000 1.260 199 Y CB 0.080 38.536 38.460 -0.007 0.000 1.151 199 Y HN 0.237 nan 8.280 nan 0.000 0.539 200 M N 2.320 121.429 119.600 -0.817 0.000 2.374 200 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 200 M C 1.943 178.121 176.300 -0.205 0.000 1.067 200 M CA 1.380 56.319 55.300 -0.601 0.000 1.103 200 M CB -0.758 31.479 32.600 -0.604 0.000 1.402 200 M HN 0.539 nan 8.290 nan 0.000 0.444 201 K N -1.266 119.045 120.400 -0.149 0.000 2.356 201 K HA -0.046 4.273 4.320 -0.002 0.000 0.195 201 K C 1.458 178.041 176.600 -0.029 0.000 1.037 201 K CA 0.654 56.897 56.287 -0.075 0.000 1.014 201 K CB 0.020 32.477 32.500 -0.071 0.000 0.815 201 K HN 0.178 nan 8.250 nan 0.000 0.507 202 K N 0.915 121.313 120.400 -0.002 0.000 2.459 202 K HA 0.097 4.416 4.320 -0.002 0.000 0.193 202 K C 0.167 176.785 176.600 0.032 0.000 1.030 202 K CA 0.192 56.491 56.287 0.019 0.000 1.026 202 K CB 0.443 32.965 32.500 0.036 0.000 0.809 202 K HN 0.140 nan 8.250 nan 0.000 0.504 203 Q N 0.578 120.401 119.800 0.039 0.000 2.337 203 Q HA 0.085 4.424 4.340 -0.002 0.000 0.255 203 Q C -2.036 173.979 176.000 0.026 0.000 0.997 203 Q CA -1.547 54.288 55.803 0.053 0.000 0.925 203 Q CB 1.252 30.047 28.738 0.095 0.000 1.212 203 Q HN 0.024 nan 8.270 nan 0.000 0.436 204 P HA -0.154 nan 4.420 nan 0.000 0.215 204 P C 0.543 177.853 177.300 0.016 0.000 1.157 204 P CA 1.274 64.383 63.100 0.015 0.000 0.868 204 P CB 0.488 32.197 31.700 0.016 0.000 0.788 205 D N -1.773 118.642 120.400 0.025 0.000 2.380 205 D HA 0.102 4.741 4.640 -0.002 0.000 0.212 205 D C 0.961 177.276 176.300 0.026 0.000 1.021 205 D CA 0.009 54.024 54.000 0.024 0.000 0.884 205 D CB 0.222 41.039 40.800 0.029 0.000 1.001 205 D HN 0.151 nan 8.370 nan 0.000 0.506 206 I N -2.716 117.875 120.570 0.035 0.000 3.100 206 I HA 0.633 4.802 4.170 -0.002 0.000 0.312 206 I C -0.579 175.549 176.117 0.018 0.000 1.063 206 I CA -0.460 60.864 61.300 0.039 0.000 1.031 206 I CB 2.347 40.390 38.000 0.071 0.000 1.243 206 I HN -0.323 nan 8.210 nan 0.000 0.483 207 T N 1.267 115.829 114.554 0.012 0.000 2.889 207 T HA 0.239 4.588 4.350 -0.002 0.000 0.315 207 T C 0.284 174.977 174.700 -0.012 0.000 1.291 207 T CA -0.469 61.624 62.100 -0.013 0.000 1.028 207 T CB 1.794 70.659 68.868 -0.005 0.000 1.235 207 T HN 0.772 nan 8.240 nan 0.000 0.491 208 N N 0.616 119.294 118.700 -0.037 0.000 2.137 208 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 208 N C 2.030 177.556 175.510 0.026 0.000 1.017 208 N CA 1.516 54.553 53.050 -0.021 0.000 0.859 208 N CB 0.092 38.558 38.487 -0.035 0.000 1.002 208 N HN 0.472 nan 8.380 nan 0.000 0.428 209 S N 0.265 115.980 115.700 0.024 0.000 2.414 209 S HA -0.013 4.456 4.470 -0.002 0.000 0.227 209 S C 1.854 176.486 174.600 0.052 0.000 1.022 209 S CA 0.529 58.754 58.200 0.042 0.000 0.958 209 S CB -0.094 63.118 63.200 0.020 0.000 0.797 209 S HN 0.204 nan 8.310 nan 0.000 0.493 210 M N 0.830 120.456 119.600 0.042 0.000 2.149 210 M HA -0.079 4.400 4.480 -0.002 0.000 0.261 210 M C 2.572 178.916 176.300 0.074 0.000 1.064 210 M CA 1.470 56.800 55.300 0.050 0.000 1.102 210 M CB -0.635 31.990 32.600 0.043 0.000 1.369 210 M HN 0.380 nan 8.290 nan 0.000 0.408 211 R N 0.581 121.128 120.500 0.079 0.000 2.115 211 R HA -0.046 4.293 4.340 -0.002 0.000 0.226 211 R C 2.223 178.587 176.300 0.107 0.000 1.100 211 R CA 1.252 57.414 56.100 0.102 0.000 0.980 211 R CB -0.095 30.265 30.300 0.100 0.000 0.875 211 R HN 0.346 nan 8.270 nan 0.000 0.445 212 A N 1.156 124.039 122.820 0.105 0.000 1.873 212 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 212 A C 2.103 179.767 177.584 0.134 0.000 1.186 212 A CA 1.161 53.273 52.037 0.125 0.000 0.616 212 A CB -0.463 18.636 19.000 0.165 0.000 0.823 212 A HN 0.306 nan 8.150 nan 0.000 0.442 213 I N -0.717 119.928 120.570 0.125 0.000 2.208 213 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 213 I C 2.471 178.692 176.117 0.173 0.000 1.097 213 I CA 1.471 62.849 61.300 0.130 0.000 1.363 213 I CB -0.259 37.793 38.000 0.087 0.000 1.051 213 I HN 0.428 nan 8.210 nan 0.000 0.413 214 L N 0.222 121.544 121.223 0.165 0.000 2.027 214 L HA -0.147 4.192 4.340 -0.002 0.000 0.206 214 L C 2.326 179.361 176.870 0.275 0.000 1.074 214 L CA 1.724 56.703 54.840 0.232 0.000 0.745 214 L CB -0.277 41.887 42.059 0.176 0.000 0.898 214 L HN -0.035 nan 8.230 nan 0.000 0.433 215 V N -0.455 119.560 119.914 0.170 0.000 2.548 215 V HA -0.238 3.881 4.120 -0.002 0.000 0.249 215 V C 2.185 178.336 176.094 0.096 0.000 1.055 215 V CA 1.700 64.062 62.300 0.105 0.000 1.065 215 V CB -0.697 31.156 31.823 0.051 0.000 0.681 215 V HN 0.528 nan 8.190 nan 0.000 0.462 216 D N -0.792 119.685 120.400 0.129 0.000 2.104 216 D HA -0.276 4.363 4.640 -0.002 0.000 0.194 216 D C 1.872 178.275 176.300 0.172 0.000 0.994 216 D CA 1.689 55.768 54.000 0.132 0.000 0.830 216 D CB -0.211 40.679 40.800 0.151 0.000 0.959 216 D HN 0.534 nan 8.370 nan 0.000 0.452 217 W N 0.761 122.097 121.300 0.060 0.000 2.363 217 W HA -0.080 4.578 4.660 -0.002 0.000 0.296 217 W C 1.619 178.184 176.519 0.077 0.000 1.212 217 W CA 1.152 58.538 57.345 0.067 0.000 1.260 217 W CB -0.358 29.142 29.460 0.067 0.000 1.131 217 W HN 0.051 nan 8.180 nan 0.000 0.530 218 L N -0.443 120.731 121.223 -0.081 0.000 2.217 218 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 218 L C 2.266 179.037 176.870 -0.165 0.000 1.107 218 L CA 0.669 55.357 54.840 -0.254 0.000 0.783 218 L CB -0.938 41.080 42.059 -0.069 0.000 0.919 218 L HN -0.172 nan 8.230 nan 0.000 0.442 219 V N 0.128 120.003 119.914 -0.065 0.000 2.407 219 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 219 V C 2.451 178.524 176.094 -0.035 0.000 1.055 219 V CA 2.104 64.391 62.300 -0.021 0.000 1.049 219 V CB -0.253 31.587 31.823 0.028 0.000 0.662 219 V HN 0.519 nan 8.190 nan 0.000 0.455 220 E N -0.129 120.033 120.200 -0.063 0.000 2.112 220 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 220 E C 2.148 178.680 176.600 -0.113 0.000 0.979 220 E CA 1.103 57.470 56.400 -0.055 0.000 0.814 220 E CB 0.019 29.718 29.700 -0.001 0.000 0.762 220 E HN 0.352 nan 8.360 nan 0.000 0.460 221 V N 0.817 120.554 119.914 -0.295 0.000 2.380 221 V HA -0.243 3.876 4.120 -0.002 0.000 0.251 221 V C 2.308 178.389 176.094 -0.022 0.000 1.063 221 V CA 1.987 64.138 62.300 -0.249 0.000 1.055 221 V CB -0.808 30.683 31.823 -0.554 0.000 0.657 221 V HN 0.551 nan 8.190 nan 0.000 0.455 222 G N -0.832 107.942 108.800 -0.043 0.000 2.464 222 G HA2 -0.131 3.829 3.960 -0.002 0.000 0.217 222 G HA3 -0.131 3.829 3.960 -0.002 0.000 0.217 222 G C 1.437 176.367 174.900 0.050 0.000 1.138 222 G CA 0.308 45.425 45.100 0.029 0.000 0.793 222 G HN 0.491 nan 8.290 nan 0.000 0.539 223 E N 0.864 121.076 120.200 0.020 0.000 2.072 223 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 223 E C 2.309 178.899 176.600 -0.018 0.000 0.985 223 E CA 0.843 57.247 56.400 0.008 0.000 0.801 223 E CB -0.274 29.427 29.700 0.001 0.000 0.750 223 E HN 0.317 nan 8.360 nan 0.000 0.452 224 E N 0.042 120.223 120.200 -0.032 0.000 2.118 224 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 224 E C 0.932 177.327 176.600 -0.342 0.000 0.992 224 E CA 1.003 57.295 56.400 -0.180 0.000 0.804 224 E CB -0.186 29.392 29.700 -0.203 0.000 0.741 224 E HN 0.341 nan 8.360 nan 0.000 0.458 225 Y N -0.106 120.152 120.300 -0.070 0.000 2.555 225 Y HA 0.270 4.819 4.550 -0.002 0.000 0.259 225 Y C -0.107 175.772 175.900 -0.034 0.000 1.179 225 Y CA -0.252 57.807 58.100 -0.068 0.000 1.230 225 Y CB 0.141 38.530 38.460 -0.119 0.000 1.146 225 Y HN -0.169 nan 8.280 nan 0.000 0.526 226 K N 0.657 121.095 120.400 0.063 0.000 3.156 226 K HA -0.218 4.101 4.320 -0.002 0.000 0.266 226 K C -0.533 176.111 176.600 0.073 0.000 0.966 226 K CA 0.250 56.563 56.287 0.043 0.000 0.719 226 K CB -1.917 30.592 32.500 0.015 0.000 1.333 226 K HN 0.401 nan 8.250 nan 0.000 0.468 227 L N 0.861 122.140 121.223 0.093 0.000 2.472 227 L HA 0.083 4.422 4.340 -0.002 0.000 0.260 227 L C 1.307 178.224 176.870 0.079 0.000 1.209 227 L CA -0.522 54.372 54.840 0.089 0.000 0.817 227 L CB 0.280 42.395 42.059 0.094 0.000 1.106 227 L HN 0.181 nan 8.230 nan 0.000 0.479 228 Q N 0.932 120.779 119.800 0.080 0.000 2.368 228 Q HA 0.095 4.434 4.340 -0.002 0.000 0.237 228 Q C 0.508 176.570 176.000 0.103 0.000 0.987 228 Q CA -0.261 55.593 55.803 0.085 0.000 0.896 228 Q CB 0.628 29.409 28.738 0.071 0.000 1.241 228 Q HN 0.440 nan 8.270 nan 0.000 0.485 229 N N 1.227 120.004 118.700 0.128 0.000 2.331 229 N HA -0.164 4.575 4.740 -0.002 0.000 0.180 229 N C 1.385 177.010 175.510 0.193 0.000 1.019 229 N CA 0.852 54.007 53.050 0.175 0.000 0.881 229 N CB 0.120 38.737 38.487 0.216 0.000 0.972 229 N HN 0.606 nan 8.380 nan 0.000 0.435 230 E N 0.370 120.643 120.200 0.121 0.000 2.204 230 E HA -0.066 4.283 4.350 -0.002 0.000 0.194 230 E C 1.323 177.986 176.600 0.105 0.000 0.989 230 E CA 1.232 57.690 56.400 0.096 0.000 0.824 230 E CB -0.194 29.541 29.700 0.060 0.000 0.756 230 E HN 0.170 nan 8.360 nan 0.000 0.477 231 T N 0.797 115.408 114.554 0.095 0.000 2.821 231 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 231 T C 1.604 176.314 174.700 0.016 0.000 1.046 231 T CA 1.195 63.333 62.100 0.064 0.000 1.139 231 T CB -0.267 68.650 68.868 0.080 0.000 0.871 231 T HN 0.207 nan 8.240 nan 0.000 0.454 232 L N 0.423 121.675 121.223 0.049 0.000 2.044 232 L HA 0.072 4.411 4.340 -0.002 0.000 0.205 232 L C 2.168 179.001 176.870 -0.062 0.000 1.075 232 L CA 1.874 56.710 54.840 -0.008 0.000 0.747 232 L CB -0.823 41.244 42.059 0.013 0.000 0.903 232 L HN 0.181 nan 8.230 nan 0.000 0.435 233 H N -0.377 118.662 119.070 -0.050 0.000 2.319 233 H HA -0.163 4.392 4.556 -0.002 0.000 0.297 233 H C 2.211 177.447 175.328 -0.153 0.000 1.097 233 H CA 2.560 58.566 56.048 -0.069 0.000 1.285 233 H CB -0.351 29.390 29.762 -0.035 0.000 1.368 233 H HN 0.296 nan 8.280 nan 0.000 0.495 234 L N -0.549 120.619 121.223 -0.092 0.000 2.083 234 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 234 L C 2.651 179.032 176.870 -0.815 0.000 1.083 234 L CA 0.864 55.472 54.840 -0.387 0.000 0.752 234 L CB -0.424 41.441 42.059 -0.323 0.000 0.899 234 L HN 0.360 nan 8.230 nan 0.000 0.433 235 A N -0.589 121.923 122.820 -0.513 0.000 1.898 235 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 235 A C 2.309 179.721 177.584 -0.287 0.000 1.181 235 A CA 1.516 53.282 52.037 -0.451 0.000 0.620 235 A CB -0.731 18.154 19.000 -0.192 0.000 0.819 235 A HN 0.178 nan 8.150 nan 0.000 0.442 236 V N 1.261 121.060 119.914 -0.192 0.000 2.343 236 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 236 V C 2.527 178.587 176.094 -0.056 0.000 1.051 236 V CA 2.106 64.352 62.300 -0.090 0.000 1.036 236 V CB -0.963 30.804 31.823 -0.093 0.000 0.654 236 V HN 0.725 nan 8.190 nan 0.000 0.451 237 N N -0.312 118.324 118.700 -0.106 0.000 2.094 237 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 237 N C 1.901 177.495 175.510 0.141 0.000 1.023 237 N CA 1.978 55.028 53.050 0.001 0.000 0.857 237 N CB -0.184 38.293 38.487 -0.016 0.000 1.013 237 N HN 0.507 nan 8.380 nan 0.000 0.426 238 Y N 1.093 121.375 120.300 -0.030 0.000 2.200 238 Y HA -0.026 4.523 4.550 -0.002 0.000 0.290 238 Y C 2.497 178.398 175.900 0.003 0.000 1.137 238 Y CA 0.218 58.298 58.100 -0.034 0.000 1.163 238 Y CB -0.911 37.505 38.460 -0.072 0.000 0.988 238 Y HN 0.026 nan 8.280 nan 0.000 0.518 239 I N 0.071 120.730 120.570 0.148 0.000 2.286 239 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 239 I C 1.835 177.997 176.117 0.075 0.000 1.115 239 I CA 1.581 62.944 61.300 0.105 0.000 1.392 239 I CB -0.282 37.762 38.000 0.073 0.000 1.065 239 I HN 0.056 nan 8.210 nan 0.000 0.418 240 D N 0.234 120.649 120.400 0.025 0.000 2.183 240 D HA -0.072 4.567 4.640 -0.002 0.000 0.203 240 D C 2.257 178.410 176.300 -0.244 0.000 0.969 240 D CA 0.905 54.826 54.000 -0.131 0.000 0.842 240 D CB -0.089 40.717 40.800 0.010 0.000 0.957 240 D HN 0.233 nan 8.370 nan 0.000 0.484 241 R N -0.891 119.574 120.500 -0.059 0.000 2.246 241 R HA 0.063 4.402 4.340 -0.002 0.000 0.199 241 R C 1.772 178.028 176.300 -0.074 0.000 0.984 241 R CA -0.041 56.017 56.100 -0.071 0.000 1.015 241 R CB -0.003 30.299 30.300 0.005 0.000 0.930 241 R HN 0.167 nan 8.270 nan 0.000 0.475 242 F N 0.812 120.674 119.950 -0.146 0.000 2.187 242 F HA -0.004 4.523 4.527 -0.001 0.000 0.295 242 F C 1.578 177.283 175.800 -0.158 0.000 1.091 242 F CA 1.081 59.006 58.000 -0.125 0.000 1.308 242 F CB 0.184 39.136 39.000 -0.079 0.000 1.030 242 F HN -0.125 nan 8.300 nan 0.000 0.487 243 L N 0.010 121.155 121.223 -0.130 0.000 2.599 243 L HA -0.009 4.330 4.340 -0.002 0.000 0.230 243 L C 1.578 178.236 176.870 -0.353 0.000 1.141 243 L CA 0.494 55.207 54.840 -0.211 0.000 0.877 243 L CB -0.549 41.441 42.059 -0.114 0.000 1.009 243 L HN 0.142 nan 8.230 nan 0.000 0.447 244 S N -1.891 113.573 115.700 -0.394 0.000 2.548 244 S HA 0.023 4.492 4.470 -0.002 0.000 0.215 244 S C 1.484 175.990 174.600 -0.157 0.000 0.976 244 S CA 0.414 58.464 58.200 -0.250 0.000 0.908 244 S CB 0.216 63.281 63.200 -0.225 0.000 0.781 244 S HN 0.502 nan 8.310 nan 0.000 0.519 245 S N -0.341 115.225 115.700 -0.223 0.000 2.744 245 S HA 0.426 4.895 4.470 -0.002 0.000 0.265 245 S C 0.034 174.483 174.600 -0.252 0.000 1.065 245 S CA -0.531 57.548 58.200 -0.201 0.000 1.191 245 S CB 0.088 63.169 63.200 -0.199 0.000 1.150 245 S HN 0.177 nan 8.310 nan 0.000 0.646 246 M N 2.960 122.347 119.600 -0.356 0.000 2.190 246 M HA 0.526 5.005 4.480 -0.002 0.000 0.312 246 M C -0.793 175.429 176.300 -0.131 0.000 0.990 246 M CA -0.410 54.692 55.300 -0.330 0.000 0.927 246 M CB 1.187 33.348 32.600 -0.731 0.000 1.571 246 M HN 0.079 nan 8.290 nan 0.000 0.427 247 S N 2.205 117.874 115.700 -0.051 0.000 2.565 247 S HA 0.683 5.152 4.470 -0.002 0.000 0.276 247 S C 0.139 174.768 174.600 0.048 0.000 1.326 247 S CA -0.770 57.439 58.200 0.015 0.000 1.045 247 S CB 1.349 64.557 63.200 0.013 0.000 0.918 247 S HN 0.526 nan 8.310 nan 0.000 0.505 248 V N 3.098 123.060 119.914 0.081 0.000 2.789 248 V HA 0.366 4.485 4.120 -0.002 0.000 0.311 248 V C -0.559 175.579 176.094 0.072 0.000 1.073 248 V CA -0.933 61.425 62.300 0.098 0.000 0.921 248 V CB 1.896 33.807 31.823 0.146 0.000 1.009 248 V HN 0.643 nan 8.190 nan 0.000 0.426 249 L N 4.452 125.710 121.223 0.059 0.000 2.418 249 L HA 0.424 4.763 4.340 -0.002 0.000 0.265 249 L C 1.901 178.803 176.870 0.052 0.000 1.143 249 L CA 0.162 55.032 54.840 0.049 0.000 0.809 249 L CB 0.764 42.848 42.059 0.042 0.000 1.124 249 L HN 0.764 nan 8.230 nan 0.000 0.456 250 R N 1.338 121.864 120.500 0.043 0.000 2.293 250 R HA -0.051 4.288 4.340 -0.002 0.000 0.219 250 R C 1.111 177.439 176.300 0.046 0.000 1.091 250 R CA 1.199 57.324 56.100 0.041 0.000 1.004 250 R CB -0.656 29.660 30.300 0.027 0.000 0.865 250 R HN 0.752 nan 8.270 nan 0.000 0.469 251 G N 0.859 109.693 108.800 0.056 0.000 2.744 251 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.211 251 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.211 251 G C 1.213 176.208 174.900 0.158 0.000 1.146 251 G CA -0.219 44.929 45.100 0.080 0.000 0.787 251 G HN 0.102 nan 8.290 nan 0.000 0.534 252 K N -0.002 120.457 120.400 0.098 0.000 2.358 252 K HA 0.278 4.597 4.320 -0.002 0.000 0.200 252 K C 1.705 178.290 176.600 -0.024 0.000 1.030 252 K CA -0.417 55.892 56.287 0.037 0.000 1.097 252 K CB 0.585 33.090 32.500 0.007 0.000 0.862 252 K HN 0.224 nan 8.250 nan 0.000 0.534 253 L N 1.972 123.216 121.223 0.034 0.000 2.046 253 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 253 L C 2.355 179.226 176.870 0.003 0.000 1.077 253 L CA 1.957 56.813 54.840 0.027 0.000 0.747 253 L CB -0.339 41.754 42.059 0.057 0.000 0.896 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.475 118.350 119.800 0.042 0.000 2.369 254 Q HA -0.177 4.162 4.340 -0.002 0.000 0.206 254 Q C 2.053 178.060 176.000 0.012 0.000 0.963 254 Q CA 1.046 56.876 55.803 0.044 0.000 0.894 254 Q CB -0.027 28.726 28.738 0.025 0.000 0.965 254 Q HN 0.499 nan 8.270 nan 0.000 0.475 255 L N -0.535 120.497 121.223 -0.317 0.000 2.068 255 L HA -0.056 4.283 4.340 -0.002 0.000 0.204 255 L C 2.071 178.749 176.870 -0.321 0.000 1.076 255 L CA 1.191 55.638 54.840 -0.655 0.000 0.753 255 L CB -0.564 40.798 42.059 -1.161 0.000 0.910 255 L HN 0.052 nan 8.230 nan 0.000 0.439 256 V N 0.163 119.916 119.914 -0.269 0.000 2.392 256 V HA -0.219 3.900 4.120 -0.002 0.000 0.249 256 V C 2.490 178.462 176.094 -0.203 0.000 1.059 256 V CA 1.841 63.946 62.300 -0.325 0.000 1.051 256 V CB -1.125 30.512 31.823 -0.309 0.000 0.658 256 V HN 0.658 nan 8.190 nan 0.000 0.455 257 G N -1.402 107.370 108.800 -0.047 0.000 2.403 257 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 257 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 257 G C 1.687 176.653 174.900 0.110 0.000 1.154 257 G CA 1.321 46.469 45.100 0.082 0.000 0.784 257 G HN 0.462 nan 8.290 nan 0.000 0.538 258 T N 1.521 116.151 114.554 0.127 0.000 2.777 258 T HA 0.074 4.423 4.350 -0.002 0.000 0.266 258 T C 2.771 177.403 174.700 -0.114 0.000 1.040 258 T CA 1.319 63.505 62.100 0.143 0.000 1.141 258 T CB -0.280 68.726 68.868 0.229 0.000 0.868 258 T HN 0.331 nan 8.240 nan 0.000 0.444 259 A N 0.983 123.709 122.820 -0.156 0.000 2.067 259 A HA 0.289 4.608 4.320 -0.002 0.000 0.219 259 A C 2.468 179.943 177.584 -0.182 0.000 1.158 259 A CA 1.524 53.433 52.037 -0.213 0.000 0.661 259 A CB -0.697 18.171 19.000 -0.221 0.000 0.801 259 A HN 0.490 nan 8.150 nan 0.000 0.452 260 A N -0.964 121.784 122.820 -0.121 0.000 1.898 260 A HA 0.025 4.344 4.320 -0.002 0.000 0.214 260 A C 2.093 179.655 177.584 -0.036 0.000 1.183 260 A CA 1.748 53.791 52.037 0.010 0.000 0.622 260 A CB -0.387 18.631 19.000 0.030 0.000 0.824 260 A HN 0.478 nan 8.150 nan 0.000 0.444 261 M N -0.841 118.682 119.600 -0.127 0.000 2.394 261 M HA 0.039 4.518 4.480 -0.002 0.000 0.264 261 M C 1.713 177.791 176.300 -0.369 0.000 1.073 261 M CA 0.970 56.185 55.300 -0.141 0.000 1.111 261 M CB -0.256 32.346 32.600 0.003 0.000 1.401 261 M HN 0.405 nan 8.290 nan 0.000 0.448 262 L N -0.711 120.104 121.223 -0.680 0.000 2.095 262 L HA 0.004 4.343 4.340 -0.002 0.000 0.204 262 L C 1.843 178.565 176.870 -0.247 0.000 1.080 262 L CA 1.645 56.011 54.840 -0.789 0.000 0.759 262 L CB -0.534 41.035 42.059 -0.817 0.000 0.914 262 L HN 0.317 nan 8.230 nan 0.000 0.439 263 L N -0.270 120.878 121.223 -0.124 0.000 2.017 263 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 263 L C 2.718 179.698 176.870 0.184 0.000 1.073 263 L CA 1.354 56.210 54.840 0.026 0.000 0.745 263 L CB -0.903 41.157 42.059 0.002 0.000 0.894 263 L HN 0.388 nan 8.230 nan 0.000 0.432 264 A N -1.038 121.911 122.820 0.215 0.000 1.908 264 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 264 A C 2.505 180.198 177.584 0.182 0.000 1.181 264 A CA 2.155 54.313 52.037 0.201 0.000 0.627 264 A CB -0.712 18.262 19.000 -0.043 0.000 0.818 264 A HN 0.360 nan 8.150 nan 0.000 0.445 265 S N -0.531 115.230 115.700 0.102 0.000 2.359 265 S HA -0.163 4.306 4.470 -0.002 0.000 0.224 265 S C 1.961 176.638 174.600 0.129 0.000 1.035 265 S CA 1.809 60.087 58.200 0.129 0.000 1.018 265 S CB -0.227 63.072 63.200 0.164 0.000 0.876 265 S HN 0.637 nan 8.310 nan 0.000 0.448 266 K N -0.486 119.987 120.400 0.120 0.000 2.288 266 K HA 0.029 4.348 4.320 -0.002 0.000 0.201 266 K C 1.651 178.326 176.600 0.126 0.000 1.048 266 K CA 0.782 57.136 56.287 0.111 0.000 0.956 266 K CB -0.102 32.452 32.500 0.090 0.000 0.746 266 K HN 0.405 nan 8.250 nan 0.000 0.461 267 F N 0.913 120.899 119.950 0.061 0.000 2.387 267 F HA 0.008 4.534 4.527 -0.001 0.000 0.294 267 F C 1.962 177.790 175.800 0.047 0.000 1.093 267 F CA 0.967 59.005 58.000 0.064 0.000 1.420 267 F CB 0.448 39.512 39.000 0.106 0.000 1.086 267 F HN -0.133 nan 8.300 nan 0.000 0.531 268 E N -0.156 120.066 120.200 0.037 0.000 2.364 268 E HA 0.098 4.447 4.350 -0.002 0.000 0.203 268 E C 0.132 176.707 176.600 -0.041 0.000 0.888 268 E CA 0.122 56.508 56.400 -0.023 0.000 0.989 268 E CB 0.088 29.895 29.700 0.179 0.000 0.985 268 E HN 0.126 nan 8.360 nan 0.000 0.499 269 E N 0.682 120.885 120.200 0.005 0.000 2.301 269 E HA 0.136 4.485 4.350 -0.002 0.000 0.275 269 E C 1.217 177.779 176.600 -0.063 0.000 1.030 269 E CA -0.171 56.231 56.400 0.002 0.000 0.852 269 E CB 1.240 30.979 29.700 0.065 0.000 1.060 269 E HN 0.199 nan 8.360 nan 0.000 0.401 270 I N 1.287 121.791 120.570 -0.111 0.000 2.127 270 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 270 I C 0.242 176.074 176.117 -0.476 0.000 1.075 270 I CA 1.527 62.658 61.300 -0.282 0.000 1.334 270 I CB 0.007 37.848 38.000 -0.266 0.000 1.040 270 I HN 0.358 nan 8.210 nan 0.000 0.405 271 Y N 1.315 121.630 120.300 0.024 0.000 2.326 271 Y HA 0.391 4.941 4.550 -0.000 0.000 0.329 271 Y C -2.071 173.862 175.900 0.055 0.000 0.973 271 Y CA -3.563 54.558 58.100 0.035 0.000 1.162 271 Y CB 0.496 38.974 38.460 0.030 0.000 1.147 271 Y HN -0.019 nan 8.280 nan 0.000 0.456 272 P HA 0.330 nan 4.420 nan 0.000 0.276 272 P C -2.646 174.765 177.300 0.184 0.000 1.252 272 P CA -1.590 61.631 63.100 0.202 0.000 0.802 272 P CB 0.497 32.319 31.700 0.204 0.000 1.035 273 P HA 0.119 nan 4.420 nan 0.000 0.266 273 P C -0.024 177.358 177.300 0.137 0.000 1.193 273 P CA 0.279 63.389 63.100 0.017 0.000 0.770 273 P CB 0.251 31.673 31.700 -0.462 0.000 0.836 274 E N 0.013 120.262 120.200 0.081 0.000 2.425 274 E HA -0.014 4.335 4.350 -0.002 0.000 0.258 274 E C 1.232 177.955 176.600 0.206 0.000 1.151 274 E CA -0.287 56.183 56.400 0.117 0.000 0.958 274 E CB 0.249 29.989 29.700 0.067 0.000 0.968 274 E HN 0.113 nan 8.360 nan 0.000 0.451 275 V N 1.291 121.320 119.914 0.191 0.000 2.515 275 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 275 V C 1.936 178.153 176.094 0.205 0.000 1.058 275 V CA 1.994 64.431 62.300 0.227 0.000 1.064 275 V CB -0.964 30.942 31.823 0.139 0.000 0.675 275 V HN 0.794 nan 8.190 nan 0.000 0.461 276 A N 0.214 123.116 122.820 0.138 0.000 1.908 276 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 276 A C 2.228 179.899 177.584 0.145 0.000 1.181 276 A CA 1.781 53.894 52.037 0.126 0.000 0.627 276 A CB -0.399 18.648 19.000 0.078 0.000 0.818 276 A HN 0.535 nan 8.150 nan 0.000 0.445 277 E N -0.845 119.398 120.200 0.072 0.000 2.106 277 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 277 E C 1.585 178.116 176.600 -0.115 0.000 0.984 277 E CA 0.862 57.254 56.400 -0.014 0.000 0.806 277 E CB -0.437 29.149 29.700 -0.191 0.000 0.750 277 E HN 0.693 nan 8.360 nan 0.000 0.458 278 F N 0.304 120.262 119.950 0.014 0.000 2.456 278 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 278 F C 2.246 178.135 175.800 0.149 0.000 1.104 278 F CA 0.398 58.419 58.000 0.034 0.000 1.435 278 F CB -0.001 39.001 39.000 0.003 0.000 1.078 278 F HN -0.161 nan 8.300 nan 0.000 0.546 279 V N -1.691 118.406 119.914 0.304 0.000 2.788 279 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 279 V C 1.797 178.044 176.094 0.254 0.000 1.068 279 V CA 1.104 63.564 62.300 0.267 0.000 1.090 279 V CB -0.658 31.292 31.823 0.212 0.000 0.710 279 V HN 0.341 nan 8.190 nan 0.000 0.467 280 Y N 1.370 121.752 120.300 0.137 0.000 2.337 280 Y HA -0.047 4.502 4.550 -0.000 0.000 0.293 280 Y C 2.237 178.243 175.900 0.178 0.000 1.123 280 Y CA 1.543 59.721 58.100 0.129 0.000 1.201 280 Y CB 0.015 38.542 38.460 0.111 0.000 1.011 280 Y HN 0.353 nan 8.280 nan 0.000 0.545 281 I N -1.982 118.762 120.570 0.290 0.000 3.010 281 I HA -0.141 4.028 4.170 -0.002 0.000 0.271 281 I C 1.598 177.982 176.117 0.445 0.000 1.293 281 I CA 2.091 63.596 61.300 0.342 0.000 1.452 281 I CB -0.569 37.604 38.000 0.289 0.000 1.082 281 I HN 0.318 nan 8.210 nan 0.000 0.484 282 T N -0.775 113.931 114.554 0.254 0.000 3.040 282 T HA 0.074 4.423 4.350 -0.002 0.000 0.266 282 T C 0.456 175.108 174.700 -0.080 0.000 1.005 282 T CA 0.220 62.380 62.100 0.100 0.000 0.906 282 T CB -0.252 68.719 68.868 0.173 0.000 1.082 282 T HN 0.551 nan 8.240 nan 0.000 0.531 283 D N 1.965 122.288 120.400 -0.129 0.000 3.026 283 D HA -0.131 4.508 4.640 -0.002 0.000 0.248 283 D C -0.516 175.706 176.300 -0.130 0.000 1.100 283 D CA 0.826 54.710 54.000 -0.193 0.000 0.855 283 D CB -2.043 38.654 40.800 -0.173 0.000 1.011 283 D HN 0.559 nan 8.370 nan 0.000 0.423 284 D N 0.090 120.449 120.400 -0.068 0.000 2.730 284 D HA -0.201 4.438 4.640 -0.002 0.000 0.227 284 D C 1.163 177.407 176.300 -0.092 0.000 1.196 284 D CA 1.584 55.569 54.000 -0.025 0.000 0.620 284 D CB -0.583 40.215 40.800 -0.003 0.000 1.012 284 D HN 0.498 nan 8.370 nan 0.000 0.411 285 T N -1.600 112.851 114.554 -0.170 0.000 2.866 285 T HA -0.012 4.337 4.350 -0.002 0.000 0.250 285 T C 0.582 175.000 174.700 -0.470 0.000 1.033 285 T CA 0.684 62.542 62.100 -0.404 0.000 1.145 285 T CB 0.085 68.557 68.868 -0.659 0.000 0.866 285 T HN 0.196 nan 8.240 nan 0.000 0.434 286 Y N 1.921 122.223 120.300 0.005 0.000 2.420 286 Y HA 0.474 5.022 4.550 -0.002 0.000 0.334 286 Y C 0.925 176.843 175.900 0.031 0.000 1.094 286 Y CA -1.793 56.315 58.100 0.013 0.000 1.126 286 Y CB 0.551 39.019 38.460 0.013 0.000 1.217 286 Y HN 0.008 nan 8.280 nan 0.000 0.462 287 T N -1.610 113.051 114.554 0.178 0.000 2.860 287 T HA 0.115 4.464 4.350 -0.002 0.000 0.299 287 T C 1.222 175.994 174.700 0.120 0.000 1.045 287 T CA -0.650 61.520 62.100 0.116 0.000 1.071 287 T CB 0.963 69.881 68.868 0.082 0.000 0.985 287 T HN 0.870 nan 8.240 nan 0.000 0.537 288 K N 1.082 121.544 120.400 0.102 0.000 2.160 288 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 288 K C 2.142 178.782 176.600 0.068 0.000 1.047 288 K CA 1.662 58.006 56.287 0.096 0.000 0.930 288 K CB -0.166 32.387 32.500 0.088 0.000 0.720 288 K HN 0.711 nan 8.250 nan 0.000 0.450 289 K N 0.309 120.743 120.400 0.055 0.000 2.228 289 K HA -0.080 4.239 4.320 -0.002 0.000 0.202 289 K C 2.041 178.652 176.600 0.019 0.000 1.051 289 K CA 0.993 57.301 56.287 0.034 0.000 0.960 289 K CB 0.184 32.701 32.500 0.030 0.000 0.743 289 K HN 0.249 nan 8.250 nan 0.000 0.458 290 Q N -0.463 119.356 119.800 0.032 0.000 2.137 290 Q HA -0.061 4.278 4.340 -0.002 0.000 0.198 290 Q C 1.908 177.886 176.000 -0.037 0.000 0.960 290 Q CA 0.912 56.718 55.803 0.004 0.000 0.847 290 Q CB 0.324 29.091 28.738 0.047 0.000 0.915 290 Q HN 0.118 nan 8.270 nan 0.000 0.448 291 V N 0.516 120.426 119.914 -0.007 0.000 2.427 291 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 291 V C 1.948 178.012 176.094 -0.051 0.000 1.051 291 V CA 1.160 63.438 62.300 -0.036 0.000 1.048 291 V CB -0.171 31.673 31.823 0.035 0.000 0.666 291 V HN 0.297 nan 8.190 nan 0.000 0.456 292 L N 0.569 121.782 121.223 -0.017 0.000 2.072 292 L HA -0.061 4.278 4.340 -0.002 0.000 0.205 292 L C 2.437 179.296 176.870 -0.019 0.000 1.079 292 L CA 1.887 56.720 54.840 -0.011 0.000 0.752 292 L CB -0.771 41.297 42.059 0.015 0.000 0.906 292 L HN 0.419 nan 8.230 nan 0.000 0.436 293 R N -1.173 119.302 120.500 -0.041 0.000 2.356 293 R HA 0.011 4.350 4.340 -0.002 0.000 0.234 293 R C 1.539 177.769 176.300 -0.118 0.000 0.929 293 R CA 0.367 56.416 56.100 -0.085 0.000 1.084 293 R CB -0.372 29.865 30.300 -0.104 0.000 1.105 293 R HN 0.263 nan 8.270 nan 0.000 0.515 294 M N 0.835 120.373 119.600 -0.103 0.000 2.501 294 M HA 0.083 4.562 4.480 -0.002 0.000 0.261 294 M C 1.919 178.144 176.300 -0.125 0.000 1.129 294 M CA 1.225 56.447 55.300 -0.129 0.000 1.126 294 M CB 0.251 32.740 32.600 -0.185 0.000 1.359 294 M HN 0.217 nan 8.290 nan 0.000 0.471 295 E N -0.497 119.643 120.200 -0.099 0.000 2.077 295 E HA -0.322 4.027 4.350 -0.002 0.000 0.193 295 E C 1.892 178.467 176.600 -0.041 0.000 0.989 295 E CA 1.758 58.099 56.400 -0.099 0.000 0.800 295 E CB -0.415 29.236 29.700 -0.080 0.000 0.746 295 E HN 0.863 nan 8.360 nan 0.000 0.452 296 H N -0.395 118.614 119.070 -0.102 0.000 2.423 296 H HA -0.092 4.463 4.556 -0.002 0.000 0.297 296 H C 2.260 177.536 175.328 -0.087 0.000 1.075 296 H CA 0.958 56.954 56.048 -0.086 0.000 1.342 296 H CB 0.153 29.901 29.762 -0.025 0.000 1.395 296 H HN 0.233 nan 8.280 nan 0.000 0.530 297 L N 0.480 121.826 121.223 0.205 0.000 2.131 297 L HA -0.048 4.291 4.340 -0.002 0.000 0.206 297 L C 2.242 179.215 176.870 0.171 0.000 1.087 297 L CA 0.772 55.735 54.840 0.205 0.000 0.767 297 L CB -0.349 41.773 42.059 0.106 0.000 0.917 297 L HN 0.198 nan 8.230 nan 0.000 0.441 298 V N -0.111 119.831 119.914 0.046 0.000 2.255 298 V HA -0.340 3.779 4.120 -0.002 0.000 0.247 298 V C 2.553 178.574 176.094 -0.122 0.000 1.051 298 V CA 2.242 64.541 62.300 -0.002 0.000 1.018 298 V CB -0.587 31.107 31.823 -0.215 0.000 0.641 298 V HN 0.422 nan 8.190 nan 0.000 0.445 299 L N 0.007 121.058 121.223 -0.287 0.000 2.051 299 L HA -0.273 4.066 4.340 -0.002 0.000 0.214 299 L C 2.706 179.305 176.870 -0.451 0.000 1.076 299 L CA 2.103 56.577 54.840 -0.611 0.000 0.758 299 L CB -0.671 40.843 42.059 -0.909 0.000 0.890 299 L HN 0.342 nan 8.230 nan 0.000 0.433 300 K N -0.002 120.292 120.400 -0.176 0.000 2.097 300 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 300 K C 1.885 178.474 176.600 -0.018 0.000 1.050 300 K CA 1.408 57.676 56.287 -0.032 0.000 0.938 300 K CB 0.041 32.584 32.500 0.071 0.000 0.718 300 K HN 0.186 nan 8.250 nan 0.000 0.442 301 V N 1.501 121.403 119.914 -0.021 0.000 2.788 301 V HA -0.113 4.006 4.120 -0.002 0.000 0.251 301 V C 1.867 177.924 176.094 -0.061 0.000 1.068 301 V CA 0.949 63.224 62.300 -0.042 0.000 1.090 301 V CB -0.098 31.690 31.823 -0.058 0.000 0.710 301 V HN 0.242 nan 8.190 nan 0.000 0.467 302 L N 0.331 121.504 121.223 -0.083 0.000 2.611 302 L HA 0.208 4.547 4.340 -0.002 0.000 0.229 302 L C 1.179 178.006 176.870 -0.071 0.000 1.137 302 L CA 0.632 55.409 54.840 -0.104 0.000 0.901 302 L CB -1.104 40.842 42.059 -0.189 0.000 1.098 302 L HN 0.479 nan 8.230 nan 0.000 0.456 303 T N -2.566 111.976 114.554 -0.020 0.000 3.639 303 T HA -0.332 4.017 4.350 -0.002 0.000 0.386 303 T C 0.283 175.119 174.700 0.227 0.000 0.764 303 T CA 0.554 62.730 62.100 0.127 0.000 1.954 303 T CB -2.866 66.046 68.868 0.074 0.000 1.755 303 T HN 0.405 nan 8.240 nan 0.000 0.715 304 F N -1.246 118.643 119.950 -0.101 0.000 3.100 304 F HA -0.159 4.367 4.527 -0.002 0.000 0.283 304 F C 0.488 176.222 175.800 -0.110 0.000 0.900 304 F CA 1.085 59.021 58.000 -0.107 0.000 1.010 304 F CB -1.364 37.595 39.000 -0.069 0.000 1.029 304 F HN 0.511 nan 8.300 nan 0.000 0.637 305 D N 1.790 122.172 120.400 -0.029 0.000 2.524 305 D HA 0.358 4.997 4.640 -0.002 0.000 0.222 305 D C 1.040 177.234 176.300 -0.177 0.000 1.142 305 D CA -0.121 53.842 54.000 -0.063 0.000 0.973 305 D CB 0.386 41.162 40.800 -0.040 0.000 1.025 305 D HN 0.347 nan 8.370 nan 0.000 0.519 306 L N -0.036 121.048 121.223 -0.231 0.000 2.664 306 L HA 0.278 4.617 4.340 -0.002 0.000 0.233 306 L C 1.414 178.016 176.870 -0.448 0.000 1.113 306 L CA -0.071 54.541 54.840 -0.380 0.000 0.896 306 L CB 0.292 42.056 42.059 -0.492 0.000 1.163 306 L HN 0.121 nan 8.230 nan 0.000 0.497 307 A N 1.479 124.116 122.820 -0.304 0.000 3.135 307 A HA 0.609 4.928 4.320 -0.002 0.000 0.253 307 A C 0.824 178.361 177.584 -0.079 0.000 1.638 307 A CA -0.201 51.712 52.037 -0.206 0.000 1.295 307 A CB -0.730 18.294 19.000 0.040 0.000 1.106 307 A HN 0.238 nan 8.150 nan 0.000 0.648 308 A N 1.672 124.450 122.820 -0.071 0.000 2.401 308 A HA 0.636 4.955 4.320 -0.002 0.000 0.259 308 A C -2.575 175.000 177.584 -0.014 0.000 1.103 308 A CA -1.358 50.674 52.037 -0.008 0.000 0.789 308 A CB 0.011 19.046 19.000 0.059 0.000 1.035 308 A HN 0.408 nan 8.150 nan 0.000 0.491 309 P HA 0.430 nan 4.420 nan 0.000 0.279 309 P C -0.113 177.212 177.300 0.042 0.000 1.239 309 P CA -0.039 63.040 63.100 -0.035 0.000 0.789 309 P CB 1.379 33.061 31.700 -0.030 0.000 0.933 310 T N -2.335 112.227 114.554 0.013 0.000 2.838 310 T HA 0.289 4.638 4.350 -0.002 0.000 0.292 310 T C 0.927 175.682 174.700 0.091 0.000 1.113 310 T CA -0.686 61.465 62.100 0.085 0.000 1.008 310 T CB 0.426 69.329 68.868 0.058 0.000 1.259 310 T HN -0.058 nan 8.240 nan 0.000 0.520 311 V N 1.487 121.471 119.914 0.116 0.000 2.407 311 V HA -0.128 3.991 4.120 -0.002 0.000 0.248 311 V C 2.732 178.745 176.094 -0.134 0.000 1.055 311 V CA 2.506 64.853 62.300 0.077 0.000 1.049 311 V CB -1.269 30.633 31.823 0.132 0.000 0.662 311 V HN 0.995 nan 8.190 nan 0.000 0.455 312 N N -0.138 118.290 118.700 -0.453 0.000 2.270 312 N HA -0.192 4.547 4.740 -0.002 0.000 0.181 312 N C 1.853 177.187 175.510 -0.293 0.000 1.016 312 N CA 1.371 54.141 53.050 -0.465 0.000 0.870 312 N CB -0.124 37.946 38.487 -0.695 0.000 0.979 312 N HN 0.527 nan 8.380 nan 0.000 0.431 313 Q N -1.224 118.414 119.800 -0.270 0.000 2.046 313 Q HA -0.044 4.295 4.340 -0.002 0.000 0.200 313 Q C 1.203 176.942 176.000 -0.436 0.000 0.975 313 Q CA 1.615 57.226 55.803 -0.319 0.000 0.836 313 Q CB -0.099 28.417 28.738 -0.371 0.000 0.896 313 Q HN 0.404 nan 8.270 nan 0.000 0.428 314 F N -0.198 119.553 119.950 -0.332 0.000 2.234 314 F HA -0.084 4.442 4.527 -0.001 0.000 0.296 314 F C 1.868 177.075 175.800 -0.990 0.000 1.089 314 F CA 0.680 58.333 58.000 -0.578 0.000 1.343 314 F CB -0.224 38.532 39.000 -0.406 0.000 1.040 314 F HN 0.066 nan 8.300 nan 0.000 0.498 315 L N -0.585 120.339 121.223 -0.498 0.000 2.013 315 L HA -0.311 4.028 4.340 -0.002 0.000 0.212 315 L C 2.387 178.554 176.870 -1.171 0.000 1.073 315 L CA 1.952 56.369 54.840 -0.706 0.000 0.753 315 L CB -1.141 40.633 42.059 -0.475 0.000 0.890 315 L HN 0.150 nan 8.230 nan 0.000 0.432 316 T N -1.293 112.830 114.554 -0.719 0.000 2.788 316 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 316 T C 1.909 176.410 174.700 -0.333 0.000 1.044 316 T CA 1.101 62.948 62.100 -0.423 0.000 1.139 316 T CB -0.076 68.698 68.868 -0.155 0.000 0.867 316 T HN 0.332 nan 8.240 nan 0.000 0.454 317 Q N -0.433 119.122 119.800 -0.408 0.000 2.123 317 Q HA -0.046 4.293 4.340 -0.002 0.000 0.199 317 Q C 1.564 177.403 176.000 -0.268 0.000 0.966 317 Q CA 0.973 56.605 55.803 -0.285 0.000 0.845 317 Q CB -0.183 28.401 28.738 -0.257 0.000 0.907 317 Q HN 0.548 nan 8.270 nan 0.000 0.439 318 Y N 0.156 120.215 120.300 -0.403 0.000 2.576 318 Y HA -0.227 4.322 4.550 -0.001 0.000 0.172 318 Y C 1.920 177.619 175.900 -0.334 0.000 0.786 318 Y CA 0.174 57.915 58.100 -0.598 0.000 0.752 318 Y CB -1.152 36.800 38.460 -0.847 0.000 0.935 318 Y HN 0.023 nan 8.280 nan 0.000 0.642 319 F N -2.066 117.708 119.950 -0.294 0.000 2.727 319 F HA -0.375 4.151 4.527 -0.002 0.000 0.518 319 F C 1.905 177.722 175.800 0.027 0.000 0.516 319 F CA 1.428 59.387 58.000 -0.068 0.000 0.637 319 F CB -1.985 37.017 39.000 0.004 0.000 1.555 319 F HN 0.191 nan 8.300 nan 0.000 0.247 320 L N -0.862 120.507 121.223 0.245 0.000 2.201 320 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 320 L C 1.794 178.798 176.870 0.223 0.000 1.105 320 L CA 1.537 56.499 54.840 0.204 0.000 0.775 320 L CB -0.603 41.537 42.059 0.136 0.000 0.913 320 L HN 0.305 nan 8.230 nan 0.000 0.440 321 H N -0.812 118.255 119.070 -0.005 0.000 2.645 321 H HA 0.105 4.660 4.556 -0.002 0.000 0.300 321 H C 0.413 175.787 175.328 0.077 0.000 1.065 321 H CA -0.175 55.866 56.048 -0.011 0.000 1.173 321 H CB 0.191 29.898 29.762 -0.092 0.000 1.383 321 H HN 0.304 nan 8.280 nan 0.000 0.566 322 Q N 1.975 121.906 119.800 0.219 0.000 2.626 322 Q HA 0.121 4.460 4.340 -0.002 0.000 0.239 322 Q C -0.966 175.109 176.000 0.125 0.000 1.101 322 Q CA -0.485 55.457 55.803 0.231 0.000 0.918 322 Q CB 0.577 29.481 28.738 0.277 0.000 1.151 322 Q HN 0.518 nan 8.270 nan 0.000 0.531 323 Q N 3.429 123.285 119.800 0.094 0.000 2.331 323 Q HA 0.415 4.754 4.340 -0.002 0.000 0.257 323 Q C -2.106 173.920 176.000 0.044 0.000 0.957 323 Q CA -1.587 54.246 55.803 0.051 0.000 0.923 323 Q CB 0.959 29.714 28.738 0.030 0.000 1.212 323 Q HN 0.397 nan 8.270 nan 0.000 0.443 324 P HA 0.264 nan 4.420 nan 0.000 0.282 324 P C -0.750 176.570 177.300 0.033 0.000 1.249 324 P CA -0.576 62.540 63.100 0.026 0.000 0.806 324 P CB 0.890 32.597 31.700 0.012 0.000 0.984 325 A N 2.407 125.245 122.820 0.030 0.000 2.614 325 A HA 0.181 4.500 4.320 -0.002 0.000 0.231 325 A C 0.533 178.116 177.584 -0.002 0.000 1.076 325 A CA 0.480 52.530 52.037 0.023 0.000 0.767 325 A CB -0.462 18.547 19.000 0.014 0.000 1.012 325 A HN 0.880 nan 8.150 nan 0.000 0.512 326 N N -0.238 118.447 118.700 -0.026 0.000 3.270 326 N HA 0.025 4.764 4.740 -0.002 0.000 0.227 326 N C -0.237 175.206 175.510 -0.112 0.000 1.071 326 N CA 0.033 53.047 53.050 -0.060 0.000 1.073 326 N CB 0.559 39.022 38.487 -0.040 0.000 1.633 326 N HN 0.935 nan 8.380 nan 0.000 0.664 327 C N 2.417 121.616 119.300 -0.168 0.000 2.697 327 C HA 0.356 4.815 4.460 -0.002 0.000 0.267 327 C C 1.799 176.609 174.990 -0.300 0.000 1.278 327 C CA -0.373 58.525 59.018 -0.201 0.000 1.708 327 C CB -0.628 27.049 27.740 -0.105 0.000 1.860 327 C HN 0.595 nan 8.230 nan 0.000 0.589 328 K N 1.559 121.766 120.400 -0.321 0.000 2.167 328 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 328 K C 1.995 178.574 176.600 -0.035 0.000 1.052 328 K CA 0.943 57.112 56.287 -0.197 0.000 0.956 328 K CB -0.027 32.376 32.500 -0.161 0.000 0.735 328 K HN 0.510 nan 8.250 nan 0.000 0.451 329 V N 1.610 121.505 119.914 -0.032 0.000 2.307 329 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 329 V C 2.061 178.223 176.094 0.114 0.000 1.045 329 V CA 1.640 63.969 62.300 0.048 0.000 1.024 329 V CB -0.439 31.425 31.823 0.068 0.000 0.651 329 V HN 0.305 nan 8.190 nan 0.000 0.449 330 E N 0.376 120.540 120.200 -0.059 0.000 2.038 330 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 330 E C 2.466 179.159 176.600 0.155 0.000 1.000 330 E CA 1.719 57.953 56.400 -0.276 0.000 0.803 330 E CB -0.246 29.003 29.700 -0.753 0.000 0.750 330 E HN 0.464 nan 8.360 nan 0.000 0.448 331 S N 0.568 116.374 115.700 0.176 0.000 2.399 331 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 331 S C 1.780 176.550 174.600 0.283 0.000 1.022 331 S CA 0.614 59.026 58.200 0.354 0.000 0.983 331 S CB -0.074 63.412 63.200 0.477 0.000 0.803 331 S HN 0.126 nan 8.310 nan 0.000 0.480 332 L N 1.405 122.747 121.223 0.198 0.000 2.162 332 L HA 0.296 4.635 4.340 -0.002 0.000 0.205 332 L C 2.243 179.189 176.870 0.127 0.000 1.086 332 L CA 1.482 56.412 54.840 0.150 0.000 0.778 332 L CB -1.055 41.074 42.059 0.116 0.000 0.928 332 L HN 0.196 nan 8.230 nan 0.000 0.446 333 A N -0.468 122.480 122.820 0.213 0.000 1.933 333 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 333 A C 2.196 179.878 177.584 0.163 0.000 1.175 333 A CA 1.958 54.135 52.037 0.233 0.000 0.628 333 A CB -0.491 18.807 19.000 0.496 0.000 0.814 333 A HN 0.452 nan 8.150 nan 0.000 0.444 334 M N -1.615 118.130 119.600 0.242 0.000 2.080 334 M HA -0.123 4.356 4.480 -0.002 0.000 0.260 334 M C 2.180 178.439 176.300 -0.069 0.000 1.068 334 M CA 1.474 56.884 55.300 0.184 0.000 1.109 334 M CB -1.298 31.513 32.600 0.352 0.000 1.342 334 M HN 0.542 nan 8.290 nan 0.000 0.405 335 F N 1.530 121.147 119.950 -0.554 0.000 2.091 335 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 335 F C 2.086 177.555 175.800 -0.552 0.000 1.103 335 F CA 1.606 58.949 58.000 -1.095 0.000 1.228 335 F CB -0.693 37.722 39.000 -0.974 0.000 0.984 335 F HN 0.017 nan 8.300 nan 0.000 0.477 336 L N -0.546 120.343 121.223 -0.558 0.000 2.156 336 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 336 L C 2.682 179.287 176.870 -0.442 0.000 1.095 336 L CA 1.125 55.581 54.840 -0.639 0.000 0.770 336 L CB -1.210 40.604 42.059 -0.408 0.000 0.914 336 L HN 0.330 nan 8.230 nan 0.000 0.439 337 G N -0.887 107.766 108.800 -0.245 0.000 2.430 337 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 337 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 337 G C 1.396 176.232 174.900 -0.106 0.000 1.146 337 G CA 0.097 45.131 45.100 -0.111 0.000 0.793 337 G HN 0.347 nan 8.290 nan 0.000 0.537 338 E N 0.149 120.269 120.200 -0.133 0.000 2.150 338 E HA 0.017 4.366 4.350 -0.002 0.000 0.193 338 E C 2.473 178.900 176.600 -0.289 0.000 0.985 338 E CA 0.141 56.438 56.400 -0.171 0.000 0.814 338 E CB -0.149 29.537 29.700 -0.024 0.000 0.752 338 E HN 0.339 nan 8.360 nan 0.000 0.466 339 L N 1.171 122.132 121.223 -0.435 0.000 2.081 339 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 339 L C 2.662 179.274 176.870 -0.430 0.000 1.080 339 L CA 1.574 56.143 54.840 -0.452 0.000 0.754 339 L CB -0.558 41.156 42.059 -0.576 0.000 0.893 339 L HN 0.232 nan 8.230 nan 0.000 0.433 340 S N -0.817 114.556 115.700 -0.545 0.000 2.522 340 S HA -0.027 4.442 4.470 -0.002 0.000 0.227 340 S C 1.809 176.183 174.600 -0.376 0.000 0.986 340 S CA 0.204 57.910 58.200 -0.822 0.000 0.929 340 S CB -0.299 62.311 63.200 -0.984 0.000 0.769 340 S HN 0.387 nan 8.310 nan 0.000 0.529 341 L N 0.636 121.694 121.223 -0.274 0.000 2.275 341 L HA 0.010 4.349 4.340 -0.002 0.000 0.215 341 L C 2.183 178.999 176.870 -0.090 0.000 1.119 341 L CA 0.646 55.377 54.840 -0.182 0.000 0.790 341 L CB -0.464 41.436 42.059 -0.265 0.000 0.919 341 L HN 0.344 nan 8.230 nan 0.000 0.443 342 I N -0.864 119.644 120.570 -0.103 0.000 2.400 342 I HA -0.057 4.112 4.170 -0.002 0.000 0.248 342 I C 0.351 176.495 176.117 0.045 0.000 1.109 342 I CA 1.028 62.303 61.300 -0.043 0.000 1.425 342 I CB -0.475 37.449 38.000 -0.128 0.000 1.094 342 I HN 0.152 nan 8.210 nan 0.000 0.425 343 D N 1.312 121.768 120.400 0.094 0.000 2.414 343 D HA 0.363 5.002 4.640 -0.002 0.000 0.232 343 D C 0.787 177.230 176.300 0.238 0.000 1.070 343 D CA -0.068 54.047 54.000 0.191 0.000 0.839 343 D CB 2.236 43.195 40.800 0.265 0.000 1.079 343 D HN 0.001 nan 8.370 nan 0.000 0.521 344 A N 2.608 125.508 122.820 0.132 0.000 2.209 344 A HA -0.108 4.211 4.320 -0.002 0.000 0.212 344 A C 1.547 179.144 177.584 0.021 0.000 1.158 344 A CA 0.670 52.765 52.037 0.097 0.000 0.742 344 A CB 0.027 19.054 19.000 0.045 0.000 0.790 344 A HN 0.438 nan 8.150 nan 0.000 0.472 345 D N 0.871 121.277 120.400 0.011 0.000 2.087 345 D HA -0.144 4.495 4.640 -0.002 0.000 0.192 345 D C -0.273 175.947 176.300 -0.134 0.000 0.993 345 D CA 2.044 56.009 54.000 -0.058 0.000 0.828 345 D CB -1.042 39.740 40.800 -0.029 0.000 0.968 345 D HN 0.451 nan 8.370 nan 0.000 0.448 346 P HA -0.031 nan 4.420 nan 0.000 0.221 346 P C 1.200 178.272 177.300 -0.380 0.000 1.152 346 P CA 0.760 63.641 63.100 -0.365 0.000 0.851 346 P CB -0.157 31.218 31.700 -0.541 0.000 0.833 347 Y N -0.633 119.647 120.300 -0.034 0.000 2.544 347 Y HA 0.089 4.638 4.550 -0.001 0.000 0.286 347 Y C 2.029 177.904 175.900 -0.041 0.000 1.141 347 Y CA 0.256 58.384 58.100 0.046 0.000 1.299 347 Y CB -0.612 37.901 38.460 0.088 0.000 1.030 347 Y HN -0.135 nan 8.280 nan 0.000 0.543 348 L N 0.335 121.567 121.223 0.014 0.000 2.591 348 L HA 0.021 4.360 4.340 -0.002 0.000 0.228 348 L C 1.327 178.153 176.870 -0.074 0.000 1.133 348 L CA 1.000 55.854 54.840 0.024 0.000 0.880 348 L CB -0.372 41.717 42.059 0.051 0.000 1.033 348 L HN 0.131 nan 8.230 nan 0.000 0.450 349 K N -2.395 117.840 120.400 -0.276 0.000 2.437 349 K HA 0.186 4.505 4.320 -0.002 0.000 0.205 349 K C -0.876 175.464 176.600 -0.434 0.000 1.026 349 K CA -0.178 55.898 56.287 -0.351 0.000 1.153 349 K CB 0.052 32.290 32.500 -0.437 0.000 0.863 349 K HN -0.057 nan 8.250 nan 0.000 0.502 350 Y N 1.137 121.450 120.300 0.022 0.000 2.393 350 Y HA 0.383 4.932 4.550 -0.002 0.000 0.341 350 Y C 0.109 176.017 175.900 0.013 0.000 0.988 350 Y CA -1.970 56.132 58.100 0.002 0.000 1.078 350 Y CB 1.066 39.540 38.460 0.023 0.000 1.203 350 Y HN -0.138 nan 8.280 nan 0.000 0.453 351 L N 4.958 126.266 121.223 0.142 0.000 2.452 351 L HA 0.228 4.567 4.340 -0.002 0.000 0.267 351 L C -1.415 175.494 176.870 0.065 0.000 1.188 351 L CA -1.560 53.328 54.840 0.080 0.000 0.821 351 L CB 0.445 42.525 42.059 0.035 0.000 1.102 351 L HN 0.435 nan 8.230 nan 0.000 0.470 352 P HA -0.173 nan 4.420 nan 0.000 0.219 352 P C 1.406 178.689 177.300 -0.027 0.000 1.146 352 P CA 1.275 64.445 63.100 0.116 0.000 0.808 352 P CB 0.123 31.976 31.700 0.255 0.000 0.779 353 S N -1.949 113.571 115.700 -0.301 0.000 2.428 353 S HA -0.058 4.411 4.470 -0.002 0.000 0.230 353 S C 1.847 176.425 174.600 -0.036 0.000 1.014 353 S CA 0.999 58.829 58.200 -0.617 0.000 0.957 353 S CB -1.406 61.389 63.200 -0.675 0.000 0.784 353 S HN -0.007 nan 8.310 nan 0.000 0.499 354 V N 1.925 121.780 119.914 -0.099 0.000 2.500 354 V HA 0.093 4.212 4.120 -0.002 0.000 0.243 354 V C 2.436 178.417 176.094 -0.187 0.000 1.039 354 V CA 0.947 63.092 62.300 -0.259 0.000 1.053 354 V CB -0.646 30.952 31.823 -0.374 0.000 0.695 354 V HN 0.434 nan 8.190 nan 0.000 0.463 355 I N 1.046 121.570 120.570 -0.077 0.000 2.163 355 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 355 I C 2.744 178.863 176.117 0.004 0.000 1.085 355 I CA 1.731 63.009 61.300 -0.037 0.000 1.347 355 I CB -0.679 37.352 38.000 0.052 0.000 1.044 355 I HN 0.319 nan 8.210 nan 0.000 0.408 356 A N 1.119 123.987 122.820 0.080 0.000 1.902 356 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 356 A C 2.445 180.216 177.584 0.311 0.000 1.181 356 A CA 1.949 54.104 52.037 0.197 0.000 0.623 356 A CB -1.375 17.764 19.000 0.231 0.000 0.818 356 A HN 0.466 nan 8.150 nan 0.000 0.443 357 G N -0.481 108.436 108.800 0.195 0.000 2.433 357 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.216 357 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.216 357 G C 1.775 176.506 174.900 -0.281 0.000 1.186 357 G CA 1.510 46.530 45.100 -0.134 0.000 0.779 357 G HN 0.846 nan 8.290 nan 0.000 0.543 358 A N 0.911 123.571 122.820 -0.267 0.000 1.972 358 A HA 0.272 4.591 4.320 -0.002 0.000 0.219 358 A C 2.722 180.287 177.584 -0.032 0.000 1.169 358 A CA 2.253 54.156 52.037 -0.223 0.000 0.635 358 A CB -0.561 18.292 19.000 -0.245 0.000 0.810 358 A HN 0.782 nan 8.150 nan 0.000 0.446 359 A N -1.583 121.258 122.820 0.036 0.000 1.970 359 A HA 0.129 4.448 4.320 -0.002 0.000 0.216 359 A C 1.928 179.634 177.584 0.203 0.000 1.170 359 A CA 1.244 53.328 52.037 0.077 0.000 0.645 359 A CB -0.572 18.459 19.000 0.052 0.000 0.816 359 A HN 0.605 nan 8.150 nan 0.000 0.447 360 F N 0.467 120.523 119.950 0.175 0.000 2.186 360 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 360 F C 2.079 178.053 175.800 0.291 0.000 1.090 360 F CA 1.907 60.081 58.000 0.290 0.000 1.307 360 F CB -0.620 38.621 39.000 0.403 0.000 1.019 360 F HN 0.534 nan 8.300 nan 0.000 0.489 361 H N -0.622 118.455 119.070 0.012 0.000 2.333 361 H HA -0.090 4.465 4.556 -0.002 0.000 0.302 361 H C 2.120 177.435 175.328 -0.021 0.000 1.075 361 H CA 2.011 58.028 56.048 -0.053 0.000 1.348 361 H CB -0.532 29.184 29.762 -0.075 0.000 1.393 361 H HN 0.246 nan 8.280 nan 0.000 0.509 362 L N 0.882 122.161 121.223 0.094 0.000 2.042 362 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 362 L C 2.426 179.336 176.870 0.067 0.000 1.076 362 L CA 2.065 56.966 54.840 0.101 0.000 0.749 362 L CB -1.428 40.725 42.059 0.156 0.000 0.893 362 L HN 0.448 nan 8.230 nan 0.000 0.432 363 A N -0.815 122.019 122.820 0.023 0.000 1.940 363 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 363 A C 2.305 179.871 177.584 -0.030 0.000 1.176 363 A CA 2.084 54.137 52.037 0.027 0.000 0.631 363 A CB -0.904 18.150 19.000 0.090 0.000 0.814 363 A HN 0.510 nan 8.150 nan 0.000 0.446 364 L N -2.378 118.751 121.223 -0.156 0.000 2.131 364 L HA -0.008 4.331 4.340 -0.002 0.000 0.206 364 L C 2.322 179.121 176.870 -0.118 0.000 1.087 364 L CA 1.635 56.354 54.840 -0.202 0.000 0.767 364 L CB -0.436 41.377 42.059 -0.409 0.000 0.917 364 L HN 0.501 nan 8.230 nan 0.000 0.441 365 Y N -0.380 119.728 120.300 -0.320 0.000 2.352 365 Y HA -0.201 4.348 4.550 -0.002 0.000 0.292 365 Y C 2.231 178.071 175.900 -0.101 0.000 1.136 365 Y CA 2.037 59.980 58.100 -0.261 0.000 1.227 365 Y CB -0.342 37.855 38.460 -0.437 0.000 0.991 365 Y HN 0.138 nan 8.280 nan 0.000 0.545 366 T N -0.990 113.560 114.554 -0.007 0.000 2.942 366 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 366 T C 1.847 176.510 174.700 -0.061 0.000 1.062 366 T CA 1.489 63.583 62.100 -0.011 0.000 1.139 366 T CB -0.275 68.701 68.868 0.181 0.000 0.883 366 T HN 0.173 nan 8.240 nan 0.000 0.468 367 V N 1.394 121.279 119.914 -0.049 0.000 2.575 367 V HA 0.010 4.129 4.120 -0.002 0.000 0.242 367 V C 2.699 178.751 176.094 -0.070 0.000 1.045 367 V CA 1.757 64.033 62.300 -0.041 0.000 1.065 367 V CB -0.232 31.578 31.823 -0.022 0.000 0.717 367 V HN 0.654 nan 8.190 nan 0.000 0.467 368 T N -4.127 110.374 114.554 -0.087 0.000 2.964 368 T HA 0.375 4.724 4.350 -0.002 0.000 0.249 368 T C 1.587 176.224 174.700 -0.104 0.000 1.000 368 T CA 1.182 63.236 62.100 -0.076 0.000 0.992 368 T CB 1.071 69.908 68.868 -0.051 0.000 1.087 368 T HN 0.921 nan 8.240 nan 0.000 0.489 369 G N 1.180 109.885 108.800 -0.158 0.000 2.175 369 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 369 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 369 G C 0.014 174.906 174.900 -0.014 0.000 0.982 369 G CA 0.170 45.161 45.100 -0.181 0.000 0.641 369 G HN 0.712 nan 8.290 nan 0.000 0.527 370 Q N 0.055 119.848 119.800 -0.012 0.000 2.526 370 Q HA 0.614 4.953 4.340 -0.002 0.000 0.207 370 Q C 0.212 176.247 176.000 0.058 0.000 1.078 370 Q CA 0.610 56.429 55.803 0.026 0.000 1.041 370 Q CB 0.759 29.498 28.738 0.001 0.000 1.228 370 Q HN 0.204 nan 8.270 nan 0.000 0.603 371 S N -0.121 115.634 115.700 0.091 0.000 2.557 371 S HA 0.169 4.638 4.470 -0.002 0.000 0.291 371 S C -1.529 173.232 174.600 0.268 0.000 1.116 371 S CA -0.694 57.624 58.200 0.196 0.000 0.992 371 S CB 0.553 63.888 63.200 0.224 0.000 1.028 371 S HN 0.648 nan 8.310 nan 0.000 0.484 372 W N 7.950 129.373 121.300 0.205 0.000 2.446 372 W HA -0.081 4.578 4.660 -0.002 0.000 0.369 372 W C -2.558 174.029 176.519 0.113 0.000 0.851 372 W CA -0.330 57.110 57.345 0.158 0.000 0.887 372 W CB 0.036 29.589 29.460 0.155 0.000 1.009 372 W HN 0.438 nan 8.180 nan 0.000 0.590 373 P HA 0.032 nan 4.420 nan 0.000 0.274 373 P C -0.024 177.071 177.300 -0.342 0.000 1.256 373 P CA 0.409 63.386 63.100 -0.205 0.000 0.795 373 P CB 0.780 32.416 31.700 -0.107 0.000 1.038 374 E N -0.333 119.770 120.200 -0.162 0.000 2.318 374 E HA -0.067 4.282 4.350 -0.002 0.000 0.193 374 E C 1.999 178.520 176.600 -0.132 0.000 0.998 374 E CA 0.735 57.061 56.400 -0.123 0.000 0.859 374 E CB -0.344 29.328 29.700 -0.047 0.000 0.812 374 E HN 0.354 nan 8.360 nan 0.000 0.492 375 S N 0.763 116.395 115.700 -0.113 0.000 2.368 375 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 375 S C 1.530 176.087 174.600 -0.072 0.000 1.044 375 S CA 1.581 59.751 58.200 -0.049 0.000 1.062 375 S CB -0.412 62.811 63.200 0.038 0.000 0.931 375 S HN 0.288 nan 8.310 nan 0.000 0.440 376 L N -0.736 120.312 121.223 -0.293 0.000 2.741 376 L HA 0.536 4.875 4.340 -0.002 0.000 0.237 376 L C 1.198 177.804 176.870 -0.441 0.000 1.178 376 L CA 0.272 54.840 54.840 -0.453 0.000 0.973 376 L CB -0.508 41.043 42.059 -0.848 0.000 1.255 376 L HN 0.098 nan 8.230 nan 0.000 0.498 377 I N -0.553 119.828 120.570 -0.315 0.000 3.059 377 I HA 0.009 4.178 4.170 -0.002 0.000 0.270 377 I C 2.427 178.538 176.117 -0.010 0.000 1.238 377 I CA 0.725 61.994 61.300 -0.052 0.000 1.478 377 I CB 0.120 38.117 38.000 -0.005 0.000 1.097 377 I HN 0.330 nan 8.210 nan 0.000 0.455 378 R N 0.141 120.609 120.500 -0.052 0.000 2.146 378 R HA 0.018 4.357 4.340 -0.002 0.000 0.206 378 R C 2.223 178.512 176.300 -0.019 0.000 1.049 378 R CA 0.383 56.472 56.100 -0.018 0.000 1.029 378 R CB 0.106 30.397 30.300 -0.015 0.000 0.949 378 R HN 0.090 nan 8.270 nan 0.000 0.471 379 K N 0.167 120.538 120.400 -0.049 0.000 2.057 379 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 379 K C 1.910 178.486 176.600 -0.041 0.000 1.050 379 K CA 1.876 58.134 56.287 -0.048 0.000 0.935 379 K CB 0.072 32.502 32.500 -0.116 0.000 0.715 379 K HN 0.160 nan 8.250 nan 0.000 0.439 380 T N -3.226 111.262 114.554 -0.110 0.000 3.040 380 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 380 T C 1.098 175.579 174.700 -0.365 0.000 1.064 380 T CA 0.905 62.872 62.100 -0.221 0.000 1.110 380 T CB 0.354 69.019 68.868 -0.339 0.000 0.921 380 T HN 0.380 nan 8.240 nan 0.000 0.480 381 G N 0.880 109.606 108.800 -0.123 0.000 2.149 381 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.235 381 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.235 381 G C -0.413 174.600 174.900 0.187 0.000 1.018 381 G CA 0.116 45.219 45.100 0.005 0.000 0.728 381 G HN 0.558 nan 8.290 nan 0.000 0.508 382 Y N 1.764 122.188 120.300 0.206 0.000 2.593 382 Y HA 0.523 5.072 4.550 -0.002 0.000 0.331 382 Y C 1.252 177.335 175.900 0.306 0.000 0.986 382 Y CA -1.154 57.071 58.100 0.208 0.000 1.262 382 Y CB 0.357 38.929 38.460 0.187 0.000 1.098 382 Y HN 0.357 nan 8.280 nan 0.000 0.506 383 T N -0.202 114.532 114.554 0.301 0.000 2.940 383 T HA 0.028 4.377 4.350 -0.002 0.000 0.309 383 T C 1.408 176.160 174.700 0.086 0.000 1.056 383 T CA -0.564 61.659 62.100 0.205 0.000 1.137 383 T CB 0.803 69.731 68.868 0.100 0.000 0.976 383 T HN 0.526 nan 8.240 nan 0.000 0.547 384 L N 1.916 123.196 121.223 0.094 0.000 2.034 384 L HA -0.120 4.219 4.340 -0.002 0.000 0.217 384 L C 2.650 179.404 176.870 -0.193 0.000 1.077 384 L CA 2.623 57.382 54.840 -0.135 0.000 0.769 384 L CB -1.357 40.676 42.059 -0.044 0.000 0.890 384 L HN 1.022 nan 8.230 nan 0.000 0.435 385 E N -0.623 119.518 120.200 -0.098 0.000 2.130 385 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 385 E C 2.210 178.732 176.600 -0.130 0.000 0.998 385 E CA 1.747 58.085 56.400 -0.104 0.000 0.806 385 E CB -0.433 29.235 29.700 -0.052 0.000 0.738 385 E HN 0.684 nan 8.360 nan 0.000 0.459 386 S N -0.464 115.166 115.700 -0.117 0.000 2.453 386 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 386 S C 1.932 176.373 174.600 -0.265 0.000 1.005 386 S CA 0.653 58.766 58.200 -0.145 0.000 0.949 386 S CB -0.289 62.859 63.200 -0.086 0.000 0.774 386 S HN 0.368 nan 8.310 nan 0.000 0.510 387 L N 0.556 121.576 121.223 -0.339 0.000 2.418 387 L HA 0.119 4.458 4.340 -0.002 0.000 0.218 387 L C 2.722 179.359 176.870 -0.388 0.000 1.125 387 L CA 0.595 55.156 54.840 -0.464 0.000 0.835 387 L CB -0.378 41.299 42.059 -0.638 0.000 0.953 387 L HN 0.374 nan 8.230 nan 0.000 0.454 388 K N 0.860 121.080 120.400 -0.299 0.000 2.015 388 K HA -0.227 4.092 4.320 -0.002 0.000 0.216 388 K C -0.401 176.065 176.600 -0.224 0.000 1.052 388 K CA 2.047 58.184 56.287 -0.249 0.000 0.937 388 K CB -0.863 31.530 32.500 -0.179 0.000 0.719 388 K HN 0.160 nan 8.250 nan 0.000 0.446 389 P HA -0.206 nan 4.420 nan 0.000 0.213 389 P C 1.701 178.875 177.300 -0.210 0.000 1.170 389 P CA 1.437 64.453 63.100 -0.141 0.000 0.902 389 P CB -0.151 31.500 31.700 -0.082 0.000 0.789 390 C N -1.259 117.759 119.300 -0.470 0.000 2.432 390 C HA -0.033 4.426 4.460 -0.002 0.000 0.280 390 C C 2.448 177.240 174.990 -0.330 0.000 1.353 390 C CA 0.240 58.811 59.018 -0.746 0.000 1.766 390 C CB -2.168 24.732 27.740 -1.401 0.000 1.924 390 C HN 0.068 nan 8.230 nan 0.000 0.509 391 L N 0.949 122.000 121.223 -0.286 0.000 2.012 391 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 391 L C 2.509 179.344 176.870 -0.057 0.000 1.073 391 L CA 2.255 56.992 54.840 -0.172 0.000 0.748 391 L CB -1.177 40.730 42.059 -0.253 0.000 0.891 391 L HN 0.341 nan 8.230 nan 0.000 0.431 392 M N -0.848 118.707 119.600 -0.075 0.000 2.065 392 M HA -0.257 4.223 4.480 -0.002 0.000 0.259 392 M C 1.863 178.206 176.300 0.073 0.000 1.069 392 M CA 2.049 57.352 55.300 0.005 0.000 1.110 392 M CB -0.443 32.143 32.600 -0.023 0.000 1.328 392 M HN 0.209 nan 8.290 nan 0.000 0.405 393 D N 0.000 120.414 120.400 0.023 0.000 2.123 393 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 393 D C 1.745 178.136 176.300 0.151 0.000 0.992 393 D CA 1.240 55.257 54.000 0.029 0.000 0.833 393 D CB -0.326 40.441 40.800 -0.056 0.000 0.954 393 D HN 0.249 nan 8.370 nan 0.000 0.455 394 L N -0.148 121.194 121.223 0.199 0.000 2.478 394 L HA -0.024 4.315 4.340 -0.002 0.000 0.223 394 L C 1.880 178.882 176.870 0.221 0.000 1.140 394 L CA 1.256 56.249 54.840 0.255 0.000 0.842 394 L CB -0.301 41.846 42.059 0.147 0.000 0.953 394 L HN 0.107 nan 8.230 nan 0.000 0.452 395 H N -1.090 118.052 119.070 0.122 0.000 2.268 395 H HA -0.127 4.428 4.556 -0.002 0.000 0.304 395 H C 1.913 177.335 175.328 0.157 0.000 1.064 395 H CA 1.519 57.663 56.048 0.159 0.000 1.316 395 H CB 0.369 30.191 29.762 0.098 0.000 1.386 395 H HN 0.251 nan 8.280 nan 0.000 0.496 396 Q N 0.257 120.112 119.800 0.091 0.000 2.082 396 Q HA -0.152 4.187 4.340 -0.002 0.000 0.211 396 Q C 2.421 178.447 176.000 0.044 0.000 1.002 396 Q CA 2.497 58.313 55.803 0.022 0.000 0.868 396 Q CB -0.997 27.780 28.738 0.064 0.000 0.931 396 Q HN 0.425 nan 8.270 nan 0.000 0.414 397 T N -0.163 114.466 114.554 0.126 0.000 2.699 397 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 397 T C 1.335 176.118 174.700 0.138 0.000 1.036 397 T CA 1.456 63.649 62.100 0.156 0.000 1.147 397 T CB -0.510 68.510 68.868 0.253 0.000 0.862 397 T HN 0.326 nan 8.240 nan 0.000 0.446 398 Y N 1.453 121.723 120.300 -0.051 0.000 2.128 398 Y HA -0.063 4.486 4.550 -0.002 0.000 0.284 398 Y C 2.103 177.965 175.900 -0.063 0.000 1.154 398 Y CA 0.855 58.911 58.100 -0.074 0.000 1.149 398 Y CB -0.931 37.491 38.460 -0.062 0.000 0.976 398 Y HN 0.182 nan 8.280 nan 0.000 0.505 399 L N -0.157 120.999 121.223 -0.112 0.000 2.191 399 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 399 L C 2.048 178.867 176.870 -0.084 0.000 1.103 399 L CA 1.440 56.139 54.840 -0.235 0.000 0.769 399 L CB -0.261 41.630 42.059 -0.280 0.000 0.908 399 L HN 0.045 nan 8.230 nan 0.000 0.438 400 K N -0.918 119.485 120.400 0.005 0.000 2.397 400 K HA 0.207 4.526 4.320 -0.002 0.000 0.202 400 K C 1.675 178.339 176.600 0.107 0.000 1.022 400 K CA 0.373 56.689 56.287 0.049 0.000 1.141 400 K CB 0.650 33.189 32.500 0.066 0.000 0.857 400 K HN 0.162 nan 8.250 nan 0.000 0.514 401 A N 2.251 125.144 122.820 0.123 0.000 1.898 401 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 401 A C -0.756 176.935 177.584 0.178 0.000 1.181 401 A CA 0.946 53.084 52.037 0.169 0.000 0.620 401 A CB -0.998 18.143 19.000 0.234 0.000 0.819 401 A HN 0.109 nan 8.150 nan 0.000 0.442 402 P HA -0.066 nan 4.420 nan 0.000 0.223 402 P C 1.056 178.421 177.300 0.109 0.000 1.151 402 P CA 0.966 64.139 63.100 0.122 0.000 0.787 402 P CB 0.103 31.852 31.700 0.083 0.000 0.788 403 Q N -2.240 117.622 119.800 0.104 0.000 2.392 403 Q HA 0.043 4.382 4.340 -0.002 0.000 0.203 403 Q C 0.417 176.472 176.000 0.092 0.000 0.917 403 Q CA 0.150 55.999 55.803 0.077 0.000 0.939 403 Q CB -1.029 27.737 28.738 0.047 0.000 1.063 403 Q HN 0.414 nan 8.270 nan 0.000 0.516 404 H N -1.083 118.019 119.070 0.054 0.000 2.771 404 H HA 0.237 4.792 4.556 -0.002 0.000 0.364 404 H C 1.177 176.536 175.328 0.052 0.000 1.133 404 H CA 0.491 56.571 56.048 0.053 0.000 1.423 404 H CB 1.103 30.902 29.762 0.062 0.000 1.425 404 H HN 0.144 nan 8.280 nan 0.000 0.606 405 A N 3.251 125.924 122.820 -0.244 0.000 1.940 405 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 405 A C 0.787 178.491 177.584 0.199 0.000 1.176 405 A CA 1.319 53.344 52.037 -0.019 0.000 0.631 405 A CB -0.216 18.713 19.000 -0.118 0.000 0.814 405 A HN 0.743 nan 8.150 nan 0.000 0.446 406 Q N -1.106 118.995 119.800 0.502 0.000 2.235 406 Q HA 0.554 4.893 4.340 -0.002 0.000 0.256 406 Q C 0.154 176.280 176.000 0.210 0.000 0.951 406 Q CA -0.086 55.896 55.803 0.299 0.000 0.890 406 Q CB 1.431 30.312 28.738 0.239 0.000 1.279 406 Q HN 0.380 nan 8.270 nan 0.000 0.444 407 Q N 0.059 119.948 119.800 0.149 0.000 2.040 407 Q HA 0.187 4.526 4.340 -0.002 0.000 0.212 407 Q C 0.726 176.803 176.000 0.129 0.000 0.766 407 Q CA 0.071 55.957 55.803 0.137 0.000 0.967 407 Q CB 0.829 29.643 28.738 0.127 0.000 1.202 407 Q HN 0.557 nan 8.270 nan 0.000 0.446 408 S N 1.255 117.026 115.700 0.119 0.000 2.383 408 S HA -0.066 4.403 4.470 -0.002 0.000 0.229 408 S C 1.935 176.614 174.600 0.132 0.000 1.030 408 S CA 1.053 59.319 58.200 0.110 0.000 1.002 408 S CB -0.059 63.201 63.200 0.100 0.000 0.829 408 S HN 0.323 nan 8.310 nan 0.000 0.467 409 I N 0.691 121.356 120.570 0.158 0.000 2.252 409 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 409 I C 2.699 179.044 176.117 0.380 0.000 1.102 409 I CA 1.071 62.531 61.300 0.267 0.000 1.385 409 I CB -0.251 37.876 38.000 0.212 0.000 1.064 409 I HN 0.151 nan 8.210 nan 0.000 0.414 410 R N 0.432 121.121 120.500 0.315 0.000 2.148 410 R HA -0.127 4.212 4.340 -0.002 0.000 0.227 410 R C 2.030 178.409 176.300 0.133 0.000 1.103 410 R CA 0.918 57.173 56.100 0.260 0.000 0.983 410 R CB 0.042 30.487 30.300 0.242 0.000 0.874 410 R HN 0.271 nan 8.270 nan 0.000 0.451 411 E N 0.238 120.514 120.200 0.126 0.000 2.358 411 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 411 E C 1.569 178.208 176.600 0.066 0.000 1.010 411 E CA 0.707 57.157 56.400 0.083 0.000 0.856 411 E CB 0.252 29.998 29.700 0.077 0.000 0.795 411 E HN 0.339 nan 8.360 nan 0.000 0.504 412 K N -0.537 119.910 120.400 0.079 0.000 2.211 412 K HA -0.059 4.260 4.320 -0.002 0.000 0.201 412 K C 0.941 177.499 176.600 -0.069 0.000 1.052 412 K CA 0.583 56.876 56.287 0.010 0.000 0.973 412 K CB 0.006 32.496 32.500 -0.017 0.000 0.766 412 K HN 0.040 nan 8.250 nan 0.000 0.466 413 Y N 1.311 121.556 120.300 -0.092 0.000 2.468 413 Y HA 0.219 4.768 4.550 -0.001 0.000 0.268 413 Y C 1.709 177.516 175.900 -0.154 0.000 1.177 413 Y CA 0.014 57.965 58.100 -0.249 0.000 1.265 413 Y CB 0.599 38.697 38.460 -0.605 0.000 1.103 413 Y HN 0.006 nan 8.280 nan 0.000 0.522 414 K N 0.323 120.745 120.400 0.037 0.000 2.103 414 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 414 K C 0.970 177.603 176.600 0.056 0.000 1.052 414 K CA 0.272 56.579 56.287 0.033 0.000 0.945 414 K CB 0.005 32.522 32.500 0.029 0.000 0.722 414 K HN 0.157 nan 8.250 nan 0.000 0.443 415 N N 0.584 119.328 118.700 0.073 0.000 2.441 415 N HA -0.078 4.661 4.740 -0.002 0.000 0.251 415 N C 0.529 176.040 175.510 0.002 0.000 1.242 415 N CA 0.422 53.490 53.050 0.030 0.000 0.898 415 N CB 1.219 39.714 38.487 0.013 0.000 1.100 415 N HN 0.074 nan 8.380 nan 0.000 0.443 416 S N 2.389 118.045 115.700 -0.073 0.000 2.607 416 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 416 S C 1.420 175.858 174.600 -0.271 0.000 0.969 416 S CA 0.213 58.340 58.200 -0.121 0.000 0.927 416 S CB -0.011 63.129 63.200 -0.101 0.000 0.772 416 S HN 0.628 nan 8.310 nan 0.000 0.533 417 K N -0.127 120.063 120.400 -0.349 0.000 2.360 417 K HA -0.099 4.220 4.320 -0.002 0.000 0.201 417 K C 0.007 176.139 176.600 -0.781 0.000 1.046 417 K CA 1.102 57.016 56.287 -0.622 0.000 0.940 417 K CB -0.095 31.892 32.500 -0.856 0.000 0.748 417 K HN 0.625 nan 8.250 nan 0.000 0.465 418 Y N -1.270 118.913 120.300 -0.195 0.000 2.672 418 Y HA 0.161 4.710 4.550 -0.002 0.000 0.252 418 Y C -0.220 175.736 175.900 0.093 0.000 1.132 418 Y CA -0.576 57.509 58.100 -0.024 0.000 1.228 418 Y CB 0.403 38.894 38.460 0.050 0.000 1.310 418 Y HN 0.131 nan 8.280 nan 0.000 0.549 419 H N -1.741 117.383 119.070 0.090 0.000 2.992 419 H HA -0.159 4.396 4.556 -0.001 0.000 0.266 419 H C 1.619 176.986 175.328 0.064 0.000 1.200 419 H CA 0.602 56.687 56.048 0.061 0.000 1.135 419 H CB -1.645 28.154 29.762 0.062 0.000 1.282 419 H HN 0.536 nan 8.280 nan 0.000 0.351 420 G N 0.861 109.744 108.800 0.139 0.000 2.467 420 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.302 420 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.302 420 G C 1.437 176.384 174.900 0.078 0.000 0.930 420 G CA 1.675 46.831 45.100 0.094 0.000 1.008 420 G HN 0.829 nan 8.290 nan 0.000 0.512 421 V N -1.809 118.175 119.914 0.117 0.000 2.311 421 V HA -0.330 3.789 4.120 -0.002 0.000 0.259 421 V C 2.769 178.831 176.094 -0.053 0.000 1.086 421 V CA 3.090 65.424 62.300 0.057 0.000 1.078 421 V CB -1.314 30.553 31.823 0.074 0.000 0.668 421 V HN 1.081 nan 8.190 nan 0.000 0.452 422 S N 0.025 115.584 115.700 -0.235 0.000 2.474 422 S HA 0.022 4.491 4.470 -0.002 0.000 0.235 422 S C 1.779 176.359 174.600 -0.034 0.000 0.997 422 S CA 1.328 59.323 58.200 -0.341 0.000 0.949 422 S CB -0.530 62.328 63.200 -0.569 0.000 0.766 422 S HN 0.647 nan 8.310 nan 0.000 0.517 423 L N 0.752 121.974 121.223 -0.001 0.000 2.109 423 L HA 0.097 4.436 4.340 -0.002 0.000 0.207 423 L C 0.664 177.563 176.870 0.048 0.000 1.086 423 L CA -0.089 54.769 54.840 0.031 0.000 0.760 423 L CB -0.701 41.375 42.059 0.028 0.000 0.910 423 L HN 0.281 nan 8.230 nan 0.000 0.437 424 L N 0.926 122.189 121.223 0.066 0.000 2.613 424 L HA -0.185 4.154 4.340 -0.002 0.000 0.304 424 L C 0.424 177.331 176.870 0.062 0.000 1.266 424 L CA 0.866 55.751 54.840 0.076 0.000 0.868 424 L CB -0.880 41.251 42.059 0.120 0.000 1.111 424 L HN 0.176 nan 8.230 nan 0.000 0.515 425 N N 3.287 122.000 118.700 0.021 0.000 2.414 425 N HA 0.326 5.065 4.740 -0.002 0.000 0.256 425 N C -2.305 173.160 175.510 -0.076 0.000 1.029 425 N CA -1.176 51.854 53.050 -0.033 0.000 0.948 425 N CB 0.768 39.238 38.487 -0.028 0.000 1.102 425 N HN 0.394 nan 8.380 nan 0.000 0.496 426 P HA 0.011 nan 4.420 nan 0.000 0.266 426 P C -2.652 174.593 177.300 -0.092 0.000 1.186 426 P CA -0.641 62.243 63.100 -0.360 0.000 0.767 426 P CB -0.076 31.241 31.700 -0.639 0.000 0.820 427 P HA 0.120 nan 4.420 nan 0.000 0.287 427 P C 0.387 177.838 177.300 0.251 0.000 1.294 427 P CA -0.219 62.960 63.100 0.131 0.000 0.776 427 P CB 0.697 32.498 31.700 0.167 0.000 0.889 428 E N 1.387 121.675 120.200 0.148 0.000 2.511 428 E HA 0.021 4.370 4.350 -0.002 0.000 0.196 428 E C -0.060 176.673 176.600 0.220 0.000 1.066 428 E CA 0.148 56.646 56.400 0.163 0.000 0.871 428 E CB 0.144 29.887 29.700 0.071 0.000 0.863 428 E HN 0.275 nan 8.360 nan 0.000 0.520 429 T N -0.324 114.347 114.554 0.195 0.000 2.841 429 T HA 0.420 4.769 4.350 -0.002 0.000 0.296 429 T C -0.051 174.715 174.700 0.110 0.000 1.166 429 T CA -0.752 61.414 62.100 0.111 0.000 1.007 429 T CB 1.709 70.628 68.868 0.084 0.000 1.253 429 T HN 0.115 nan 8.240 nan 0.000 0.511 430 L N 1.642 122.826 121.223 -0.064 0.000 2.781 430 L HA 0.428 4.767 4.340 -0.002 0.000 0.245 430 L C 0.524 177.223 176.870 -0.286 0.000 1.118 430 L CA 0.244 54.925 54.840 -0.265 0.000 0.918 430 L CB -0.037 41.758 42.059 -0.441 0.000 1.246 430 L HN 0.869 nan 8.230 nan 0.000 0.526 431 N N 0.907 119.578 118.700 -0.047 0.000 2.708 431 N HA -0.194 4.545 4.740 -0.002 0.000 0.255 431 N C -0.737 174.726 175.510 -0.079 0.000 1.046 431 N CA -0.057 52.986 53.050 -0.012 0.000 0.715 431 N CB -0.430 38.120 38.487 0.106 0.000 0.895 431 N HN 0.035 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.166 121.223 -0.095 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 432 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 432 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502