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 2wev_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.936 176.094 -0.263 0.000 1.182 175 V CA 0.000 62.115 62.300 -0.308 0.000 1.235 175 V CB 0.000 31.688 31.823 -0.225 0.000 1.184 176 P HA 0.353 nan 4.420 nan 0.000 0.271 176 P C 0.185 177.246 177.300 -0.399 0.000 1.233 176 P CA 0.167 62.983 63.100 -0.474 0.000 0.789 176 P CB 0.465 31.528 31.700 -1.062 0.000 0.951 177 D N -1.353 118.863 120.400 -0.307 0.000 2.338 177 D HA -0.087 4.553 4.640 -0.000 0.000 0.239 177 D C 0.638 176.926 176.300 -0.019 0.000 1.095 177 D CA 0.328 54.262 54.000 -0.110 0.000 0.888 177 D CB -0.993 39.793 40.800 -0.024 0.000 0.899 177 D HN 0.657 nan 8.370 nan 0.000 0.525 178 Y N -4.005 116.347 120.300 0.086 0.000 2.527 178 Y HA 0.413 4.963 4.550 0.000 0.000 0.247 178 Y C 1.567 177.521 175.900 0.090 0.000 1.138 178 Y CA -0.810 57.331 58.100 0.068 0.000 1.228 178 Y CB -0.354 38.127 38.460 0.035 0.000 1.252 178 Y HN -0.055 nan 8.280 nan 0.000 0.531 179 H N 1.479 120.532 119.070 -0.029 0.000 2.357 179 H HA -0.046 4.510 4.556 0.000 0.000 0.301 179 H C 1.672 177.083 175.328 0.138 0.000 1.082 179 H CA 2.427 58.520 56.048 0.074 0.000 1.342 179 H CB 0.300 30.041 29.762 -0.035 0.000 1.389 179 H HN 0.467 nan 8.280 nan 0.000 0.511 180 E N -0.109 120.214 120.200 0.205 0.000 2.085 180 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 180 E C 1.637 178.349 176.600 0.187 0.000 0.994 180 E CA 1.212 57.721 56.400 0.181 0.000 0.801 180 E CB 0.065 29.841 29.700 0.126 0.000 0.743 180 E HN 0.551 nan 8.360 nan 0.000 0.453 181 D N 0.734 121.231 120.400 0.162 0.000 2.092 181 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 181 D C 2.044 178.438 176.300 0.157 0.000 0.994 181 D CA 0.978 55.065 54.000 0.145 0.000 0.828 181 D CB -0.297 40.578 40.800 0.126 0.000 0.963 181 D HN 0.186 nan 8.370 nan 0.000 0.450 182 I N 0.635 121.291 120.570 0.143 0.000 2.163 182 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 182 I C 2.563 178.733 176.117 0.087 0.000 1.085 182 I CA 1.185 62.545 61.300 0.101 0.000 1.347 182 I CB -0.382 37.617 38.000 -0.002 0.000 1.044 182 I HN 0.178 nan 8.210 nan 0.000 0.408 183 H N 0.921 120.006 119.070 0.025 0.000 2.352 183 H HA -0.173 4.383 4.556 0.000 0.000 0.299 183 H C 2.115 177.522 175.328 0.132 0.000 1.097 183 H CA 2.231 58.319 56.048 0.066 0.000 1.311 183 H CB 0.025 29.861 29.762 0.124 0.000 1.377 183 H HN 0.266 nan 8.280 nan 0.000 0.504 184 T N 0.380 115.020 114.554 0.143 0.000 2.821 184 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 184 T C 1.743 176.499 174.700 0.093 0.000 1.046 184 T CA 1.356 63.516 62.100 0.100 0.000 1.139 184 T CB -0.641 68.319 68.868 0.153 0.000 0.871 184 T HN 0.398 nan 8.240 nan 0.000 0.454 185 Y N 1.781 122.078 120.300 -0.005 0.000 2.200 185 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 185 Y C 1.951 177.836 175.900 -0.025 0.000 1.137 185 Y CA 0.706 58.799 58.100 -0.011 0.000 1.163 185 Y CB -0.609 37.843 38.460 -0.013 0.000 0.988 185 Y HN 0.115 nan 8.280 nan 0.000 0.518 186 L N -0.372 120.763 121.223 -0.147 0.000 2.079 186 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 186 L C 2.608 179.473 176.870 -0.009 0.000 1.081 186 L CA 1.114 55.820 54.840 -0.222 0.000 0.752 186 L CB -0.485 41.327 42.059 -0.412 0.000 0.896 186 L HN 0.101 nan 8.230 nan 0.000 0.433 187 R N 0.210 120.716 120.500 0.011 0.000 2.092 187 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 187 R C 2.061 178.354 176.300 -0.010 0.000 1.119 187 R CA 1.137 57.257 56.100 0.033 0.000 0.970 187 R CB -0.402 29.855 30.300 -0.073 0.000 0.864 187 R HN 0.505 nan 8.270 nan 0.000 0.440 188 E N -0.165 120.001 120.200 -0.057 0.000 2.031 188 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 188 E C 1.922 178.453 176.600 -0.116 0.000 0.994 188 E CA 1.114 57.473 56.400 -0.068 0.000 0.800 188 E CB -0.012 29.653 29.700 -0.059 0.000 0.752 188 E HN 0.081 nan 8.360 nan 0.000 0.447 189 M N 0.715 120.167 119.600 -0.248 0.000 2.296 189 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 189 M C 2.086 178.329 176.300 -0.094 0.000 1.064 189 M CA 1.357 56.516 55.300 -0.235 0.000 1.109 189 M CB -0.928 31.422 32.600 -0.417 0.000 1.396 189 M HN 0.186 nan 8.290 nan 0.000 0.430 190 E N -0.016 120.168 120.200 -0.027 0.000 2.204 190 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 190 E C 1.748 178.359 176.600 0.018 0.000 0.989 190 E CA 1.285 57.709 56.400 0.040 0.000 0.824 190 E CB -0.517 29.263 29.700 0.134 0.000 0.756 190 E HN 0.283 nan 8.360 nan 0.000 0.477 191 V N 1.529 121.444 119.914 0.003 0.000 2.427 191 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 191 V C 2.210 178.302 176.094 -0.004 0.000 1.051 191 V CA 2.054 64.356 62.300 0.003 0.000 1.048 191 V CB -0.449 31.377 31.823 0.004 0.000 0.666 191 V HN 0.233 nan 8.190 nan 0.000 0.456 192 K N -0.680 119.710 120.400 -0.017 0.000 2.217 192 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 192 K C 1.626 178.218 176.600 -0.012 0.000 1.051 192 K CA 1.288 57.565 56.287 -0.017 0.000 0.952 192 K CB -0.210 32.274 32.500 -0.026 0.000 0.736 192 K HN 0.419 nan 8.250 nan 0.000 0.453 193 C N 1.552 120.847 119.300 -0.009 0.000 2.614 193 C HA 0.175 4.635 4.460 -0.000 0.000 0.299 193 C C 0.633 175.635 174.990 0.021 0.000 1.293 193 C CA -0.836 58.184 59.018 0.005 0.000 1.713 193 C CB -1.178 26.566 27.740 0.005 0.000 1.890 193 C HN 0.249 nan 8.230 nan 0.000 0.602 194 K N 2.400 122.812 120.400 0.019 0.000 2.339 194 K HA 0.237 4.557 4.320 -0.000 0.000 0.286 194 K C -2.291 174.329 176.600 0.033 0.000 1.050 194 K CA -0.983 55.322 56.287 0.030 0.000 0.956 194 K CB 0.552 33.066 32.500 0.023 0.000 0.990 194 K HN 0.080 nan 8.250 nan 0.000 0.475 195 P HA -0.018 nan 4.420 nan 0.000 0.269 195 P C -1.148 176.206 177.300 0.089 0.000 1.217 195 P CA -0.202 62.943 63.100 0.075 0.000 0.783 195 P CB 0.445 32.230 31.700 0.142 0.000 0.898 196 K N 1.173 121.639 120.400 0.109 0.000 2.379 196 K HA 0.066 4.386 4.320 -0.000 0.000 0.284 196 K C 1.120 177.808 176.600 0.146 0.000 1.044 196 K CA -0.064 56.286 56.287 0.106 0.000 0.974 196 K CB 0.064 32.622 32.500 0.098 0.000 0.962 196 K HN 0.232 nan 8.250 nan 0.000 0.474 197 V N 1.736 121.679 119.914 0.049 0.000 2.515 197 V HA 0.008 4.128 4.120 -0.000 0.000 0.250 197 V C 1.224 177.288 176.094 -0.050 0.000 1.058 197 V CA 1.675 63.968 62.300 -0.011 0.000 1.064 197 V CB -0.643 31.144 31.823 -0.061 0.000 0.675 197 V HN 0.729 nan 8.190 nan 0.000 0.461 198 G N -0.699 108.090 108.800 -0.017 0.000 3.959 198 G HA2 0.218 4.177 3.960 -0.000 0.000 0.298 198 G HA3 0.218 4.177 3.960 -0.000 0.000 0.298 198 G C 0.721 175.613 174.900 -0.013 0.000 1.211 198 G CA 0.342 45.412 45.100 -0.049 0.000 1.001 198 G HN 0.732 nan 8.290 nan 0.000 0.561 199 Y N -1.215 119.073 120.300 -0.020 0.000 2.286 199 Y HA 0.208 4.758 4.550 -0.000 0.000 0.293 199 Y C 2.168 178.063 175.900 -0.009 0.000 1.124 199 Y CA 0.786 58.877 58.100 -0.016 0.000 1.178 199 Y CB -0.174 38.279 38.460 -0.011 0.000 1.010 199 Y HN 0.179 nan 8.280 nan 0.000 0.536 200 M N 2.139 121.515 119.600 -0.374 0.000 2.319 200 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 200 M C 2.062 178.321 176.300 -0.068 0.000 1.068 200 M CA 1.673 56.844 55.300 -0.215 0.000 1.118 200 M CB -0.466 31.887 32.600 -0.412 0.000 1.395 200 M HN 0.460 nan 8.290 nan 0.000 0.435 201 K N -0.880 119.474 120.400 -0.077 0.000 2.283 201 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 201 K C 1.264 177.861 176.600 -0.005 0.000 1.048 201 K CA 1.197 57.460 56.287 -0.039 0.000 0.948 201 K CB -0.344 32.128 32.500 -0.048 0.000 0.742 201 K HN 0.298 nan 8.250 nan 0.000 0.458 202 K N 0.774 121.186 120.400 0.021 0.000 2.404 202 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 202 K C 0.023 176.655 176.600 0.053 0.000 1.023 202 K CA 0.022 56.330 56.287 0.035 0.000 1.094 202 K CB 0.429 32.954 32.500 0.043 0.000 0.841 202 K HN 0.150 nan 8.250 nan 0.000 0.523 203 Q N 1.002 120.845 119.800 0.073 0.000 2.349 203 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 203 Q C -2.013 174.016 176.000 0.047 0.000 0.980 203 Q CA -1.613 54.238 55.803 0.080 0.000 0.924 203 Q CB 1.305 30.123 28.738 0.134 0.000 1.209 203 Q HN 0.002 nan 8.270 nan 0.000 0.445 204 P HA -0.113 nan 4.420 nan 0.000 0.218 204 P C 0.497 177.812 177.300 0.025 0.000 1.149 204 P CA 1.155 64.270 63.100 0.024 0.000 0.817 204 P CB 0.501 32.212 31.700 0.019 0.000 0.785 205 D N -1.621 118.799 120.400 0.034 0.000 2.474 205 D HA 0.130 4.770 4.640 -0.000 0.000 0.213 205 D C 0.509 176.833 176.300 0.039 0.000 1.120 205 D CA -0.122 53.898 54.000 0.033 0.000 0.836 205 D CB 0.334 41.154 40.800 0.034 0.000 1.019 205 D HN 0.141 nan 8.370 nan 0.000 0.507 206 I N -2.865 117.736 120.570 0.052 0.000 3.002 206 I HA 0.664 4.833 4.170 -0.000 0.000 0.310 206 I C -0.665 175.482 176.117 0.051 0.000 1.087 206 I CA -0.688 60.648 61.300 0.060 0.000 1.017 206 I CB 2.458 40.511 38.000 0.089 0.000 1.226 206 I HN -0.353 nan 8.210 nan 0.000 0.443 207 T N 1.339 115.920 114.554 0.045 0.000 2.901 207 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 207 T C 0.498 175.213 174.700 0.024 0.000 1.084 207 T CA -0.522 61.591 62.100 0.022 0.000 1.008 207 T CB 1.768 70.644 68.868 0.013 0.000 1.170 207 T HN 0.718 nan 8.240 nan 0.000 0.509 208 N N 0.499 119.196 118.700 -0.006 0.000 2.192 208 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 208 N C 2.007 177.539 175.510 0.035 0.000 1.013 208 N CA 1.172 54.222 53.050 -0.001 0.000 0.863 208 N CB 0.062 38.532 38.487 -0.027 0.000 0.990 208 N HN 0.434 nan 8.380 nan 0.000 0.430 209 S N 0.426 116.144 115.700 0.030 0.000 2.371 209 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 209 S C 1.893 176.526 174.600 0.056 0.000 1.029 209 S CA 0.685 58.910 58.200 0.041 0.000 0.978 209 S CB -0.045 63.167 63.200 0.020 0.000 0.833 209 S HN 0.203 nan 8.310 nan 0.000 0.466 210 M N 0.828 120.458 119.600 0.050 0.000 2.108 210 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 210 M C 2.522 178.872 176.300 0.084 0.000 1.066 210 M CA 1.707 57.043 55.300 0.059 0.000 1.107 210 M CB -0.455 32.178 32.600 0.055 0.000 1.356 210 M HN 0.332 nan 8.290 nan 0.000 0.406 211 R N 0.582 121.139 120.500 0.094 0.000 2.081 211 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 211 R C 2.192 178.560 176.300 0.114 0.000 1.131 211 R CA 1.672 57.842 56.100 0.115 0.000 0.960 211 R CB -0.315 30.059 30.300 0.124 0.000 0.856 211 R HN 0.370 nan 8.270 nan 0.000 0.436 212 A N 1.275 124.160 122.820 0.108 0.000 1.892 212 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 212 A C 2.176 179.839 177.584 0.131 0.000 1.188 212 A CA 1.793 53.906 52.037 0.126 0.000 0.631 212 A CB -0.605 18.491 19.000 0.161 0.000 0.822 212 A HN 0.397 nan 8.150 nan 0.000 0.447 213 I N -1.077 119.567 120.570 0.123 0.000 2.315 213 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 213 I C 2.435 178.656 176.117 0.175 0.000 1.117 213 I CA 1.136 62.513 61.300 0.128 0.000 1.404 213 I CB -0.270 37.781 38.000 0.085 0.000 1.071 213 I HN 0.418 nan 8.210 nan 0.000 0.419 214 L N 0.538 121.865 121.223 0.173 0.000 1.994 214 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 214 L C 2.424 179.465 176.870 0.285 0.000 1.071 214 L CA 1.828 56.825 54.840 0.261 0.000 0.745 214 L CB -0.493 41.687 42.059 0.202 0.000 0.892 214 L HN -0.043 nan 8.230 nan 0.000 0.431 215 V N 0.046 120.061 119.914 0.169 0.000 2.332 215 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 215 V C 2.316 178.465 176.094 0.092 0.000 1.055 215 V CA 2.087 64.446 62.300 0.099 0.000 1.038 215 V CB -0.868 30.980 31.823 0.043 0.000 0.651 215 V HN 0.633 nan 8.190 nan 0.000 0.450 216 D N -1.382 119.092 120.400 0.124 0.000 2.144 216 D HA -0.257 4.383 4.640 -0.000 0.000 0.200 216 D C 1.897 178.297 176.300 0.168 0.000 0.978 216 D CA 1.286 55.355 54.000 0.114 0.000 0.833 216 D CB -0.213 40.658 40.800 0.119 0.000 0.961 216 D HN 0.565 nan 8.370 nan 0.000 0.470 217 W N 0.902 122.230 121.300 0.046 0.000 2.363 217 W HA -0.063 4.597 4.660 -0.000 0.000 0.296 217 W C 1.531 178.085 176.519 0.059 0.000 1.212 217 W CA 1.104 58.481 57.345 0.053 0.000 1.260 217 W CB -0.382 29.110 29.460 0.053 0.000 1.131 217 W HN 0.017 nan 8.180 nan 0.000 0.530 218 L N -0.017 121.113 121.223 -0.154 0.000 2.141 218 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 218 L C 2.308 179.052 176.870 -0.210 0.000 1.094 218 L CA 1.086 55.709 54.840 -0.361 0.000 0.763 218 L CB -1.197 40.762 42.059 -0.167 0.000 0.908 218 L HN -0.139 nan 8.230 nan 0.000 0.437 219 V N -0.011 119.849 119.914 -0.089 0.000 2.332 219 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 219 V C 2.368 178.440 176.094 -0.037 0.000 1.055 219 V CA 1.925 64.202 62.300 -0.038 0.000 1.038 219 V CB -0.464 31.365 31.823 0.010 0.000 0.651 219 V HN 0.477 nan 8.190 nan 0.000 0.450 220 E N -0.319 119.852 120.200 -0.047 0.000 2.072 220 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 220 E C 2.266 178.833 176.600 -0.055 0.000 0.985 220 E CA 1.300 57.689 56.400 -0.018 0.000 0.801 220 E CB -0.163 29.563 29.700 0.043 0.000 0.750 220 E HN 0.456 nan 8.360 nan 0.000 0.452 221 V N 0.943 120.734 119.914 -0.206 0.000 2.332 221 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 221 V C 2.369 178.458 176.094 -0.008 0.000 1.055 221 V CA 2.057 64.255 62.300 -0.170 0.000 1.038 221 V CB -1.076 30.440 31.823 -0.512 0.000 0.651 221 V HN 0.421 nan 8.190 nan 0.000 0.450 222 G N -0.479 108.291 108.800 -0.050 0.000 2.440 222 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 222 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 222 G C 1.490 176.426 174.900 0.059 0.000 1.154 222 G CA 0.788 45.901 45.100 0.021 0.000 0.767 222 G HN 0.497 nan 8.290 nan 0.000 0.552 223 E N 0.441 120.665 120.200 0.040 0.000 2.072 223 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 223 E C 2.359 178.970 176.600 0.018 0.000 0.985 223 E CA 1.301 57.724 56.400 0.037 0.000 0.801 223 E CB -0.230 29.490 29.700 0.033 0.000 0.750 223 E HN 0.634 nan 8.360 nan 0.000 0.452 224 E N 0.136 120.348 120.200 0.020 0.000 2.110 224 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 224 E C 1.010 177.485 176.600 -0.208 0.000 0.988 224 E CA 1.149 57.507 56.400 -0.069 0.000 0.804 224 E CB -0.241 29.447 29.700 -0.020 0.000 0.745 224 E HN 0.268 nan 8.360 nan 0.000 0.458 225 Y N 0.599 120.869 120.300 -0.050 0.000 2.493 225 Y HA 0.336 4.886 4.550 0.000 0.000 0.275 225 Y C -0.230 175.660 175.900 -0.017 0.000 1.183 225 Y CA 0.000 58.072 58.100 -0.047 0.000 1.258 225 Y CB 0.161 38.567 38.460 -0.089 0.000 1.108 225 Y HN -0.104 nan 8.280 nan 0.000 0.521 226 K N 0.564 121.010 120.400 0.077 0.000 3.148 226 K HA -0.210 4.110 4.320 -0.000 0.000 0.267 226 K C -0.714 175.940 176.600 0.090 0.000 0.996 226 K CA 0.252 56.575 56.287 0.060 0.000 0.737 226 K CB -2.025 30.493 32.500 0.029 0.000 1.308 226 K HN 0.361 nan 8.250 nan 0.000 0.470 227 L N 0.971 122.257 121.223 0.105 0.000 2.421 227 L HA 0.191 4.531 4.340 -0.000 0.000 0.263 227 L C 1.233 178.162 176.870 0.097 0.000 1.122 227 L CA -0.969 53.933 54.840 0.104 0.000 0.804 227 L CB 0.593 42.713 42.059 0.101 0.000 1.150 227 L HN 0.127 nan 8.230 nan 0.000 0.457 228 Q N 1.152 121.011 119.800 0.098 0.000 2.421 228 Q HA 0.033 4.373 4.340 -0.000 0.000 0.255 228 Q C 0.604 176.678 176.000 0.124 0.000 1.013 228 Q CA -0.018 55.849 55.803 0.105 0.000 0.895 228 Q CB 0.448 29.241 28.738 0.092 0.000 1.271 228 Q HN 0.451 nan 8.270 nan 0.000 0.460 229 N N 1.385 120.178 118.700 0.155 0.000 2.309 229 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 229 N C 1.398 177.050 175.510 0.237 0.000 1.018 229 N CA 0.933 54.105 53.050 0.203 0.000 0.876 229 N CB 0.124 38.759 38.487 0.246 0.000 0.972 229 N HN 0.563 nan 8.380 nan 0.000 0.434 230 E N 0.589 120.873 120.200 0.140 0.000 2.106 230 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 230 E C 1.464 178.127 176.600 0.104 0.000 0.984 230 E CA 1.288 57.746 56.400 0.096 0.000 0.806 230 E CB -0.324 29.406 29.700 0.050 0.000 0.750 230 E HN 0.184 nan 8.360 nan 0.000 0.458 231 T N 1.262 115.873 114.554 0.095 0.000 2.720 231 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 231 T C 1.761 176.464 174.700 0.005 0.000 1.037 231 T CA 1.261 63.397 62.100 0.060 0.000 1.144 231 T CB -0.339 68.579 68.868 0.083 0.000 0.864 231 T HN 0.185 nan 8.240 nan 0.000 0.444 232 L N -0.186 121.058 121.223 0.035 0.000 2.017 232 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 232 L C 2.531 179.342 176.870 -0.099 0.000 1.073 232 L CA 1.822 56.640 54.840 -0.036 0.000 0.745 232 L CB -0.317 41.727 42.059 -0.026 0.000 0.894 232 L HN 0.347 nan 8.230 nan 0.000 0.432 233 H N -0.559 118.462 119.070 -0.082 0.000 2.353 233 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 233 H C 2.203 177.413 175.328 -0.197 0.000 1.090 233 H CA 1.903 57.890 56.048 -0.102 0.000 1.327 233 H CB -0.105 29.616 29.762 -0.067 0.000 1.383 233 H HN 0.246 nan 8.280 nan 0.000 0.508 234 L N -0.429 120.697 121.223 -0.163 0.000 2.046 234 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 234 L C 2.737 179.052 176.870 -0.925 0.000 1.077 234 L CA 0.919 55.425 54.840 -0.558 0.000 0.747 234 L CB -0.541 41.186 42.059 -0.553 0.000 0.896 234 L HN 0.338 nan 8.230 nan 0.000 0.432 235 A N -0.289 122.202 122.820 -0.548 0.000 1.908 235 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 235 A C 2.327 179.774 177.584 -0.229 0.000 1.181 235 A CA 2.040 53.858 52.037 -0.365 0.000 0.627 235 A CB -0.875 18.034 19.000 -0.152 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N 1.168 120.972 119.914 -0.183 0.000 2.358 236 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 236 V C 2.517 178.583 176.094 -0.047 0.000 1.047 236 V CA 1.999 64.248 62.300 -0.086 0.000 1.035 236 V CB -0.983 30.782 31.823 -0.096 0.000 0.658 236 V HN 0.780 nan 8.190 nan 0.000 0.452 237 N N -0.081 118.559 118.700 -0.100 0.000 2.104 237 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 237 N C 1.983 177.559 175.510 0.110 0.000 1.024 237 N CA 1.873 54.916 53.050 -0.012 0.000 0.853 237 N CB -0.189 38.274 38.487 -0.041 0.000 1.008 237 N HN 0.477 nan 8.380 nan 0.000 0.424 238 Y N 1.493 121.768 120.300 -0.042 0.000 2.128 238 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 238 Y C 2.571 178.459 175.900 -0.021 0.000 1.154 238 Y CA 0.371 58.439 58.100 -0.053 0.000 1.149 238 Y CB -0.989 37.414 38.460 -0.094 0.000 0.976 238 Y HN 0.048 nan 8.280 nan 0.000 0.505 239 I N 0.064 120.712 120.570 0.129 0.000 2.127 239 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 239 I C 2.093 178.246 176.117 0.060 0.000 1.075 239 I CA 1.753 63.101 61.300 0.080 0.000 1.334 239 I CB -0.409 37.628 38.000 0.062 0.000 1.040 239 I HN 0.117 nan 8.210 nan 0.000 0.405 240 D N 0.587 121.016 120.400 0.049 0.000 2.117 240 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 240 D C 2.366 178.568 176.300 -0.164 0.000 0.987 240 D CA 1.244 55.232 54.000 -0.020 0.000 0.829 240 D CB -0.227 40.661 40.800 0.148 0.000 0.961 240 D HN 0.290 nan 8.370 nan 0.000 0.460 241 R N -0.502 119.983 120.500 -0.025 0.000 2.092 241 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 241 R C 2.249 178.504 176.300 -0.074 0.000 1.119 241 R CA 0.637 56.711 56.100 -0.042 0.000 0.970 241 R CB -0.390 29.922 30.300 0.020 0.000 0.864 241 R HN 0.164 nan 8.270 nan 0.000 0.440 242 F N 1.097 120.953 119.950 -0.157 0.000 2.146 242 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 242 F C 1.641 177.314 175.800 -0.213 0.000 1.096 242 F CA 1.368 59.274 58.000 -0.157 0.000 1.275 242 F CB 0.013 38.943 39.000 -0.118 0.000 1.008 242 F HN -0.098 nan 8.300 nan 0.000 0.480 243 L N -0.608 120.528 121.223 -0.145 0.000 2.465 243 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 243 L C 2.131 178.625 176.870 -0.627 0.000 1.145 243 L CA 0.545 55.164 54.840 -0.369 0.000 0.834 243 L CB -0.664 41.144 42.059 -0.419 0.000 0.944 243 L HN 0.067 nan 8.230 nan 0.000 0.451 244 S N -0.594 114.759 115.700 -0.579 0.000 2.453 244 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 244 S C 1.863 176.346 174.600 -0.195 0.000 1.005 244 S CA 1.289 59.293 58.200 -0.327 0.000 0.949 244 S CB 0.059 63.145 63.200 -0.190 0.000 0.774 244 S HN 0.632 nan 8.310 nan 0.000 0.510 245 S N -0.876 114.665 115.700 -0.265 0.000 2.687 245 S HA 0.405 4.875 4.470 -0.000 0.000 0.247 245 S C 0.177 174.610 174.600 -0.279 0.000 1.050 245 S CA -0.470 57.592 58.200 -0.231 0.000 1.063 245 S CB 0.274 63.340 63.200 -0.224 0.000 1.039 245 S HN 0.109 nan 8.310 nan 0.000 0.580 246 M N 2.415 121.784 119.600 -0.385 0.000 2.253 246 M HA 0.504 4.984 4.480 -0.000 0.000 0.314 246 M C -0.819 175.378 176.300 -0.173 0.000 1.019 246 M CA -0.251 54.830 55.300 -0.365 0.000 0.932 246 M CB 1.452 33.601 32.600 -0.753 0.000 1.606 246 M HN -0.024 nan 8.290 nan 0.000 0.430 247 S N 2.249 117.899 115.700 -0.082 0.000 2.531 247 S HA 0.540 5.010 4.470 -0.000 0.000 0.279 247 S C -0.043 174.575 174.600 0.030 0.000 1.305 247 S CA -0.520 57.675 58.200 -0.009 0.000 1.058 247 S CB 0.569 63.768 63.200 -0.002 0.000 0.899 247 S HN 0.487 nan 8.310 nan 0.000 0.493 248 V N 4.523 124.476 119.914 0.065 0.000 2.709 248 V HA 0.379 4.499 4.120 -0.000 0.000 0.308 248 V C -0.489 175.649 176.094 0.073 0.000 1.062 248 V CA -0.917 61.437 62.300 0.090 0.000 0.901 248 V CB 1.805 33.712 31.823 0.140 0.000 1.003 248 V HN 0.590 nan 8.190 nan 0.000 0.425 249 L N 4.288 125.550 121.223 0.064 0.000 2.418 249 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 249 L C 1.927 178.833 176.870 0.061 0.000 1.143 249 L CA 0.195 55.068 54.840 0.055 0.000 0.809 249 L CB 0.750 42.838 42.059 0.048 0.000 1.124 249 L HN 0.808 nan 8.230 nan 0.000 0.456 250 R N 1.115 121.645 120.500 0.051 0.000 2.127 250 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 250 R C 1.343 177.676 176.300 0.055 0.000 1.134 250 R CA 1.445 57.574 56.100 0.049 0.000 0.975 250 R CB -0.837 29.482 30.300 0.033 0.000 0.865 250 R HN 0.753 nan 8.270 nan 0.000 0.447 251 G N 0.694 109.530 108.800 0.059 0.000 2.679 251 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 251 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 251 G C 1.134 176.136 174.900 0.171 0.000 1.137 251 G CA 0.030 45.178 45.100 0.081 0.000 0.787 251 G HN 0.155 nan 8.290 nan 0.000 0.534 252 K N -0.369 120.108 120.400 0.129 0.000 2.373 252 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 252 K C 1.876 178.498 176.600 0.038 0.000 1.054 252 K CA -0.405 55.938 56.287 0.094 0.000 1.065 252 K CB 0.203 32.732 32.500 0.047 0.000 0.886 252 K HN 0.269 nan 8.250 nan 0.000 0.546 253 L N 2.192 123.457 121.223 0.071 0.000 2.042 253 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 253 L C 2.297 179.200 176.870 0.055 0.000 1.076 253 L CA 1.956 56.833 54.840 0.061 0.000 0.749 253 L CB -0.398 41.707 42.059 0.077 0.000 0.893 253 L HN 0.223 nan 8.230 nan 0.000 0.432 254 Q N -1.409 118.446 119.800 0.092 0.000 2.224 254 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 254 Q C 2.156 178.205 176.000 0.082 0.000 0.970 254 Q CA 1.327 57.199 55.803 0.114 0.000 0.865 254 Q CB -0.084 28.698 28.738 0.074 0.000 0.922 254 Q HN 0.516 nan 8.270 nan 0.000 0.445 255 L N -0.275 120.820 121.223 -0.214 0.000 2.056 255 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 255 L C 2.073 178.762 176.870 -0.302 0.000 1.078 255 L CA 1.335 55.812 54.840 -0.604 0.000 0.749 255 L CB -0.540 40.894 42.059 -1.042 0.000 0.901 255 L HN 0.044 nan 8.230 nan 0.000 0.433 256 V N 0.151 119.920 119.914 -0.242 0.000 2.287 256 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 256 V C 2.636 178.636 176.094 -0.158 0.000 1.053 256 V CA 1.898 64.021 62.300 -0.294 0.000 1.027 256 V CB -1.843 29.815 31.823 -0.273 0.000 0.646 256 V HN 0.617 nan 8.190 nan 0.000 0.447 257 G N -0.382 108.415 108.800 -0.004 0.000 2.440 257 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 257 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 257 G C 1.684 176.667 174.900 0.139 0.000 1.154 257 G CA 1.653 46.824 45.100 0.119 0.000 0.767 257 G HN 0.491 nan 8.290 nan 0.000 0.552 258 T N 1.663 116.330 114.554 0.188 0.000 2.737 258 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 258 T C 2.832 177.513 174.700 -0.032 0.000 1.038 258 T CA 1.516 63.740 62.100 0.207 0.000 1.144 258 T CB -0.422 68.620 68.868 0.289 0.000 0.866 258 T HN 0.373 nan 8.240 nan 0.000 0.434 259 A N 1.553 124.302 122.820 -0.118 0.000 1.902 259 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 259 A C 2.651 180.120 177.584 -0.193 0.000 1.181 259 A CA 1.867 53.780 52.037 -0.206 0.000 0.623 259 A CB -1.125 17.735 19.000 -0.233 0.000 0.818 259 A HN 0.510 nan 8.150 nan 0.000 0.443 260 A N -1.235 121.511 122.820 -0.124 0.000 1.902 260 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 260 A C 2.174 179.763 177.584 0.008 0.000 1.181 260 A CA 2.186 54.220 52.037 -0.005 0.000 0.623 260 A CB -0.435 18.573 19.000 0.014 0.000 0.818 260 A HN 0.521 nan 8.150 nan 0.000 0.443 261 M N -1.056 118.510 119.600 -0.056 0.000 2.200 261 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 261 M C 1.824 178.014 176.300 -0.183 0.000 1.066 261 M CA 1.158 56.437 55.300 -0.034 0.000 1.127 261 M CB -0.460 32.188 32.600 0.080 0.000 1.379 261 M HN 0.365 nan 8.290 nan 0.000 0.420 262 L N 0.005 120.850 121.223 -0.630 0.000 1.989 262 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 262 L C 2.054 178.736 176.870 -0.314 0.000 1.071 262 L CA 2.046 56.326 54.840 -0.934 0.000 0.749 262 L CB -0.992 40.480 42.059 -0.978 0.000 0.890 262 L HN 0.392 nan 8.230 nan 0.000 0.431 263 L N -0.776 120.351 121.223 -0.159 0.000 2.046 263 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 263 L C 2.649 179.620 176.870 0.170 0.000 1.077 263 L CA 1.262 56.097 54.840 -0.009 0.000 0.747 263 L CB -0.857 41.168 42.059 -0.057 0.000 0.896 263 L HN 0.412 nan 8.230 nan 0.000 0.432 264 A N -0.859 122.091 122.820 0.217 0.000 1.933 264 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 264 A C 2.492 180.185 177.584 0.180 0.000 1.175 264 A CA 2.145 54.302 52.037 0.200 0.000 0.628 264 A CB -0.579 18.403 19.000 -0.030 0.000 0.814 264 A HN 0.389 nan 8.150 nan 0.000 0.444 265 S N -0.415 115.354 115.700 0.115 0.000 2.368 265 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 265 S C 1.943 176.614 174.600 0.118 0.000 1.029 265 S CA 1.542 59.820 58.200 0.131 0.000 0.988 265 S CB -0.193 63.118 63.200 0.184 0.000 0.838 265 S HN 0.629 nan 8.310 nan 0.000 0.462 266 K N 0.140 120.599 120.400 0.099 0.000 2.097 266 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 266 K C 1.810 178.478 176.600 0.114 0.000 1.050 266 K CA 1.136 57.475 56.287 0.087 0.000 0.938 266 K CB -0.242 32.296 32.500 0.063 0.000 0.718 266 K HN 0.323 nan 8.250 nan 0.000 0.442 267 F N 1.542 121.520 119.950 0.047 0.000 2.186 267 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 267 F C 2.134 177.957 175.800 0.037 0.000 1.090 267 F CA 1.506 59.540 58.000 0.056 0.000 1.307 267 F CB 0.286 39.352 39.000 0.111 0.000 1.019 267 F HN -0.054 nan 8.300 nan 0.000 0.489 268 E N -0.401 119.885 120.200 0.142 0.000 2.399 268 E HA 0.072 4.422 4.350 -0.000 0.000 0.205 268 E C 0.166 176.774 176.600 0.014 0.000 0.906 268 E CA 0.068 56.512 56.400 0.073 0.000 0.998 268 E CB 0.090 29.905 29.700 0.193 0.000 1.002 268 E HN 0.159 nan 8.360 nan 0.000 0.501 269 E N 0.765 120.985 120.200 0.033 0.000 2.313 269 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 269 E C 1.218 177.786 176.600 -0.054 0.000 1.038 269 E CA -0.355 56.058 56.400 0.022 0.000 0.863 269 E CB 1.082 30.829 29.700 0.078 0.000 1.060 269 E HN 0.083 nan 8.360 nan 0.000 0.402 270 I N 0.589 121.102 120.570 -0.094 0.000 2.163 270 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 270 I C 0.648 176.477 176.117 -0.480 0.000 1.081 270 I CA 1.479 62.600 61.300 -0.299 0.000 1.353 270 I CB -0.635 37.184 38.000 -0.303 0.000 1.054 270 I HN 0.397 nan 8.210 nan 0.000 0.407 271 Y N 2.537 122.859 120.300 0.037 0.000 2.646 271 Y HA 0.417 4.967 4.550 -0.000 0.000 0.334 271 Y C -2.061 173.881 175.900 0.071 0.000 1.004 271 Y CA -2.984 55.145 58.100 0.047 0.000 1.301 271 Y CB 0.267 38.752 38.460 0.041 0.000 1.093 271 Y HN 0.063 nan 8.280 nan 0.000 0.530 272 P HA 0.229 nan 4.420 nan 0.000 0.274 272 P C -2.588 174.839 177.300 0.212 0.000 1.231 272 P CA -1.398 61.818 63.100 0.193 0.000 0.790 272 P CB 0.566 32.365 31.700 0.164 0.000 0.951 273 P HA 0.147 nan 4.420 nan 0.000 0.269 273 P C 0.001 177.432 177.300 0.218 0.000 1.209 273 P CA 0.127 63.303 63.100 0.128 0.000 0.776 273 P CB 0.414 31.988 31.700 -0.211 0.000 0.876 274 E N 0.201 120.492 120.200 0.153 0.000 2.408 274 E HA 0.015 4.365 4.350 -0.000 0.000 0.259 274 E C 1.167 177.914 176.600 0.246 0.000 1.110 274 E CA -0.525 55.976 56.400 0.169 0.000 0.929 274 E CB 0.458 30.224 29.700 0.110 0.000 0.971 274 E HN 0.101 nan 8.360 nan 0.000 0.438 275 V N 2.094 122.140 119.914 0.220 0.000 2.469 275 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 275 V C 2.025 178.258 176.094 0.232 0.000 1.064 275 V CA 2.280 64.727 62.300 0.245 0.000 1.066 275 V CB -0.831 31.070 31.823 0.129 0.000 0.667 275 V HN 0.828 nan 8.190 nan 0.000 0.461 276 A N -0.302 122.614 122.820 0.161 0.000 1.940 276 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 276 A C 2.207 179.885 177.584 0.156 0.000 1.176 276 A CA 1.746 53.868 52.037 0.142 0.000 0.631 276 A CB -0.366 18.692 19.000 0.096 0.000 0.814 276 A HN 0.543 nan 8.150 nan 0.000 0.446 277 E N -0.621 119.636 120.200 0.096 0.000 2.106 277 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 277 E C 1.641 178.195 176.600 -0.077 0.000 0.984 277 E CA 0.943 57.343 56.400 0.000 0.000 0.806 277 E CB -0.491 29.073 29.700 -0.225 0.000 0.750 277 E HN 0.728 nan 8.360 nan 0.000 0.458 278 F N 0.521 120.486 119.950 0.025 0.000 2.293 278 F HA -0.132 4.395 4.527 0.000 0.000 0.300 278 F C 2.389 178.275 175.800 0.143 0.000 1.086 278 F CA 0.502 58.528 58.000 0.042 0.000 1.375 278 F CB -0.421 38.582 39.000 0.005 0.000 1.045 278 F HN -0.145 nan 8.300 nan 0.000 0.516 279 V N -0.901 119.190 119.914 0.295 0.000 2.307 279 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 279 V C 2.070 178.305 176.094 0.236 0.000 1.045 279 V CA 1.883 64.335 62.300 0.254 0.000 1.024 279 V CB -0.944 31.003 31.823 0.207 0.000 0.651 279 V HN 0.381 nan 8.190 nan 0.000 0.449 280 Y N 1.792 122.164 120.300 0.120 0.000 2.207 280 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 280 Y C 2.306 178.292 175.900 0.143 0.000 1.156 280 Y CA 2.166 60.332 58.100 0.110 0.000 1.182 280 Y CB -0.302 38.218 38.460 0.100 0.000 0.979 280 Y HN 0.392 nan 8.280 nan 0.000 0.521 281 I N -1.329 119.361 120.570 0.200 0.000 2.700 281 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 281 I C 1.762 178.042 176.117 0.272 0.000 1.219 281 I CA 1.810 63.243 61.300 0.222 0.000 1.463 281 I CB -0.959 37.206 38.000 0.275 0.000 1.092 281 I HN 0.355 nan 8.210 nan 0.000 0.452 282 T N -3.123 111.542 114.554 0.184 0.000 3.107 282 T HA 0.077 4.427 4.350 -0.000 0.000 0.249 282 T C 0.732 175.369 174.700 -0.106 0.000 1.096 282 T CA 0.363 62.497 62.100 0.057 0.000 1.012 282 T CB -0.367 68.581 68.868 0.132 0.000 0.977 282 T HN 0.463 nan 8.240 nan 0.000 0.527 283 D N 1.920 122.234 120.400 -0.143 0.000 2.746 283 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 283 D C -0.426 175.797 176.300 -0.129 0.000 1.129 283 D CA 0.976 54.865 54.000 -0.184 0.000 0.691 283 D CB -2.000 38.697 40.800 -0.170 0.000 1.077 283 D HN 0.519 nan 8.370 nan 0.000 0.432 284 D N -1.753 118.603 120.400 -0.073 0.000 2.811 284 D HA -0.205 4.435 4.640 -0.000 0.000 0.231 284 D C 1.143 177.370 176.300 -0.122 0.000 1.157 284 D CA 1.383 55.360 54.000 -0.038 0.000 0.716 284 D CB -1.442 39.350 40.800 -0.013 0.000 1.077 284 D HN 0.513 nan 8.370 nan 0.000 0.428 285 T N -1.504 112.899 114.554 -0.252 0.000 2.833 285 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 285 T C 0.695 175.033 174.700 -0.604 0.000 1.054 285 T CA 1.229 63.013 62.100 -0.527 0.000 1.135 285 T CB 0.039 68.381 68.868 -0.876 0.000 0.869 285 T HN 0.299 nan 8.240 nan 0.000 0.466 286 Y N 0.624 120.930 120.300 0.010 0.000 2.536 286 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 286 Y C 0.635 176.557 175.900 0.036 0.000 1.000 286 Y CA -1.948 56.165 58.100 0.021 0.000 1.051 286 Y CB 0.880 39.356 38.460 0.026 0.000 1.259 286 Y HN -0.103 nan 8.280 nan 0.000 0.468 287 T N -2.421 112.254 114.554 0.202 0.000 2.816 287 T HA 0.223 4.573 4.350 -0.000 0.000 0.282 287 T C 1.108 175.885 174.700 0.128 0.000 0.993 287 T CA -0.752 61.427 62.100 0.131 0.000 0.994 287 T CB 1.286 70.209 68.868 0.091 0.000 1.025 287 T HN 0.796 nan 8.240 nan 0.000 0.529 288 K N 0.359 120.820 120.400 0.102 0.000 2.057 288 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 288 K C 2.292 178.928 176.600 0.060 0.000 1.049 288 K CA 1.281 57.621 56.287 0.088 0.000 0.931 288 K CB -0.178 32.369 32.500 0.079 0.000 0.714 288 K HN 0.670 nan 8.250 nan 0.000 0.440 289 K N 0.670 121.100 120.400 0.050 0.000 2.063 289 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 289 K C 2.067 178.679 176.600 0.021 0.000 1.048 289 K CA 1.773 58.078 56.287 0.029 0.000 0.928 289 K CB 0.014 32.530 32.500 0.027 0.000 0.713 289 K HN 0.298 nan 8.250 nan 0.000 0.442 290 Q N -0.017 119.805 119.800 0.037 0.000 2.079 290 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 290 Q C 2.142 178.119 176.000 -0.038 0.000 0.974 290 Q CA 1.519 57.327 55.803 0.009 0.000 0.840 290 Q CB 0.019 28.787 28.738 0.050 0.000 0.898 290 Q HN 0.133 nan 8.270 nan 0.000 0.430 291 V N 0.820 120.728 119.914 -0.010 0.000 2.332 291 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 291 V C 2.089 178.152 176.094 -0.051 0.000 1.055 291 V CA 1.326 63.603 62.300 -0.039 0.000 1.038 291 V CB -0.419 31.423 31.823 0.032 0.000 0.651 291 V HN 0.290 nan 8.190 nan 0.000 0.450 292 L N -0.481 120.730 121.223 -0.019 0.000 2.109 292 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 292 L C 2.523 179.385 176.870 -0.013 0.000 1.086 292 L CA 1.669 56.498 54.840 -0.018 0.000 0.760 292 L CB -1.006 41.050 42.059 -0.004 0.000 0.910 292 L HN 0.240 nan 8.230 nan 0.000 0.437 293 R N -1.720 118.769 120.500 -0.018 0.000 2.075 293 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 293 R C 2.135 178.438 176.300 0.005 0.000 1.126 293 R CA 1.428 57.527 56.100 -0.002 0.000 0.963 293 R CB -0.359 29.935 30.300 -0.010 0.000 0.858 293 R HN 0.206 nan 8.270 nan 0.000 0.435 294 M N 1.328 120.892 119.600 -0.059 0.000 2.117 294 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 294 M C 1.973 178.190 176.300 -0.138 0.000 1.065 294 M CA 1.725 56.952 55.300 -0.121 0.000 1.114 294 M CB -0.257 32.217 32.600 -0.209 0.000 1.361 294 M HN 0.074 nan 8.290 nan 0.000 0.408 295 E N -1.406 118.724 120.200 -0.118 0.000 2.070 295 E HA -0.342 4.008 4.350 -0.000 0.000 0.197 295 E C 2.037 178.573 176.600 -0.106 0.000 1.004 295 E CA 2.031 58.352 56.400 -0.132 0.000 0.805 295 E CB -0.347 29.294 29.700 -0.098 0.000 0.744 295 E HN 0.749 nan 8.360 nan 0.000 0.451 296 H N -0.298 118.699 119.070 -0.121 0.000 2.353 296 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 296 H C 1.985 177.257 175.328 -0.093 0.000 1.090 296 H CA 1.726 57.716 56.048 -0.097 0.000 1.327 296 H CB -0.160 29.577 29.762 -0.043 0.000 1.383 296 H HN 0.220 nan 8.280 nan 0.000 0.508 297 L N -0.225 121.004 121.223 0.009 0.000 2.056 297 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 297 L C 2.220 179.108 176.870 0.030 0.000 1.078 297 L CA 1.238 56.094 54.840 0.027 0.000 0.749 297 L CB -0.642 41.482 42.059 0.109 0.000 0.901 297 L HN 0.211 nan 8.230 nan 0.000 0.433 298 V N -0.361 119.508 119.914 -0.074 0.000 2.343 298 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 298 V C 2.585 178.548 176.094 -0.219 0.000 1.051 298 V CA 2.034 64.273 62.300 -0.100 0.000 1.036 298 V CB -0.660 30.970 31.823 -0.322 0.000 0.654 298 V HN 0.430 nan 8.190 nan 0.000 0.451 299 L N -0.114 120.865 121.223 -0.407 0.000 2.042 299 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 299 L C 2.642 179.165 176.870 -0.578 0.000 1.076 299 L CA 2.103 56.508 54.840 -0.725 0.000 0.749 299 L CB -0.635 40.766 42.059 -1.097 0.000 0.893 299 L HN 0.333 nan 8.230 nan 0.000 0.432 300 K N 0.113 120.286 120.400 -0.379 0.000 2.002 300 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 300 K C 2.015 178.541 176.600 -0.122 0.000 1.048 300 K CA 1.767 57.937 56.287 -0.196 0.000 0.930 300 K CB -0.067 32.341 32.500 -0.153 0.000 0.714 300 K HN 0.099 nan 8.250 nan 0.000 0.438 301 V N 1.926 121.785 119.914 -0.092 0.000 2.343 301 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 301 V C 2.189 178.225 176.094 -0.097 0.000 1.051 301 V CA 1.488 63.732 62.300 -0.093 0.000 1.036 301 V CB -0.321 31.436 31.823 -0.110 0.000 0.654 301 V HN 0.346 nan 8.190 nan 0.000 0.451 302 L N 0.847 121.999 121.223 -0.118 0.000 2.599 302 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 302 L C 1.423 178.224 176.870 -0.114 0.000 1.141 302 L CA 0.882 55.639 54.840 -0.139 0.000 0.877 302 L CB -1.166 40.748 42.059 -0.242 0.000 1.009 302 L HN 0.722 nan 8.230 nan 0.000 0.447 303 T N -3.785 110.719 114.554 -0.085 0.000 3.852 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.361 303 T C 0.420 175.208 174.700 0.146 0.000 0.759 303 T CA 0.710 62.829 62.100 0.033 0.000 1.899 303 T CB -2.701 66.183 68.868 0.028 0.000 1.822 303 T HN 0.372 nan 8.240 nan 0.000 0.778 304 F N -1.213 118.663 119.950 -0.123 0.000 2.973 304 F HA -0.161 4.365 4.527 -0.000 0.000 0.299 304 F C 0.628 176.355 175.800 -0.122 0.000 0.737 304 F CA 1.256 59.182 58.000 -0.123 0.000 1.151 304 F CB -1.439 37.515 39.000 -0.076 0.000 1.440 304 F HN 0.492 nan 8.300 nan 0.000 0.367 305 D N 1.883 122.266 120.400 -0.028 0.000 2.517 305 D HA 0.278 4.918 4.640 -0.000 0.000 0.220 305 D C 1.285 177.492 176.300 -0.154 0.000 1.158 305 D CA 0.017 53.990 54.000 -0.046 0.000 0.992 305 D CB 0.200 40.983 40.800 -0.028 0.000 1.058 305 D HN 0.346 nan 8.370 nan 0.000 0.516 306 L N 0.294 121.393 121.223 -0.207 0.000 2.513 306 L HA 0.161 4.501 4.340 -0.000 0.000 0.222 306 L C 1.453 178.023 176.870 -0.500 0.000 1.096 306 L CA 0.101 54.693 54.840 -0.413 0.000 0.857 306 L CB 0.219 41.978 42.059 -0.500 0.000 1.026 306 L HN 0.144 nan 8.230 nan 0.000 0.469 307 A N 1.373 123.997 122.820 -0.326 0.000 3.077 307 A HA 0.535 4.855 4.320 -0.000 0.000 0.255 307 A C 0.712 178.243 177.584 -0.089 0.000 1.728 307 A CA -0.173 51.740 52.037 -0.206 0.000 1.383 307 A CB -0.734 18.358 19.000 0.153 0.000 1.097 307 A HN 0.207 nan 8.150 nan 0.000 0.634 308 A N 1.990 124.752 122.820 -0.097 0.000 2.366 308 A HA 0.629 4.949 4.320 -0.000 0.000 0.272 308 A C -2.520 175.038 177.584 -0.043 0.000 1.135 308 A CA -1.484 50.531 52.037 -0.036 0.000 0.804 308 A CB -0.038 18.975 19.000 0.022 0.000 1.064 308 A HN 0.427 nan 8.150 nan 0.000 0.499 309 P HA 0.255 nan 4.420 nan 0.000 0.268 309 P C 0.042 177.359 177.300 0.028 0.000 1.204 309 P CA 0.239 63.310 63.100 -0.047 0.000 0.768 309 P CB 0.874 32.574 31.700 0.001 0.000 0.842 310 T N -1.806 112.741 114.554 -0.013 0.000 2.930 310 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 310 T C 1.092 175.822 174.700 0.050 0.000 1.052 310 T CA -0.779 61.332 62.100 0.018 0.000 1.017 310 T CB 0.616 69.441 68.868 -0.072 0.000 1.137 310 T HN -0.031 nan 8.240 nan 0.000 0.511 311 V N 1.473 121.414 119.914 0.046 0.000 2.324 311 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 311 V C 2.812 178.809 176.094 -0.162 0.000 1.060 311 V CA 2.459 64.765 62.300 0.011 0.000 1.042 311 V CB -1.290 30.561 31.823 0.047 0.000 0.650 311 V HN 0.989 nan 8.190 nan 0.000 0.450 312 N N 0.027 118.481 118.700 -0.410 0.000 2.149 312 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 312 N C 1.915 177.239 175.510 -0.310 0.000 1.019 312 N CA 1.767 54.555 53.050 -0.437 0.000 0.857 312 N CB -0.164 37.926 38.487 -0.662 0.000 0.997 312 N HN 0.604 nan 8.380 nan 0.000 0.426 313 Q N -1.474 118.154 119.800 -0.286 0.000 2.083 313 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 313 Q C 1.583 177.311 176.000 -0.453 0.000 0.969 313 Q CA 1.192 56.793 55.803 -0.336 0.000 0.838 313 Q CB -0.133 28.382 28.738 -0.372 0.000 0.900 313 Q HN 0.408 nan 8.270 nan 0.000 0.436 314 F N 0.434 120.151 119.950 -0.388 0.000 2.259 314 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 314 F C 1.929 177.121 175.800 -1.013 0.000 1.088 314 F CA 0.847 58.460 58.000 -0.645 0.000 1.358 314 F CB -0.137 38.509 39.000 -0.590 0.000 1.040 314 F HN 0.017 nan 8.300 nan 0.000 0.505 315 L N -0.705 120.156 121.223 -0.603 0.000 2.046 315 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 315 L C 2.374 178.530 176.870 -1.190 0.000 1.077 315 L CA 1.678 56.010 54.840 -0.845 0.000 0.747 315 L CB -1.097 40.553 42.059 -0.681 0.000 0.896 315 L HN 0.122 nan 8.230 nan 0.000 0.432 316 T N -1.138 112.976 114.554 -0.732 0.000 2.759 316 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 316 T C 1.865 176.452 174.700 -0.190 0.000 1.042 316 T CA 1.305 63.170 62.100 -0.391 0.000 1.140 316 T CB -0.172 68.601 68.868 -0.158 0.000 0.864 316 T HN 0.377 nan 8.240 nan 0.000 0.455 317 Q N -0.547 119.131 119.800 -0.203 0.000 2.083 317 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 317 Q C 2.158 178.226 176.000 0.113 0.000 0.969 317 Q CA 1.059 56.877 55.803 0.024 0.000 0.838 317 Q CB -0.167 28.583 28.738 0.021 0.000 0.900 317 Q HN 0.554 nan 8.270 nan 0.000 0.436 318 Y N -0.560 119.613 120.300 -0.211 0.000 2.274 318 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 318 Y C 1.997 177.706 175.900 -0.318 0.000 1.145 318 Y CA 0.355 58.232 58.100 -0.373 0.000 1.203 318 Y CB -0.641 37.503 38.460 -0.526 0.000 0.984 318 Y HN 0.115 nan 8.280 nan 0.000 0.533 319 F N -0.331 119.524 119.950 -0.158 0.000 2.269 319 F HA -0.165 4.362 4.527 0.000 0.000 0.301 319 F C 2.121 177.976 175.800 0.092 0.000 1.082 319 F CA 0.457 58.418 58.000 -0.064 0.000 1.360 319 F CB -1.355 37.656 39.000 0.018 0.000 1.041 319 F HN 0.045 nan 8.300 nan 0.000 0.512 320 L N -0.979 120.434 121.223 0.316 0.000 2.353 320 L HA -0.199 4.140 4.340 -0.000 0.000 0.220 320 L C 1.393 178.345 176.870 0.136 0.000 1.133 320 L CA 1.115 56.075 54.840 0.201 0.000 0.798 320 L CB -0.731 41.412 42.059 0.141 0.000 0.922 320 L HN 0.277 nan 8.230 nan 0.000 0.445 321 H N -0.464 118.666 119.070 0.100 0.000 2.507 321 H HA 0.225 4.781 4.556 -0.000 0.000 0.294 321 H C 0.180 175.608 175.328 0.168 0.000 1.064 321 H CA -0.269 55.826 56.048 0.078 0.000 1.138 321 H CB 0.422 30.187 29.762 0.005 0.000 1.515 321 H HN 0.450 nan 8.280 nan 0.000 0.547 322 Q N 2.131 122.110 119.800 0.300 0.000 2.293 322 Q HA 0.098 4.438 4.340 -0.000 0.000 0.251 322 Q C 0.207 176.274 176.000 0.111 0.000 0.930 322 Q CA -0.234 55.722 55.803 0.254 0.000 0.893 322 Q CB 1.058 29.941 28.738 0.242 0.000 1.215 322 Q HN 0.394 nan 8.270 nan 0.000 0.425 323 Q N 2.055 121.898 119.800 0.073 0.000 2.695 323 Q HA 0.423 4.763 4.340 -0.000 0.000 0.246 323 Q C -2.790 173.218 176.000 0.013 0.000 0.961 323 Q CA -1.776 54.044 55.803 0.028 0.000 0.708 323 Q CB 1.243 29.990 28.738 0.014 0.000 1.282 323 Q HN 0.403 nan 8.270 nan 0.000 0.482 324 P HA 0.553 nan 4.420 nan 0.000 0.301 324 P C -0.682 176.628 177.300 0.018 0.000 1.309 324 P CA -0.573 62.533 63.100 0.009 0.000 0.782 324 P CB 0.709 32.407 31.700 -0.004 0.000 1.282 325 A N 1.040 123.869 122.820 0.013 0.000 2.477 325 A HA 0.286 4.606 4.320 -0.000 0.000 0.246 325 A C 0.295 177.859 177.584 -0.034 0.000 1.078 325 A CA -0.059 51.979 52.037 0.002 0.000 0.770 325 A CB -0.701 18.298 19.000 -0.001 0.000 1.011 325 A HN 0.606 nan 8.150 nan 0.000 0.494 326 N N 1.637 120.300 118.700 -0.062 0.000 2.461 326 N HA 0.167 4.907 4.740 -0.000 0.000 0.284 326 N C 0.487 175.903 175.510 -0.156 0.000 1.049 326 N CA -0.534 52.461 53.050 -0.093 0.000 0.889 326 N CB 1.490 39.935 38.487 -0.069 0.000 1.365 326 N HN 0.496 nan 8.380 nan 0.000 0.499 327 C N 3.033 122.203 119.300 -0.216 0.000 2.425 327 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 327 C C 2.274 177.053 174.990 -0.351 0.000 1.280 327 C CA 0.645 59.454 59.018 -0.347 0.000 1.744 327 C CB -0.494 26.847 27.740 -0.666 0.000 1.989 327 C HN 0.717 nan 8.230 nan 0.000 0.491 328 K N 0.727 120.956 120.400 -0.285 0.000 2.057 328 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 328 K C 1.895 178.477 176.600 -0.029 0.000 1.050 328 K CA 0.985 57.201 56.287 -0.117 0.000 0.935 328 K CB -0.421 32.039 32.500 -0.067 0.000 0.715 328 K HN 0.310 nan 8.250 nan 0.000 0.439 329 V N 1.497 121.379 119.914 -0.054 0.000 2.343 329 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 329 V C 1.927 178.034 176.094 0.022 0.000 1.051 329 V CA 1.854 64.150 62.300 -0.007 0.000 1.036 329 V CB -0.353 31.455 31.823 -0.025 0.000 0.654 329 V HN 0.347 nan 8.190 nan 0.000 0.451 330 E N -0.216 119.891 120.200 -0.154 0.000 2.047 330 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 330 E C 2.439 179.114 176.600 0.125 0.000 0.987 330 E CA 1.471 57.647 56.400 -0.374 0.000 0.799 330 E CB -0.229 29.026 29.700 -0.742 0.000 0.752 330 E HN 0.452 nan 8.360 nan 0.000 0.449 331 S N 0.909 116.714 115.700 0.174 0.000 2.382 331 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 331 S C 1.868 176.645 174.600 0.296 0.000 1.027 331 S CA 0.695 59.115 58.200 0.367 0.000 0.991 331 S CB -0.137 63.339 63.200 0.461 0.000 0.823 331 S HN 0.136 nan 8.310 nan 0.000 0.469 332 L N 1.667 123.006 121.223 0.193 0.000 2.109 332 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 332 L C 2.258 179.208 176.870 0.133 0.000 1.086 332 L CA 1.674 56.599 54.840 0.141 0.000 0.760 332 L CB -1.045 41.075 42.059 0.101 0.000 0.910 332 L HN 0.213 nan 8.230 nan 0.000 0.437 333 A N -0.511 122.444 122.820 0.226 0.000 1.877 333 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 333 A C 2.207 179.908 177.584 0.195 0.000 1.186 333 A CA 2.095 54.305 52.037 0.289 0.000 0.620 333 A CB -0.542 18.831 19.000 0.621 0.000 0.822 333 A HN 0.455 nan 8.150 nan 0.000 0.443 334 M N -1.480 118.282 119.600 0.270 0.000 2.106 334 M HA -0.144 4.336 4.480 -0.000 0.000 0.259 334 M C 2.171 178.410 176.300 -0.103 0.000 1.068 334 M CA 1.548 56.953 55.300 0.174 0.000 1.100 334 M CB -1.447 31.364 32.600 0.352 0.000 1.351 334 M HN 0.583 nan 8.290 nan 0.000 0.404 335 F N 1.355 120.966 119.950 -0.565 0.000 2.102 335 F HA -0.176 4.351 4.527 0.000 0.000 0.298 335 F C 2.022 177.487 175.800 -0.557 0.000 1.105 335 F CA 1.519 58.852 58.000 -1.111 0.000 1.239 335 F CB -0.566 37.802 39.000 -1.052 0.000 0.991 335 F HN 0.015 nan 8.300 nan 0.000 0.474 336 L N -0.063 120.825 121.223 -0.559 0.000 2.141 336 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 336 L C 2.810 179.432 176.870 -0.412 0.000 1.094 336 L CA 1.068 55.555 54.840 -0.589 0.000 0.763 336 L CB -1.480 40.352 42.059 -0.378 0.000 0.908 336 L HN 0.345 nan 8.230 nan 0.000 0.437 337 G N -0.309 108.351 108.800 -0.234 0.000 2.421 337 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 337 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 337 G C 1.435 176.255 174.900 -0.133 0.000 1.171 337 G CA 0.489 45.517 45.100 -0.120 0.000 0.775 337 G HN 0.384 nan 8.290 nan 0.000 0.543 338 E N 0.106 120.207 120.200 -0.166 0.000 2.077 338 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 338 E C 2.594 178.999 176.600 -0.326 0.000 0.989 338 E CA 0.447 56.718 56.400 -0.214 0.000 0.800 338 E CB -0.215 29.416 29.700 -0.116 0.000 0.746 338 E HN 0.384 nan 8.360 nan 0.000 0.452 339 L N 1.206 122.144 121.223 -0.476 0.000 2.079 339 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 339 L C 2.721 179.336 176.870 -0.426 0.000 1.081 339 L CA 1.412 55.967 54.840 -0.476 0.000 0.752 339 L CB -0.587 41.113 42.059 -0.599 0.000 0.896 339 L HN 0.209 nan 8.230 nan 0.000 0.433 340 S N -0.199 115.179 115.700 -0.538 0.000 2.447 340 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 340 S C 1.858 176.258 174.600 -0.334 0.000 1.006 340 S CA 0.652 58.386 58.200 -0.777 0.000 0.957 340 S CB -0.567 62.102 63.200 -0.884 0.000 0.773 340 S HN 0.409 nan 8.310 nan 0.000 0.507 341 L N 0.579 121.656 121.223 -0.244 0.000 2.265 341 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 341 L C 2.288 179.115 176.870 -0.070 0.000 1.117 341 L CA 0.667 55.418 54.840 -0.149 0.000 0.782 341 L CB -0.571 41.352 42.059 -0.226 0.000 0.914 341 L HN 0.326 nan 8.230 nan 0.000 0.441 342 I N -0.798 119.721 120.570 -0.084 0.000 2.500 342 I HA -0.077 4.093 4.170 -0.000 0.000 0.252 342 I C 0.298 176.462 176.117 0.077 0.000 1.142 342 I CA 1.064 62.350 61.300 -0.022 0.000 1.451 342 I CB -0.456 37.477 38.000 -0.112 0.000 1.093 342 I HN 0.180 nan 8.210 nan 0.000 0.430 343 D N 1.407 121.888 120.400 0.135 0.000 2.472 343 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 343 D C 1.093 177.521 176.300 0.213 0.000 1.088 343 D CA -0.013 54.116 54.000 0.214 0.000 0.882 343 D CB 1.963 42.950 40.800 0.312 0.000 1.037 343 D HN -0.007 nan 8.370 nan 0.000 0.520 344 A N 2.786 125.670 122.820 0.106 0.000 1.972 344 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 344 A C 1.586 179.163 177.584 -0.013 0.000 1.169 344 A CA 1.513 53.580 52.037 0.050 0.000 0.635 344 A CB -0.275 18.707 19.000 -0.030 0.000 0.810 344 A HN 0.490 nan 8.150 nan 0.000 0.446 345 D N 0.109 120.491 120.400 -0.030 0.000 2.218 345 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 345 D C -0.510 175.710 176.300 -0.133 0.000 0.976 345 D CA 1.252 55.201 54.000 -0.085 0.000 0.853 345 D CB -0.937 39.829 40.800 -0.057 0.000 0.939 345 D HN 0.463 nan 8.370 nan 0.000 0.481 346 P HA 0.018 nan 4.420 nan 0.000 0.218 346 P C 0.870 177.986 177.300 -0.307 0.000 1.140 346 P CA 0.626 63.532 63.100 -0.322 0.000 0.883 346 P CB -0.033 31.365 31.700 -0.504 0.000 0.828 347 Y N -0.354 119.969 120.300 0.038 0.000 2.516 347 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 347 Y C 2.053 177.978 175.900 0.041 0.000 1.131 347 Y CA 0.280 58.452 58.100 0.119 0.000 1.281 347 Y CB -0.996 37.526 38.460 0.104 0.000 1.013 347 Y HN -0.204 nan 8.280 nan 0.000 0.554 348 L N 0.402 121.670 121.223 0.075 0.000 2.353 348 L HA -0.187 4.153 4.340 -0.000 0.000 0.220 348 L C 1.848 178.663 176.870 -0.091 0.000 1.133 348 L CA 1.383 56.233 54.840 0.017 0.000 0.798 348 L CB -0.741 41.314 42.059 -0.006 0.000 0.922 348 L HN 0.149 nan 8.230 nan 0.000 0.445 349 K N -1.532 118.702 120.400 -0.277 0.000 2.365 349 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 349 K C -0.347 175.947 176.600 -0.509 0.000 1.045 349 K CA 0.533 56.529 56.287 -0.484 0.000 0.962 349 K CB 0.026 32.052 32.500 -0.791 0.000 0.759 349 K HN 0.161 nan 8.250 nan 0.000 0.469 350 Y N 0.314 120.606 120.300 -0.014 0.000 2.446 350 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 350 Y C 0.379 176.264 175.900 -0.025 0.000 1.055 350 Y CA -1.208 56.872 58.100 -0.033 0.000 1.101 350 Y CB 0.871 39.319 38.460 -0.019 0.000 1.221 350 Y HN -0.230 nan 8.280 nan 0.000 0.460 351 L N 4.126 125.409 121.223 0.100 0.000 2.464 351 L HA 0.182 4.522 4.340 -0.000 0.000 0.264 351 L C -1.401 175.467 176.870 -0.003 0.000 1.199 351 L CA -1.517 53.341 54.840 0.030 0.000 0.818 351 L CB 0.583 42.636 42.059 -0.010 0.000 1.102 351 L HN 0.471 nan 8.230 nan 0.000 0.473 352 P HA -0.186 nan 4.420 nan 0.000 0.216 352 P C 1.495 178.686 177.300 -0.180 0.000 1.150 352 P CA 1.453 64.549 63.100 -0.006 0.000 0.843 352 P CB 0.090 31.870 31.700 0.134 0.000 0.787 353 S N -1.592 113.779 115.700 -0.548 0.000 2.423 353 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 353 S C 1.918 176.459 174.600 -0.098 0.000 1.014 353 S CA 1.205 58.956 58.200 -0.749 0.000 0.965 353 S CB -1.577 61.005 63.200 -1.030 0.000 0.785 353 S HN -0.017 nan 8.310 nan 0.000 0.495 354 V N 1.864 121.670 119.914 -0.180 0.000 2.446 354 V HA 0.050 4.170 4.120 -0.000 0.000 0.244 354 V C 2.381 178.331 176.094 -0.240 0.000 1.039 354 V CA 1.194 63.297 62.300 -0.328 0.000 1.045 354 V CB -0.633 30.969 31.823 -0.369 0.000 0.681 354 V HN 0.460 nan 8.190 nan 0.000 0.459 355 I N 0.880 121.369 120.570 -0.134 0.000 2.226 355 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 355 I C 2.660 178.752 176.117 -0.040 0.000 1.100 355 I CA 1.537 62.776 61.300 -0.101 0.000 1.374 355 I CB -0.568 37.412 38.000 -0.033 0.000 1.057 355 I HN 0.291 nan 8.210 nan 0.000 0.413 356 A N 0.949 123.786 122.820 0.029 0.000 1.930 356 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 356 A C 2.429 180.234 177.584 0.368 0.000 1.175 356 A CA 1.745 53.873 52.037 0.151 0.000 0.627 356 A CB -1.266 17.761 19.000 0.045 0.000 0.815 356 A HN 0.459 nan 8.150 nan 0.000 0.443 357 G N -0.525 108.416 108.800 0.237 0.000 2.402 357 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 357 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 357 G C 1.720 176.460 174.900 -0.266 0.000 1.162 357 G CA 1.291 46.246 45.100 -0.242 0.000 0.777 357 G HN 0.745 nan 8.290 nan 0.000 0.539 358 A N 1.101 123.797 122.820 -0.207 0.000 1.898 358 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 358 A C 2.785 180.387 177.584 0.031 0.000 1.181 358 A CA 2.122 54.072 52.037 -0.146 0.000 0.620 358 A CB -0.700 18.179 19.000 -0.202 0.000 0.819 358 A HN 0.707 nan 8.150 nan 0.000 0.442 359 A N -1.287 121.579 122.820 0.076 0.000 1.898 359 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 359 A C 2.014 179.766 177.584 0.281 0.000 1.181 359 A CA 1.541 53.648 52.037 0.117 0.000 0.620 359 A CB -0.665 18.384 19.000 0.081 0.000 0.819 359 A HN 0.553 nan 8.150 nan 0.000 0.442 360 F N 0.357 120.458 119.950 0.251 0.000 2.102 360 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 360 F C 2.220 178.226 175.800 0.344 0.000 1.105 360 F CA 1.983 60.215 58.000 0.386 0.000 1.239 360 F CB -0.923 38.433 39.000 0.593 0.000 0.991 360 F HN 0.535 nan 8.300 nan 0.000 0.474 361 H N -0.588 118.609 119.070 0.211 0.000 2.353 361 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 361 H C 2.102 177.460 175.328 0.049 0.000 1.090 361 H CA 2.132 58.231 56.048 0.084 0.000 1.327 361 H CB -0.507 29.296 29.762 0.068 0.000 1.383 361 H HN 0.251 nan 8.280 nan 0.000 0.508 362 L N 0.421 121.692 121.223 0.080 0.000 2.131 362 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 362 L C 2.365 179.269 176.870 0.057 0.000 1.092 362 L CA 1.870 56.746 54.840 0.060 0.000 0.759 362 L CB -1.273 40.853 42.059 0.113 0.000 0.903 362 L HN 0.475 nan 8.230 nan 0.000 0.435 363 A N -1.458 121.386 122.820 0.040 0.000 1.930 363 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 363 A C 2.075 179.639 177.584 -0.033 0.000 1.176 363 A CA 1.127 53.190 52.037 0.043 0.000 0.632 363 A CB -0.606 18.464 19.000 0.116 0.000 0.819 363 A HN 0.345 nan 8.150 nan 0.000 0.445 364 L N -1.548 119.582 121.223 -0.154 0.000 1.989 364 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 364 L C 2.352 179.145 176.870 -0.128 0.000 1.071 364 L CA 2.018 56.732 54.840 -0.210 0.000 0.749 364 L CB -1.511 40.344 42.059 -0.341 0.000 0.890 364 L HN 0.592 nan 8.230 nan 0.000 0.431 365 Y N 0.174 120.295 120.300 -0.298 0.000 2.145 365 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 365 Y C 2.582 178.418 175.900 -0.106 0.000 1.145 365 Y CA 2.237 60.194 58.100 -0.239 0.000 1.148 365 Y CB -0.453 37.793 38.460 -0.356 0.000 0.981 365 Y HN 0.182 nan 8.280 nan 0.000 0.507 366 T N -0.731 113.826 114.554 0.005 0.000 2.708 366 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 366 T C 1.983 176.648 174.700 -0.058 0.000 1.037 366 T CA 1.797 63.901 62.100 0.006 0.000 1.146 366 T CB -0.645 68.335 68.868 0.188 0.000 0.865 366 T HN 0.179 nan 8.240 nan 0.000 0.435 367 V N 1.492 121.378 119.914 -0.047 0.000 2.374 367 V HA -0.033 4.087 4.120 -0.000 0.000 0.241 367 V C 2.750 178.796 176.094 -0.081 0.000 1.034 367 V CA 1.910 64.183 62.300 -0.045 0.000 1.037 367 V CB -0.552 31.255 31.823 -0.027 0.000 0.682 367 V HN 0.684 nan 8.190 nan 0.000 0.463 368 T N -3.792 110.701 114.554 -0.101 0.000 2.985 368 T HA 0.372 4.722 4.350 -0.000 0.000 0.254 368 T C 1.530 176.153 174.700 -0.128 0.000 1.021 368 T CA 0.975 63.017 62.100 -0.098 0.000 0.957 368 T CB 0.993 69.815 68.868 -0.076 0.000 1.047 368 T HN 0.914 nan 8.240 nan 0.000 0.511 369 G N 1.294 109.973 108.800 -0.201 0.000 2.176 369 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 369 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 369 G C 0.034 174.881 174.900 -0.089 0.000 0.979 369 G CA 0.256 45.198 45.100 -0.264 0.000 0.641 369 G HN 0.681 nan 8.290 nan 0.000 0.530 370 Q N 0.009 119.774 119.800 -0.057 0.000 2.526 370 Q HA 0.680 5.020 4.340 -0.000 0.000 0.207 370 Q C 0.239 176.257 176.000 0.030 0.000 1.078 370 Q CA 0.415 56.216 55.803 -0.004 0.000 1.041 370 Q CB 0.754 29.470 28.738 -0.038 0.000 1.228 370 Q HN 0.267 nan 8.270 nan 0.000 0.603 371 S N -1.131 114.614 115.700 0.075 0.000 2.661 371 S HA 0.247 4.717 4.470 -0.000 0.000 0.285 371 S C -1.618 173.164 174.600 0.302 0.000 1.138 371 S CA -0.805 57.529 58.200 0.224 0.000 0.855 371 S CB 0.815 64.215 63.200 0.333 0.000 1.136 371 S HN 0.614 nan 8.310 nan 0.000 0.484 372 W N 4.451 125.973 121.300 0.370 0.000 2.603 372 W HA 0.029 4.689 4.660 -0.000 0.000 0.349 372 W C -2.722 173.860 176.519 0.106 0.000 1.291 372 W CA -0.535 56.919 57.345 0.182 0.000 1.277 372 W CB -0.068 29.447 29.460 0.092 0.000 1.292 372 W HN 0.322 nan 8.180 nan 0.000 0.578 373 P HA -0.029 nan 4.420 nan 0.000 0.271 373 P C 0.538 177.645 177.300 -0.322 0.000 1.218 373 P CA 0.290 63.256 63.100 -0.223 0.000 0.780 373 P CB 0.718 32.337 31.700 -0.135 0.000 0.901 374 E N 1.288 121.402 120.200 -0.142 0.000 2.153 374 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 374 E C 1.545 178.073 176.600 -0.121 0.000 0.988 374 E CA 1.471 57.809 56.400 -0.103 0.000 0.811 374 E CB -0.063 29.615 29.700 -0.037 0.000 0.746 374 E HN 0.516 nan 8.360 nan 0.000 0.466 375 S N -0.035 115.605 115.700 -0.100 0.000 2.423 375 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 375 S C 1.915 176.440 174.600 -0.125 0.000 1.014 375 S CA 0.646 58.828 58.200 -0.030 0.000 0.965 375 S CB -0.209 63.049 63.200 0.097 0.000 0.785 375 S HN 0.276 nan 8.310 nan 0.000 0.495 376 L N 0.229 121.215 121.223 -0.395 0.000 2.249 376 L HA 0.248 4.588 4.340 -0.000 0.000 0.207 376 L C 2.370 178.987 176.870 -0.422 0.000 1.090 376 L CA 0.424 54.856 54.840 -0.680 0.000 0.802 376 L CB -0.376 40.862 42.059 -1.368 0.000 0.947 376 L HN 0.270 nan 8.230 nan 0.000 0.453 377 I N -0.098 120.272 120.570 -0.334 0.000 2.194 377 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 377 I C 2.650 178.769 176.117 0.004 0.000 1.093 377 I CA 1.483 62.797 61.300 0.023 0.000 1.355 377 I CB -0.204 37.829 38.000 0.055 0.000 1.046 377 I HN 0.188 nan 8.210 nan 0.000 0.413 378 R N 0.520 120.991 120.500 -0.049 0.000 2.062 378 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 378 R C 2.322 178.595 176.300 -0.045 0.000 1.128 378 R CA 1.120 57.203 56.100 -0.028 0.000 0.960 378 R CB -0.295 29.992 30.300 -0.022 0.000 0.855 378 R HN 0.209 nan 8.270 nan 0.000 0.432 379 K N 0.040 120.384 120.400 -0.093 0.000 2.009 379 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 379 K C 1.811 178.333 176.600 -0.130 0.000 1.049 379 K CA 2.148 58.353 56.287 -0.137 0.000 0.929 379 K CB -0.098 32.250 32.500 -0.254 0.000 0.714 379 K HN 0.366 nan 8.250 nan 0.000 0.440 380 T N -3.839 110.634 114.554 -0.135 0.000 3.035 380 T HA 0.154 4.504 4.350 -0.000 0.000 0.259 380 T C 1.385 175.911 174.700 -0.290 0.000 1.078 380 T CA 0.738 62.748 62.100 -0.149 0.000 1.132 380 T CB 0.134 68.925 68.868 -0.128 0.000 0.900 380 T HN 0.440 nan 8.240 nan 0.000 0.480 381 G N 0.846 109.578 108.800 -0.113 0.000 2.143 381 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 381 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 381 G C -0.345 174.597 174.900 0.070 0.000 0.991 381 G CA 0.170 45.248 45.100 -0.037 0.000 0.689 381 G HN 0.605 nan 8.290 nan 0.000 0.522 382 Y N 1.994 122.393 120.300 0.164 0.000 2.385 382 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 382 Y C 1.354 177.372 175.900 0.196 0.000 0.965 382 Y CA -1.035 57.135 58.100 0.117 0.000 1.180 382 Y CB 0.471 38.946 38.460 0.026 0.000 1.139 382 Y HN 0.312 nan 8.280 nan 0.000 0.502 383 T N -0.263 114.436 114.554 0.242 0.000 2.856 383 T HA 0.072 4.422 4.350 -0.000 0.000 0.306 383 T C 1.280 176.014 174.700 0.057 0.000 1.062 383 T CA -0.706 61.496 62.100 0.170 0.000 1.083 383 T CB 0.875 69.795 68.868 0.087 0.000 0.984 383 T HN 0.555 nan 8.240 nan 0.000 0.542 384 L N 0.773 122.037 121.223 0.067 0.000 2.081 384 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 384 L C 2.530 179.290 176.870 -0.183 0.000 1.080 384 L CA 2.087 56.848 54.840 -0.131 0.000 0.754 384 L CB -1.375 40.638 42.059 -0.075 0.000 0.893 384 L HN 0.959 nan 8.230 nan 0.000 0.433 385 E N -0.501 119.644 120.200 -0.091 0.000 2.110 385 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 385 E C 2.301 178.837 176.600 -0.106 0.000 0.988 385 E CA 1.410 57.757 56.400 -0.089 0.000 0.804 385 E CB -0.292 29.384 29.700 -0.041 0.000 0.745 385 E HN 0.716 nan 8.360 nan 0.000 0.458 386 S N -0.261 115.382 115.700 -0.094 0.000 2.419 386 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 386 S C 1.860 176.321 174.600 -0.231 0.000 1.016 386 S CA 1.032 59.161 58.200 -0.118 0.000 0.974 386 S CB -0.410 62.757 63.200 -0.054 0.000 0.786 386 S HN 0.341 nan 8.310 nan 0.000 0.492 387 L N 0.669 121.704 121.223 -0.312 0.000 2.554 387 L HA 0.221 4.561 4.340 -0.000 0.000 0.226 387 L C 2.577 179.253 176.870 -0.324 0.000 1.137 387 L CA 0.415 55.008 54.840 -0.411 0.000 0.863 387 L CB -0.307 41.408 42.059 -0.573 0.000 0.985 387 L HN 0.315 nan 8.230 nan 0.000 0.451 388 K N 1.100 121.357 120.400 -0.238 0.000 2.026 388 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 388 K C -0.504 176.011 176.600 -0.142 0.000 1.048 388 K CA 1.405 57.583 56.287 -0.181 0.000 0.929 388 K CB -0.647 31.774 32.500 -0.131 0.000 0.713 388 K HN 0.132 nan 8.250 nan 0.000 0.439 389 P HA -0.190 nan 4.420 nan 0.000 0.215 389 P C 1.526 178.748 177.300 -0.130 0.000 1.157 389 P CA 1.139 64.210 63.100 -0.048 0.000 0.874 389 P CB -0.114 31.612 31.700 0.042 0.000 0.790 390 C N -1.347 117.718 119.300 -0.393 0.000 2.425 390 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 390 C C 2.489 177.278 174.990 -0.334 0.000 1.280 390 C CA 0.487 59.036 59.018 -0.782 0.000 1.744 390 C CB -2.014 25.107 27.740 -1.032 0.000 1.989 390 C HN 0.082 nan 8.230 nan 0.000 0.491 391 L N 0.629 121.708 121.223 -0.240 0.000 2.093 391 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 391 L C 2.401 179.262 176.870 -0.014 0.000 1.085 391 L CA 1.904 56.669 54.840 -0.124 0.000 0.755 391 L CB -0.754 41.203 42.059 -0.170 0.000 0.904 391 L HN 0.278 nan 8.230 nan 0.000 0.435 392 M N -1.174 118.412 119.600 -0.024 0.000 2.099 392 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 392 M C 1.872 178.213 176.300 0.068 0.000 1.067 392 M CA 1.397 56.722 55.300 0.042 0.000 1.124 392 M CB -1.164 31.442 32.600 0.011 0.000 1.353 392 M HN 0.218 nan 8.290 nan 0.000 0.410 393 D N 0.474 120.892 120.400 0.029 0.000 2.097 393 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 393 D C 2.066 178.465 176.300 0.166 0.000 0.989 393 D CA 0.993 55.015 54.000 0.036 0.000 0.827 393 D CB -0.314 40.442 40.800 -0.074 0.000 0.966 393 D HN 0.166 nan 8.370 nan 0.000 0.456 394 L N 0.718 122.071 121.223 0.216 0.000 2.083 394 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 394 L C 2.207 179.224 176.870 0.245 0.000 1.083 394 L CA 1.704 56.691 54.840 0.245 0.000 0.752 394 L CB -0.692 41.436 42.059 0.116 0.000 0.899 394 L HN 0.210 nan 8.230 nan 0.000 0.433 395 H N -1.759 117.388 119.070 0.129 0.000 2.326 395 H HA -0.175 4.381 4.556 -0.000 0.000 0.301 395 H C 2.069 177.488 175.328 0.150 0.000 1.081 395 H CA 1.334 57.480 56.048 0.164 0.000 1.334 395 H CB 0.453 30.277 29.762 0.104 0.000 1.385 395 H HN 0.294 nan 8.280 nan 0.000 0.504 396 Q N 0.190 119.999 119.800 0.015 0.000 2.045 396 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 396 Q C 2.426 178.451 176.000 0.042 0.000 0.991 396 Q CA 2.340 58.118 55.803 -0.043 0.000 0.851 396 Q CB -0.849 27.892 28.738 0.006 0.000 0.911 396 Q HN 0.460 nan 8.270 nan 0.000 0.418 397 T N 0.002 114.637 114.554 0.135 0.000 2.746 397 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 397 T C 1.386 176.194 174.700 0.180 0.000 1.039 397 T CA 1.389 63.590 62.100 0.168 0.000 1.142 397 T CB -0.465 68.533 68.868 0.217 0.000 0.866 397 T HN 0.284 nan 8.240 nan 0.000 0.444 398 Y N 1.859 122.178 120.300 0.031 0.000 2.145 398 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 398 Y C 2.065 178.000 175.900 0.059 0.000 1.145 398 Y CA 0.548 58.681 58.100 0.054 0.000 1.148 398 Y CB -0.988 37.545 38.460 0.121 0.000 0.981 398 Y HN 0.144 nan 8.280 nan 0.000 0.507 399 L N 0.006 121.223 121.223 -0.011 0.000 2.043 399 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 399 L C 2.187 179.046 176.870 -0.017 0.000 1.075 399 L CA 2.097 56.866 54.840 -0.118 0.000 0.752 399 L CB -0.437 41.494 42.059 -0.213 0.000 0.891 399 L HN 0.113 nan 8.230 nan 0.000 0.432 400 K N -0.731 119.693 120.400 0.040 0.000 2.404 400 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 400 K C 2.027 178.705 176.600 0.130 0.000 1.023 400 K CA 0.474 56.803 56.287 0.070 0.000 1.094 400 K CB 0.112 32.653 32.500 0.068 0.000 0.841 400 K HN 0.218 nan 8.250 nan 0.000 0.523 401 A N 2.557 125.472 122.820 0.158 0.000 1.917 401 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 401 A C -0.595 177.097 177.584 0.179 0.000 1.182 401 A CA 1.352 53.499 52.037 0.183 0.000 0.633 401 A CB -1.292 17.848 19.000 0.232 0.000 0.819 401 A HN 0.153 nan 8.150 nan 0.000 0.448 402 P HA -0.053 nan 4.420 nan 0.000 0.226 402 P C 0.790 178.155 177.300 0.108 0.000 1.153 402 P CA 1.092 64.265 63.100 0.122 0.000 0.777 402 P CB 0.088 31.842 31.700 0.089 0.000 0.794 403 Q N -3.069 116.797 119.800 0.109 0.000 2.247 403 Q HA 0.098 4.438 4.340 -0.000 0.000 0.211 403 Q C 0.279 176.341 176.000 0.104 0.000 0.861 403 Q CA -0.094 55.760 55.803 0.086 0.000 0.949 403 Q CB -0.536 28.232 28.738 0.050 0.000 1.115 403 Q HN 0.380 nan 8.270 nan 0.000 0.507 404 H N -0.640 118.461 119.070 0.052 0.000 2.871 404 H HA 0.154 4.710 4.556 -0.000 0.000 0.355 404 H C 1.167 176.525 175.328 0.050 0.000 1.092 404 H CA 0.469 56.546 56.048 0.050 0.000 1.420 404 H CB 1.078 30.874 29.762 0.057 0.000 1.400 404 H HN 0.237 nan 8.280 nan 0.000 0.604 405 A N 3.457 126.321 122.820 0.072 0.000 1.972 405 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 405 A C 0.760 178.485 177.584 0.235 0.000 1.169 405 A CA 1.135 53.246 52.037 0.124 0.000 0.635 405 A CB -0.075 18.942 19.000 0.028 0.000 0.810 405 A HN 0.726 nan 8.150 nan 0.000 0.446 406 Q N -0.668 119.402 119.800 0.451 0.000 2.271 406 Q HA 0.506 4.846 4.340 -0.000 0.000 0.258 406 Q C 0.111 176.186 176.000 0.126 0.000 0.936 406 Q CA -0.069 55.871 55.803 0.229 0.000 0.909 406 Q CB 1.538 30.371 28.738 0.158 0.000 1.253 406 Q HN 0.325 nan 8.270 nan 0.000 0.440 407 Q N 0.375 120.240 119.800 0.108 0.000 2.113 407 Q HA 0.205 4.545 4.340 -0.000 0.000 0.225 407 Q C 0.629 176.695 176.000 0.110 0.000 0.786 407 Q CA 0.092 55.960 55.803 0.108 0.000 0.989 407 Q CB 0.974 29.780 28.738 0.113 0.000 1.174 407 Q HN 0.562 nan 8.270 nan 0.000 0.470 408 S N 1.002 116.761 115.700 0.098 0.000 2.382 408 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 408 S C 1.927 176.607 174.600 0.133 0.000 1.027 408 S CA 0.934 59.196 58.200 0.103 0.000 0.991 408 S CB -0.009 63.245 63.200 0.089 0.000 0.823 408 S HN 0.325 nan 8.310 nan 0.000 0.469 409 I N 1.043 121.699 120.570 0.143 0.000 2.202 409 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 409 I C 2.686 179.050 176.117 0.411 0.000 1.091 409 I CA 1.094 62.543 61.300 0.249 0.000 1.368 409 I CB -0.287 37.781 38.000 0.114 0.000 1.058 409 I HN 0.162 nan 8.210 nan 0.000 0.410 410 R N 0.579 121.293 120.500 0.356 0.000 2.091 410 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 410 R C 2.224 178.637 176.300 0.188 0.000 1.136 410 R CA 1.225 57.523 56.100 0.330 0.000 0.959 410 R CB -0.265 30.191 30.300 0.260 0.000 0.856 410 R HN 0.377 nan 8.270 nan 0.000 0.437 411 E N 0.734 121.028 120.200 0.158 0.000 2.077 411 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 411 E C 1.829 178.491 176.600 0.102 0.000 0.989 411 E CA 1.022 57.488 56.400 0.110 0.000 0.800 411 E CB -0.115 29.640 29.700 0.093 0.000 0.746 411 E HN 0.310 nan 8.360 nan 0.000 0.452 412 K N 0.074 120.549 120.400 0.125 0.000 2.097 412 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 412 K C 1.214 177.804 176.600 -0.018 0.000 1.049 412 K CA 1.034 57.356 56.287 0.058 0.000 0.933 412 K CB -0.076 32.445 32.500 0.036 0.000 0.717 412 K HN 0.087 nan 8.250 nan 0.000 0.442 413 Y N 0.760 121.050 120.300 -0.016 0.000 2.495 413 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 413 Y C 1.284 177.135 175.900 -0.081 0.000 1.186 413 Y CA 0.135 58.171 58.100 -0.106 0.000 1.266 413 Y CB 0.521 38.760 38.460 -0.368 0.000 1.101 413 Y HN -0.005 nan 8.280 nan 0.000 0.517 414 K N -0.166 120.274 120.400 0.067 0.000 2.305 414 K HA -0.056 4.263 4.320 -0.000 0.000 0.199 414 K C 0.857 177.485 176.600 0.046 0.000 1.047 414 K CA 0.052 56.365 56.287 0.043 0.000 0.976 414 K CB 0.080 32.602 32.500 0.038 0.000 0.765 414 K HN 0.155 nan 8.250 nan 0.000 0.474 415 N N 0.862 119.597 118.700 0.059 0.000 2.374 415 N HA -0.073 4.667 4.740 -0.000 0.000 0.241 415 N C 0.798 176.286 175.510 -0.036 0.000 1.262 415 N CA 0.382 53.436 53.050 0.007 0.000 0.880 415 N CB 1.119 39.602 38.487 -0.006 0.000 1.105 415 N HN 0.057 nan 8.380 nan 0.000 0.438 416 S N 2.328 117.971 115.700 -0.094 0.000 2.453 416 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 416 S C 1.690 176.103 174.600 -0.312 0.000 1.005 416 S CA 0.752 58.863 58.200 -0.149 0.000 0.949 416 S CB -0.057 63.073 63.200 -0.116 0.000 0.774 416 S HN 0.723 nan 8.310 nan 0.000 0.510 417 K N 0.596 120.788 120.400 -0.347 0.000 2.113 417 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 417 K C 0.415 176.629 176.600 -0.643 0.000 1.047 417 K CA 1.470 57.431 56.287 -0.544 0.000 0.928 417 K CB -0.223 31.869 32.500 -0.681 0.000 0.716 417 K HN 0.542 nan 8.250 nan 0.000 0.446 418 Y N -0.142 120.030 120.300 -0.213 0.000 2.681 418 Y HA 0.206 4.756 4.550 -0.000 0.000 0.267 418 Y C -0.408 175.541 175.900 0.083 0.000 1.166 418 Y CA -0.438 57.639 58.100 -0.038 0.000 1.209 418 Y CB 0.002 38.410 38.460 -0.087 0.000 1.161 418 Y HN 0.146 nan 8.280 nan 0.000 0.534 419 H N -1.264 117.861 119.070 0.092 0.000 2.861 419 H HA -0.196 4.360 4.556 -0.000 0.000 0.289 419 H C 1.669 177.036 175.328 0.065 0.000 1.176 419 H CA 0.773 56.859 56.048 0.064 0.000 1.146 419 H CB -1.526 28.275 29.762 0.066 0.000 1.330 419 H HN 0.643 nan 8.280 nan 0.000 0.379 420 G N 0.005 108.881 108.800 0.128 0.000 2.296 420 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.282 420 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.282 420 G C 1.256 176.190 174.900 0.057 0.000 1.014 420 G CA 1.528 46.676 45.100 0.079 0.000 0.812 420 G HN 0.946 nan 8.290 nan 0.000 0.508 421 V N -1.671 118.290 119.914 0.079 0.000 2.759 421 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 421 V C 2.654 178.641 176.094 -0.178 0.000 1.080 421 V CA 2.443 64.749 62.300 0.010 0.000 1.101 421 V CB -0.485 31.382 31.823 0.073 0.000 0.698 421 V HN 1.146 nan 8.190 nan 0.000 0.477 422 S N 0.379 115.846 115.700 -0.389 0.000 2.481 422 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 422 S C 1.766 176.299 174.600 -0.111 0.000 0.996 422 S CA 1.353 59.217 58.200 -0.559 0.000 0.942 422 S CB -0.669 62.148 63.200 -0.637 0.000 0.768 422 S HN 0.618 nan 8.310 nan 0.000 0.520 423 L N 0.255 121.455 121.223 -0.039 0.000 2.240 423 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 423 L C 0.336 177.232 176.870 0.044 0.000 1.106 423 L CA -0.133 54.718 54.840 0.018 0.000 0.793 423 L CB -0.512 41.559 42.059 0.020 0.000 0.927 423 L HN 0.253 nan 8.230 nan 0.000 0.446 424 L N 0.613 121.873 121.223 0.061 0.000 2.529 424 L HA -0.111 4.229 4.340 -0.000 0.000 0.287 424 L C 0.312 177.235 176.870 0.088 0.000 1.241 424 L CA 0.738 55.632 54.840 0.089 0.000 0.857 424 L CB -0.553 41.586 42.059 0.132 0.000 1.113 424 L HN 0.113 nan 8.230 nan 0.000 0.504 425 N N 3.803 122.528 118.700 0.040 0.000 2.444 425 N HA 0.313 5.053 4.740 -0.000 0.000 0.271 425 N C -2.236 173.232 175.510 -0.070 0.000 1.069 425 N CA -0.978 52.059 53.050 -0.023 0.000 0.965 425 N CB 0.689 39.167 38.487 -0.014 0.000 1.092 425 N HN 0.462 nan 8.380 nan 0.000 0.476 426 P HA 0.233 nan 4.420 nan 0.000 0.274 426 P C -2.664 174.608 177.300 -0.046 0.000 1.246 426 P CA -1.101 61.770 63.100 -0.382 0.000 0.795 426 P CB -0.067 31.063 31.700 -0.950 0.000 1.006 427 P HA 0.160 nan 4.420 nan 0.000 0.272 427 P C 0.656 178.121 177.300 0.276 0.000 1.223 427 P CA 0.065 63.268 63.100 0.170 0.000 0.784 427 P CB 0.571 32.412 31.700 0.236 0.000 0.923 428 E N -0.230 120.083 120.200 0.188 0.000 2.112 428 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 428 E C 0.601 177.376 176.600 0.292 0.000 0.979 428 E CA 1.048 57.556 56.400 0.180 0.000 0.814 428 E CB 0.035 29.790 29.700 0.093 0.000 0.762 428 E HN 0.643 nan 8.360 nan 0.000 0.460 429 T N -3.363 111.329 114.554 0.230 0.000 2.838 429 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 429 T C 0.389 175.094 174.700 0.008 0.000 1.113 429 T CA -0.840 61.364 62.100 0.173 0.000 1.008 429 T CB 1.254 70.190 68.868 0.113 0.000 1.259 429 T HN -0.047 nan 8.240 nan 0.000 0.520 430 L N 0.001 121.155 121.223 -0.116 0.000 2.672 430 L HA 0.396 4.736 4.340 -0.000 0.000 0.236 430 L C 0.779 177.469 176.870 -0.300 0.000 1.092 430 L CA -0.101 54.537 54.840 -0.337 0.000 0.887 430 L CB -0.007 41.840 42.059 -0.353 0.000 1.168 430 L HN 0.827 nan 8.230 nan 0.000 0.502 431 N N 1.284 119.921 118.700 -0.105 0.000 2.783 431 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 431 N C -0.522 174.942 175.510 -0.076 0.000 1.089 431 N CA 0.675 53.692 53.050 -0.054 0.000 0.690 431 N CB -1.041 37.447 38.487 0.002 0.000 0.991 431 N HN 0.231 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.172 121.223 -0.085 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 432 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502