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 2wmb_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 0.000 176.084 176.094 -0.017 0.000 1.182 175 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 175 V CB 0.000 31.832 31.823 0.015 0.000 1.184 176 P HA 0.382 nan 4.420 nan 0.000 0.220 176 P C 0.256 177.574 177.300 0.031 0.000 1.806 176 P CA 0.109 63.163 63.100 -0.075 0.000 0.976 176 P CB 0.649 32.204 31.700 -0.242 0.000 1.952 177 D N -0.078 120.368 120.400 0.077 0.000 2.117 177 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 177 D C 0.310 176.555 176.300 -0.092 0.000 0.982 177 D CA 1.376 55.397 54.000 0.035 0.000 0.828 177 D CB 0.035 40.915 40.800 0.134 0.000 0.967 177 D HN 0.346 nan 8.370 nan 0.000 0.464 178 Y N -0.993 119.348 120.300 0.069 0.000 2.716 178 Y HA 0.145 4.695 4.550 -0.000 0.000 0.260 178 Y C 1.245 177.214 175.900 0.115 0.000 1.141 178 Y CA -0.528 57.614 58.100 0.069 0.000 1.168 178 Y CB 0.115 38.594 38.460 0.032 0.000 1.189 178 Y HN -0.043 nan 8.280 nan 0.000 0.549 179 H N 1.268 120.409 119.070 0.118 0.000 2.268 179 H HA -0.253 4.303 4.556 -0.000 0.000 0.288 179 H C 1.742 177.147 175.328 0.129 0.000 1.088 179 H CA 2.735 58.844 56.048 0.102 0.000 1.182 179 H CB 0.207 30.003 29.762 0.058 0.000 1.348 179 H HN 0.416 nan 8.280 nan 0.000 0.499 180 E N -0.435 119.757 120.200 -0.014 0.000 2.070 180 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 180 E C 2.111 178.762 176.600 0.085 0.000 1.004 180 E CA 1.314 57.698 56.400 -0.027 0.000 0.805 180 E CB -0.133 29.574 29.700 0.012 0.000 0.744 180 E HN 0.612 nan 8.360 nan 0.000 0.451 181 D N 0.616 121.086 120.400 0.116 0.000 2.104 181 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 181 D C 2.087 178.484 176.300 0.162 0.000 0.994 181 D CA 0.915 55.001 54.000 0.142 0.000 0.830 181 D CB -0.251 40.658 40.800 0.183 0.000 0.959 181 D HN 0.172 nan 8.370 nan 0.000 0.452 182 I N 0.211 120.880 120.570 0.164 0.000 2.179 182 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 182 I C 2.437 178.627 176.117 0.122 0.000 1.088 182 I CA 1.138 62.528 61.300 0.150 0.000 1.357 182 I CB -0.277 37.797 38.000 0.124 0.000 1.051 182 I HN 0.078 nan 8.210 nan 0.000 0.409 183 H N 0.638 119.711 119.070 0.005 0.000 2.319 183 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 183 H C 2.224 177.606 175.328 0.089 0.000 1.092 183 H CA 2.397 58.443 56.048 -0.004 0.000 1.302 183 H CB -0.198 29.534 29.762 -0.050 0.000 1.373 183 H HN 0.116 nan 8.280 nan 0.000 0.497 184 T N -0.355 114.262 114.554 0.105 0.000 2.759 184 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 184 T C 1.533 176.281 174.700 0.080 0.000 1.042 184 T CA 1.562 63.708 62.100 0.076 0.000 1.140 184 T CB -0.605 68.338 68.868 0.126 0.000 0.864 184 T HN 0.466 nan 8.240 nan 0.000 0.455 185 Y N 1.412 121.707 120.300 -0.008 0.000 2.263 185 Y HA 0.078 4.628 4.550 -0.000 0.000 0.292 185 Y C 1.945 177.837 175.900 -0.012 0.000 1.130 185 Y CA 0.799 58.897 58.100 -0.003 0.000 1.179 185 Y CB -0.408 38.055 38.460 0.004 0.000 0.998 185 Y HN 0.124 nan 8.280 nan 0.000 0.532 186 L N -0.394 120.764 121.223 -0.107 0.000 2.083 186 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 186 L C 2.615 179.527 176.870 0.070 0.000 1.083 186 L CA 1.099 55.842 54.840 -0.161 0.000 0.752 186 L CB -0.529 41.257 42.059 -0.454 0.000 0.899 186 L HN 0.137 nan 8.230 nan 0.000 0.433 187 R N 0.301 120.833 120.500 0.054 0.000 2.073 187 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 187 R C 2.083 178.378 176.300 -0.008 0.000 1.134 187 R CA 1.683 57.815 56.100 0.054 0.000 0.952 187 R CB -0.604 29.660 30.300 -0.060 0.000 0.850 187 R HN 0.519 nan 8.270 nan 0.000 0.433 188 E N 0.217 120.378 120.200 -0.065 0.000 2.058 188 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 188 E C 1.810 178.332 176.600 -0.129 0.000 0.997 188 E CA 1.156 57.506 56.400 -0.084 0.000 0.801 188 E CB 0.061 29.713 29.700 -0.079 0.000 0.746 188 E HN 0.082 nan 8.360 nan 0.000 0.450 189 M N 1.182 120.634 119.600 -0.247 0.000 2.229 189 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 189 M C 2.273 178.529 176.300 -0.073 0.000 1.063 189 M CA 1.729 56.895 55.300 -0.224 0.000 1.114 189 M CB -0.952 31.415 32.600 -0.387 0.000 1.387 189 M HN 0.333 nan 8.290 nan 0.000 0.420 190 E N 0.347 120.549 120.200 0.003 0.000 2.118 190 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 190 E C 1.780 178.395 176.600 0.024 0.000 0.992 190 E CA 1.676 58.112 56.400 0.060 0.000 0.804 190 E CB -0.589 29.191 29.700 0.133 0.000 0.741 190 E HN 0.277 nan 8.360 nan 0.000 0.458 191 V N 1.559 121.476 119.914 0.006 0.000 2.407 191 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 191 V C 2.198 178.291 176.094 -0.002 0.000 1.055 191 V CA 2.299 64.600 62.300 0.003 0.000 1.049 191 V CB -0.477 31.346 31.823 0.001 0.000 0.662 191 V HN 0.281 nan 8.190 nan 0.000 0.455 192 K N -1.228 119.163 120.400 -0.014 0.000 2.365 192 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 192 K C 1.718 178.313 176.600 -0.007 0.000 1.042 192 K CA 0.941 57.220 56.287 -0.013 0.000 0.987 192 K CB -0.158 32.328 32.500 -0.024 0.000 0.779 192 K HN 0.375 nan 8.250 nan 0.000 0.484 193 C N 1.504 120.803 119.300 -0.001 0.000 2.906 193 C HA 0.153 4.613 4.460 -0.000 0.000 0.274 193 C C 0.745 175.753 174.990 0.028 0.000 1.257 193 C CA -0.719 58.306 59.018 0.012 0.000 1.695 193 C CB -0.753 26.997 27.740 0.015 0.000 1.958 193 C HN 0.286 nan 8.230 nan 0.000 0.619 194 K N 2.228 122.643 120.400 0.026 0.000 2.416 194 K HA 0.162 4.482 4.320 -0.000 0.000 0.283 194 K C -2.276 174.344 176.600 0.033 0.000 1.037 194 K CA -0.660 55.647 56.287 0.034 0.000 0.995 194 K CB 0.519 33.034 32.500 0.026 0.000 0.938 194 K HN 0.153 nan 8.250 nan 0.000 0.475 195 P HA 0.104 nan 4.420 nan 0.000 0.276 195 P C -1.123 176.223 177.300 0.076 0.000 1.252 195 P CA -0.476 62.656 63.100 0.053 0.000 0.802 195 P CB 0.550 32.301 31.700 0.085 0.000 1.035 196 K N 0.608 121.060 120.400 0.088 0.000 2.416 196 K HA 0.072 4.392 4.320 -0.000 0.000 0.283 196 K C 0.999 177.687 176.600 0.147 0.000 1.037 196 K CA -0.181 56.164 56.287 0.097 0.000 0.995 196 K CB 0.299 32.854 32.500 0.091 0.000 0.938 196 K HN 0.119 nan 8.250 nan 0.000 0.475 197 V N 2.999 122.950 119.914 0.060 0.000 2.626 197 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 197 V C 1.647 177.725 176.094 -0.027 0.000 1.067 197 V CA 2.163 64.469 62.300 0.009 0.000 1.081 197 V CB -0.082 31.715 31.823 -0.043 0.000 0.686 197 V HN 1.005 nan 8.190 nan 0.000 0.468 198 G N -1.050 107.747 108.800 -0.005 0.000 3.284 198 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.236 198 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.236 198 G C 1.096 175.976 174.900 -0.033 0.000 1.158 198 G CA 0.291 45.365 45.100 -0.043 0.000 0.774 198 G HN 0.673 nan 8.290 nan 0.000 0.545 199 Y N -0.519 119.774 120.300 -0.012 0.000 2.283 199 Y HA -0.133 4.417 4.550 -0.000 0.000 0.285 199 Y C 2.182 178.081 175.900 -0.001 0.000 1.176 199 Y CA 1.466 59.563 58.100 -0.005 0.000 1.229 199 Y CB -0.289 38.173 38.460 0.003 0.000 0.975 199 Y HN 0.205 nan 8.280 nan 0.000 0.537 200 M N 0.780 120.165 119.600 -0.360 0.000 2.288 200 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 200 M C 1.913 178.156 176.300 -0.094 0.000 1.072 200 M CA 1.393 56.533 55.300 -0.267 0.000 1.132 200 M CB -0.232 32.138 32.600 -0.384 0.000 1.386 200 M HN 0.171 nan 8.290 nan 0.000 0.432 201 K N 0.006 120.357 120.400 -0.082 0.000 2.044 201 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 201 K C 1.511 178.105 176.600 -0.011 0.000 1.049 201 K CA 1.560 57.822 56.287 -0.042 0.000 0.927 201 K CB -0.238 32.239 32.500 -0.038 0.000 0.713 201 K HN 0.382 nan 8.250 nan 0.000 0.443 202 K N 0.887 121.293 120.400 0.010 0.000 2.525 202 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 202 K C 0.301 176.927 176.600 0.043 0.000 1.029 202 K CA 0.350 56.653 56.287 0.026 0.000 1.029 202 K CB 0.224 32.745 32.500 0.035 0.000 0.814 202 K HN 0.166 nan 8.250 nan 0.000 0.503 203 Q N 1.325 121.156 119.800 0.052 0.000 2.331 203 Q HA 0.107 4.447 4.340 -0.000 0.000 0.257 203 Q C -1.760 174.264 176.000 0.040 0.000 0.957 203 Q CA -1.577 54.267 55.803 0.068 0.000 0.923 203 Q CB 1.486 30.296 28.738 0.119 0.000 1.212 203 Q HN 0.030 nan 8.270 nan 0.000 0.443 204 P HA -0.079 nan 4.420 nan 0.000 0.217 204 P C 0.394 177.708 177.300 0.023 0.000 1.154 204 P CA 0.985 64.098 63.100 0.023 0.000 0.841 204 P CB 0.548 32.260 31.700 0.020 0.000 0.790 205 D N -0.422 119.998 120.400 0.032 0.000 2.369 205 D HA 0.135 4.775 4.640 -0.000 0.000 0.211 205 D C 0.767 177.089 176.300 0.036 0.000 1.077 205 D CA -0.184 53.835 54.000 0.031 0.000 0.842 205 D CB 0.043 40.863 40.800 0.033 0.000 0.947 205 D HN 0.190 nan 8.370 nan 0.000 0.509 206 I N -2.722 117.875 120.570 0.044 0.000 3.174 206 I HA 0.652 4.822 4.170 -0.000 0.000 0.313 206 I C -0.932 175.204 176.117 0.033 0.000 1.155 206 I CA -0.737 60.592 61.300 0.048 0.000 0.977 206 I CB 2.097 40.144 38.000 0.078 0.000 1.248 206 I HN -0.128 nan 8.210 nan 0.000 0.453 207 T N -0.946 113.623 114.554 0.026 0.000 2.841 207 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 207 T C 0.411 175.111 174.700 -0.000 0.000 1.166 207 T CA -0.728 61.371 62.100 -0.001 0.000 1.007 207 T CB 1.595 70.462 68.868 -0.002 0.000 1.253 207 T HN 0.666 nan 8.240 nan 0.000 0.511 208 N N 1.158 119.842 118.700 -0.027 0.000 2.094 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 208 N C 2.090 177.617 175.510 0.028 0.000 1.023 208 N CA 2.075 55.116 53.050 -0.016 0.000 0.857 208 N CB -0.688 37.779 38.487 -0.033 0.000 1.013 208 N HN 0.786 nan 8.380 nan 0.000 0.426 209 S N 0.309 116.025 115.700 0.026 0.000 2.406 209 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 209 S C 2.056 176.690 174.600 0.057 0.000 1.020 209 S CA 0.595 58.822 58.200 0.045 0.000 0.965 209 S CB -0.226 62.989 63.200 0.025 0.000 0.798 209 S HN 0.212 nan 8.310 nan 0.000 0.488 210 M N 1.271 120.899 119.600 0.047 0.000 2.117 210 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 210 M C 2.649 178.996 176.300 0.078 0.000 1.065 210 M CA 1.408 56.740 55.300 0.054 0.000 1.114 210 M CB -0.287 32.341 32.600 0.047 0.000 1.361 210 M HN 0.300 nan 8.290 nan 0.000 0.408 211 R N 0.489 121.041 120.500 0.087 0.000 2.092 211 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 211 R C 2.070 178.438 176.300 0.113 0.000 1.119 211 R CA 1.507 57.675 56.100 0.113 0.000 0.970 211 R CB -0.235 30.142 30.300 0.127 0.000 0.864 211 R HN 0.355 nan 8.270 nan 0.000 0.440 212 A N 1.224 124.108 122.820 0.106 0.000 1.908 212 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 212 A C 2.141 179.802 177.584 0.127 0.000 1.181 212 A CA 1.413 53.523 52.037 0.121 0.000 0.627 212 A CB -0.454 18.642 19.000 0.159 0.000 0.818 212 A HN 0.370 nan 8.150 nan 0.000 0.445 213 I N -1.103 119.539 120.570 0.120 0.000 2.252 213 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 213 I C 2.403 178.622 176.117 0.170 0.000 1.102 213 I CA 1.016 62.391 61.300 0.125 0.000 1.385 213 I CB -0.194 37.855 38.000 0.082 0.000 1.064 213 I HN 0.377 nan 8.210 nan 0.000 0.414 214 L N 0.300 121.623 121.223 0.167 0.000 2.056 214 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 214 L C 2.368 179.409 176.870 0.285 0.000 1.078 214 L CA 1.710 56.704 54.840 0.256 0.000 0.749 214 L CB -0.333 41.845 42.059 0.199 0.000 0.901 214 L HN -0.041 nan 8.230 nan 0.000 0.433 215 V N -0.343 119.674 119.914 0.171 0.000 2.358 215 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 215 V C 2.266 178.422 176.094 0.104 0.000 1.047 215 V CA 1.941 64.305 62.300 0.107 0.000 1.035 215 V CB -0.745 31.106 31.823 0.046 0.000 0.658 215 V HN 0.542 nan 8.190 nan 0.000 0.452 216 D N -1.087 119.389 120.400 0.127 0.000 2.116 216 D HA -0.297 4.343 4.640 -0.000 0.000 0.193 216 D C 1.868 178.275 176.300 0.178 0.000 0.998 216 D CA 1.971 56.047 54.000 0.126 0.000 0.836 216 D CB -0.232 40.652 40.800 0.139 0.000 0.951 216 D HN 0.572 nan 8.370 nan 0.000 0.449 217 W N 0.779 122.110 121.300 0.052 0.000 2.363 217 W HA -0.071 4.589 4.660 -0.000 0.000 0.296 217 W C 1.717 178.279 176.519 0.072 0.000 1.212 217 W CA 1.042 58.425 57.345 0.062 0.000 1.260 217 W CB -0.373 29.126 29.460 0.065 0.000 1.131 217 W HN 0.032 nan 8.180 nan 0.000 0.530 218 L N -0.085 121.082 121.223 -0.094 0.000 2.083 218 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 218 L C 2.286 179.039 176.870 -0.195 0.000 1.083 218 L CA 1.323 55.987 54.840 -0.292 0.000 0.752 218 L CB -1.195 40.807 42.059 -0.094 0.000 0.899 218 L HN -0.113 nan 8.230 nan 0.000 0.433 219 V N -0.132 119.732 119.914 -0.082 0.000 2.255 219 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 219 V C 2.351 178.414 176.094 -0.053 0.000 1.051 219 V CA 1.944 64.219 62.300 -0.042 0.000 1.018 219 V CB -0.521 31.306 31.823 0.007 0.000 0.641 219 V HN 0.453 nan 8.190 nan 0.000 0.445 220 E N -0.208 119.956 120.200 -0.060 0.000 2.097 220 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 220 E C 2.239 178.777 176.600 -0.104 0.000 1.000 220 E CA 1.719 58.087 56.400 -0.053 0.000 0.804 220 E CB -0.244 29.453 29.700 -0.004 0.000 0.740 220 E HN 0.447 nan 8.360 nan 0.000 0.454 221 V N 0.572 120.332 119.914 -0.257 0.000 2.287 221 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 221 V C 2.336 178.427 176.094 -0.005 0.000 1.053 221 V CA 2.078 64.266 62.300 -0.187 0.000 1.027 221 V CB -1.111 30.429 31.823 -0.472 0.000 0.646 221 V HN 0.468 nan 8.190 nan 0.000 0.447 222 G N -0.435 108.343 108.800 -0.036 0.000 2.476 222 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 222 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 222 G C 1.462 176.388 174.900 0.043 0.000 1.164 222 G CA 0.927 46.045 45.100 0.030 0.000 0.768 222 G HN 0.492 nan 8.290 nan 0.000 0.560 223 E N 0.399 120.606 120.200 0.012 0.000 2.072 223 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 223 E C 2.341 178.921 176.600 -0.032 0.000 0.985 223 E CA 1.211 57.614 56.400 0.005 0.000 0.801 223 E CB -0.418 29.282 29.700 0.001 0.000 0.750 223 E HN 0.536 nan 8.360 nan 0.000 0.452 224 E N -0.091 120.073 120.200 -0.060 0.000 2.085 224 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 224 E C 1.148 177.545 176.600 -0.338 0.000 0.994 224 E CA 1.249 57.533 56.400 -0.192 0.000 0.801 224 E CB -0.274 29.309 29.700 -0.196 0.000 0.743 224 E HN 0.350 nan 8.360 nan 0.000 0.453 225 Y N -0.032 120.228 120.300 -0.066 0.000 2.458 225 Y HA 0.341 4.891 4.550 -0.000 0.000 0.256 225 Y C -0.002 175.880 175.900 -0.029 0.000 1.159 225 Y CA 0.100 58.158 58.100 -0.070 0.000 1.261 225 Y CB 0.471 38.858 38.460 -0.122 0.000 1.119 225 Y HN -0.119 nan 8.280 nan 0.000 0.524 226 K N 0.586 121.027 120.400 0.068 0.000 3.125 226 K HA -0.191 4.129 4.320 -0.000 0.000 0.268 226 K C -0.747 175.910 176.600 0.095 0.000 1.078 226 K CA 0.183 56.506 56.287 0.059 0.000 0.775 226 K CB -1.949 30.568 32.500 0.029 0.000 1.253 226 K HN 0.303 nan 8.250 nan 0.000 0.486 227 L N 1.023 122.312 121.223 0.110 0.000 2.421 227 L HA 0.191 4.531 4.340 -0.000 0.000 0.263 227 L C 1.288 178.222 176.870 0.107 0.000 1.122 227 L CA -0.854 54.054 54.840 0.113 0.000 0.804 227 L CB 0.567 42.694 42.059 0.113 0.000 1.150 227 L HN 0.100 nan 8.230 nan 0.000 0.457 228 Q N 1.021 120.884 119.800 0.105 0.000 2.474 228 Q HA 0.007 4.347 4.340 -0.000 0.000 0.256 228 Q C 0.678 176.752 176.000 0.123 0.000 1.048 228 Q CA 0.408 56.276 55.803 0.108 0.000 0.922 228 Q CB 0.317 29.110 28.738 0.092 0.000 1.288 228 Q HN 0.539 nan 8.270 nan 0.000 0.484 229 N N 0.723 119.511 118.700 0.146 0.000 2.188 229 N HA -0.210 4.530 4.740 -0.000 0.000 0.184 229 N C 1.243 176.867 175.510 0.190 0.000 1.018 229 N CA 0.641 53.803 53.050 0.186 0.000 0.858 229 N CB 0.141 38.750 38.487 0.204 0.000 0.989 229 N HN 0.461 nan 8.380 nan 0.000 0.426 230 E N 1.052 121.310 120.200 0.097 0.000 2.097 230 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 230 E C 1.647 178.305 176.600 0.096 0.000 1.000 230 E CA 1.640 58.080 56.400 0.066 0.000 0.804 230 E CB -0.380 29.352 29.700 0.054 0.000 0.740 230 E HN 0.199 nan 8.360 nan 0.000 0.454 231 T N 1.251 115.862 114.554 0.094 0.000 2.652 231 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 231 T C 1.806 176.513 174.700 0.012 0.000 1.039 231 T CA 1.574 63.713 62.100 0.064 0.000 1.153 231 T CB -0.605 68.315 68.868 0.086 0.000 0.863 231 T HN 0.264 nan 8.240 nan 0.000 0.428 232 L N 1.059 122.309 121.223 0.046 0.000 1.989 232 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 232 L C 2.381 179.218 176.870 -0.056 0.000 1.071 232 L CA 1.958 56.793 54.840 -0.008 0.000 0.749 232 L CB -0.973 41.090 42.059 0.007 0.000 0.890 232 L HN 0.383 nan 8.230 nan 0.000 0.431 233 H N -0.528 118.506 119.070 -0.061 0.000 2.387 233 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 233 H C 2.336 177.568 175.328 -0.160 0.000 1.099 233 H CA 2.095 58.097 56.048 -0.076 0.000 1.315 233 H CB -0.064 29.676 29.762 -0.037 0.000 1.380 233 H HN 0.403 nan 8.280 nan 0.000 0.513 234 L N 0.174 121.334 121.223 -0.105 0.000 1.988 234 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 234 L C 3.026 179.398 176.870 -0.831 0.000 1.071 234 L CA 0.892 55.484 54.840 -0.413 0.000 0.744 234 L CB -0.562 41.267 42.059 -0.384 0.000 0.893 234 L HN 0.211 nan 8.230 nan 0.000 0.433 235 A N -0.367 122.077 122.820 -0.627 0.000 1.940 235 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 235 A C 2.309 179.715 177.584 -0.297 0.000 1.190 235 A CA 2.363 54.105 52.037 -0.492 0.000 0.647 235 A CB -1.032 17.840 19.000 -0.212 0.000 0.821 235 A HN 0.256 nan 8.150 nan 0.000 0.457 236 V N 1.036 120.824 119.914 -0.210 0.000 2.270 236 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 236 V C 2.541 178.602 176.094 -0.055 0.000 1.043 236 V CA 2.064 64.306 62.300 -0.097 0.000 1.014 236 V CB -0.957 30.808 31.823 -0.096 0.000 0.645 236 V HN 0.824 nan 8.190 nan 0.000 0.447 237 N N -0.123 118.530 118.700 -0.078 0.000 2.096 237 N HA -0.276 4.464 4.740 -0.000 0.000 0.195 237 N C 1.905 177.494 175.510 0.133 0.000 1.017 237 N CA 2.259 55.317 53.050 0.014 0.000 0.870 237 N CB -0.239 38.252 38.487 0.008 0.000 1.024 237 N HN 0.531 nan 8.380 nan 0.000 0.434 238 Y N 1.096 121.371 120.300 -0.042 0.000 2.181 238 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 238 Y C 2.550 178.433 175.900 -0.028 0.000 1.146 238 Y CA 0.232 58.300 58.100 -0.053 0.000 1.164 238 Y CB -0.856 37.548 38.460 -0.094 0.000 0.982 238 Y HN 0.065 nan 8.280 nan 0.000 0.515 239 I N -0.007 120.629 120.570 0.110 0.000 2.163 239 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 239 I C 1.926 178.052 176.117 0.015 0.000 1.081 239 I CA 1.595 62.924 61.300 0.049 0.000 1.353 239 I CB -0.350 37.672 38.000 0.036 0.000 1.054 239 I HN 0.067 nan 8.210 nan 0.000 0.407 240 D N 0.557 120.951 120.400 -0.010 0.000 2.144 240 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 240 D C 2.331 178.455 176.300 -0.294 0.000 0.984 240 D CA 1.157 55.056 54.000 -0.168 0.000 0.834 240 D CB -0.178 40.666 40.800 0.074 0.000 0.955 240 D HN 0.241 nan 8.370 nan 0.000 0.465 241 R N -0.856 119.598 120.500 -0.076 0.000 2.093 241 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 241 R C 2.164 178.418 176.300 -0.078 0.000 1.101 241 R CA 0.404 56.466 56.100 -0.063 0.000 0.979 241 R CB -0.263 30.045 30.300 0.015 0.000 0.877 241 R HN 0.166 nan 8.270 nan 0.000 0.441 242 F N 0.988 120.841 119.950 -0.162 0.000 2.146 242 F HA -0.088 4.438 4.527 -0.000 0.000 0.298 242 F C 1.566 177.249 175.800 -0.195 0.000 1.096 242 F CA 1.292 59.203 58.000 -0.149 0.000 1.275 242 F CB 0.071 39.006 39.000 -0.109 0.000 1.008 242 F HN -0.094 nan 8.300 nan 0.000 0.480 243 L N -0.585 120.601 121.223 -0.062 0.000 2.376 243 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 243 L C 2.247 178.830 176.870 -0.478 0.000 1.133 243 L CA 0.602 55.278 54.840 -0.274 0.000 0.816 243 L CB -0.722 41.120 42.059 -0.361 0.000 0.933 243 L HN 0.053 nan 8.230 nan 0.000 0.449 244 S N -0.408 114.987 115.700 -0.508 0.000 2.447 244 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 244 S C 1.950 176.469 174.600 -0.135 0.000 1.006 244 S CA 1.451 59.510 58.200 -0.235 0.000 0.957 244 S CB -0.011 63.102 63.200 -0.145 0.000 0.773 244 S HN 0.651 nan 8.310 nan 0.000 0.507 245 S N -0.897 114.676 115.700 -0.211 0.000 2.589 245 S HA 0.391 4.861 4.470 -0.000 0.000 0.235 245 S C 0.280 174.733 174.600 -0.245 0.000 1.051 245 S CA -0.422 57.659 58.200 -0.198 0.000 0.978 245 S CB 0.255 63.334 63.200 -0.201 0.000 0.929 245 S HN 0.144 nan 8.310 nan 0.000 0.523 246 M N 2.308 121.698 119.600 -0.350 0.000 2.243 246 M HA 0.493 4.973 4.480 -0.000 0.000 0.324 246 M C -0.649 175.584 176.300 -0.112 0.000 1.031 246 M CA -0.241 54.869 55.300 -0.316 0.000 0.949 246 M CB 1.479 33.682 32.600 -0.662 0.000 1.615 246 M HN -0.026 nan 8.290 nan 0.000 0.430 247 S N 2.135 117.808 115.700 -0.045 0.000 2.549 247 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 247 S C -0.122 174.513 174.600 0.059 0.000 1.320 247 S CA -0.375 57.837 58.200 0.020 0.000 1.058 247 S CB 0.391 63.600 63.200 0.015 0.000 0.882 247 S HN 0.482 nan 8.310 nan 0.000 0.498 248 V N 5.008 124.978 119.914 0.093 0.000 2.789 248 V HA 0.423 4.543 4.120 -0.000 0.000 0.311 248 V C -0.151 175.991 176.094 0.080 0.000 1.073 248 V CA -0.841 61.523 62.300 0.107 0.000 0.921 248 V CB 1.868 33.785 31.823 0.158 0.000 1.009 248 V HN 0.716 nan 8.190 nan 0.000 0.426 249 L N 3.210 124.473 121.223 0.067 0.000 2.418 249 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 249 L C 1.812 178.717 176.870 0.057 0.000 1.143 249 L CA -0.355 54.519 54.840 0.055 0.000 0.809 249 L CB 0.593 42.681 42.059 0.048 0.000 1.124 249 L HN 0.673 nan 8.230 nan 0.000 0.456 250 R N 1.718 122.246 120.500 0.047 0.000 2.140 250 R HA -0.198 4.142 4.340 -0.000 0.000 0.250 250 R C 1.877 178.206 176.300 0.049 0.000 1.150 250 R CA 1.857 57.982 56.100 0.041 0.000 0.966 250 R CB -0.475 29.841 30.300 0.026 0.000 0.869 250 R HN 0.974 nan 8.270 nan 0.000 0.445 251 G N -0.015 108.818 108.800 0.055 0.000 2.559 251 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 251 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 251 G C 1.231 176.227 174.900 0.161 0.000 1.126 251 G CA 0.523 45.672 45.100 0.081 0.000 0.778 251 G HN 0.150 nan 8.290 nan 0.000 0.543 252 K N -0.626 119.839 120.400 0.109 0.000 2.412 252 K HA 0.253 4.572 4.320 -0.000 0.000 0.202 252 K C 1.878 178.479 176.600 0.002 0.000 1.102 252 K CA -0.421 55.904 56.287 0.064 0.000 1.027 252 K CB -0.158 32.359 32.500 0.028 0.000 0.931 252 K HN 0.245 nan 8.250 nan 0.000 0.557 253 L N 2.326 123.574 121.223 0.040 0.000 2.137 253 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 253 L C 2.195 179.069 176.870 0.007 0.000 1.085 253 L CA 1.976 56.835 54.840 0.031 0.000 0.760 253 L CB -0.281 41.813 42.059 0.058 0.000 0.893 253 L HN 0.280 nan 8.230 nan 0.000 0.434 254 Q N -1.789 118.025 119.800 0.024 0.000 2.269 254 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 254 Q C 2.111 178.079 176.000 -0.052 0.000 0.946 254 Q CA 0.826 56.642 55.803 0.023 0.000 0.877 254 Q CB -0.032 28.709 28.738 0.004 0.000 0.963 254 Q HN 0.503 nan 8.270 nan 0.000 0.472 255 L N 0.200 121.206 121.223 -0.362 0.000 2.056 255 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 255 L C 2.062 178.724 176.870 -0.346 0.000 1.078 255 L CA 1.472 55.886 54.840 -0.710 0.000 0.749 255 L CB -0.647 40.775 42.059 -1.062 0.000 0.901 255 L HN 0.083 nan 8.230 nan 0.000 0.433 256 V N 0.105 119.843 119.914 -0.293 0.000 2.392 256 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 256 V C 2.616 178.582 176.094 -0.213 0.000 1.059 256 V CA 1.746 63.834 62.300 -0.353 0.000 1.051 256 V CB -1.794 29.795 31.823 -0.389 0.000 0.658 256 V HN 0.616 nan 8.190 nan 0.000 0.455 257 G N -0.001 108.764 108.800 -0.059 0.000 2.402 257 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 257 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 257 G C 1.681 176.660 174.900 0.131 0.000 1.162 257 G CA 1.468 46.624 45.100 0.094 0.000 0.777 257 G HN 0.500 nan 8.290 nan 0.000 0.539 258 T N 1.866 116.520 114.554 0.167 0.000 2.708 258 T HA 0.004 4.353 4.350 -0.000 0.000 0.266 258 T C 2.783 177.418 174.700 -0.107 0.000 1.037 258 T CA 1.560 63.762 62.100 0.170 0.000 1.146 258 T CB -0.438 68.585 68.868 0.258 0.000 0.865 258 T HN 0.351 nan 8.240 nan 0.000 0.435 259 A N 1.597 124.315 122.820 -0.169 0.000 1.930 259 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 259 A C 2.699 180.159 177.584 -0.207 0.000 1.175 259 A CA 1.671 53.563 52.037 -0.241 0.000 0.627 259 A CB -1.159 17.705 19.000 -0.227 0.000 0.815 259 A HN 0.520 nan 8.150 nan 0.000 0.443 260 A N -0.977 121.759 122.820 -0.140 0.000 1.948 260 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 260 A C 2.173 179.738 177.584 -0.031 0.000 1.177 260 A CA 2.324 54.351 52.037 -0.016 0.000 0.636 260 A CB -0.435 18.555 19.000 -0.018 0.000 0.815 260 A HN 0.550 nan 8.150 nan 0.000 0.449 261 M N -1.251 118.277 119.600 -0.119 0.000 2.160 261 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 261 M C 1.867 178.009 176.300 -0.262 0.000 1.073 261 M CA 1.317 56.553 55.300 -0.107 0.000 1.142 261 M CB -0.423 32.201 32.600 0.040 0.000 1.358 261 M HN 0.360 nan 8.290 nan 0.000 0.422 262 L N 0.252 121.018 121.223 -0.761 0.000 1.990 262 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 262 L C 2.038 178.746 176.870 -0.271 0.000 1.072 262 L CA 2.054 56.369 54.840 -0.876 0.000 0.755 262 L CB -1.088 40.388 42.059 -0.972 0.000 0.889 262 L HN 0.425 nan 8.230 nan 0.000 0.432 263 L N -0.594 120.533 121.223 -0.161 0.000 2.012 263 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 263 L C 2.711 179.677 176.870 0.160 0.000 1.073 263 L CA 1.485 56.327 54.840 0.004 0.000 0.748 263 L CB -1.021 41.037 42.059 -0.001 0.000 0.891 263 L HN 0.452 nan 8.230 nan 0.000 0.431 264 A N -0.491 122.425 122.820 0.160 0.000 1.917 264 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 264 A C 2.476 180.158 177.584 0.163 0.000 1.182 264 A CA 2.357 54.468 52.037 0.124 0.000 0.633 264 A CB -0.670 18.285 19.000 -0.075 0.000 0.819 264 A HN 0.457 nan 8.150 nan 0.000 0.448 265 S N -0.193 115.577 115.700 0.116 0.000 2.368 265 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 265 S C 1.884 176.564 174.600 0.134 0.000 1.029 265 S CA 1.510 59.795 58.200 0.141 0.000 0.988 265 S CB -0.255 63.063 63.200 0.197 0.000 0.838 265 S HN 0.639 nan 8.310 nan 0.000 0.462 266 K N 0.356 120.827 120.400 0.119 0.000 2.152 266 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 266 K C 1.796 178.482 176.600 0.144 0.000 1.048 266 K CA 1.267 57.619 56.287 0.107 0.000 0.933 266 K CB -0.243 32.307 32.500 0.083 0.000 0.721 266 K HN 0.351 nan 8.250 nan 0.000 0.447 267 F N 1.409 121.389 119.950 0.049 0.000 2.187 267 F HA -0.115 4.412 4.527 -0.000 0.000 0.295 267 F C 2.169 177.992 175.800 0.038 0.000 1.091 267 F CA 1.375 59.408 58.000 0.056 0.000 1.308 267 F CB 0.256 39.318 39.000 0.103 0.000 1.030 267 F HN -0.102 nan 8.300 nan 0.000 0.487 268 E N -0.076 120.220 120.200 0.160 0.000 2.413 268 E HA 0.070 4.420 4.350 -0.000 0.000 0.203 268 E C -0.104 176.503 176.600 0.012 0.000 0.957 268 E CA 0.172 56.622 56.400 0.083 0.000 0.950 268 E CB 0.076 29.911 29.700 0.225 0.000 0.957 268 E HN 0.231 nan 8.360 nan 0.000 0.497 269 E N 0.525 120.741 120.200 0.028 0.000 2.175 269 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 269 E C 1.041 177.600 176.600 -0.067 0.000 0.969 269 E CA -0.315 56.093 56.400 0.014 0.000 0.796 269 E CB 1.539 31.286 29.700 0.077 0.000 1.104 269 E HN 0.149 nan 8.360 nan 0.000 0.395 270 I N 1.546 122.022 120.570 -0.157 0.000 2.118 270 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 270 I C 0.320 176.159 176.117 -0.463 0.000 1.070 270 I CA 1.638 62.699 61.300 -0.398 0.000 1.327 270 I CB -0.123 37.519 38.000 -0.596 0.000 1.034 270 I HN 0.423 nan 8.210 nan 0.000 0.405 271 Y N 1.320 121.639 120.300 0.032 0.000 2.686 271 Y HA 0.387 4.937 4.550 -0.000 0.000 0.331 271 Y C -2.231 173.703 175.900 0.057 0.000 0.996 271 Y CA -3.120 55.003 58.100 0.039 0.000 1.293 271 Y CB -0.305 38.175 38.460 0.033 0.000 1.092 271 Y HN -0.017 nan 8.280 nan 0.000 0.524 272 P HA 0.177 nan 4.420 nan 0.000 0.271 272 P C -2.510 174.886 177.300 0.160 0.000 1.218 272 P CA -1.227 61.975 63.100 0.170 0.000 0.780 272 P CB 0.712 32.503 31.700 0.151 0.000 0.901 273 P HA 0.125 nan 4.420 nan 0.000 0.269 273 P C -0.036 177.330 177.300 0.109 0.000 1.215 273 P CA 0.103 63.198 63.100 -0.008 0.000 0.780 273 P CB 0.402 31.820 31.700 -0.471 0.000 0.898 274 E N 0.025 120.262 120.200 0.062 0.000 2.408 274 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 274 E C 1.267 177.987 176.600 0.200 0.000 1.110 274 E CA -0.574 55.894 56.400 0.113 0.000 0.929 274 E CB 0.337 30.079 29.700 0.069 0.000 0.971 274 E HN 0.090 nan 8.360 nan 0.000 0.438 275 V N 1.949 121.982 119.914 0.199 0.000 2.278 275 V HA -0.381 3.739 4.120 -0.000 0.000 0.251 275 V C 2.127 178.356 176.094 0.225 0.000 1.062 275 V CA 2.420 64.856 62.300 0.228 0.000 1.038 275 V CB -1.094 30.803 31.823 0.124 0.000 0.646 275 V HN 0.878 nan 8.190 nan 0.000 0.447 276 A N -0.092 122.815 122.820 0.145 0.000 1.903 276 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 276 A C 2.177 179.844 177.584 0.138 0.000 1.191 276 A CA 2.070 54.185 52.037 0.131 0.000 0.638 276 A CB -0.590 18.463 19.000 0.088 0.000 0.823 276 A HN 0.561 nan 8.150 nan 0.000 0.451 277 E N -0.684 119.540 120.200 0.039 0.000 2.171 277 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 277 E C 1.661 178.193 176.600 -0.114 0.000 0.997 277 E CA 1.223 57.569 56.400 -0.091 0.000 0.810 277 E CB -0.516 28.946 29.700 -0.397 0.000 0.738 277 E HN 0.758 nan 8.360 nan 0.000 0.467 278 F N 0.111 120.068 119.950 0.013 0.000 2.293 278 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 278 F C 2.428 178.331 175.800 0.171 0.000 1.089 278 F CA 0.392 58.423 58.000 0.052 0.000 1.377 278 F CB -0.432 38.575 39.000 0.011 0.000 1.051 278 F HN -0.159 nan 8.300 nan 0.000 0.511 279 V N -0.381 119.730 119.914 0.328 0.000 2.255 279 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 279 V C 2.128 178.380 176.094 0.262 0.000 1.051 279 V CA 2.227 64.690 62.300 0.272 0.000 1.018 279 V CB -1.047 30.905 31.823 0.214 0.000 0.641 279 V HN 0.436 nan 8.190 nan 0.000 0.445 280 Y N 1.995 122.376 120.300 0.135 0.000 2.165 280 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 280 Y C 2.087 178.085 175.900 0.162 0.000 1.155 280 Y CA 2.156 60.330 58.100 0.122 0.000 1.164 280 Y CB -0.281 38.242 38.460 0.104 0.000 0.978 280 Y HN 0.412 nan 8.280 nan 0.000 0.513 281 I N -0.561 120.199 120.570 0.317 0.000 3.456 281 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 281 I C 1.473 177.811 176.117 0.368 0.000 1.307 281 I CA 1.337 62.826 61.300 0.316 0.000 1.333 281 I CB -1.115 37.132 38.000 0.411 0.000 1.032 281 I HN 0.280 nan 8.210 nan 0.000 0.506 282 T N -4.046 110.639 114.554 0.219 0.000 3.105 282 T HA 0.151 4.501 4.350 -0.000 0.000 0.253 282 T C 0.545 175.203 174.700 -0.069 0.000 1.047 282 T CA -0.150 62.005 62.100 0.092 0.000 0.944 282 T CB -0.510 68.447 68.868 0.149 0.000 1.016 282 T HN 0.314 nan 8.240 nan 0.000 0.544 283 D N 2.876 123.203 120.400 -0.121 0.000 2.737 283 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 283 D C -0.170 176.061 176.300 -0.115 0.000 1.155 283 D CA 1.406 55.306 54.000 -0.166 0.000 0.667 283 D CB -1.448 39.264 40.800 -0.147 0.000 1.060 283 D HN 0.672 nan 8.370 nan 0.000 0.427 284 D N -2.944 117.417 120.400 -0.066 0.000 2.981 284 D HA -0.181 4.459 4.640 -0.000 0.000 0.223 284 D C 1.148 177.386 176.300 -0.103 0.000 1.151 284 D CA 1.248 55.230 54.000 -0.030 0.000 0.827 284 D CB -1.585 39.210 40.800 -0.009 0.000 1.101 284 D HN 0.357 nan 8.370 nan 0.000 0.426 285 T N -1.020 113.401 114.554 -0.222 0.000 2.665 285 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 285 T C 0.882 175.267 174.700 -0.525 0.000 1.035 285 T CA 1.484 63.289 62.100 -0.491 0.000 1.151 285 T CB -0.068 68.279 68.868 -0.868 0.000 0.862 285 T HN 0.330 nan 8.240 nan 0.000 0.438 286 Y N 0.584 120.891 120.300 0.011 0.000 2.587 286 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 286 Y C 0.763 176.684 175.900 0.035 0.000 1.065 286 Y CA -1.725 56.387 58.100 0.020 0.000 1.126 286 Y CB 0.776 39.249 38.460 0.022 0.000 1.279 286 Y HN -0.076 nan 8.280 nan 0.000 0.489 287 T N -2.595 112.078 114.554 0.197 0.000 2.874 287 T HA 0.220 4.570 4.350 -0.000 0.000 0.281 287 T C 1.080 175.857 174.700 0.128 0.000 0.994 287 T CA -0.801 61.376 62.100 0.128 0.000 1.015 287 T CB 1.386 70.306 68.868 0.088 0.000 1.028 287 T HN 0.812 nan 8.240 nan 0.000 0.523 288 K N 0.731 121.194 120.400 0.105 0.000 2.074 288 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 288 K C 2.233 178.872 176.600 0.065 0.000 1.048 288 K CA 1.830 58.172 56.287 0.092 0.000 0.926 288 K CB -0.252 32.298 32.500 0.084 0.000 0.713 288 K HN 0.738 nan 8.250 nan 0.000 0.444 289 K N 0.564 120.998 120.400 0.057 0.000 2.063 289 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 289 K C 2.039 178.657 176.600 0.029 0.000 1.048 289 K CA 1.855 58.165 56.287 0.038 0.000 0.928 289 K CB -0.008 32.513 32.500 0.034 0.000 0.713 289 K HN 0.294 nan 8.250 nan 0.000 0.442 290 Q N -0.072 119.753 119.800 0.041 0.000 2.172 290 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 290 Q C 2.074 178.061 176.000 -0.020 0.000 0.964 290 Q CA 1.116 56.931 55.803 0.019 0.000 0.855 290 Q CB 0.259 29.030 28.738 0.054 0.000 0.918 290 Q HN 0.160 nan 8.270 nan 0.000 0.444 291 V N 0.905 120.820 119.914 0.002 0.000 2.379 291 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 291 V C 2.035 178.104 176.094 -0.041 0.000 1.044 291 V CA 1.381 63.662 62.300 -0.032 0.000 1.036 291 V CB -0.323 31.515 31.823 0.024 0.000 0.664 291 V HN 0.333 nan 8.190 nan 0.000 0.453 292 L N -0.654 120.566 121.223 -0.006 0.000 2.141 292 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 292 L C 2.638 179.521 176.870 0.022 0.000 1.094 292 L CA 1.433 56.277 54.840 0.006 0.000 0.763 292 L CB -0.659 41.416 42.059 0.026 0.000 0.908 292 L HN 0.196 nan 8.230 nan 0.000 0.437 293 R N -0.629 119.873 120.500 0.004 0.000 2.115 293 R HA -0.104 4.235 4.340 -0.000 0.000 0.226 293 R C 2.207 178.515 176.300 0.015 0.000 1.100 293 R CA 1.156 57.260 56.100 0.006 0.000 0.980 293 R CB -0.239 30.052 30.300 -0.014 0.000 0.875 293 R HN 0.213 nan 8.270 nan 0.000 0.445 294 M N 1.099 120.677 119.600 -0.037 0.000 2.200 294 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 294 M C 1.885 178.127 176.300 -0.097 0.000 1.066 294 M CA 1.573 56.821 55.300 -0.087 0.000 1.127 294 M CB -0.151 32.346 32.600 -0.170 0.000 1.379 294 M HN 0.030 nan 8.290 nan 0.000 0.420 295 E N -1.063 119.087 120.200 -0.083 0.000 2.031 295 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 295 E C 2.154 178.693 176.600 -0.102 0.000 0.994 295 E CA 1.401 57.731 56.400 -0.116 0.000 0.800 295 E CB -0.435 29.206 29.700 -0.097 0.000 0.752 295 E HN 0.615 nan 8.360 nan 0.000 0.447 296 H N 0.275 119.283 119.070 -0.105 0.000 2.319 296 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 296 H C 2.397 177.679 175.328 -0.076 0.000 1.097 296 H CA 1.831 57.828 56.048 -0.085 0.000 1.285 296 H CB -0.101 29.641 29.762 -0.033 0.000 1.368 296 H HN 0.231 nan 8.280 nan 0.000 0.495 297 L N 0.427 121.716 121.223 0.110 0.000 2.017 297 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 297 L C 2.629 179.564 176.870 0.108 0.000 1.073 297 L CA 1.093 56.002 54.840 0.115 0.000 0.745 297 L CB -0.750 41.392 42.059 0.138 0.000 0.894 297 L HN 0.007 nan 8.230 nan 0.000 0.432 298 V N -0.182 119.746 119.914 0.023 0.000 2.287 298 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 298 V C 2.582 178.592 176.094 -0.140 0.000 1.053 298 V CA 2.224 64.526 62.300 0.004 0.000 1.027 298 V CB -0.601 31.093 31.823 -0.215 0.000 0.646 298 V HN 0.457 nan 8.190 nan 0.000 0.447 299 L N -0.655 120.365 121.223 -0.339 0.000 2.042 299 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 299 L C 2.623 179.234 176.870 -0.431 0.000 1.076 299 L CA 1.781 56.234 54.840 -0.644 0.000 0.749 299 L CB -0.689 40.696 42.059 -1.123 0.000 0.893 299 L HN 0.283 nan 8.230 nan 0.000 0.432 300 K N -0.377 119.893 120.400 -0.217 0.000 2.020 300 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 300 K C 2.021 178.594 176.600 -0.046 0.000 1.050 300 K CA 1.621 57.878 56.287 -0.050 0.000 0.929 300 K CB -0.400 32.115 32.500 0.025 0.000 0.714 300 K HN 0.136 nan 8.250 nan 0.000 0.443 301 V N 1.709 121.594 119.914 -0.048 0.000 2.453 301 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 301 V C 1.992 178.036 176.094 -0.084 0.000 1.048 301 V CA 1.303 63.554 62.300 -0.081 0.000 1.049 301 V CB -0.311 31.411 31.823 -0.168 0.000 0.672 301 V HN 0.275 nan 8.190 nan 0.000 0.457 302 L N 0.825 121.988 121.223 -0.099 0.000 2.610 302 L HA 0.023 4.363 4.340 -0.000 0.000 0.232 302 L C 1.522 178.343 176.870 -0.082 0.000 1.149 302 L CA 0.911 55.675 54.840 -0.126 0.000 0.872 302 L CB -1.303 40.613 42.059 -0.238 0.000 0.992 302 L HN 0.670 nan 8.230 nan 0.000 0.447 303 T N -3.748 110.786 114.554 -0.033 0.000 3.799 303 T HA -0.348 4.002 4.350 -0.000 0.000 0.358 303 T C 0.416 175.257 174.700 0.234 0.000 0.759 303 T CA 0.856 63.020 62.100 0.106 0.000 1.869 303 T CB -2.585 66.323 68.868 0.066 0.000 1.837 303 T HN 0.389 nan 8.240 nan 0.000 0.762 304 F N -1.196 118.678 119.950 -0.126 0.000 2.840 304 F HA -0.144 4.383 4.527 0.000 0.000 0.310 304 F C 0.491 176.206 175.800 -0.142 0.000 0.688 304 F CA 1.052 58.969 58.000 -0.137 0.000 1.286 304 F CB -1.702 37.244 39.000 -0.089 0.000 1.612 304 F HN 0.502 nan 8.300 nan 0.000 0.335 305 D N 2.279 122.667 120.400 -0.020 0.000 2.470 305 D HA 0.267 4.907 4.640 -0.000 0.000 0.226 305 D C 1.299 177.495 176.300 -0.173 0.000 1.196 305 D CA 0.028 53.999 54.000 -0.049 0.000 0.979 305 D CB 0.243 41.026 40.800 -0.029 0.000 1.059 305 D HN 0.350 nan 8.370 nan 0.000 0.515 306 L N 0.265 121.349 121.223 -0.232 0.000 2.554 306 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 306 L C 1.265 177.840 176.870 -0.492 0.000 1.104 306 L CA 0.063 54.625 54.840 -0.462 0.000 0.866 306 L CB 0.261 41.956 42.059 -0.606 0.000 1.047 306 L HN 0.155 nan 8.230 nan 0.000 0.468 307 A N 1.337 123.985 122.820 -0.287 0.000 3.078 307 A HA 0.615 4.935 4.320 -0.000 0.000 0.279 307 A C 0.516 178.089 177.584 -0.020 0.000 1.594 307 A CA -0.235 51.715 52.037 -0.145 0.000 1.301 307 A CB -0.488 18.635 19.000 0.205 0.000 1.162 307 A HN 0.187 nan 8.150 nan 0.000 0.585 308 A N 2.642 125.447 122.820 -0.025 0.000 2.309 308 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 308 A C -2.589 175.016 177.584 0.035 0.000 1.165 308 A CA -1.669 50.384 52.037 0.027 0.000 0.821 308 A CB 0.110 19.153 19.000 0.072 0.000 1.102 308 A HN 0.454 nan 8.150 nan 0.000 0.500 309 P HA 0.277 nan 4.420 nan 0.000 0.269 309 P C 0.099 177.469 177.300 0.117 0.000 1.209 309 P CA 0.265 63.395 63.100 0.051 0.000 0.776 309 P CB 0.833 32.615 31.700 0.138 0.000 0.876 310 T N -2.282 112.330 114.554 0.097 0.000 2.838 310 T HA 0.320 4.669 4.350 -0.000 0.000 0.292 310 T C 0.866 175.654 174.700 0.146 0.000 1.113 310 T CA -0.697 61.474 62.100 0.119 0.000 1.008 310 T CB 0.534 69.426 68.868 0.039 0.000 1.259 310 T HN -0.045 nan 8.240 nan 0.000 0.520 311 V N 1.346 121.321 119.914 0.102 0.000 2.358 311 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 311 V C 2.810 178.826 176.094 -0.131 0.000 1.047 311 V CA 2.457 64.789 62.300 0.053 0.000 1.035 311 V CB -1.246 30.642 31.823 0.108 0.000 0.658 311 V HN 1.014 nan 8.190 nan 0.000 0.452 312 N N 0.130 118.591 118.700 -0.399 0.000 2.137 312 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 312 N C 1.869 177.217 175.510 -0.269 0.000 1.017 312 N CA 1.888 54.697 53.050 -0.402 0.000 0.859 312 N CB -0.156 37.967 38.487 -0.606 0.000 1.002 312 N HN 0.576 nan 8.380 nan 0.000 0.428 313 Q N -1.369 118.303 119.800 -0.215 0.000 2.119 313 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 313 Q C 1.600 177.372 176.000 -0.380 0.000 0.972 313 Q CA 1.369 57.011 55.803 -0.267 0.000 0.847 313 Q CB -0.136 28.428 28.738 -0.289 0.000 0.903 313 Q HN 0.449 nan 8.270 nan 0.000 0.433 314 F N 0.332 120.097 119.950 -0.308 0.000 2.113 314 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 314 F C 2.034 177.300 175.800 -0.890 0.000 1.103 314 F CA 0.875 58.564 58.000 -0.519 0.000 1.248 314 F CB -0.278 38.437 39.000 -0.475 0.000 0.999 314 F HN 0.010 nan 8.300 nan 0.000 0.475 315 L N -0.615 120.248 121.223 -0.601 0.000 2.042 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.460 178.640 176.870 -1.150 0.000 1.076 315 L CA 1.721 56.079 54.840 -0.803 0.000 0.749 315 L CB -0.960 40.721 42.059 -0.630 0.000 0.893 315 L HN 0.173 nan 8.230 nan 0.000 0.432 316 T N -0.866 113.209 114.554 -0.797 0.000 2.759 316 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 316 T C 1.851 176.418 174.700 -0.221 0.000 1.042 316 T CA 1.406 63.199 62.100 -0.512 0.000 1.140 316 T CB -0.079 68.655 68.868 -0.224 0.000 0.864 316 T HN 0.441 nan 8.240 nan 0.000 0.455 317 Q N -0.524 119.177 119.800 -0.164 0.000 2.049 317 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 317 Q C 2.140 178.274 176.000 0.223 0.000 0.971 317 Q CA 1.173 57.038 55.803 0.103 0.000 0.833 317 Q CB -0.285 28.560 28.738 0.178 0.000 0.896 317 Q HN 0.528 nan 8.270 nan 0.000 0.434 318 Y N 0.090 120.296 120.300 -0.156 0.000 2.165 318 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 318 Y C 2.128 177.848 175.900 -0.299 0.000 1.155 318 Y CA 0.374 58.249 58.100 -0.375 0.000 1.164 318 Y CB -0.870 37.231 38.460 -0.599 0.000 0.978 318 Y HN 0.094 nan 8.280 nan 0.000 0.513 319 F N -0.215 119.654 119.950 -0.134 0.000 2.192 319 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 319 F C 2.186 178.021 175.800 0.059 0.000 1.079 319 F CA 0.560 58.546 58.000 -0.023 0.000 1.303 319 F CB -1.556 37.490 39.000 0.077 0.000 1.024 319 F HN 0.053 nan 8.300 nan 0.000 0.494 320 L N -0.935 120.445 121.223 0.261 0.000 2.549 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.230 320 L C 1.357 178.252 176.870 0.042 0.000 1.162 320 L CA 0.952 55.867 54.840 0.125 0.000 0.834 320 L CB -0.715 41.355 42.059 0.018 0.000 0.947 320 L HN 0.283 nan 8.230 nan 0.000 0.452 321 H N 0.028 119.116 119.070 0.031 0.000 2.487 321 H HA 0.165 4.721 4.556 -0.000 0.000 0.290 321 H C 0.207 175.587 175.328 0.087 0.000 1.081 321 H CA -0.209 55.843 56.048 0.006 0.000 1.116 321 H CB 0.494 30.200 29.762 -0.094 0.000 1.560 321 H HN 0.512 nan 8.280 nan 0.000 0.548 322 Q N 0.417 120.347 119.800 0.218 0.000 2.257 322 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 322 Q C -0.555 175.511 176.000 0.109 0.000 0.997 322 Q CA -0.993 54.948 55.803 0.229 0.000 0.873 322 Q CB 2.015 30.943 28.738 0.316 0.000 1.312 322 Q HN -0.024 nan 8.270 nan 0.000 0.450 323 Q N 2.420 122.273 119.800 0.088 0.000 2.674 323 Q HA 0.381 4.721 4.340 -0.000 0.000 0.249 323 Q C -2.203 173.814 176.000 0.029 0.000 1.011 323 Q CA -1.320 54.510 55.803 0.045 0.000 0.734 323 Q CB 1.583 30.344 28.738 0.038 0.000 1.201 323 Q HN 0.715 nan 8.270 nan 0.000 0.498 324 P HA 0.514 nan 4.420 nan 0.000 0.314 324 P C -0.816 176.498 177.300 0.023 0.000 1.306 324 P CA -0.728 62.383 63.100 0.018 0.000 0.782 324 P CB 0.490 32.192 31.700 0.004 0.000 1.337 325 A N 1.147 123.978 122.820 0.018 0.000 2.591 325 A HA 0.057 4.377 4.320 -0.000 0.000 0.244 325 A C 0.390 177.958 177.584 -0.026 0.000 1.031 325 A CA 0.394 52.436 52.037 0.008 0.000 0.767 325 A CB -1.259 17.743 19.000 0.004 0.000 0.942 325 A HN 0.547 nan 8.150 nan 0.000 0.514 326 N N 1.965 120.635 118.700 -0.049 0.000 2.491 326 N HA 0.225 4.965 4.740 -0.000 0.000 0.274 326 N C 0.516 175.937 175.510 -0.149 0.000 1.023 326 N CA -0.597 52.400 53.050 -0.087 0.000 0.902 326 N CB 1.145 39.594 38.487 -0.064 0.000 1.267 326 N HN 0.464 nan 8.380 nan 0.000 0.503 327 C N 2.735 121.915 119.300 -0.201 0.000 2.425 327 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 327 C C 2.321 177.154 174.990 -0.262 0.000 1.280 327 C CA 0.598 59.441 59.018 -0.292 0.000 1.744 327 C CB -0.316 27.113 27.740 -0.518 0.000 1.989 327 C HN 0.715 nan 8.230 nan 0.000 0.491 328 K N 0.545 120.808 120.400 -0.228 0.000 2.002 328 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 328 K C 1.905 178.490 176.600 -0.025 0.000 1.048 328 K CA 1.464 57.705 56.287 -0.077 0.000 0.930 328 K CB -0.401 32.063 32.500 -0.059 0.000 0.714 328 K HN 0.352 nan 8.250 nan 0.000 0.438 329 V N 2.160 122.031 119.914 -0.071 0.000 2.252 329 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 329 V C 2.116 178.163 176.094 -0.078 0.000 1.056 329 V CA 1.947 64.207 62.300 -0.066 0.000 1.022 329 V CB -0.603 31.168 31.823 -0.086 0.000 0.641 329 V HN 0.373 nan 8.190 nan 0.000 0.445 330 E N 0.444 120.476 120.200 -0.280 0.000 2.012 330 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 330 E C 2.417 179.061 176.600 0.073 0.000 1.007 330 E CA 1.783 57.856 56.400 -0.544 0.000 0.816 330 E CB -0.408 28.872 29.700 -0.700 0.000 0.762 330 E HN 0.525 nan 8.360 nan 0.000 0.451 331 S N 1.180 116.994 115.700 0.190 0.000 2.370 331 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 331 S C 1.968 176.762 174.600 0.324 0.000 1.033 331 S CA 0.975 59.415 58.200 0.400 0.000 1.011 331 S CB -0.261 63.254 63.200 0.526 0.000 0.852 331 S HN 0.150 nan 8.310 nan 0.000 0.457 332 L N 1.423 122.770 121.223 0.206 0.000 2.201 332 L HA 0.117 4.457 4.340 -0.000 0.000 0.212 332 L C 2.168 179.129 176.870 0.152 0.000 1.105 332 L CA 1.384 56.321 54.840 0.161 0.000 0.775 332 L CB -0.797 41.327 42.059 0.108 0.000 0.913 332 L HN 0.224 nan 8.230 nan 0.000 0.440 333 A N -0.779 122.174 122.820 0.222 0.000 1.872 333 A HA -0.148 4.171 4.320 -0.000 0.000 0.214 333 A C 2.174 179.897 177.584 0.232 0.000 1.187 333 A CA 1.741 53.956 52.037 0.297 0.000 0.614 333 A CB -0.481 18.894 19.000 0.625 0.000 0.826 333 A HN 0.402 nan 8.150 nan 0.000 0.442 334 M N -1.294 118.493 119.600 0.311 0.000 2.108 334 M HA -0.174 4.306 4.480 -0.000 0.000 0.257 334 M C 2.099 178.356 176.300 -0.072 0.000 1.071 334 M CA 1.508 56.936 55.300 0.213 0.000 1.093 334 M CB -1.424 31.409 32.600 0.388 0.000 1.345 334 M HN 0.572 nan 8.290 nan 0.000 0.403 335 F N 1.073 120.734 119.950 -0.482 0.000 2.102 335 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 335 F C 1.998 177.507 175.800 -0.485 0.000 1.105 335 F CA 1.525 58.968 58.000 -0.929 0.000 1.239 335 F CB -0.508 38.025 39.000 -0.778 0.000 0.991 335 F HN 0.028 nan 8.300 nan 0.000 0.474 336 L N -0.425 120.495 121.223 -0.505 0.000 2.095 336 L HA 0.055 4.395 4.340 -0.000 0.000 0.204 336 L C 2.863 179.496 176.870 -0.394 0.000 1.080 336 L CA 0.996 55.484 54.840 -0.586 0.000 0.759 336 L CB -1.614 40.206 42.059 -0.398 0.000 0.914 336 L HN 0.264 nan 8.230 nan 0.000 0.439 337 G N -0.034 108.649 108.800 -0.195 0.000 2.513 337 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 337 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 337 G C 1.469 176.303 174.900 -0.111 0.000 1.160 337 G CA 1.172 46.222 45.100 -0.084 0.000 0.767 337 G HN 0.393 nan 8.290 nan 0.000 0.571 338 E N -0.346 119.770 120.200 -0.140 0.000 2.150 338 E HA 0.023 4.372 4.350 -0.000 0.000 0.193 338 E C 2.583 178.994 176.600 -0.314 0.000 0.985 338 E CA 0.331 56.622 56.400 -0.182 0.000 0.814 338 E CB -0.157 29.484 29.700 -0.099 0.000 0.752 338 E HN 0.466 nan 8.360 nan 0.000 0.466 339 L N 0.388 121.332 121.223 -0.466 0.000 2.093 339 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 339 L C 2.597 179.219 176.870 -0.413 0.000 1.085 339 L CA 1.251 55.812 54.840 -0.465 0.000 0.755 339 L CB -0.489 41.218 42.059 -0.587 0.000 0.904 339 L HN 0.255 nan 8.230 nan 0.000 0.435 340 S N 0.192 115.565 115.700 -0.544 0.000 2.419 340 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 340 S C 1.900 176.316 174.600 -0.307 0.000 1.019 340 S CA 0.926 58.669 58.200 -0.762 0.000 0.982 340 S CB -0.722 61.928 63.200 -0.916 0.000 0.789 340 S HN 0.403 nan 8.310 nan 0.000 0.490 341 L N 0.547 121.629 121.223 -0.235 0.000 2.187 341 L HA -0.041 4.299 4.340 -0.000 0.000 0.213 341 L C 2.353 179.188 176.870 -0.059 0.000 1.100 341 L CA 0.899 55.652 54.840 -0.145 0.000 0.765 341 L CB -0.568 41.354 42.059 -0.228 0.000 0.904 341 L HN 0.364 nan 8.230 nan 0.000 0.437 342 I N -1.049 119.476 120.570 -0.075 0.000 2.716 342 I HA -0.065 4.105 4.170 -0.000 0.000 0.259 342 I C 0.209 176.371 176.117 0.074 0.000 1.172 342 I CA 0.963 62.249 61.300 -0.022 0.000 1.478 342 I CB -0.331 37.597 38.000 -0.119 0.000 1.104 342 I HN 0.172 nan 8.210 nan 0.000 0.439 343 D N 1.537 122.020 120.400 0.137 0.000 2.458 343 D HA 0.363 5.003 4.640 -0.000 0.000 0.258 343 D C 1.251 177.671 176.300 0.199 0.000 1.134 343 D CA 0.013 54.138 54.000 0.210 0.000 0.915 343 D CB 1.801 42.786 40.800 0.309 0.000 1.028 343 D HN -0.024 nan 8.370 nan 0.000 0.508 344 A N 2.263 125.145 122.820 0.103 0.000 1.894 344 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 344 A C 1.154 178.730 177.584 -0.015 0.000 1.237 344 A CA 1.474 53.533 52.037 0.037 0.000 0.660 344 A CB -0.187 18.783 19.000 -0.050 0.000 0.835 344 A HN 0.430 nan 8.150 nan 0.000 0.461 345 D N -0.887 119.489 120.400 -0.042 0.000 2.347 345 D HA 0.358 4.998 4.640 -0.000 0.000 0.235 345 D C -1.842 174.393 176.300 -0.109 0.000 1.149 345 D CA -1.995 51.948 54.000 -0.095 0.000 0.850 345 D CB 1.295 42.041 40.800 -0.090 0.000 1.061 345 D HN 0.161 nan 8.370 nan 0.000 0.487 346 P HA 0.056 nan 4.420 nan 0.000 0.272 346 P C 0.570 177.656 177.300 -0.356 0.000 1.276 346 P CA 0.086 62.973 63.100 -0.355 0.000 0.871 346 P CB 0.104 31.548 31.700 -0.426 0.000 1.313 347 Y N -0.509 119.796 120.300 0.007 0.000 2.616 347 Y HA 0.018 4.568 4.550 -0.000 0.000 0.296 347 Y C 1.903 177.807 175.900 0.007 0.000 1.154 347 Y CA 0.215 58.360 58.100 0.075 0.000 1.325 347 Y CB -0.832 37.696 38.460 0.113 0.000 1.007 347 Y HN -0.141 nan 8.280 nan 0.000 0.542 348 L N 0.803 122.061 121.223 0.057 0.000 2.633 348 L HA -0.118 4.222 4.340 -0.000 0.000 0.235 348 L C 1.875 178.713 176.870 -0.054 0.000 1.163 348 L CA 1.356 56.215 54.840 0.031 0.000 0.859 348 L CB -0.628 41.444 42.059 0.022 0.000 0.973 348 L HN 0.312 nan 8.230 nan 0.000 0.451 349 K N -3.196 117.081 120.400 -0.206 0.000 2.358 349 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 349 K C -0.524 175.884 176.600 -0.320 0.000 1.030 349 K CA -0.202 55.906 56.287 -0.299 0.000 1.097 349 K CB 0.197 32.434 32.500 -0.437 0.000 0.862 349 K HN -0.030 nan 8.250 nan 0.000 0.534 350 Y N 1.732 122.034 120.300 0.003 0.000 2.360 350 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 350 Y C 0.288 176.181 175.900 -0.011 0.000 1.039 350 Y CA -1.573 56.519 58.100 -0.013 0.000 1.109 350 Y CB 1.158 39.630 38.460 0.020 0.000 1.201 350 Y HN -0.135 nan 8.280 nan 0.000 0.458 351 L N 5.392 126.684 121.223 0.115 0.000 2.452 351 L HA 0.120 4.460 4.340 -0.000 0.000 0.267 351 L C -1.290 175.573 176.870 -0.012 0.000 1.188 351 L CA -1.451 53.405 54.840 0.026 0.000 0.821 351 L CB 0.578 42.622 42.059 -0.025 0.000 1.102 351 L HN 0.458 nan 8.230 nan 0.000 0.470 352 P HA -0.230 nan 4.420 nan 0.000 0.218 352 P C 1.449 178.615 177.300 -0.223 0.000 1.152 352 P CA 1.682 64.764 63.100 -0.031 0.000 0.857 352 P CB 0.144 31.897 31.700 0.088 0.000 0.787 353 S N -2.173 113.202 115.700 -0.542 0.000 2.414 353 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 353 S C 1.917 176.460 174.600 -0.094 0.000 1.022 353 S CA 0.918 58.666 58.200 -0.752 0.000 0.958 353 S CB -1.431 61.123 63.200 -1.076 0.000 0.797 353 S HN -0.034 nan 8.310 nan 0.000 0.493 354 V N 2.219 122.025 119.914 -0.180 0.000 2.323 354 V HA -0.029 4.091 4.120 -0.000 0.000 0.244 354 V C 2.439 178.420 176.094 -0.189 0.000 1.041 354 V CA 1.515 63.625 62.300 -0.317 0.000 1.025 354 V CB -0.796 30.798 31.823 -0.382 0.000 0.656 354 V HN 0.422 nan 8.190 nan 0.000 0.451 355 I N 1.008 121.518 120.570 -0.100 0.000 2.151 355 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 355 I C 2.671 178.788 176.117 0.001 0.000 1.080 355 I CA 1.777 63.044 61.300 -0.054 0.000 1.339 355 I CB -0.619 37.385 38.000 0.007 0.000 1.039 355 I HN 0.290 nan 8.210 nan 0.000 0.409 356 A N 0.731 123.581 122.820 0.050 0.000 1.978 356 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 356 A C 2.398 180.232 177.584 0.416 0.000 1.170 356 A CA 1.923 54.051 52.037 0.153 0.000 0.636 356 A CB -1.349 17.651 19.000 0.001 0.000 0.810 356 A HN 0.502 nan 8.150 nan 0.000 0.448 357 G N -0.566 108.437 108.800 0.339 0.000 2.404 357 G HA2 0.058 4.018 3.960 -0.000 0.000 0.214 357 G HA3 0.058 4.018 3.960 -0.000 0.000 0.214 357 G C 1.806 176.730 174.900 0.040 0.000 1.189 357 G CA 1.345 46.553 45.100 0.180 0.000 0.789 357 G HN 0.768 nan 8.290 nan 0.000 0.533 358 A N 1.351 124.127 122.820 -0.074 0.000 1.873 358 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 358 A C 2.842 180.481 177.584 0.092 0.000 1.193 358 A CA 2.846 54.852 52.037 -0.051 0.000 0.629 358 A CB -1.040 17.888 19.000 -0.120 0.000 0.826 358 A HN 0.893 nan 8.150 nan 0.000 0.447 359 A N -1.406 121.483 122.820 0.116 0.000 1.858 359 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 359 A C 2.081 179.833 177.584 0.280 0.000 1.190 359 A CA 1.740 53.856 52.037 0.131 0.000 0.617 359 A CB -0.808 18.248 19.000 0.094 0.000 0.827 359 A HN 0.690 nan 8.150 nan 0.000 0.443 360 F N 0.407 120.551 119.950 0.324 0.000 2.069 360 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 360 F C 2.250 178.286 175.800 0.394 0.000 1.113 360 F CA 2.406 60.675 58.000 0.449 0.000 1.214 360 F CB -0.825 38.580 39.000 0.674 0.000 0.978 360 F HN 0.525 nan 8.300 nan 0.000 0.474 361 H N -0.374 118.879 119.070 0.304 0.000 2.352 361 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 361 H C 2.079 177.434 175.328 0.044 0.000 1.097 361 H CA 2.219 58.352 56.048 0.142 0.000 1.311 361 H CB -0.631 29.218 29.762 0.145 0.000 1.377 361 H HN 0.297 nan 8.280 nan 0.000 0.504 362 L N 0.330 121.538 121.223 -0.024 0.000 2.083 362 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 362 L C 2.398 179.247 176.870 -0.034 0.000 1.083 362 L CA 1.903 56.721 54.840 -0.038 0.000 0.752 362 L CB -1.341 40.744 42.059 0.042 0.000 0.899 362 L HN 0.447 nan 8.230 nan 0.000 0.433 363 A N -1.096 121.694 122.820 -0.050 0.000 1.897 363 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 363 A C 2.196 179.721 177.584 -0.100 0.000 1.181 363 A CA 1.545 53.558 52.037 -0.040 0.000 0.620 363 A CB -0.860 18.151 19.000 0.017 0.000 0.821 363 A HN 0.410 nan 8.150 nan 0.000 0.443 364 L N -1.564 119.520 121.223 -0.231 0.000 2.017 364 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 364 L C 2.301 179.102 176.870 -0.116 0.000 1.073 364 L CA 2.355 57.050 54.840 -0.243 0.000 0.745 364 L CB -0.949 40.868 42.059 -0.403 0.000 0.894 364 L HN 0.519 nan 8.230 nan 0.000 0.432 365 Y N 0.227 120.352 120.300 -0.291 0.000 2.089 365 Y HA -0.269 4.280 4.550 -0.000 0.000 0.282 365 Y C 2.529 178.367 175.900 -0.103 0.000 1.139 365 Y CA 2.338 60.305 58.100 -0.222 0.000 1.123 365 Y CB -0.974 37.267 38.460 -0.364 0.000 0.980 365 Y HN 0.235 nan 8.280 nan 0.000 0.493 366 T N -0.189 114.307 114.554 -0.096 0.000 2.624 366 T HA -0.272 4.078 4.350 -0.000 0.000 0.266 366 T C 1.924 176.554 174.700 -0.117 0.000 1.050 366 T CA 2.308 64.358 62.100 -0.083 0.000 1.163 366 T CB -0.920 68.009 68.868 0.102 0.000 0.861 366 T HN 0.227 nan 8.240 nan 0.000 0.443 367 V N 1.143 121.007 119.914 -0.084 0.000 2.326 367 V HA -0.051 4.069 4.120 -0.000 0.000 0.237 367 V C 2.846 178.890 176.094 -0.084 0.000 1.044 367 V CA 1.946 64.207 62.300 -0.065 0.000 1.035 367 V CB -0.882 30.914 31.823 -0.046 0.000 0.675 367 V HN 0.690 nan 8.190 nan 0.000 0.470 368 T N -2.316 112.189 114.554 -0.082 0.000 3.100 368 T HA 0.262 4.612 4.350 -0.000 0.000 0.253 368 T C 1.517 176.172 174.700 -0.075 0.000 1.118 368 T CA 0.991 63.053 62.100 -0.065 0.000 1.058 368 T CB 0.513 69.356 68.868 -0.042 0.000 0.953 368 T HN 1.085 nan 8.240 nan 0.000 0.515 369 G N 1.674 110.392 108.800 -0.137 0.000 2.162 369 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 369 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 369 G C -0.043 174.903 174.900 0.078 0.000 0.976 369 G CA 0.461 45.453 45.100 -0.179 0.000 0.655 369 G HN 1.006 nan 8.290 nan 0.000 0.533 370 Q N -0.592 119.262 119.800 0.091 0.000 2.293 370 Q HA 0.826 5.166 4.340 -0.000 0.000 0.216 370 Q C -0.196 175.916 176.000 0.186 0.000 1.003 370 Q CA -0.564 55.324 55.803 0.142 0.000 0.995 370 Q CB 1.357 30.142 28.738 0.078 0.000 1.172 370 Q HN 0.170 nan 8.270 nan 0.000 0.518 371 S N -0.687 115.141 115.700 0.213 0.000 2.704 371 S HA 0.275 4.745 4.470 -0.000 0.000 0.305 371 S C -1.262 173.588 174.600 0.416 0.000 1.107 371 S CA -0.861 57.563 58.200 0.374 0.000 0.993 371 S CB 0.725 64.103 63.200 0.296 0.000 1.110 371 S HN 0.608 nan 8.310 nan 0.000 0.534 372 W N 5.372 126.883 121.300 0.352 0.000 2.603 372 W HA 0.022 4.682 4.660 -0.000 0.000 0.349 372 W C -2.527 174.069 176.519 0.129 0.000 1.291 372 W CA -0.831 56.632 57.345 0.197 0.000 1.277 372 W CB 0.137 29.589 29.460 -0.013 0.000 1.292 372 W HN 0.347 nan 8.180 nan 0.000 0.578 373 P HA 0.019 nan 4.420 nan 0.000 0.275 373 P C 0.167 177.321 177.300 -0.245 0.000 1.228 373 P CA 0.396 63.421 63.100 -0.126 0.000 0.786 373 P CB 0.861 32.523 31.700 -0.063 0.000 0.927 374 E N 0.905 121.054 120.200 -0.085 0.000 2.209 374 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 374 E C 1.843 178.385 176.600 -0.096 0.000 0.993 374 E CA 1.727 58.091 56.400 -0.059 0.000 0.819 374 E CB -0.260 29.437 29.700 -0.005 0.000 0.745 374 E HN 0.563 nan 8.360 nan 0.000 0.477 375 S N 0.676 116.324 115.700 -0.086 0.000 2.423 375 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 375 S C 1.937 176.427 174.600 -0.185 0.000 1.014 375 S CA 0.630 58.813 58.200 -0.029 0.000 0.965 375 S CB -0.217 63.069 63.200 0.143 0.000 0.785 375 S HN 0.192 nan 8.310 nan 0.000 0.495 376 L N 0.249 121.176 121.223 -0.492 0.000 2.375 376 L HA 0.261 4.601 4.340 -0.000 0.000 0.215 376 L C 2.304 178.930 176.870 -0.406 0.000 1.108 376 L CA 0.373 54.743 54.840 -0.785 0.000 0.830 376 L CB -0.407 40.756 42.059 -1.493 0.000 0.959 376 L HN 0.273 nan 8.230 nan 0.000 0.457 377 I N -0.323 120.112 120.570 -0.224 0.000 2.226 377 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 377 I C 2.749 178.857 176.117 -0.015 0.000 1.100 377 I CA 1.343 62.687 61.300 0.073 0.000 1.374 377 I CB -0.261 37.806 38.000 0.110 0.000 1.057 377 I HN 0.188 nan 8.210 nan 0.000 0.413 378 R N 0.588 121.047 120.500 -0.068 0.000 2.075 378 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 378 R C 2.381 178.628 176.300 -0.090 0.000 1.126 378 R CA 1.268 57.335 56.100 -0.054 0.000 0.963 378 R CB -0.174 30.103 30.300 -0.037 0.000 0.858 378 R HN 0.275 nan 8.270 nan 0.000 0.435 379 K N 0.023 120.321 120.400 -0.171 0.000 2.057 379 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 379 K C 1.720 178.172 176.600 -0.247 0.000 1.050 379 K CA 1.935 58.070 56.287 -0.253 0.000 0.935 379 K CB 0.104 32.348 32.500 -0.426 0.000 0.715 379 K HN 0.268 nan 8.250 nan 0.000 0.439 380 T N -4.727 109.693 114.554 -0.223 0.000 2.990 380 T HA 0.229 4.579 4.350 -0.000 0.000 0.249 380 T C 1.341 175.817 174.700 -0.373 0.000 1.039 380 T CA 0.584 62.535 62.100 -0.248 0.000 1.036 380 T CB 0.621 69.319 68.868 -0.284 0.000 0.994 380 T HN 0.359 nan 8.240 nan 0.000 0.489 381 G N 0.965 109.667 108.800 -0.164 0.000 2.184 381 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 381 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 381 G C -0.248 174.691 174.900 0.065 0.000 0.975 381 G CA 0.242 45.303 45.100 -0.066 0.000 0.642 381 G HN 0.601 nan 8.290 nan 0.000 0.536 382 Y N 1.788 122.164 120.300 0.126 0.000 2.304 382 Y HA 0.587 5.137 4.550 -0.000 0.000 0.328 382 Y C 1.192 177.144 175.900 0.086 0.000 1.123 382 Y CA -0.783 57.338 58.100 0.035 0.000 1.218 382 Y CB 1.072 39.486 38.460 -0.078 0.000 1.207 382 Y HN 0.325 nan 8.280 nan 0.000 0.495 383 T N -0.366 114.245 114.554 0.095 0.000 2.942 383 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 383 T C 0.942 175.501 174.700 -0.235 0.000 1.044 383 T CA -0.892 61.218 62.100 0.017 0.000 1.023 383 T CB 1.265 70.153 68.868 0.033 0.000 1.123 383 T HN 0.315 nan 8.240 nan 0.000 0.512 384 L N 0.849 121.927 121.223 -0.243 0.000 2.054 384 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 384 L C 2.696 179.408 176.870 -0.264 0.000 1.081 384 L CA 2.093 56.726 54.840 -0.345 0.000 0.780 384 L CB -1.438 40.465 42.059 -0.260 0.000 0.893 384 L HN 0.999 nan 8.230 nan 0.000 0.438 385 E N -0.473 119.630 120.200 -0.160 0.000 2.070 385 E HA -0.247 4.102 4.350 -0.000 0.000 0.197 385 E C 2.098 178.613 176.600 -0.143 0.000 1.004 385 E CA 2.085 58.412 56.400 -0.123 0.000 0.805 385 E CB 0.123 29.782 29.700 -0.068 0.000 0.744 385 E HN 0.669 nan 8.360 nan 0.000 0.451 386 S N 0.247 115.856 115.700 -0.151 0.000 2.423 386 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 386 S C 2.044 176.481 174.600 -0.271 0.000 1.014 386 S CA 0.679 58.782 58.200 -0.161 0.000 0.965 386 S CB -0.273 62.872 63.200 -0.091 0.000 0.785 386 S HN 0.265 nan 8.310 nan 0.000 0.495 387 L N 0.800 121.810 121.223 -0.355 0.000 2.446 387 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 387 L C 2.523 179.201 176.870 -0.320 0.000 1.116 387 L CA 0.437 55.022 54.840 -0.426 0.000 0.844 387 L CB -0.404 41.319 42.059 -0.559 0.000 0.970 387 L HN 0.271 nan 8.230 nan 0.000 0.457 388 K N 1.215 121.468 120.400 -0.245 0.000 2.049 388 K HA -0.234 4.086 4.320 -0.000 0.000 0.219 388 K C -0.547 175.968 176.600 -0.141 0.000 1.056 388 K CA 2.257 58.441 56.287 -0.172 0.000 0.946 388 K CB -0.859 31.566 32.500 -0.126 0.000 0.723 388 K HN 0.134 nan 8.250 nan 0.000 0.453 389 P HA -0.181 nan 4.420 nan 0.000 0.215 389 P C 1.557 178.772 177.300 -0.142 0.000 1.157 389 P CA 1.292 64.357 63.100 -0.059 0.000 0.874 389 P CB -0.103 31.611 31.700 0.024 0.000 0.790 390 C N -1.364 117.649 119.300 -0.479 0.000 2.457 390 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 390 C C 2.475 177.280 174.990 -0.308 0.000 1.309 390 C CA 0.308 58.796 59.018 -0.884 0.000 1.735 390 C CB -2.029 24.952 27.740 -1.265 0.000 1.992 390 C HN 0.071 nan 8.230 nan 0.000 0.493 391 L N 1.051 122.141 121.223 -0.222 0.000 2.042 391 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 391 L C 2.454 179.340 176.870 0.026 0.000 1.076 391 L CA 2.097 56.891 54.840 -0.076 0.000 0.749 391 L CB -0.837 41.158 42.059 -0.106 0.000 0.893 391 L HN 0.275 nan 8.230 nan 0.000 0.432 392 M N -1.067 118.534 119.600 0.003 0.000 2.080 392 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 392 M C 1.950 178.315 176.300 0.109 0.000 1.068 392 M CA 1.585 56.928 55.300 0.071 0.000 1.109 392 M CB -1.363 31.259 32.600 0.036 0.000 1.342 392 M HN 0.248 nan 8.290 nan 0.000 0.405 393 D N 0.365 120.810 120.400 0.076 0.000 2.077 393 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 393 D C 2.098 178.538 176.300 0.234 0.000 0.986 393 D CA 0.916 54.972 54.000 0.094 0.000 0.829 393 D CB -0.484 40.319 40.800 0.005 0.000 0.983 393 D HN 0.153 nan 8.370 nan 0.000 0.453 394 L N 0.947 122.343 121.223 0.288 0.000 2.051 394 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 394 L C 2.303 179.324 176.870 0.251 0.000 1.076 394 L CA 1.848 56.844 54.840 0.260 0.000 0.758 394 L CB -0.713 41.415 42.059 0.115 0.000 0.890 394 L HN 0.265 nan 8.230 nan 0.000 0.433 395 H N -1.708 117.446 119.070 0.141 0.000 2.319 395 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 395 H C 2.067 177.500 175.328 0.175 0.000 1.092 395 H CA 1.600 57.754 56.048 0.176 0.000 1.302 395 H CB 0.382 30.221 29.762 0.128 0.000 1.373 395 H HN 0.398 nan 8.280 nan 0.000 0.497 396 Q N -0.017 119.806 119.800 0.038 0.000 2.061 396 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 396 Q C 2.423 178.462 176.000 0.064 0.000 0.984 396 Q CA 1.659 57.448 55.803 -0.024 0.000 0.846 396 Q CB -0.830 27.919 28.738 0.019 0.000 0.902 396 Q HN 0.463 nan 8.270 nan 0.000 0.421 397 T N 0.912 115.563 114.554 0.160 0.000 2.699 397 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 397 T C 1.523 176.330 174.700 0.179 0.000 1.036 397 T CA 1.412 63.623 62.100 0.185 0.000 1.147 397 T CB -0.389 68.622 68.868 0.239 0.000 0.862 397 T HN 0.258 nan 8.240 nan 0.000 0.446 398 Y N 1.800 122.109 120.300 0.014 0.000 2.049 398 Y HA -0.095 4.455 4.550 -0.000 0.000 0.277 398 Y C 2.166 178.085 175.900 0.032 0.000 1.143 398 Y CA 0.870 58.987 58.100 0.028 0.000 1.115 398 Y CB -1.078 37.432 38.460 0.083 0.000 0.975 398 Y HN 0.151 nan 8.280 nan 0.000 0.487 399 L N 0.114 121.294 121.223 -0.072 0.000 2.064 399 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 399 L C 2.173 179.011 176.870 -0.053 0.000 1.077 399 L CA 2.154 56.893 54.840 -0.168 0.000 0.766 399 L CB -0.537 41.386 42.059 -0.228 0.000 0.890 399 L HN 0.174 nan 8.230 nan 0.000 0.435 400 K N -0.615 119.796 120.400 0.019 0.000 2.404 400 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 400 K C 2.035 178.706 176.600 0.119 0.000 1.023 400 K CA 0.495 56.815 56.287 0.055 0.000 1.094 400 K CB 0.175 32.710 32.500 0.058 0.000 0.841 400 K HN 0.228 nan 8.250 nan 0.000 0.523 401 A N 3.102 126.011 122.820 0.150 0.000 1.869 401 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 401 A C -0.554 177.143 177.584 0.187 0.000 1.203 401 A CA 1.568 53.724 52.037 0.197 0.000 0.638 401 A CB -1.539 17.629 19.000 0.280 0.000 0.831 401 A HN 0.162 nan 8.150 nan 0.000 0.450 402 P HA -0.078 nan 4.420 nan 0.000 0.230 402 P C 0.738 178.103 177.300 0.108 0.000 1.158 402 P CA 0.886 64.060 63.100 0.123 0.000 0.769 402 P CB 0.037 31.787 31.700 0.085 0.000 0.807 403 Q N -2.246 117.616 119.800 0.102 0.000 2.319 403 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 403 Q C 0.639 176.692 176.000 0.089 0.000 0.896 403 Q CA 0.106 55.955 55.803 0.076 0.000 0.942 403 Q CB -0.731 28.030 28.738 0.039 0.000 1.083 403 Q HN 0.462 nan 8.270 nan 0.000 0.510 404 H N 0.871 119.973 119.070 0.053 0.000 2.964 404 H HA 0.129 4.685 4.556 -0.000 0.000 0.328 404 H C 1.019 176.378 175.328 0.052 0.000 1.030 404 H CA 0.653 56.732 56.048 0.053 0.000 1.445 404 H CB 1.081 30.880 29.762 0.061 0.000 1.449 404 H HN 0.155 nan 8.280 nan 0.000 0.581 405 A N 4.915 127.760 122.820 0.043 0.000 1.997 405 A HA -0.208 4.112 4.320 -0.000 0.000 0.221 405 A C 1.015 178.738 177.584 0.231 0.000 1.172 405 A CA 1.277 53.381 52.037 0.112 0.000 0.645 405 A CB -0.046 18.972 19.000 0.030 0.000 0.813 405 A HN 0.671 nan 8.150 nan 0.000 0.454 406 Q N -0.651 119.422 119.800 0.456 0.000 2.290 406 Q HA 0.485 4.825 4.340 -0.000 0.000 0.259 406 Q C 0.060 176.142 176.000 0.137 0.000 0.941 406 Q CA -0.022 55.923 55.803 0.237 0.000 0.912 406 Q CB 1.503 30.338 28.738 0.162 0.000 1.244 406 Q HN 0.350 nan 8.270 nan 0.000 0.441 407 Q N 0.569 120.439 119.800 0.117 0.000 2.093 407 Q HA 0.230 4.570 4.340 -0.000 0.000 0.217 407 Q C 0.447 176.514 176.000 0.113 0.000 0.785 407 Q CA 0.057 55.929 55.803 0.116 0.000 1.038 407 Q CB 1.015 29.822 28.738 0.116 0.000 1.190 407 Q HN 0.528 nan 8.270 nan 0.000 0.468 408 S N 0.620 116.380 115.700 0.100 0.000 2.383 408 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 408 S C 1.887 176.562 174.600 0.125 0.000 1.026 408 S CA 0.771 59.030 58.200 0.099 0.000 0.981 408 S CB 0.077 63.329 63.200 0.087 0.000 0.818 408 S HN 0.315 nan 8.310 nan 0.000 0.472 409 I N 1.206 121.867 120.570 0.152 0.000 2.110 409 I HA -0.182 3.988 4.170 -0.000 0.000 0.236 409 I C 2.644 179.023 176.117 0.438 0.000 1.068 409 I CA 1.147 62.615 61.300 0.281 0.000 1.333 409 I CB -0.416 37.690 38.000 0.176 0.000 1.054 409 I HN 0.123 nan 8.210 nan 0.000 0.402 410 R N 0.715 121.477 120.500 0.436 0.000 2.162 410 R HA -0.260 4.080 4.340 -0.000 0.000 0.245 410 R C 2.308 178.704 176.300 0.160 0.000 1.129 410 R CA 2.156 58.446 56.100 0.317 0.000 0.940 410 R CB -0.611 29.847 30.300 0.264 0.000 0.875 410 R HN 0.428 nan 8.270 nan 0.000 0.437 411 E N 0.549 120.830 120.200 0.135 0.000 2.033 411 E HA -0.242 4.107 4.350 -0.000 0.000 0.199 411 E C 1.848 178.489 176.600 0.068 0.000 1.011 411 E CA 1.146 57.597 56.400 0.085 0.000 0.815 411 E CB -0.417 29.328 29.700 0.074 0.000 0.755 411 E HN 0.344 nan 8.360 nan 0.000 0.451 412 K N 0.169 120.610 120.400 0.068 0.000 2.059 412 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 412 K C 1.874 178.392 176.600 -0.136 0.000 1.050 412 K CA 1.539 57.807 56.287 -0.032 0.000 0.927 412 K CB -0.276 32.180 32.500 -0.073 0.000 0.714 412 K HN 0.133 nan 8.250 nan 0.000 0.447 413 Y N 0.662 120.923 120.300 -0.065 0.000 2.529 413 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 413 Y C 1.579 177.436 175.900 -0.072 0.000 1.177 413 Y CA 0.547 58.571 58.100 -0.128 0.000 1.305 413 Y CB 0.336 38.599 38.460 -0.329 0.000 1.047 413 Y HN 0.059 nan 8.280 nan 0.000 0.522 414 K N -0.189 120.240 120.400 0.048 0.000 2.296 414 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 414 K C 0.633 177.254 176.600 0.036 0.000 1.048 414 K CA 0.155 56.460 56.287 0.030 0.000 0.966 414 K CB -0.043 32.470 32.500 0.022 0.000 0.754 414 K HN 0.102 nan 8.250 nan 0.000 0.466 415 N N 0.490 119.223 118.700 0.056 0.000 2.508 415 N HA -0.063 4.677 4.740 -0.000 0.000 0.264 415 N C 0.868 176.344 175.510 -0.057 0.000 1.216 415 N CA 0.222 53.273 53.050 0.003 0.000 0.943 415 N CB 1.076 39.560 38.487 -0.006 0.000 1.113 415 N HN 0.017 nan 8.380 nan 0.000 0.447 416 S N 2.891 118.532 115.700 -0.098 0.000 2.392 416 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 416 S C 1.437 175.840 174.600 -0.329 0.000 1.041 416 S CA 1.302 59.411 58.200 -0.151 0.000 1.026 416 S CB -0.401 62.729 63.200 -0.116 0.000 0.845 416 S HN 0.684 nan 8.310 nan 0.000 0.465 417 K N 0.325 120.478 120.400 -0.412 0.000 2.173 417 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 417 K C 0.671 176.670 176.600 -1.003 0.000 1.046 417 K CA 1.841 57.692 56.287 -0.727 0.000 0.929 417 K CB -0.330 31.636 32.500 -0.890 0.000 0.720 417 K HN 0.652 nan 8.250 nan 0.000 0.453 418 Y N -0.602 119.517 120.300 -0.301 0.000 2.681 418 Y HA 0.175 4.725 4.550 -0.000 0.000 0.267 418 Y C -0.540 175.310 175.900 -0.082 0.000 1.166 418 Y CA -0.585 57.404 58.100 -0.185 0.000 1.209 418 Y CB -0.416 37.978 38.460 -0.110 0.000 1.161 418 Y HN 0.149 nan 8.280 nan 0.000 0.534 419 H N -1.504 117.603 119.070 0.062 0.000 2.791 419 H HA -0.164 4.392 4.556 -0.000 0.000 0.302 419 H C 1.702 177.064 175.328 0.058 0.000 1.198 419 H CA 0.520 56.596 56.048 0.047 0.000 1.145 419 H CB -1.492 28.299 29.762 0.048 0.000 1.385 419 H HN 0.604 nan 8.280 nan 0.000 0.409 420 G N 0.102 108.960 108.800 0.098 0.000 2.439 420 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.305 420 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.305 420 G C 1.395 176.326 174.900 0.051 0.000 0.966 420 G CA 1.311 46.452 45.100 0.068 0.000 0.890 420 G HN 1.166 nan 8.290 nan 0.000 0.513 421 V N -1.766 118.202 119.914 0.090 0.000 2.688 421 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 421 V C 2.613 178.606 176.094 -0.168 0.000 1.084 421 V CA 2.608 64.918 62.300 0.017 0.000 1.103 421 V CB -0.810 31.063 31.823 0.083 0.000 0.688 421 V HN 1.088 nan 8.190 nan 0.000 0.480 422 S N 0.129 115.634 115.700 -0.326 0.000 2.555 422 S HA 0.135 4.605 4.470 -0.000 0.000 0.230 422 S C 1.603 176.106 174.600 -0.162 0.000 0.978 422 S CA 1.191 59.055 58.200 -0.560 0.000 0.934 422 S CB -0.574 62.235 63.200 -0.653 0.000 0.766 422 S HN 0.626 nan 8.310 nan 0.000 0.533 423 L N 0.457 121.640 121.223 -0.067 0.000 2.446 423 L HA 0.335 4.675 4.340 -0.000 0.000 0.219 423 L C 0.735 177.617 176.870 0.020 0.000 1.116 423 L CA -0.013 54.823 54.840 -0.006 0.000 0.844 423 L CB -0.339 41.721 42.059 0.002 0.000 0.970 423 L HN 0.242 nan 8.230 nan 0.000 0.457 424 L N 0.754 122.000 121.223 0.038 0.000 2.483 424 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 424 L C 0.138 177.048 176.870 0.067 0.000 1.220 424 L CA -0.116 54.761 54.840 0.063 0.000 0.833 424 L CB 0.041 42.159 42.059 0.098 0.000 1.102 424 L HN 0.198 nan 8.230 nan 0.000 0.490 425 N N 2.332 121.049 118.700 0.029 0.000 2.472 425 N HA 0.292 5.032 4.740 -0.000 0.000 0.277 425 N C -2.346 173.122 175.510 -0.069 0.000 1.081 425 N CA -1.310 51.723 53.050 -0.029 0.000 0.973 425 N CB 0.461 38.929 38.487 -0.031 0.000 1.105 425 N HN 0.327 nan 8.380 nan 0.000 0.470 426 P HA 0.174 nan 4.420 nan 0.000 0.267 426 P C -2.534 174.719 177.300 -0.078 0.000 1.200 426 P CA -0.800 62.002 63.100 -0.497 0.000 0.772 426 P CB -0.402 30.689 31.700 -1.014 0.000 0.855 427 P HA 0.174 nan 4.420 nan 0.000 0.276 427 P C 0.611 178.041 177.300 0.217 0.000 1.230 427 P CA 0.006 63.175 63.100 0.115 0.000 0.776 427 P CB 0.557 32.337 31.700 0.133 0.000 0.888 428 E N 0.349 120.629 120.200 0.133 0.000 2.204 428 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 428 E C 0.514 177.251 176.600 0.228 0.000 0.989 428 E CA 0.993 57.478 56.400 0.141 0.000 0.824 428 E CB -0.046 29.693 29.700 0.066 0.000 0.756 428 E HN 0.603 nan 8.360 nan 0.000 0.477 429 T N -3.120 111.558 114.554 0.205 0.000 2.896 429 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 429 T C 0.321 175.080 174.700 0.098 0.000 1.108 429 T CA -0.824 61.378 62.100 0.170 0.000 1.004 429 T CB 1.460 70.398 68.868 0.118 0.000 1.159 429 T HN -0.051 nan 8.240 nan 0.000 0.499 430 L N 0.415 121.612 121.223 -0.042 0.000 2.664 430 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 430 L C 0.087 176.866 176.870 -0.153 0.000 1.113 430 L CA -0.451 54.290 54.840 -0.165 0.000 0.896 430 L CB -0.400 41.471 42.059 -0.314 0.000 1.163 430 L HN 0.887 nan 8.230 nan 0.000 0.497 431 N N 1.264 119.942 118.700 -0.037 0.000 2.629 431 N HA -0.203 4.537 4.740 -0.000 0.000 0.278 431 N C -0.859 174.607 175.510 -0.073 0.000 1.102 431 N CA 0.296 53.330 53.050 -0.027 0.000 0.759 431 N CB -1.107 37.392 38.487 0.019 0.000 0.911 431 N HN 0.265 nan 8.380 nan 0.000 0.553 432 L N 0.000 121.184 121.223 -0.065 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.797 54.840 -0.073 0.000 0.813 432 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502