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 1qmz_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 0.000 175.899 176.094 -0.325 0.000 1.182 175 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 175 V CB 0.000 31.840 31.823 0.029 0.000 1.184 176 P HA 0.066 nan 4.420 nan 0.000 0.245 176 P C 0.909 177.927 177.300 -0.471 0.000 1.212 176 P CA 0.442 63.026 63.100 -0.861 0.000 0.774 176 P CB 0.528 31.968 31.700 -0.432 0.000 0.999 177 D N 0.016 120.229 120.400 -0.312 0.000 2.170 177 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 177 D C 1.180 177.159 176.300 -0.535 0.000 1.004 177 D CA 1.567 55.336 54.000 -0.386 0.000 0.860 177 D CB -0.614 39.939 40.800 -0.413 0.000 0.931 177 D HN 0.339 nan 8.370 nan 0.000 0.448 178 Y N -0.999 119.327 120.300 0.043 0.000 2.449 178 Y HA 0.093 4.643 4.550 -0.000 0.000 0.254 178 Y C 1.873 177.901 175.900 0.214 0.000 1.140 178 Y CA -0.120 58.048 58.100 0.113 0.000 1.272 178 Y CB -0.031 38.495 38.460 0.110 0.000 1.114 178 Y HN 0.021 nan 8.280 nan 0.000 0.525 179 H N 0.722 119.872 119.070 0.134 0.000 2.289 179 H HA -0.180 4.376 4.556 -0.000 0.000 0.294 179 H C 1.865 177.279 175.328 0.143 0.000 1.095 179 H CA 2.003 58.124 56.048 0.123 0.000 1.256 179 H CB -0.132 29.680 29.762 0.083 0.000 1.359 179 H HN 0.269 nan 8.280 nan 0.000 0.487 180 E N 0.343 120.690 120.200 0.244 0.000 2.106 180 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 180 E C 1.856 178.586 176.600 0.217 0.000 0.984 180 E CA 0.898 57.420 56.400 0.203 0.000 0.806 180 E CB -0.163 29.611 29.700 0.124 0.000 0.750 180 E HN 0.536 nan 8.360 nan 0.000 0.458 181 D N 0.862 121.379 120.400 0.195 0.000 2.123 181 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 181 D C 2.139 178.569 176.300 0.217 0.000 0.992 181 D CA 0.721 54.837 54.000 0.192 0.000 0.833 181 D CB -0.245 40.681 40.800 0.210 0.000 0.954 181 D HN 0.203 nan 8.370 nan 0.000 0.455 182 I N 0.079 120.784 120.570 0.226 0.000 2.202 182 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 182 I C 2.399 178.610 176.117 0.157 0.000 1.091 182 I CA 1.038 62.450 61.300 0.187 0.000 1.368 182 I CB -0.230 37.847 38.000 0.128 0.000 1.058 182 I HN 0.054 nan 8.210 nan 0.000 0.410 183 H N 0.797 119.928 119.070 0.103 0.000 2.290 183 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 183 H C 2.256 177.690 175.328 0.176 0.000 1.087 183 H CA 2.558 58.679 56.048 0.121 0.000 1.291 183 H CB -0.250 29.597 29.762 0.141 0.000 1.369 183 H HN 0.135 nan 8.280 nan 0.000 0.492 184 T N -0.214 114.451 114.554 0.185 0.000 2.684 184 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 184 T C 1.649 176.424 174.700 0.126 0.000 1.036 184 T CA 1.651 63.832 62.100 0.134 0.000 1.148 184 T CB -0.779 68.194 68.868 0.175 0.000 0.863 184 T HN 0.436 nan 8.240 nan 0.000 0.436 185 Y N 1.865 122.183 120.300 0.031 0.000 2.224 185 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 185 Y C 1.980 177.885 175.900 0.007 0.000 1.146 185 Y CA 0.887 59.001 58.100 0.022 0.000 1.182 185 Y CB -0.608 37.867 38.460 0.026 0.000 0.983 185 Y HN 0.145 nan 8.280 nan 0.000 0.524 186 L N -0.347 120.813 121.223 -0.104 0.000 2.131 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 186 L C 2.557 179.449 176.870 0.037 0.000 1.092 186 L CA 1.105 55.837 54.840 -0.179 0.000 0.759 186 L CB -0.560 41.272 42.059 -0.379 0.000 0.903 186 L HN 0.092 nan 8.230 nan 0.000 0.435 187 R N 0.199 120.725 120.500 0.045 0.000 2.115 187 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 187 R C 2.047 178.352 176.300 0.007 0.000 1.111 187 R CA 1.247 57.373 56.100 0.043 0.000 0.976 187 R CB -0.289 29.979 30.300 -0.054 0.000 0.870 187 R HN 0.552 nan 8.270 nan 0.000 0.445 188 E N -0.066 120.112 120.200 -0.037 0.000 2.122 188 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 188 E C 1.604 178.137 176.600 -0.111 0.000 0.977 188 E CA 0.485 56.857 56.400 -0.047 0.000 0.820 188 E CB 0.203 29.902 29.700 -0.003 0.000 0.770 188 E HN 0.008 nan 8.360 nan 0.000 0.462 189 M N 1.487 120.934 119.600 -0.255 0.000 2.254 189 M HA -0.095 4.384 4.480 -0.000 0.000 0.265 189 M C 2.107 178.357 176.300 -0.084 0.000 1.066 189 M CA 1.444 56.606 55.300 -0.230 0.000 1.123 189 M CB -0.972 31.363 32.600 -0.442 0.000 1.388 189 M HN 0.278 nan 8.290 nan 0.000 0.425 190 E N 0.037 120.230 120.200 -0.013 0.000 2.160 190 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 190 E C 1.775 178.391 176.600 0.026 0.000 0.991 190 E CA 1.481 57.911 56.400 0.050 0.000 0.810 190 E CB -0.539 29.244 29.700 0.138 0.000 0.742 190 E HN 0.270 nan 8.360 nan 0.000 0.466 191 V N 1.285 121.206 119.914 0.012 0.000 2.548 191 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 191 V C 2.189 178.286 176.094 0.006 0.000 1.055 191 V CA 1.874 64.181 62.300 0.012 0.000 1.065 191 V CB -0.330 31.501 31.823 0.013 0.000 0.681 191 V HN 0.260 nan 8.190 nan 0.000 0.462 192 K N -1.115 119.281 120.400 -0.006 0.000 2.243 192 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 192 K C 1.704 178.302 176.600 -0.002 0.000 1.051 192 K CA 1.029 57.313 56.287 -0.005 0.000 0.970 192 K CB -0.116 32.376 32.500 -0.012 0.000 0.755 192 K HN 0.389 nan 8.250 nan 0.000 0.465 193 C N 1.635 120.935 119.300 -0.000 0.000 2.673 193 C HA 0.159 4.619 4.460 -0.000 0.000 0.274 193 C C 0.796 175.802 174.990 0.027 0.000 1.276 193 C CA -0.631 58.394 59.018 0.011 0.000 1.701 193 C CB -1.113 26.633 27.740 0.010 0.000 1.836 193 C HN 0.214 nan 8.230 nan 0.000 0.596 194 K N 2.204 122.619 120.400 0.025 0.000 2.298 194 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 194 K C -2.501 174.121 176.600 0.037 0.000 1.032 194 K CA -1.079 55.230 56.287 0.036 0.000 0.958 194 K CB 0.240 32.758 32.500 0.031 0.000 0.978 194 K HN 0.018 nan 8.250 nan 0.000 0.472 195 P HA 0.036 nan 4.420 nan 0.000 0.270 195 P C -1.464 175.887 177.300 0.085 0.000 1.223 195 P CA -0.280 62.863 63.100 0.072 0.000 0.785 195 P CB 0.323 32.106 31.700 0.139 0.000 0.923 196 K N 1.222 121.680 120.400 0.096 0.000 2.349 196 K HA 0.143 4.462 4.320 -0.000 0.000 0.288 196 K C 0.586 177.270 176.600 0.140 0.000 1.058 196 K CA -0.465 55.878 56.287 0.094 0.000 0.953 196 K CB 0.213 32.756 32.500 0.072 0.000 0.997 196 K HN 0.013 nan 8.250 nan 0.000 0.477 197 V N 3.682 123.627 119.914 0.051 0.000 2.278 197 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 197 V C 1.848 177.909 176.094 -0.053 0.000 1.062 197 V CA 2.350 64.644 62.300 -0.009 0.000 1.038 197 V CB -0.587 31.197 31.823 -0.065 0.000 0.646 197 V HN 1.097 nan 8.190 nan 0.000 0.447 198 G N -1.569 107.211 108.800 -0.033 0.000 3.518 198 G HA2 0.019 3.979 3.960 -0.000 0.000 0.273 198 G HA3 0.019 3.979 3.960 -0.000 0.000 0.273 198 G C 0.898 175.772 174.900 -0.043 0.000 1.199 198 G CA 0.290 45.348 45.100 -0.069 0.000 0.899 198 G HN 0.696 nan 8.290 nan 0.000 0.533 199 Y N -0.827 119.459 120.300 -0.023 0.000 2.274 199 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 199 Y C 2.249 178.141 175.900 -0.013 0.000 1.145 199 Y CA 1.306 59.395 58.100 -0.019 0.000 1.203 199 Y CB -0.350 38.102 38.460 -0.014 0.000 0.984 199 Y HN 0.201 nan 8.280 nan 0.000 0.533 200 M N 1.344 120.702 119.600 -0.404 0.000 2.213 200 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 200 M C 2.191 178.451 176.300 -0.066 0.000 1.062 200 M CA 1.556 56.718 55.300 -0.231 0.000 1.105 200 M CB -0.575 31.798 32.600 -0.379 0.000 1.385 200 M HN 0.248 nan 8.290 nan 0.000 0.417 201 K N 0.199 120.553 120.400 -0.078 0.000 2.152 201 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 201 K C 0.863 177.459 176.600 -0.005 0.000 1.048 201 K CA 1.230 57.492 56.287 -0.042 0.000 0.933 201 K CB -0.031 32.439 32.500 -0.051 0.000 0.721 201 K HN 0.243 nan 8.250 nan 0.000 0.447 202 K N 1.013 121.428 120.400 0.025 0.000 2.387 202 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 202 K C 0.282 176.912 176.600 0.050 0.000 1.022 202 K CA 0.103 56.411 56.287 0.035 0.000 1.128 202 K CB 0.515 33.040 32.500 0.042 0.000 0.853 202 K HN 0.150 nan 8.250 nan 0.000 0.523 203 Q N 1.814 121.654 119.800 0.068 0.000 2.294 203 Q HA 0.128 4.468 4.340 -0.000 0.000 0.257 203 Q C -1.527 174.498 176.000 0.041 0.000 0.955 203 Q CA -1.463 54.383 55.803 0.072 0.000 0.936 203 Q CB 1.300 30.110 28.738 0.120 0.000 1.188 203 Q HN 0.000 nan 8.270 nan 0.000 0.420 204 P HA -0.098 nan 4.420 nan 0.000 0.219 204 P C 0.365 177.678 177.300 0.021 0.000 1.150 204 P CA 1.078 64.190 63.100 0.020 0.000 0.814 204 P CB 0.603 32.312 31.700 0.015 0.000 0.787 205 D N -0.621 119.797 120.400 0.030 0.000 2.469 205 D HA 0.150 4.790 4.640 -0.000 0.000 0.213 205 D C 0.744 177.065 176.300 0.034 0.000 1.135 205 D CA -0.176 53.841 54.000 0.028 0.000 0.834 205 D CB 0.233 41.051 40.800 0.029 0.000 1.009 205 D HN 0.219 nan 8.370 nan 0.000 0.507 206 I N -1.903 118.695 120.570 0.046 0.000 3.002 206 I HA 0.675 4.845 4.170 -0.000 0.000 0.310 206 I C -0.228 175.915 176.117 0.043 0.000 1.087 206 I CA -0.830 60.501 61.300 0.052 0.000 1.017 206 I CB 2.191 40.238 38.000 0.079 0.000 1.226 206 I HN -0.188 nan 8.210 nan 0.000 0.443 207 T N -1.352 113.223 114.554 0.034 0.000 2.888 207 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 207 T C 0.489 175.196 174.700 0.011 0.000 1.063 207 T CA -0.827 61.279 62.100 0.011 0.000 1.010 207 T CB 1.362 70.233 68.868 0.005 0.000 1.214 207 T HN 0.606 nan 8.240 nan 0.000 0.533 208 N N 0.545 119.236 118.700 -0.015 0.000 2.289 208 N HA -0.096 4.643 4.740 -0.000 0.000 0.184 208 N C 1.918 177.445 175.510 0.028 0.000 1.016 208 N CA 1.338 54.385 53.050 -0.007 0.000 0.872 208 N CB -0.444 38.027 38.487 -0.026 0.000 0.973 208 N HN 0.637 nan 8.380 nan 0.000 0.433 209 S N 0.488 116.202 115.700 0.022 0.000 2.387 209 S HA 0.051 4.521 4.470 -0.000 0.000 0.226 209 S C 1.925 176.553 174.600 0.047 0.000 1.026 209 S CA 0.520 58.740 58.200 0.033 0.000 0.972 209 S CB 0.034 63.241 63.200 0.011 0.000 0.814 209 S HN 0.187 nan 8.310 nan 0.000 0.477 210 M N 0.768 120.393 119.600 0.041 0.000 2.175 210 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 210 M C 2.476 178.818 176.300 0.070 0.000 1.063 210 M CA 1.369 56.698 55.300 0.048 0.000 1.119 210 M CB -0.401 32.225 32.600 0.043 0.000 1.377 210 M HN 0.307 nan 8.290 nan 0.000 0.415 211 R N 0.949 121.497 120.500 0.080 0.000 2.092 211 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 211 R C 2.166 178.528 176.300 0.104 0.000 1.119 211 R CA 1.447 57.608 56.100 0.102 0.000 0.970 211 R CB -0.234 30.133 30.300 0.112 0.000 0.864 211 R HN 0.326 nan 8.270 nan 0.000 0.440 212 A N 1.624 124.503 122.820 0.099 0.000 1.873 212 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 212 A C 2.193 179.852 177.584 0.125 0.000 1.193 212 A CA 1.722 53.829 52.037 0.118 0.000 0.629 212 A CB -0.644 18.447 19.000 0.152 0.000 0.826 212 A HN 0.378 nan 8.150 nan 0.000 0.447 213 I N -0.919 119.719 120.570 0.114 0.000 2.208 213 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 213 I C 2.467 178.682 176.117 0.163 0.000 1.097 213 I CA 1.345 62.717 61.300 0.121 0.000 1.363 213 I CB -0.364 37.681 38.000 0.075 0.000 1.051 213 I HN 0.421 nan 8.210 nan 0.000 0.413 214 L N 0.653 121.965 121.223 0.149 0.000 1.971 214 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 214 L C 2.447 179.477 176.870 0.266 0.000 1.072 214 L CA 1.947 56.916 54.840 0.215 0.000 0.758 214 L CB -0.554 41.603 42.059 0.164 0.000 0.889 214 L HN -0.021 nan 8.230 nan 0.000 0.433 215 V N -0.205 119.809 119.914 0.166 0.000 2.343 215 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 215 V C 2.308 178.465 176.094 0.105 0.000 1.051 215 V CA 2.001 64.365 62.300 0.107 0.000 1.036 215 V CB -0.845 31.010 31.823 0.052 0.000 0.654 215 V HN 0.617 nan 8.190 nan 0.000 0.451 216 D N -1.231 119.247 120.400 0.130 0.000 2.117 216 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 216 D C 1.896 178.303 176.300 0.178 0.000 0.987 216 D CA 1.653 55.728 54.000 0.126 0.000 0.829 216 D CB -0.229 40.652 40.800 0.135 0.000 0.961 216 D HN 0.547 nan 8.370 nan 0.000 0.460 217 W N 0.878 122.208 121.300 0.051 0.000 2.358 217 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 217 W C 1.702 178.263 176.519 0.069 0.000 1.208 217 W CA 1.212 58.592 57.345 0.058 0.000 1.274 217 W CB -0.362 29.132 29.460 0.057 0.000 1.138 217 W HN 0.039 nan 8.180 nan 0.000 0.515 218 L N -0.205 120.978 121.223 -0.066 0.000 2.083 218 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 218 L C 2.306 179.082 176.870 -0.157 0.000 1.083 218 L CA 1.250 55.949 54.840 -0.236 0.000 0.752 218 L CB -1.261 40.770 42.059 -0.045 0.000 0.899 218 L HN -0.134 nan 8.230 nan 0.000 0.433 219 V N -0.031 119.850 119.914 -0.054 0.000 2.332 219 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 219 V C 2.380 178.454 176.094 -0.033 0.000 1.055 219 V CA 1.938 64.229 62.300 -0.015 0.000 1.038 219 V CB -0.517 31.324 31.823 0.030 0.000 0.651 219 V HN 0.497 nan 8.190 nan 0.000 0.450 220 E N -0.220 119.939 120.200 -0.069 0.000 2.072 220 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 220 E C 2.282 178.801 176.600 -0.134 0.000 0.985 220 E CA 1.299 57.655 56.400 -0.073 0.000 0.801 220 E CB -0.222 29.450 29.700 -0.046 0.000 0.750 220 E HN 0.467 nan 8.360 nan 0.000 0.452 221 V N 1.240 120.968 119.914 -0.311 0.000 2.392 221 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 221 V C 2.392 178.479 176.094 -0.011 0.000 1.059 221 V CA 2.024 64.179 62.300 -0.241 0.000 1.051 221 V CB -1.057 30.440 31.823 -0.543 0.000 0.658 221 V HN 0.405 nan 8.190 nan 0.000 0.455 222 G N -0.414 108.367 108.800 -0.033 0.000 2.446 222 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 222 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 222 G C 1.492 176.422 174.900 0.051 0.000 1.168 222 G CA 0.777 45.899 45.100 0.037 0.000 0.771 222 G HN 0.489 nan 8.290 nan 0.000 0.551 223 E N 0.386 120.597 120.200 0.018 0.000 2.072 223 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 223 E C 2.352 178.932 176.600 -0.033 0.000 0.985 223 E CA 1.132 57.536 56.400 0.007 0.000 0.801 223 E CB -0.293 29.410 29.700 0.005 0.000 0.750 223 E HN 0.500 nan 8.360 nan 0.000 0.452 224 E N 0.069 120.230 120.200 -0.065 0.000 2.085 224 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 224 E C 1.153 177.547 176.600 -0.344 0.000 0.994 224 E CA 1.144 57.424 56.400 -0.201 0.000 0.801 224 E CB -0.218 29.355 29.700 -0.211 0.000 0.743 224 E HN 0.296 nan 8.360 nan 0.000 0.453 225 Y N 0.043 120.309 120.300 -0.056 0.000 2.468 225 Y HA 0.279 4.829 4.550 -0.000 0.000 0.268 225 Y C 0.020 175.908 175.900 -0.020 0.000 1.177 225 Y CA 0.117 58.185 58.100 -0.054 0.000 1.265 225 Y CB 0.267 38.666 38.460 -0.101 0.000 1.103 225 Y HN -0.116 nan 8.280 nan 0.000 0.522 226 K N 0.396 120.828 120.400 0.053 0.000 3.071 226 K HA -0.210 4.110 4.320 -0.000 0.000 0.265 226 K C -0.657 176.000 176.600 0.095 0.000 1.060 226 K CA 0.230 56.551 56.287 0.056 0.000 0.767 226 K CB -1.924 30.596 32.500 0.032 0.000 1.241 226 K HN 0.334 nan 8.250 nan 0.000 0.486 227 L N 0.946 122.237 121.223 0.113 0.000 2.439 227 L HA 0.165 4.505 4.340 -0.000 0.000 0.261 227 L C 1.254 178.186 176.870 0.103 0.000 1.153 227 L CA -0.827 54.082 54.840 0.114 0.000 0.808 227 L CB 0.471 42.602 42.059 0.119 0.000 1.126 227 L HN 0.114 nan 8.230 nan 0.000 0.460 228 Q N 1.134 120.995 119.800 0.101 0.000 2.392 228 Q HA 0.028 4.368 4.340 -0.000 0.000 0.262 228 Q C 0.645 176.719 176.000 0.123 0.000 1.003 228 Q CA -0.085 55.779 55.803 0.102 0.000 0.888 228 Q CB 0.526 29.314 28.738 0.084 0.000 1.260 228 Q HN 0.463 nan 8.270 nan 0.000 0.435 229 N N 1.776 120.567 118.700 0.152 0.000 2.137 229 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 229 N C 1.442 177.077 175.510 0.210 0.000 1.017 229 N CA 1.405 54.576 53.050 0.202 0.000 0.859 229 N CB 0.006 38.627 38.487 0.223 0.000 1.002 229 N HN 0.587 nan 8.380 nan 0.000 0.428 230 E N 0.571 120.831 120.200 0.100 0.000 2.058 230 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 230 E C 1.570 178.225 176.600 0.092 0.000 0.997 230 E CA 1.862 58.293 56.400 0.052 0.000 0.801 230 E CB -0.603 29.109 29.700 0.020 0.000 0.746 230 E HN 0.291 nan 8.360 nan 0.000 0.450 231 T N 1.646 116.254 114.554 0.090 0.000 2.685 231 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 231 T C 1.799 176.511 174.700 0.019 0.000 1.034 231 T CA 1.413 63.553 62.100 0.066 0.000 1.149 231 T CB -0.461 68.460 68.868 0.088 0.000 0.860 231 T HN 0.190 nan 8.240 nan 0.000 0.449 232 L N -0.092 121.162 121.223 0.051 0.000 1.970 232 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 232 L C 2.560 179.390 176.870 -0.067 0.000 1.071 232 L CA 2.035 56.876 54.840 0.000 0.000 0.751 232 L CB -0.438 41.636 42.059 0.026 0.000 0.889 232 L HN 0.348 nan 8.230 nan 0.000 0.432 233 H N -0.527 118.499 119.070 -0.073 0.000 2.390 233 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 233 H C 2.188 177.407 175.328 -0.181 0.000 1.106 233 H CA 2.028 58.020 56.048 -0.092 0.000 1.297 233 H CB -0.106 29.620 29.762 -0.060 0.000 1.375 233 H HN 0.277 nan 8.280 nan 0.000 0.509 234 L N -0.687 120.453 121.223 -0.139 0.000 2.027 234 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 234 L C 2.751 179.088 176.870 -0.888 0.000 1.074 234 L CA 0.867 55.413 54.840 -0.490 0.000 0.745 234 L CB -0.520 41.253 42.059 -0.476 0.000 0.898 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 A N -0.261 122.205 122.820 -0.590 0.000 1.908 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 235 A C 2.325 179.762 177.584 -0.246 0.000 1.181 235 A CA 2.030 53.820 52.037 -0.411 0.000 0.627 235 A CB -0.884 18.016 19.000 -0.167 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N 1.324 121.124 119.914 -0.190 0.000 2.307 236 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 236 V C 2.567 178.624 176.094 -0.062 0.000 1.045 236 V CA 2.065 64.309 62.300 -0.092 0.000 1.024 236 V CB -0.991 30.770 31.823 -0.103 0.000 0.651 236 V HN 0.812 nan 8.190 nan 0.000 0.449 237 N N 0.006 118.636 118.700 -0.117 0.000 2.104 237 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 237 N C 1.939 177.503 175.510 0.091 0.000 1.024 237 N CA 1.913 54.953 53.050 -0.017 0.000 0.853 237 N CB -0.215 38.249 38.487 -0.038 0.000 1.008 237 N HN 0.504 nan 8.380 nan 0.000 0.424 238 Y N 1.255 121.531 120.300 -0.040 0.000 2.242 238 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 238 Y C 2.508 178.393 175.900 -0.025 0.000 1.137 238 Y CA 0.112 58.180 58.100 -0.052 0.000 1.181 238 Y CB -0.847 37.555 38.460 -0.097 0.000 0.989 238 Y HN 0.036 nan 8.280 nan 0.000 0.527 239 I N 0.129 120.766 120.570 0.113 0.000 2.142 239 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 239 I C 1.927 178.085 176.117 0.069 0.000 1.078 239 I CA 1.713 63.058 61.300 0.075 0.000 1.343 239 I CB -0.328 37.707 38.000 0.058 0.000 1.046 239 I HN 0.092 nan 8.210 nan 0.000 0.405 240 D N 0.471 120.909 120.400 0.062 0.000 2.178 240 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 240 D C 2.338 178.551 176.300 -0.146 0.000 0.974 240 D CA 0.995 54.995 54.000 0.001 0.000 0.841 240 D CB -0.156 40.747 40.800 0.172 0.000 0.953 240 D HN 0.304 nan 8.370 nan 0.000 0.478 241 R N -0.314 120.172 120.500 -0.023 0.000 2.066 241 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 241 R C 2.235 178.499 176.300 -0.060 0.000 1.131 241 R CA 0.701 56.780 56.100 -0.035 0.000 0.955 241 R CB -0.488 29.826 30.300 0.023 0.000 0.851 241 R HN 0.132 nan 8.270 nan 0.000 0.432 242 F N 1.436 121.301 119.950 -0.142 0.000 2.102 242 F HA -0.151 4.375 4.527 -0.000 0.000 0.298 242 F C 1.782 177.457 175.800 -0.209 0.000 1.105 242 F CA 1.473 59.384 58.000 -0.149 0.000 1.239 242 F CB -0.094 38.841 39.000 -0.108 0.000 0.991 242 F HN -0.087 nan 8.300 nan 0.000 0.474 243 L N -0.780 120.375 121.223 -0.112 0.000 2.265 243 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 243 L C 2.387 178.882 176.870 -0.626 0.000 1.117 243 L CA 0.943 55.579 54.840 -0.341 0.000 0.782 243 L CB -0.858 40.974 42.059 -0.377 0.000 0.914 243 L HN 0.099 nan 8.230 nan 0.000 0.441 244 S N -0.327 114.984 115.700 -0.649 0.000 2.402 244 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 244 S C 1.801 176.259 174.600 -0.238 0.000 1.021 244 S CA 1.577 59.532 58.200 -0.410 0.000 0.974 244 S CB -0.016 63.045 63.200 -0.232 0.000 0.800 244 S HN 0.633 nan 8.310 nan 0.000 0.484 245 S N -0.766 114.763 115.700 -0.284 0.000 2.701 245 S HA 0.441 4.911 4.470 -0.000 0.000 0.242 245 S C 0.048 174.476 174.600 -0.287 0.000 1.025 245 S CA -0.499 57.561 58.200 -0.233 0.000 1.016 245 S CB 0.282 63.361 63.200 -0.203 0.000 0.977 245 S HN 0.102 nan 8.310 nan 0.000 0.546 246 M N 2.725 122.102 119.600 -0.371 0.000 2.151 246 M HA 0.433 4.913 4.480 -0.000 0.000 0.290 246 M C -0.382 175.807 176.300 -0.184 0.000 0.965 246 M CA -0.315 54.761 55.300 -0.374 0.000 0.930 246 M CB 1.636 33.754 32.600 -0.804 0.000 1.560 246 M HN 0.270 nan 8.290 nan 0.000 0.438 247 S N 3.078 118.720 115.700 -0.096 0.000 2.548 247 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 247 S C -0.559 174.048 174.600 0.011 0.000 1.315 247 S CA -0.333 57.854 58.200 -0.022 0.000 1.050 247 S CB 0.558 63.749 63.200 -0.014 0.000 0.918 247 S HN 0.528 nan 8.310 nan 0.000 0.497 248 V N 5.652 125.596 119.914 0.050 0.000 2.709 248 V HA 0.408 4.528 4.120 -0.000 0.000 0.308 248 V C -0.066 176.067 176.094 0.065 0.000 1.062 248 V CA -0.868 61.479 62.300 0.078 0.000 0.901 248 V CB 1.805 33.706 31.823 0.129 0.000 1.003 248 V HN 0.920 nan 8.190 nan 0.000 0.425 249 L N 4.465 125.722 121.223 0.057 0.000 2.436 249 L HA 0.383 4.723 4.340 -0.000 0.000 0.265 249 L C 1.978 178.880 176.870 0.054 0.000 1.168 249 L CA -0.276 54.593 54.840 0.048 0.000 0.815 249 L CB 0.697 42.781 42.059 0.041 0.000 1.109 249 L HN 0.837 nan 8.230 nan 0.000 0.462 250 R N 1.632 122.159 120.500 0.045 0.000 2.127 250 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 250 R C 1.537 177.865 176.300 0.047 0.000 1.134 250 R CA 1.606 57.731 56.100 0.042 0.000 0.975 250 R CB -0.700 29.617 30.300 0.028 0.000 0.865 250 R HN 0.830 nan 8.270 nan 0.000 0.447 251 G N 0.697 109.528 108.800 0.052 0.000 2.509 251 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 251 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 251 G C 1.169 176.163 174.900 0.156 0.000 1.124 251 G CA 0.150 45.293 45.100 0.072 0.000 0.776 251 G HN 0.158 nan 8.290 nan 0.000 0.547 252 K N -0.315 120.154 120.400 0.115 0.000 2.353 252 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 252 K C 1.923 178.534 176.600 0.018 0.000 1.031 252 K CA -0.355 55.981 56.287 0.081 0.000 1.079 252 K CB 0.199 32.726 32.500 0.045 0.000 0.857 252 K HN 0.299 nan 8.250 nan 0.000 0.535 253 L N 1.949 123.202 121.223 0.050 0.000 2.046 253 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 253 L C 2.361 179.239 176.870 0.012 0.000 1.077 253 L CA 1.917 56.779 54.840 0.036 0.000 0.747 253 L CB -0.392 41.700 42.059 0.056 0.000 0.896 253 L HN 0.226 nan 8.230 nan 0.000 0.432 254 Q N -1.241 118.581 119.800 0.035 0.000 2.124 254 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 254 Q C 2.207 178.180 176.000 -0.045 0.000 0.977 254 Q CA 1.720 57.536 55.803 0.022 0.000 0.850 254 Q CB -0.224 28.516 28.738 0.004 0.000 0.901 254 Q HN 0.501 nan 8.270 nan 0.000 0.429 255 L N -0.005 121.019 121.223 -0.332 0.000 2.042 255 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 255 L C 2.122 178.782 176.870 -0.349 0.000 1.076 255 L CA 1.462 55.895 54.840 -0.678 0.000 0.749 255 L CB -0.654 40.797 42.059 -1.013 0.000 0.893 255 L HN 0.110 nan 8.230 nan 0.000 0.432 256 V N -0.098 119.656 119.914 -0.267 0.000 2.295 256 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 256 V C 2.605 178.572 176.094 -0.213 0.000 1.049 256 V CA 1.820 63.926 62.300 -0.324 0.000 1.024 256 V CB -1.613 30.034 31.823 -0.294 0.000 0.648 256 V HN 0.617 nan 8.190 nan 0.000 0.447 257 G N -0.509 108.253 108.800 -0.064 0.000 2.418 257 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 257 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 257 G C 1.693 176.641 174.900 0.079 0.000 1.158 257 G CA 1.541 46.672 45.100 0.053 0.000 0.771 257 G HN 0.479 nan 8.290 nan 0.000 0.545 258 T N 1.586 116.206 114.554 0.110 0.000 2.777 258 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 258 T C 2.787 177.393 174.700 -0.157 0.000 1.040 258 T CA 1.391 63.548 62.100 0.097 0.000 1.141 258 T CB -0.294 68.670 68.868 0.161 0.000 0.868 258 T HN 0.359 nan 8.240 nan 0.000 0.444 259 A N 1.290 123.993 122.820 -0.195 0.000 1.969 259 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 259 A C 2.583 180.029 177.584 -0.231 0.000 1.169 259 A CA 1.531 53.415 52.037 -0.255 0.000 0.635 259 A CB -0.883 17.962 19.000 -0.258 0.000 0.810 259 A HN 0.492 nan 8.150 nan 0.000 0.445 260 A N -1.280 121.442 122.820 -0.163 0.000 1.969 260 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 260 A C 2.080 179.647 177.584 -0.029 0.000 1.169 260 A CA 1.937 53.957 52.037 -0.028 0.000 0.635 260 A CB -0.374 18.627 19.000 0.002 0.000 0.810 260 A HN 0.488 nan 8.150 nan 0.000 0.445 261 M N -0.921 118.605 119.600 -0.123 0.000 2.288 261 M HA 0.092 4.572 4.480 -0.000 0.000 0.266 261 M C 1.758 177.883 176.300 -0.292 0.000 1.072 261 M CA 1.031 56.266 55.300 -0.109 0.000 1.132 261 M CB -0.448 32.153 32.600 0.003 0.000 1.386 261 M HN 0.367 nan 8.290 nan 0.000 0.432 262 L N -0.368 120.445 121.223 -0.683 0.000 2.027 262 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 262 L C 1.936 178.644 176.870 -0.270 0.000 1.074 262 L CA 1.880 56.196 54.840 -0.873 0.000 0.745 262 L CB -0.690 40.803 42.059 -0.944 0.000 0.898 262 L HN 0.363 nan 8.230 nan 0.000 0.433 263 L N -0.593 120.545 121.223 -0.142 0.000 2.056 263 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 263 L C 2.676 179.650 176.870 0.173 0.000 1.078 263 L CA 1.112 55.951 54.840 -0.001 0.000 0.749 263 L CB -0.782 41.249 42.059 -0.048 0.000 0.901 263 L HN 0.394 nan 8.230 nan 0.000 0.433 264 A N -0.800 122.151 122.820 0.217 0.000 1.902 264 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 264 A C 2.489 180.188 177.584 0.191 0.000 1.181 264 A CA 2.010 54.182 52.037 0.225 0.000 0.623 264 A CB -0.626 18.363 19.000 -0.018 0.000 0.818 264 A HN 0.367 nan 8.150 nan 0.000 0.443 265 S N -0.035 115.742 115.700 0.129 0.000 2.359 265 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 265 S C 1.950 176.637 174.600 0.146 0.000 1.035 265 S CA 1.823 60.116 58.200 0.156 0.000 1.018 265 S CB -0.299 63.042 63.200 0.235 0.000 0.876 265 S HN 0.641 nan 8.310 nan 0.000 0.448 266 K N -0.026 120.452 120.400 0.130 0.000 2.103 266 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 266 K C 1.866 178.555 176.600 0.149 0.000 1.048 266 K CA 1.395 57.749 56.287 0.113 0.000 0.930 266 K CB -0.278 32.277 32.500 0.092 0.000 0.716 266 K HN 0.361 nan 8.250 nan 0.000 0.444 267 F N 1.623 121.608 119.950 0.058 0.000 2.128 267 F HA -0.145 4.381 4.527 -0.000 0.000 0.295 267 F C 2.261 178.085 175.800 0.041 0.000 1.100 267 F CA 1.473 59.510 58.000 0.060 0.000 1.260 267 F CB 0.200 39.265 39.000 0.109 0.000 1.009 267 F HN -0.096 nan 8.300 nan 0.000 0.476 268 E N 0.030 120.347 120.200 0.193 0.000 2.307 268 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 268 E C 0.268 176.875 176.600 0.011 0.000 0.975 268 E CA 0.197 56.645 56.400 0.080 0.000 0.878 268 E CB -0.014 29.804 29.700 0.197 0.000 0.845 268 E HN 0.226 nan 8.360 nan 0.000 0.488 269 E N 0.051 120.270 120.200 0.032 0.000 2.283 269 E HA 0.157 4.507 4.350 -0.000 0.000 0.267 269 E C 1.298 177.852 176.600 -0.076 0.000 1.045 269 E CA -0.270 56.137 56.400 0.011 0.000 0.884 269 E CB 1.135 30.876 29.700 0.068 0.000 1.106 269 E HN 0.124 nan 8.360 nan 0.000 0.408 270 I N 0.455 120.932 120.570 -0.155 0.000 2.202 270 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 270 I C 0.207 175.989 176.117 -0.559 0.000 1.091 270 I CA 1.242 62.304 61.300 -0.396 0.000 1.368 270 I CB 0.036 37.727 38.000 -0.515 0.000 1.058 270 I HN 0.345 nan 8.210 nan 0.000 0.410 271 Y N 1.799 122.120 120.300 0.035 0.000 2.646 271 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 271 Y C -2.261 173.674 175.900 0.059 0.000 1.004 271 Y CA -3.159 54.966 58.100 0.042 0.000 1.301 271 Y CB -0.050 38.433 38.460 0.037 0.000 1.093 271 Y HN -0.037 nan 8.280 nan 0.000 0.530 272 P HA 0.198 nan 4.420 nan 0.000 0.271 272 P C -2.569 174.825 177.300 0.158 0.000 1.218 272 P CA -1.312 61.890 63.100 0.170 0.000 0.780 272 P CB 0.787 32.583 31.700 0.161 0.000 0.901 273 P HA 0.053 nan 4.420 nan 0.000 0.269 273 P C 0.109 177.445 177.300 0.061 0.000 1.217 273 P CA 0.051 63.090 63.100 -0.100 0.000 0.783 273 P CB 0.317 31.548 31.700 -0.782 0.000 0.898 274 E N 0.168 120.384 120.200 0.027 0.000 2.345 274 E HA 0.130 4.480 4.350 -0.000 0.000 0.259 274 E C 0.359 177.068 176.600 0.182 0.000 1.117 274 E CA -0.846 55.620 56.400 0.110 0.000 0.913 274 E CB 0.417 30.163 29.700 0.076 0.000 1.057 274 E HN 0.011 nan 8.360 nan 0.000 0.432 275 V N 1.544 121.580 119.914 0.202 0.000 2.407 275 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 275 V C 2.314 178.537 176.094 0.214 0.000 1.055 275 V CA 2.380 64.827 62.300 0.245 0.000 1.049 275 V CB -1.041 30.867 31.823 0.141 0.000 0.662 275 V HN 0.858 nan 8.190 nan 0.000 0.455 276 A N -0.251 122.655 122.820 0.143 0.000 1.978 276 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 276 A C 2.166 179.839 177.584 0.149 0.000 1.170 276 A CA 1.837 53.952 52.037 0.130 0.000 0.636 276 A CB -0.375 18.677 19.000 0.086 0.000 0.810 276 A HN 0.669 nan 8.150 nan 0.000 0.448 277 E N -1.276 118.980 120.200 0.093 0.000 2.107 277 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 277 E C 1.641 178.252 176.600 0.018 0.000 0.982 277 E CA 0.943 57.383 56.400 0.066 0.000 0.809 277 E CB -0.289 29.337 29.700 -0.123 0.000 0.756 277 E HN 0.658 nan 8.360 nan 0.000 0.459 278 F N 1.060 121.026 119.950 0.026 0.000 2.134 278 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 278 F C 2.392 178.278 175.800 0.143 0.000 1.097 278 F CA 0.864 58.884 58.000 0.033 0.000 1.264 278 F CB -0.628 38.369 39.000 -0.004 0.000 1.001 278 F HN -0.151 nan 8.300 nan 0.000 0.479 279 V N -0.694 119.406 119.914 0.310 0.000 2.343 279 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 279 V C 2.080 178.328 176.094 0.258 0.000 1.051 279 V CA 2.078 64.536 62.300 0.263 0.000 1.036 279 V CB -1.150 30.799 31.823 0.209 0.000 0.654 279 V HN 0.459 nan 8.190 nan 0.000 0.451 280 Y N 2.096 122.480 120.300 0.141 0.000 2.181 280 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 280 Y C 2.296 178.301 175.900 0.175 0.000 1.146 280 Y CA 2.069 60.247 58.100 0.131 0.000 1.164 280 Y CB -0.447 38.080 38.460 0.111 0.000 0.982 280 Y HN 0.378 nan 8.280 nan 0.000 0.515 281 I N -0.776 119.787 120.570 -0.012 0.000 2.567 281 I HA -0.158 4.012 4.170 -0.000 0.000 0.257 281 I C 1.934 178.171 176.117 0.200 0.000 1.184 281 I CA 1.833 63.114 61.300 -0.031 0.000 1.451 281 I CB -1.154 36.962 38.000 0.194 0.000 1.089 281 I HN 0.367 nan 8.210 nan 0.000 0.441 282 T N -2.839 111.856 114.554 0.235 0.000 3.194 282 T HA 0.025 4.375 4.350 -0.000 0.000 0.251 282 T C 0.797 175.496 174.700 -0.003 0.000 1.132 282 T CA 0.390 62.590 62.100 0.166 0.000 1.028 282 T CB -0.576 68.430 68.868 0.230 0.000 0.976 282 T HN 0.482 nan 8.240 nan 0.000 0.535 283 D N 1.832 122.206 120.400 -0.044 0.000 2.772 283 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 283 D C -0.290 175.998 176.300 -0.020 0.000 1.143 283 D CA 1.146 55.112 54.000 -0.056 0.000 0.700 283 D CB -1.836 38.919 40.800 -0.075 0.000 1.076 283 D HN 0.590 nan 8.370 nan 0.000 0.430 284 D N -2.390 118.026 120.400 0.026 0.000 2.911 284 D HA -0.195 4.445 4.640 -0.000 0.000 0.227 284 D C 1.109 177.357 176.300 -0.087 0.000 1.164 284 D CA 1.382 55.389 54.000 0.013 0.000 0.782 284 D CB -1.537 39.278 40.800 0.025 0.000 1.094 284 D HN 0.459 nan 8.370 nan 0.000 0.425 285 T N -1.451 112.988 114.554 -0.192 0.000 2.904 285 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 285 T C 0.667 174.968 174.700 -0.665 0.000 1.059 285 T CA 1.096 62.916 62.100 -0.468 0.000 1.137 285 T CB 0.101 68.546 68.868 -0.704 0.000 0.879 285 T HN 0.274 nan 8.240 nan 0.000 0.467 286 Y N 0.746 121.055 120.300 0.014 0.000 2.598 286 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 286 Y C 0.790 176.710 175.900 0.034 0.000 1.038 286 Y CA -1.813 56.298 58.100 0.019 0.000 1.100 286 Y CB 0.812 39.283 38.460 0.019 0.000 1.281 286 Y HN -0.102 nan 8.280 nan 0.000 0.488 287 T N -2.595 112.075 114.554 0.192 0.000 2.824 287 T HA 0.220 4.570 4.350 -0.000 0.000 0.277 287 T C 1.144 175.921 174.700 0.129 0.000 0.975 287 T CA -0.730 61.446 62.100 0.127 0.000 0.966 287 T CB 1.195 70.115 68.868 0.087 0.000 1.054 287 T HN 0.772 nan 8.240 nan 0.000 0.533 288 K N 0.265 120.727 120.400 0.103 0.000 2.063 288 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 288 K C 2.156 178.793 176.600 0.062 0.000 1.048 288 K CA 1.460 57.800 56.287 0.089 0.000 0.928 288 K CB -0.202 32.345 32.500 0.079 0.000 0.713 288 K HN 0.470 nan 8.250 nan 0.000 0.442 289 K N 1.223 121.655 120.400 0.053 0.000 2.097 289 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 289 K C 1.964 178.578 176.600 0.022 0.000 1.049 289 K CA 1.645 57.951 56.287 0.032 0.000 0.933 289 K CB -0.134 32.382 32.500 0.026 0.000 0.717 289 K HN 0.337 nan 8.250 nan 0.000 0.442 290 Q N -0.503 119.321 119.800 0.039 0.000 2.084 290 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 290 Q C 2.007 177.984 176.000 -0.038 0.000 0.978 290 Q CA 1.611 57.420 55.803 0.010 0.000 0.844 290 Q CB -0.078 28.692 28.738 0.054 0.000 0.898 290 Q HN 0.079 nan 8.270 nan 0.000 0.426 291 V N 0.763 120.672 119.914 -0.009 0.000 2.343 291 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 291 V C 2.099 178.161 176.094 -0.054 0.000 1.051 291 V CA 1.287 63.558 62.300 -0.049 0.000 1.036 291 V CB -0.433 31.398 31.823 0.013 0.000 0.654 291 V HN 0.287 nan 8.190 nan 0.000 0.451 292 L N -0.278 120.935 121.223 -0.017 0.000 2.083 292 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 292 L C 2.548 179.413 176.870 -0.009 0.000 1.083 292 L CA 1.788 56.623 54.840 -0.008 0.000 0.752 292 L CB -1.035 41.032 42.059 0.013 0.000 0.899 292 L HN 0.264 nan 8.230 nan 0.000 0.433 293 R N -1.736 118.750 120.500 -0.023 0.000 2.090 293 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 293 R C 2.109 178.393 176.300 -0.026 0.000 1.110 293 R CA 1.277 57.359 56.100 -0.031 0.000 0.973 293 R CB -0.355 29.917 30.300 -0.046 0.000 0.869 293 R HN 0.224 nan 8.270 nan 0.000 0.440 294 M N 1.371 120.927 119.600 -0.073 0.000 2.229 294 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 294 M C 1.931 178.149 176.300 -0.137 0.000 1.063 294 M CA 1.645 56.871 55.300 -0.125 0.000 1.114 294 M CB -0.143 32.330 32.600 -0.212 0.000 1.387 294 M HN 0.061 nan 8.290 nan 0.000 0.420 295 E N -1.215 118.916 120.200 -0.114 0.000 2.070 295 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 295 E C 2.035 178.577 176.600 -0.096 0.000 1.004 295 E CA 1.988 58.313 56.400 -0.126 0.000 0.805 295 E CB -0.416 29.226 29.700 -0.096 0.000 0.744 295 E HN 0.806 nan 8.360 nan 0.000 0.451 296 H N -0.612 118.385 119.070 -0.121 0.000 2.387 296 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 296 H C 2.080 177.351 175.328 -0.096 0.000 1.090 296 H CA 1.540 57.528 56.048 -0.100 0.000 1.332 296 H CB 0.003 29.741 29.762 -0.040 0.000 1.386 296 H HN 0.238 nan 8.280 nan 0.000 0.516 297 L N -0.021 121.285 121.223 0.139 0.000 2.056 297 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 297 L C 2.236 179.162 176.870 0.093 0.000 1.078 297 L CA 1.124 56.046 54.840 0.137 0.000 0.749 297 L CB -0.612 41.538 42.059 0.151 0.000 0.901 297 L HN 0.241 nan 8.230 nan 0.000 0.433 298 V N -0.344 119.531 119.914 -0.064 0.000 2.295 298 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 298 V C 2.588 178.562 176.094 -0.200 0.000 1.049 298 V CA 2.038 64.267 62.300 -0.118 0.000 1.024 298 V CB -0.595 31.023 31.823 -0.342 0.000 0.648 298 V HN 0.421 nan 8.190 nan 0.000 0.447 299 L N -0.227 120.771 121.223 -0.376 0.000 2.013 299 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 299 L C 2.636 179.162 176.870 -0.573 0.000 1.073 299 L CA 1.961 56.379 54.840 -0.703 0.000 0.753 299 L CB -0.668 40.682 42.059 -1.182 0.000 0.890 299 L HN 0.354 nan 8.230 nan 0.000 0.432 300 K N -0.665 119.534 120.400 -0.335 0.000 2.057 300 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 300 K C 2.036 178.589 176.600 -0.078 0.000 1.050 300 K CA 1.167 57.364 56.287 -0.150 0.000 0.935 300 K CB -0.435 32.041 32.500 -0.040 0.000 0.715 300 K HN 0.100 nan 8.250 nan 0.000 0.439 301 V N 2.305 122.196 119.914 -0.038 0.000 2.343 301 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 301 V C 2.068 178.126 176.094 -0.060 0.000 1.051 301 V CA 1.536 63.810 62.300 -0.044 0.000 1.036 301 V CB -0.413 31.383 31.823 -0.044 0.000 0.654 301 V HN 0.284 nan 8.190 nan 0.000 0.451 302 L N 0.932 122.105 121.223 -0.084 0.000 2.610 302 L HA 0.031 4.371 4.340 -0.000 0.000 0.232 302 L C 1.349 178.162 176.870 -0.095 0.000 1.149 302 L CA 0.854 55.625 54.840 -0.115 0.000 0.872 302 L CB -1.209 40.720 42.059 -0.218 0.000 0.992 302 L HN 0.716 nan 8.230 nan 0.000 0.447 303 T N -4.212 110.304 114.554 -0.064 0.000 3.852 303 T HA -0.336 4.014 4.350 -0.000 0.000 0.361 303 T C 0.427 175.220 174.700 0.155 0.000 0.759 303 T CA 0.683 62.814 62.100 0.051 0.000 1.899 303 T CB -2.758 66.137 68.868 0.044 0.000 1.822 303 T HN 0.360 nan 8.240 nan 0.000 0.778 304 F N -1.020 118.860 119.950 -0.116 0.000 3.021 304 F HA -0.170 4.357 4.527 -0.000 0.000 0.294 304 F C 0.616 176.342 175.800 -0.125 0.000 0.761 304 F CA 1.405 59.330 58.000 -0.124 0.000 1.102 304 F CB -1.427 37.523 39.000 -0.082 0.000 1.380 304 F HN 0.503 nan 8.300 nan 0.000 0.387 305 D N 1.772 122.161 120.400 -0.019 0.000 2.483 305 D HA 0.298 4.938 4.640 -0.000 0.000 0.220 305 D C 1.218 177.430 176.300 -0.146 0.000 1.173 305 D CA 0.018 53.997 54.000 -0.036 0.000 0.964 305 D CB 0.275 41.063 40.800 -0.019 0.000 1.046 305 D HN 0.328 nan 8.370 nan 0.000 0.517 306 L N 0.423 121.522 121.223 -0.206 0.000 2.590 306 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 306 L C 1.462 178.037 176.870 -0.492 0.000 1.099 306 L CA 0.039 54.627 54.840 -0.421 0.000 0.872 306 L CB 0.320 42.062 42.059 -0.528 0.000 1.088 306 L HN 0.170 nan 8.230 nan 0.000 0.479 307 A N 1.252 123.875 122.820 -0.329 0.000 3.033 307 A HA 0.554 4.874 4.320 -0.000 0.000 0.250 307 A C 0.827 178.357 177.584 -0.089 0.000 1.633 307 A CA -0.139 51.764 52.037 -0.223 0.000 1.290 307 A CB -0.737 18.350 19.000 0.146 0.000 1.048 307 A HN 0.217 nan 8.150 nan 0.000 0.648 308 A N 1.157 123.927 122.820 -0.084 0.000 2.322 308 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 308 A C -2.594 174.969 177.584 -0.035 0.000 1.094 308 A CA -1.433 50.587 52.037 -0.029 0.000 0.807 308 A CB -0.041 18.972 19.000 0.021 0.000 1.047 308 A HN 0.383 nan 8.150 nan 0.000 0.487 309 P HA 0.303 nan 4.420 nan 0.000 0.276 309 P C -0.178 177.145 177.300 0.039 0.000 1.230 309 P CA 0.196 63.275 63.100 -0.036 0.000 0.776 309 P CB 1.092 32.813 31.700 0.036 0.000 0.888 310 T N -1.601 112.953 114.554 -0.001 0.000 2.907 310 T HA 0.283 4.632 4.350 -0.000 0.000 0.290 310 T C 1.014 175.765 174.700 0.084 0.000 1.066 310 T CA -0.739 61.392 62.100 0.050 0.000 1.012 310 T CB 0.640 69.496 68.868 -0.019 0.000 1.184 310 T HN -0.056 nan 8.240 nan 0.000 0.522 311 V N 1.462 121.445 119.914 0.115 0.000 2.392 311 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 311 V C 2.804 178.826 176.094 -0.120 0.000 1.059 311 V CA 2.484 64.827 62.300 0.072 0.000 1.051 311 V CB -1.265 30.630 31.823 0.121 0.000 0.658 311 V HN 1.003 nan 8.190 nan 0.000 0.455 312 N N 0.198 118.664 118.700 -0.389 0.000 2.104 312 N HA -0.237 4.503 4.740 -0.000 0.000 0.190 312 N C 1.902 177.209 175.510 -0.338 0.000 1.024 312 N CA 1.852 54.644 53.050 -0.431 0.000 0.853 312 N CB -0.200 37.926 38.487 -0.602 0.000 1.008 312 N HN 0.571 nan 8.380 nan 0.000 0.424 313 Q N -1.588 118.024 119.800 -0.313 0.000 2.170 313 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 313 Q C 1.407 177.090 176.000 -0.527 0.000 0.976 313 Q CA 1.217 56.783 55.803 -0.394 0.000 0.858 313 Q CB -0.094 28.377 28.738 -0.446 0.000 0.907 313 Q HN 0.463 nan 8.270 nan 0.000 0.433 314 F N -0.096 119.633 119.950 -0.370 0.000 2.270 314 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 314 F C 1.910 177.130 175.800 -0.967 0.000 1.087 314 F CA 0.470 58.115 58.000 -0.591 0.000 1.365 314 F CB -0.192 38.495 39.000 -0.521 0.000 1.056 314 F HN -0.019 nan 8.300 nan 0.000 0.506 315 L N -0.455 120.402 121.223 -0.611 0.000 1.978 315 L HA -0.332 4.008 4.340 -0.000 0.000 0.218 315 L C 2.498 178.658 176.870 -1.183 0.000 1.075 315 L CA 1.990 56.327 54.840 -0.838 0.000 0.767 315 L CB -1.219 40.395 42.059 -0.740 0.000 0.890 315 L HN 0.119 nan 8.230 nan 0.000 0.434 316 T N -1.076 112.930 114.554 -0.914 0.000 2.737 316 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 316 T C 1.878 176.400 174.700 -0.296 0.000 1.040 316 T CA 1.603 63.376 62.100 -0.546 0.000 1.142 316 T CB -0.134 68.531 68.868 -0.338 0.000 0.861 316 T HN 0.401 nan 8.240 nan 0.000 0.456 317 Q N -0.705 118.913 119.800 -0.304 0.000 2.046 317 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 317 Q C 2.180 178.187 176.000 0.011 0.000 0.975 317 Q CA 1.332 57.061 55.803 -0.123 0.000 0.836 317 Q CB -0.225 28.464 28.738 -0.081 0.000 0.896 317 Q HN 0.548 nan 8.270 nan 0.000 0.428 318 Y N -0.319 119.845 120.300 -0.227 0.000 2.224 318 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 318 Y C 2.045 177.709 175.900 -0.394 0.000 1.146 318 Y CA 0.404 58.279 58.100 -0.375 0.000 1.182 318 Y CB -0.792 37.382 38.460 -0.477 0.000 0.983 318 Y HN 0.110 nan 8.280 nan 0.000 0.524 319 F N -0.331 119.477 119.950 -0.236 0.000 2.250 319 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 319 F C 2.142 177.951 175.800 0.015 0.000 1.077 319 F CA 0.426 58.346 58.000 -0.133 0.000 1.348 319 F CB -1.603 37.398 39.000 0.001 0.000 1.040 319 F HN 0.049 nan 8.300 nan 0.000 0.509 320 L N -0.934 120.433 121.223 0.240 0.000 2.362 320 L HA -0.175 4.165 4.340 -0.000 0.000 0.219 320 L C 1.768 178.731 176.870 0.156 0.000 1.134 320 L CA 0.951 55.907 54.840 0.194 0.000 0.807 320 L CB -0.716 41.448 42.059 0.176 0.000 0.927 320 L HN 0.293 nan 8.230 nan 0.000 0.447 321 H N -0.197 118.898 119.070 0.043 0.000 2.524 321 H HA 0.130 4.686 4.556 -0.000 0.000 0.280 321 H C 0.170 175.565 175.328 0.112 0.000 1.018 321 H CA -0.287 55.782 56.048 0.036 0.000 1.165 321 H CB 0.278 30.019 29.762 -0.036 0.000 1.411 321 H HN 0.495 nan 8.280 nan 0.000 0.569 322 Q N 1.579 121.542 119.800 0.271 0.000 2.304 322 Q HA 0.112 4.452 4.340 -0.000 0.000 0.260 322 Q C -0.102 175.986 176.000 0.146 0.000 0.965 322 Q CA -0.183 55.792 55.803 0.287 0.000 0.898 322 Q CB 1.191 30.111 28.738 0.305 0.000 1.196 322 Q HN 0.082 nan 8.270 nan 0.000 0.402 323 Q N 3.634 123.505 119.800 0.118 0.000 2.278 323 Q HA 0.285 4.625 4.340 -0.000 0.000 0.257 323 Q C -2.222 173.806 176.000 0.046 0.000 0.928 323 Q CA -2.003 53.838 55.803 0.063 0.000 0.932 323 Q CB 0.650 29.416 28.738 0.046 0.000 1.221 323 Q HN 0.400 nan 8.270 nan 0.000 0.434 324 P HA 0.109 nan 4.420 nan 0.000 0.273 324 P C -1.033 176.290 177.300 0.038 0.000 1.252 324 P CA -0.366 62.752 63.100 0.030 0.000 0.809 324 P CB 0.186 31.895 31.700 0.015 0.000 1.017 325 A N 0.934 123.773 122.820 0.032 0.000 2.520 325 A HA 0.169 4.489 4.320 -0.000 0.000 0.245 325 A C 0.490 178.070 177.584 -0.007 0.000 1.072 325 A CA -0.073 51.980 52.037 0.027 0.000 0.761 325 A CB -0.799 18.214 19.000 0.022 0.000 1.004 325 A HN 0.624 nan 8.150 nan 0.000 0.499 326 N N 2.026 120.710 118.700 -0.027 0.000 2.483 326 N HA 0.152 4.892 4.740 -0.000 0.000 0.267 326 N C 1.063 176.487 175.510 -0.144 0.000 0.998 326 N CA -0.074 52.932 53.050 -0.073 0.000 0.918 326 N CB 1.294 39.747 38.487 -0.055 0.000 1.215 326 N HN 0.712 nan 8.380 nan 0.000 0.500 327 C N 3.795 122.974 119.300 -0.200 0.000 2.385 327 C HA -0.137 4.323 4.460 -0.000 0.000 0.275 327 C C 2.281 177.014 174.990 -0.429 0.000 1.207 327 C CA 0.767 59.581 59.018 -0.339 0.000 1.760 327 C CB -0.811 26.568 27.740 -0.602 0.000 2.051 327 C HN 0.711 nan 8.230 nan 0.000 0.467 328 K N 0.925 121.093 120.400 -0.386 0.000 2.001 328 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 328 K C 2.225 178.772 176.600 -0.089 0.000 1.048 328 K CA 1.649 57.803 56.287 -0.223 0.000 0.932 328 K CB -0.398 32.025 32.500 -0.128 0.000 0.715 328 K HN 0.460 nan 8.250 nan 0.000 0.437 329 V N 2.004 121.861 119.914 -0.094 0.000 2.324 329 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 329 V C 2.023 178.085 176.094 -0.054 0.000 1.060 329 V CA 1.896 64.164 62.300 -0.053 0.000 1.042 329 V CB -0.460 31.332 31.823 -0.052 0.000 0.650 329 V HN 0.367 nan 8.190 nan 0.000 0.450 330 E N -0.330 119.734 120.200 -0.227 0.000 2.072 330 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 330 E C 2.460 179.069 176.600 0.016 0.000 0.985 330 E CA 1.457 57.543 56.400 -0.523 0.000 0.801 330 E CB -0.204 29.072 29.700 -0.706 0.000 0.750 330 E HN 0.500 nan 8.360 nan 0.000 0.452 331 S N 0.843 116.636 115.700 0.155 0.000 2.383 331 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 331 S C 1.849 176.619 174.600 0.284 0.000 1.026 331 S CA 0.608 59.039 58.200 0.384 0.000 0.981 331 S CB -0.099 63.414 63.200 0.522 0.000 0.818 331 S HN 0.122 nan 8.310 nan 0.000 0.472 332 L N 1.556 122.880 121.223 0.168 0.000 2.109 332 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 332 L C 2.245 179.190 176.870 0.124 0.000 1.086 332 L CA 1.561 56.473 54.840 0.121 0.000 0.760 332 L CB -0.903 41.198 42.059 0.069 0.000 0.910 332 L HN 0.228 nan 8.230 nan 0.000 0.437 333 A N -0.659 122.284 122.820 0.205 0.000 1.969 333 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 333 A C 2.210 179.920 177.584 0.211 0.000 1.169 333 A CA 1.836 54.041 52.037 0.280 0.000 0.635 333 A CB -0.480 18.882 19.000 0.603 0.000 0.810 333 A HN 0.507 nan 8.150 nan 0.000 0.445 334 M N -1.762 118.000 119.600 0.270 0.000 2.117 334 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 334 M C 2.200 178.418 176.300 -0.138 0.000 1.065 334 M CA 1.713 57.120 55.300 0.179 0.000 1.114 334 M CB -0.651 32.161 32.600 0.353 0.000 1.361 334 M HN 0.533 nan 8.290 nan 0.000 0.408 335 F N 1.973 121.536 119.950 -0.644 0.000 2.095 335 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 335 F C 1.887 177.348 175.800 -0.566 0.000 1.104 335 F CA 1.624 58.941 58.000 -1.139 0.000 1.232 335 F CB -0.527 37.859 39.000 -1.024 0.000 0.987 335 F HN -0.040 nan 8.300 nan 0.000 0.475 336 L N 0.004 120.853 121.223 -0.623 0.000 2.093 336 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 336 L C 2.809 179.414 176.870 -0.442 0.000 1.085 336 L CA 1.211 55.670 54.840 -0.635 0.000 0.755 336 L CB -1.542 40.282 42.059 -0.392 0.000 0.904 336 L HN 0.358 nan 8.230 nan 0.000 0.435 337 G N -0.658 107.996 108.800 -0.243 0.000 2.422 337 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 337 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 337 G C 1.493 176.298 174.900 -0.158 0.000 1.140 337 G CA 0.519 45.540 45.100 -0.132 0.000 0.775 337 G HN 0.382 nan 8.290 nan 0.000 0.545 338 E N -0.183 119.893 120.200 -0.207 0.000 2.107 338 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 338 E C 2.498 178.896 176.600 -0.338 0.000 0.982 338 E CA 0.154 56.419 56.400 -0.227 0.000 0.809 338 E CB -0.143 29.476 29.700 -0.135 0.000 0.756 338 E HN 0.400 nan 8.360 nan 0.000 0.459 339 L N 0.783 121.708 121.223 -0.497 0.000 2.079 339 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 339 L C 2.653 179.268 176.870 -0.425 0.000 1.081 339 L CA 1.506 56.051 54.840 -0.492 0.000 0.752 339 L CB -0.600 41.078 42.059 -0.634 0.000 0.896 339 L HN 0.272 nan 8.230 nan 0.000 0.433 340 S N -0.079 115.294 115.700 -0.544 0.000 2.442 340 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 340 S C 1.865 176.285 174.600 -0.301 0.000 1.007 340 S CA 0.771 58.519 58.200 -0.753 0.000 0.965 340 S CB -0.604 62.033 63.200 -0.939 0.000 0.773 340 S HN 0.410 nan 8.310 nan 0.000 0.504 341 L N 0.686 121.767 121.223 -0.236 0.000 2.201 341 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 341 L C 2.392 179.223 176.870 -0.064 0.000 1.105 341 L CA 0.694 55.445 54.840 -0.148 0.000 0.775 341 L CB -0.626 41.294 42.059 -0.231 0.000 0.913 341 L HN 0.313 nan 8.230 nan 0.000 0.440 342 I N -0.631 119.891 120.570 -0.080 0.000 2.353 342 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 342 I C 0.308 176.472 176.117 0.079 0.000 1.119 342 I CA 1.175 62.466 61.300 -0.014 0.000 1.417 342 I CB -0.604 37.339 38.000 -0.096 0.000 1.078 342 I HN 0.206 nan 8.210 nan 0.000 0.421 343 D N 1.598 122.080 120.400 0.138 0.000 2.485 343 D HA 0.358 4.998 4.640 -0.000 0.000 0.229 343 D C 1.168 177.584 176.300 0.193 0.000 1.101 343 D CA -0.016 54.107 54.000 0.206 0.000 0.906 343 D CB 1.793 42.774 40.800 0.302 0.000 1.019 343 D HN 0.018 nan 8.370 nan 0.000 0.516 344 A N 2.154 125.028 122.820 0.091 0.000 2.024 344 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 344 A C 1.044 178.607 177.584 -0.034 0.000 1.164 344 A CA 1.066 53.122 52.037 0.032 0.000 0.643 344 A CB 0.040 19.010 19.000 -0.051 0.000 0.806 344 A HN 0.338 nan 8.150 nan 0.000 0.451 345 D N -1.182 119.192 120.400 -0.043 0.000 2.477 345 D HA 0.317 4.957 4.640 -0.000 0.000 0.239 345 D C -1.996 174.219 176.300 -0.143 0.000 1.102 345 D CA -1.909 52.027 54.000 -0.107 0.000 0.901 345 D CB 1.326 42.066 40.800 -0.101 0.000 1.026 345 D HN 0.172 nan 8.370 nan 0.000 0.515 346 P HA 0.062 nan 4.420 nan 0.000 0.289 346 P C 0.686 177.749 177.300 -0.395 0.000 1.303 346 P CA -0.028 62.838 63.100 -0.391 0.000 0.946 346 P CB 0.332 31.787 31.700 -0.410 0.000 1.454 347 Y N -0.022 120.308 120.300 0.050 0.000 2.497 347 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 347 Y C 2.071 177.985 175.900 0.022 0.000 1.137 347 Y CA 0.458 58.626 58.100 0.113 0.000 1.285 347 Y CB -1.022 37.501 38.460 0.104 0.000 0.991 347 Y HN -0.147 nan 8.280 nan 0.000 0.556 348 L N 0.446 121.693 121.223 0.040 0.000 2.549 348 L HA -0.136 4.204 4.340 -0.000 0.000 0.229 348 L C 1.778 178.577 176.870 -0.118 0.000 1.158 348 L CA 1.241 56.078 54.840 -0.005 0.000 0.842 348 L CB -0.717 41.328 42.059 -0.023 0.000 0.952 348 L HN 0.170 nan 8.230 nan 0.000 0.452 349 K N -1.590 118.617 120.400 -0.321 0.000 2.288 349 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 349 K C -0.251 176.040 176.600 -0.515 0.000 1.048 349 K CA 0.590 56.563 56.287 -0.523 0.000 0.956 349 K CB 0.038 32.006 32.500 -0.888 0.000 0.746 349 K HN 0.124 nan 8.250 nan 0.000 0.461 350 Y N 0.647 120.943 120.300 -0.007 0.000 2.420 350 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 350 Y C 0.469 176.364 175.900 -0.008 0.000 1.094 350 Y CA -1.128 56.962 58.100 -0.017 0.000 1.126 350 Y CB 0.794 39.262 38.460 0.013 0.000 1.217 350 Y HN -0.202 nan 8.280 nan 0.000 0.462 351 L N 4.347 125.646 121.223 0.127 0.000 2.453 351 L HA 0.208 4.548 4.340 -0.000 0.000 0.261 351 L C -1.403 175.490 176.870 0.037 0.000 1.179 351 L CA -1.642 53.230 54.840 0.053 0.000 0.813 351 L CB 0.728 42.792 42.059 0.008 0.000 1.110 351 L HN 0.441 nan 8.230 nan 0.000 0.466 352 P HA -0.212 nan 4.420 nan 0.000 0.216 352 P C 1.563 178.808 177.300 -0.091 0.000 1.157 352 P CA 1.679 64.811 63.100 0.052 0.000 0.880 352 P CB 0.112 31.919 31.700 0.178 0.000 0.791 353 S N -1.666 113.774 115.700 -0.434 0.000 2.423 353 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 353 S C 1.942 176.535 174.600 -0.011 0.000 1.014 353 S CA 1.266 59.077 58.200 -0.648 0.000 0.965 353 S CB -1.567 61.029 63.200 -1.006 0.000 0.785 353 S HN -0.031 nan 8.310 nan 0.000 0.495 354 V N 1.648 121.504 119.914 -0.098 0.000 2.446 354 V HA 0.054 4.174 4.120 -0.000 0.000 0.244 354 V C 2.371 178.358 176.094 -0.179 0.000 1.039 354 V CA 1.226 63.376 62.300 -0.250 0.000 1.045 354 V CB -0.603 31.029 31.823 -0.318 0.000 0.681 354 V HN 0.448 nan 8.190 nan 0.000 0.459 355 I N 0.682 121.206 120.570 -0.077 0.000 2.226 355 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 355 I C 2.671 178.779 176.117 -0.015 0.000 1.100 355 I CA 1.462 62.722 61.300 -0.066 0.000 1.374 355 I CB -0.515 37.486 38.000 0.002 0.000 1.057 355 I HN 0.284 nan 8.210 nan 0.000 0.413 356 A N 0.861 123.719 122.820 0.063 0.000 1.908 356 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 356 A C 2.428 180.243 177.584 0.385 0.000 1.181 356 A CA 1.985 54.128 52.037 0.176 0.000 0.627 356 A CB -1.441 17.606 19.000 0.078 0.000 0.818 356 A HN 0.469 nan 8.150 nan 0.000 0.445 357 G N -0.568 108.425 108.800 0.322 0.000 2.421 357 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 357 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 357 G C 1.773 176.529 174.900 -0.240 0.000 1.171 357 G CA 1.480 46.505 45.100 -0.126 0.000 0.775 357 G HN 0.818 nan 8.290 nan 0.000 0.543 358 A N 1.134 123.821 122.820 -0.221 0.000 1.908 358 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 358 A C 2.801 180.385 177.584 0.000 0.000 1.181 358 A CA 2.371 54.307 52.037 -0.169 0.000 0.627 358 A CB -0.758 18.115 19.000 -0.211 0.000 0.818 358 A HN 0.794 nan 8.150 nan 0.000 0.445 359 A N -1.438 121.414 122.820 0.052 0.000 1.898 359 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 359 A C 2.039 179.766 177.584 0.238 0.000 1.181 359 A CA 1.523 53.615 52.037 0.092 0.000 0.620 359 A CB -0.642 18.403 19.000 0.075 0.000 0.819 359 A HN 0.666 nan 8.150 nan 0.000 0.442 360 F N 0.168 120.264 119.950 0.243 0.000 2.146 360 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 360 F C 2.173 178.167 175.800 0.324 0.000 1.096 360 F CA 2.068 60.295 58.000 0.379 0.000 1.275 360 F CB -0.627 38.735 39.000 0.604 0.000 1.008 360 F HN 0.491 nan 8.300 nan 0.000 0.480 361 H N -0.288 118.854 119.070 0.120 0.000 2.352 361 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 361 H C 2.054 177.386 175.328 0.006 0.000 1.097 361 H CA 2.323 58.388 56.048 0.029 0.000 1.311 361 H CB -0.499 29.258 29.762 -0.008 0.000 1.377 361 H HN 0.313 nan 8.280 nan 0.000 0.504 362 L N 0.238 121.450 121.223 -0.018 0.000 2.093 362 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 362 L C 2.410 179.280 176.870 0.000 0.000 1.085 362 L CA 1.780 56.614 54.840 -0.011 0.000 0.755 362 L CB -1.175 40.928 42.059 0.074 0.000 0.904 362 L HN 0.439 nan 8.230 nan 0.000 0.435 363 A N -0.988 121.816 122.820 -0.027 0.000 1.897 363 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 363 A C 2.204 179.736 177.584 -0.088 0.000 1.181 363 A CA 1.660 53.687 52.037 -0.016 0.000 0.620 363 A CB -0.845 18.182 19.000 0.046 0.000 0.821 363 A HN 0.416 nan 8.150 nan 0.000 0.443 364 L N -1.764 119.322 121.223 -0.228 0.000 2.017 364 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 364 L C 2.313 179.078 176.870 -0.175 0.000 1.073 364 L CA 2.211 56.893 54.840 -0.264 0.000 0.745 364 L CB -0.863 40.927 42.059 -0.449 0.000 0.894 364 L HN 0.505 nan 8.230 nan 0.000 0.432 365 Y N 0.032 120.137 120.300 -0.325 0.000 2.165 365 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 365 Y C 2.441 178.269 175.900 -0.120 0.000 1.155 365 Y CA 2.360 60.303 58.100 -0.262 0.000 1.164 365 Y CB -0.639 37.568 38.460 -0.422 0.000 0.978 365 Y HN 0.238 nan 8.280 nan 0.000 0.513 366 T N -0.963 113.576 114.554 -0.026 0.000 2.737 366 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 366 T C 1.962 176.618 174.700 -0.073 0.000 1.038 366 T CA 1.774 63.877 62.100 0.005 0.000 1.144 366 T CB -0.629 68.354 68.868 0.192 0.000 0.866 366 T HN 0.177 nan 8.240 nan 0.000 0.434 367 V N 1.443 121.313 119.914 -0.073 0.000 2.878 367 V HA 0.021 4.141 4.120 -0.000 0.000 0.250 367 V C 2.436 178.467 176.094 -0.104 0.000 1.075 367 V CA 1.751 64.010 62.300 -0.069 0.000 1.096 367 V CB -0.243 31.550 31.823 -0.050 0.000 0.724 367 V HN 0.757 nan 8.190 nan 0.000 0.467 368 T N -5.266 109.202 114.554 -0.144 0.000 3.046 368 T HA 0.344 4.694 4.350 -0.000 0.000 0.270 368 T C 1.479 176.073 174.700 -0.176 0.000 0.920 368 T CA 0.994 63.019 62.100 -0.126 0.000 0.874 368 T CB 0.997 69.810 68.868 -0.092 0.000 1.214 368 T HN 0.816 nan 8.240 nan 0.000 0.536 369 G N 1.685 110.300 108.800 -0.309 0.000 2.179 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 369 G C 0.004 174.777 174.900 -0.211 0.000 0.977 369 G CA 0.476 45.305 45.100 -0.451 0.000 0.641 369 G HN 0.759 nan 8.290 nan 0.000 0.533 370 Q N -0.005 119.737 119.800 -0.098 0.000 2.414 370 Q HA 0.697 5.037 4.340 -0.000 0.000 0.206 370 Q C 0.213 176.283 176.000 0.116 0.000 1.058 370 Q CA 0.145 55.962 55.803 0.023 0.000 1.025 370 Q CB 0.816 29.556 28.738 0.004 0.000 1.196 370 Q HN 0.219 nan 8.270 nan 0.000 0.586 371 S N -0.854 114.951 115.700 0.174 0.000 2.634 371 S HA 0.255 4.725 4.470 -0.000 0.000 0.296 371 S C -1.468 173.368 174.600 0.394 0.000 1.104 371 S CA -0.812 57.586 58.200 0.329 0.000 0.920 371 S CB 0.750 64.166 63.200 0.360 0.000 1.111 371 S HN 0.591 nan 8.310 nan 0.000 0.493 372 W N 5.503 127.049 121.300 0.410 0.000 2.561 372 W HA -0.016 4.644 4.660 -0.000 0.000 0.343 372 W C -2.565 174.039 176.519 0.142 0.000 1.190 372 W CA -0.529 56.949 57.345 0.222 0.000 1.232 372 W CB 0.210 29.736 29.460 0.110 0.000 1.195 372 W HN 0.345 nan 8.180 nan 0.000 0.571 373 P HA -0.026 nan 4.420 nan 0.000 0.277 373 P C 0.215 177.320 177.300 -0.325 0.000 1.240 373 P CA 0.192 63.185 63.100 -0.179 0.000 0.798 373 P CB 1.205 32.868 31.700 -0.063 0.000 0.979 374 E N 2.131 122.253 120.200 -0.129 0.000 2.160 374 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 374 E C 1.685 178.204 176.600 -0.135 0.000 0.991 374 E CA 2.260 58.597 56.400 -0.105 0.000 0.810 374 E CB -0.668 29.012 29.700 -0.033 0.000 0.742 374 E HN 0.454 nan 8.360 nan 0.000 0.466 375 S N -0.649 114.988 115.700 -0.105 0.000 2.436 375 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 375 S C 2.040 176.517 174.600 -0.204 0.000 1.014 375 S CA 0.712 58.896 58.200 -0.027 0.000 0.950 375 S CB -0.342 62.971 63.200 0.187 0.000 0.784 375 S HN 0.317 nan 8.310 nan 0.000 0.504 376 L N 0.564 121.478 121.223 -0.516 0.000 2.179 376 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 376 L C 2.438 178.929 176.870 -0.631 0.000 1.096 376 L CA 0.704 55.016 54.840 -0.881 0.000 0.779 376 L CB -0.502 40.627 42.059 -1.550 0.000 0.922 376 L HN 0.287 nan 8.230 nan 0.000 0.443 377 I N -0.287 119.966 120.570 -0.528 0.000 2.163 377 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 377 I C 2.771 178.843 176.117 -0.075 0.000 1.085 377 I CA 1.513 62.742 61.300 -0.119 0.000 1.347 377 I CB -0.283 37.700 38.000 -0.028 0.000 1.044 377 I HN 0.209 nan 8.210 nan 0.000 0.408 378 R N 0.410 120.847 120.500 -0.106 0.000 2.073 378 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 378 R C 2.383 178.629 176.300 -0.091 0.000 1.120 378 R CA 1.118 57.179 56.100 -0.064 0.000 0.967 378 R CB -0.257 30.018 30.300 -0.042 0.000 0.862 378 R HN 0.283 nan 8.270 nan 0.000 0.436 379 K N 0.473 120.779 120.400 -0.156 0.000 2.057 379 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 379 K C 1.744 178.213 176.600 -0.219 0.000 1.049 379 K CA 1.954 58.119 56.287 -0.203 0.000 0.931 379 K CB 0.059 32.364 32.500 -0.323 0.000 0.714 379 K HN 0.273 nan 8.250 nan 0.000 0.440 380 T N -4.266 110.162 114.554 -0.210 0.000 3.014 380 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 380 T C 1.243 175.747 174.700 -0.328 0.000 1.060 380 T CA 0.539 62.492 62.100 -0.246 0.000 1.040 380 T CB 0.513 69.209 68.868 -0.287 0.000 0.971 380 T HN 0.358 nan 8.240 nan 0.000 0.497 381 G N 0.949 109.673 108.800 -0.127 0.000 2.143 381 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 381 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 381 G C -0.379 174.590 174.900 0.114 0.000 0.991 381 G CA 0.141 45.227 45.100 -0.022 0.000 0.689 381 G HN 0.593 nan 8.290 nan 0.000 0.522 382 Y N 1.675 122.086 120.300 0.184 0.000 2.335 382 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 382 Y C 1.233 177.293 175.900 0.267 0.000 0.987 382 Y CA -0.988 57.207 58.100 0.158 0.000 1.140 382 Y CB 1.018 39.527 38.460 0.081 0.000 1.173 382 Y HN 0.316 nan 8.280 nan 0.000 0.486 383 T N -0.834 113.885 114.554 0.275 0.000 2.824 383 T HA 0.197 4.547 4.350 -0.000 0.000 0.277 383 T C 1.105 175.826 174.700 0.034 0.000 0.975 383 T CA -0.707 61.520 62.100 0.212 0.000 0.966 383 T CB 0.881 69.815 68.868 0.110 0.000 1.054 383 T HN 0.487 nan 8.240 nan 0.000 0.533 384 L N 0.306 121.536 121.223 0.012 0.000 2.131 384 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 384 L C 2.559 179.310 176.870 -0.198 0.000 1.092 384 L CA 1.820 56.541 54.840 -0.199 0.000 0.759 384 L CB -1.195 40.780 42.059 -0.140 0.000 0.903 384 L HN 0.893 nan 8.230 nan 0.000 0.435 385 E N -0.559 119.577 120.200 -0.106 0.000 2.028 385 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 385 E C 2.397 178.928 176.600 -0.115 0.000 0.988 385 E CA 1.562 57.905 56.400 -0.095 0.000 0.799 385 E CB -0.349 29.323 29.700 -0.047 0.000 0.755 385 E HN 0.602 nan 8.360 nan 0.000 0.447 386 S N -0.106 115.535 115.700 -0.097 0.000 2.419 386 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 386 S C 1.949 176.400 174.600 -0.247 0.000 1.019 386 S CA 1.053 59.174 58.200 -0.131 0.000 0.982 386 S CB -0.457 62.696 63.200 -0.080 0.000 0.789 386 S HN 0.321 nan 8.310 nan 0.000 0.490 387 L N 0.618 121.644 121.223 -0.328 0.000 2.492 387 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 387 L C 2.677 179.346 176.870 -0.334 0.000 1.132 387 L CA 0.638 55.227 54.840 -0.419 0.000 0.850 387 L CB -0.386 41.333 42.059 -0.568 0.000 0.966 387 L HN 0.363 nan 8.230 nan 0.000 0.454 388 K N 1.132 121.382 120.400 -0.250 0.000 2.009 388 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 388 K C -0.483 176.025 176.600 -0.155 0.000 1.049 388 K CA 1.686 57.856 56.287 -0.194 0.000 0.929 388 K CB -0.748 31.666 32.500 -0.144 0.000 0.714 388 K HN 0.128 nan 8.250 nan 0.000 0.440 389 P HA -0.194 nan 4.420 nan 0.000 0.216 389 P C 1.578 178.786 177.300 -0.154 0.000 1.153 389 P CA 1.170 64.237 63.100 -0.055 0.000 0.858 389 P CB -0.134 31.594 31.700 0.046 0.000 0.789 390 C N -1.414 117.621 119.300 -0.441 0.000 2.466 390 C HA -0.006 4.454 4.460 -0.000 0.000 0.278 390 C C 2.479 177.272 174.990 -0.329 0.000 1.288 390 C CA 0.324 58.850 59.018 -0.819 0.000 1.722 390 C CB -1.999 25.075 27.740 -1.111 0.000 2.017 390 C HN 0.070 nan 8.230 nan 0.000 0.488 391 L N 1.160 122.234 121.223 -0.248 0.000 2.131 391 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 391 L C 2.435 179.296 176.870 -0.015 0.000 1.092 391 L CA 1.944 56.712 54.840 -0.121 0.000 0.759 391 L CB -0.853 41.105 42.059 -0.168 0.000 0.903 391 L HN 0.345 nan 8.230 nan 0.000 0.435 392 M N -1.300 118.286 119.600 -0.024 0.000 2.086 392 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 392 M C 1.822 178.175 176.300 0.089 0.000 1.067 392 M CA 1.471 56.802 55.300 0.052 0.000 1.116 392 M CB -1.189 31.424 32.600 0.022 0.000 1.348 392 M HN 0.191 nan 8.290 nan 0.000 0.407 393 D N 0.840 121.269 120.400 0.048 0.000 2.104 393 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 393 D C 2.091 178.514 176.300 0.204 0.000 0.994 393 D CA 1.106 55.150 54.000 0.073 0.000 0.830 393 D CB -0.348 40.439 40.800 -0.022 0.000 0.959 393 D HN 0.196 nan 8.370 nan 0.000 0.452 394 L N 0.363 121.717 121.223 0.217 0.000 2.093 394 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 394 L C 2.217 179.230 176.870 0.238 0.000 1.085 394 L CA 1.577 56.549 54.840 0.219 0.000 0.755 394 L CB -0.546 41.558 42.059 0.076 0.000 0.904 394 L HN 0.045 nan 8.230 nan 0.000 0.435 395 H N -0.902 118.240 119.070 0.119 0.000 2.319 395 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 395 H C 2.131 177.545 175.328 0.142 0.000 1.092 395 H CA 1.910 58.049 56.048 0.151 0.000 1.302 395 H CB 0.094 29.909 29.762 0.088 0.000 1.373 395 H HN 0.324 nan 8.280 nan 0.000 0.497 396 Q N -0.338 119.502 119.800 0.067 0.000 2.061 396 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 396 Q C 2.430 178.472 176.000 0.070 0.000 0.984 396 Q CA 1.967 57.763 55.803 -0.012 0.000 0.846 396 Q CB -0.880 27.869 28.738 0.018 0.000 0.902 396 Q HN 0.516 nan 8.270 nan 0.000 0.421 397 T N 0.993 115.641 114.554 0.157 0.000 2.720 397 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 397 T C 1.560 176.367 174.700 0.177 0.000 1.037 397 T CA 1.313 63.515 62.100 0.169 0.000 1.144 397 T CB -0.410 68.575 68.868 0.194 0.000 0.864 397 T HN 0.247 nan 8.240 nan 0.000 0.444 398 Y N 1.965 122.284 120.300 0.031 0.000 2.145 398 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 398 Y C 2.046 177.982 175.900 0.060 0.000 1.145 398 Y CA 0.698 58.832 58.100 0.056 0.000 1.148 398 Y CB -0.975 37.555 38.460 0.116 0.000 0.981 398 Y HN 0.162 nan 8.280 nan 0.000 0.507 399 L N -0.010 121.229 121.223 0.027 0.000 2.079 399 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 399 L C 2.126 178.991 176.870 -0.008 0.000 1.081 399 L CA 1.822 56.597 54.840 -0.107 0.000 0.752 399 L CB -0.465 41.477 42.059 -0.195 0.000 0.896 399 L HN 0.053 nan 8.230 nan 0.000 0.433 400 K N -0.353 120.077 120.400 0.049 0.000 2.417 400 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 400 K C 1.959 178.643 176.600 0.140 0.000 1.023 400 K CA 0.385 56.719 56.287 0.079 0.000 1.122 400 K CB 0.222 32.767 32.500 0.074 0.000 0.850 400 K HN 0.213 nan 8.250 nan 0.000 0.521 401 A N 2.573 125.494 122.820 0.169 0.000 1.917 401 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 401 A C -0.625 177.068 177.584 0.183 0.000 1.182 401 A CA 1.271 53.421 52.037 0.189 0.000 0.633 401 A CB -1.253 17.905 19.000 0.263 0.000 0.819 401 A HN 0.153 nan 8.150 nan 0.000 0.448 402 P HA -0.117 nan 4.420 nan 0.000 0.222 402 P C 0.735 178.101 177.300 0.109 0.000 1.147 402 P CA 1.089 64.262 63.100 0.121 0.000 0.790 402 P CB 0.045 31.799 31.700 0.090 0.000 0.780 403 Q N -2.602 117.264 119.800 0.110 0.000 2.282 403 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 403 Q C 0.736 176.802 176.000 0.110 0.000 0.878 403 Q CA 0.080 55.937 55.803 0.089 0.000 0.944 403 Q CB -1.098 27.671 28.738 0.051 0.000 1.100 403 Q HN 0.424 nan 8.270 nan 0.000 0.509 404 H N 0.938 120.040 119.070 0.053 0.000 2.852 404 H HA 0.187 4.743 4.556 -0.000 0.000 0.362 404 H C 0.895 176.252 175.328 0.048 0.000 1.122 404 H CA 0.860 56.937 56.048 0.049 0.000 1.419 404 H CB 1.132 30.928 29.762 0.056 0.000 1.401 404 H HN 0.155 nan 8.280 nan 0.000 0.609 405 A N 4.238 127.056 122.820 -0.004 0.000 2.019 405 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 405 A C 0.918 178.643 177.584 0.235 0.000 1.164 405 A CA 1.052 53.151 52.037 0.102 0.000 0.644 405 A CB -0.011 18.995 19.000 0.011 0.000 0.805 405 A HN 0.672 nan 8.150 nan 0.000 0.449 406 Q N -0.455 119.642 119.800 0.494 0.000 2.290 406 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 406 Q C 0.055 176.143 176.000 0.147 0.000 0.941 406 Q CA -0.025 55.929 55.803 0.253 0.000 0.912 406 Q CB 1.488 30.339 28.738 0.188 0.000 1.244 406 Q HN 0.330 nan 8.270 nan 0.000 0.441 407 Q N 0.523 120.395 119.800 0.120 0.000 2.103 407 Q HA 0.195 4.535 4.340 -0.000 0.000 0.219 407 Q C 0.455 176.522 176.000 0.112 0.000 0.784 407 Q CA 0.077 55.948 55.803 0.113 0.000 1.014 407 Q CB 1.011 29.818 28.738 0.115 0.000 1.183 407 Q HN 0.565 nan 8.270 nan 0.000 0.469 408 S N 0.716 116.477 115.700 0.103 0.000 2.419 408 S HA -0.023 4.447 4.470 -0.000 0.000 0.233 408 S C 1.903 176.586 174.600 0.138 0.000 1.016 408 S CA 0.812 59.077 58.200 0.107 0.000 0.974 408 S CB 0.042 63.298 63.200 0.094 0.000 0.786 408 S HN 0.331 nan 8.310 nan 0.000 0.492 409 I N 1.133 121.789 120.570 0.143 0.000 2.286 409 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 409 I C 2.644 178.990 176.117 0.381 0.000 1.104 409 I CA 0.923 62.368 61.300 0.240 0.000 1.397 409 I CB -0.248 37.814 38.000 0.104 0.000 1.072 409 I HN 0.144 nan 8.210 nan 0.000 0.417 410 R N 0.674 121.376 120.500 0.337 0.000 2.091 410 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 410 R C 2.228 178.642 176.300 0.190 0.000 1.136 410 R CA 1.287 57.572 56.100 0.308 0.000 0.959 410 R CB -0.293 30.152 30.300 0.241 0.000 0.856 410 R HN 0.353 nan 8.270 nan 0.000 0.437 411 E N 0.888 121.184 120.200 0.159 0.000 2.058 411 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 411 E C 1.836 178.505 176.600 0.114 0.000 0.997 411 E CA 1.228 57.696 56.400 0.114 0.000 0.801 411 E CB -0.223 29.532 29.700 0.091 0.000 0.746 411 E HN 0.359 nan 8.360 nan 0.000 0.450 412 K N 0.176 120.663 120.400 0.145 0.000 2.097 412 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 412 K C 1.460 178.094 176.600 0.057 0.000 1.049 412 K CA 1.148 57.493 56.287 0.097 0.000 0.933 412 K CB -0.230 32.326 32.500 0.093 0.000 0.717 412 K HN 0.085 nan 8.250 nan 0.000 0.442 413 Y N 1.170 121.493 120.300 0.040 0.000 2.477 413 Y HA 0.111 4.661 4.550 -0.000 0.000 0.303 413 Y C 1.439 177.331 175.900 -0.014 0.000 1.202 413 Y CA 0.332 58.414 58.100 -0.030 0.000 1.282 413 Y CB 0.349 38.651 38.460 -0.263 0.000 1.071 413 Y HN 0.059 nan 8.280 nan 0.000 0.510 414 K N -0.103 120.352 120.400 0.091 0.000 2.228 414 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 414 K C 1.007 177.633 176.600 0.043 0.000 1.051 414 K CA 0.140 56.458 56.287 0.050 0.000 0.960 414 K CB 0.005 32.528 32.500 0.038 0.000 0.743 414 K HN 0.147 nan 8.250 nan 0.000 0.458 415 N N 0.757 119.484 118.700 0.045 0.000 2.344 415 N HA -0.091 4.649 4.740 -0.000 0.000 0.236 415 N C 0.801 176.275 175.510 -0.059 0.000 1.279 415 N CA 0.608 53.649 53.050 -0.015 0.000 0.882 415 N CB 1.093 39.554 38.487 -0.044 0.000 1.110 415 N HN 0.078 nan 8.380 nan 0.000 0.436 416 S N 2.060 117.691 115.700 -0.115 0.000 2.453 416 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 416 S C 1.671 176.078 174.600 -0.322 0.000 1.005 416 S CA 0.740 58.840 58.200 -0.165 0.000 0.949 416 S CB -0.081 63.046 63.200 -0.122 0.000 0.774 416 S HN 0.740 nan 8.310 nan 0.000 0.510 417 K N 0.221 120.401 120.400 -0.366 0.000 2.152 417 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 417 K C 0.453 176.628 176.600 -0.709 0.000 1.048 417 K CA 1.269 57.220 56.287 -0.559 0.000 0.933 417 K CB -0.199 31.869 32.500 -0.720 0.000 0.721 417 K HN 0.524 nan 8.250 nan 0.000 0.447 418 Y N -0.023 120.124 120.300 -0.256 0.000 2.607 418 Y HA 0.160 4.710 4.550 -0.000 0.000 0.266 418 Y C -0.465 175.447 175.900 0.021 0.000 1.178 418 Y CA -0.190 57.858 58.100 -0.088 0.000 1.226 418 Y CB -0.120 38.289 38.460 -0.085 0.000 1.144 418 Y HN 0.225 nan 8.280 nan 0.000 0.528 419 H N -1.865 117.259 119.070 0.089 0.000 2.958 419 H HA -0.184 4.372 4.556 -0.000 0.000 0.274 419 H C 1.782 177.145 175.328 0.059 0.000 1.184 419 H CA 0.636 56.721 56.048 0.060 0.000 1.143 419 H CB -1.521 28.279 29.762 0.063 0.000 1.297 419 H HN 0.489 nan 8.280 nan 0.000 0.356 420 G N -0.094 108.768 108.800 0.103 0.000 2.337 420 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.290 420 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.290 420 G C 1.386 176.318 174.900 0.053 0.000 1.003 420 G CA 1.306 46.448 45.100 0.070 0.000 0.825 420 G HN 1.180 nan 8.290 nan 0.000 0.509 421 V N -1.500 118.462 119.914 0.081 0.000 2.546 421 V HA -0.193 3.927 4.120 -0.000 0.000 0.254 421 V C 2.763 178.736 176.094 -0.201 0.000 1.076 421 V CA 2.769 65.065 62.300 -0.007 0.000 1.087 421 V CB -1.019 30.819 31.823 0.025 0.000 0.674 421 V HN 1.264 nan 8.190 nan 0.000 0.470 422 S N 0.487 115.952 115.700 -0.392 0.000 2.547 422 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 422 S C 1.685 176.191 174.600 -0.156 0.000 0.980 422 S CA 1.538 59.374 58.200 -0.607 0.000 0.941 422 S CB -0.762 62.024 63.200 -0.690 0.000 0.763 422 S HN 0.669 nan 8.310 nan 0.000 0.532 423 L N 0.292 121.477 121.223 -0.063 0.000 2.375 423 L HA 0.291 4.631 4.340 -0.000 0.000 0.215 423 L C 0.867 177.749 176.870 0.020 0.000 1.108 423 L CA -0.016 54.823 54.840 -0.003 0.000 0.830 423 L CB -0.544 41.520 42.059 0.007 0.000 0.959 423 L HN 0.247 nan 8.230 nan 0.000 0.457 424 L N 0.723 121.965 121.223 0.032 0.000 2.516 424 L HA -0.078 4.262 4.340 -0.000 0.000 0.288 424 L C 0.049 176.954 176.870 0.058 0.000 1.246 424 L CA 0.293 55.168 54.840 0.059 0.000 0.844 424 L CB -0.097 42.019 42.059 0.096 0.000 1.106 424 L HN 0.210 nan 8.230 nan 0.000 0.509 425 N N 2.193 120.901 118.700 0.014 0.000 2.455 425 N HA 0.299 5.039 4.740 -0.000 0.000 0.280 425 N C -2.397 173.042 175.510 -0.118 0.000 1.055 425 N CA -1.203 51.815 53.050 -0.052 0.000 0.961 425 N CB 0.612 39.076 38.487 -0.039 0.000 1.121 425 N HN 0.422 nan 8.380 nan 0.000 0.476 426 P HA 0.144 nan 4.420 nan 0.000 0.271 426 P C -2.530 174.693 177.300 -0.128 0.000 1.218 426 P CA -1.029 61.734 63.100 -0.561 0.000 0.780 426 P CB -0.137 30.867 31.700 -1.161 0.000 0.901 427 P HA 0.016 nan 4.420 nan 0.000 0.269 427 P C 0.741 178.161 177.300 0.200 0.000 1.215 427 P CA 0.066 63.250 63.100 0.140 0.000 0.780 427 P CB 0.879 32.722 31.700 0.239 0.000 0.898 428 E N 1.223 121.512 120.200 0.148 0.000 2.112 428 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 428 E C 0.242 176.985 176.600 0.238 0.000 0.979 428 E CA 0.525 57.008 56.400 0.139 0.000 0.814 428 E CB -0.177 29.565 29.700 0.070 0.000 0.762 428 E HN 0.545 nan 8.360 nan 0.000 0.460 429 T N -2.497 112.172 114.554 0.191 0.000 2.896 429 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 429 T C 0.464 175.158 174.700 -0.009 0.000 1.108 429 T CA -0.926 61.258 62.100 0.139 0.000 1.004 429 T CB 1.540 70.461 68.868 0.087 0.000 1.159 429 T HN 0.107 nan 8.240 nan 0.000 0.499 430 L N 0.485 121.599 121.223 -0.182 0.000 2.585 430 L HA 0.319 4.659 4.340 -0.000 0.000 0.226 430 L C 0.469 177.161 176.870 -0.297 0.000 1.113 430 L CA -0.171 54.446 54.840 -0.370 0.000 0.876 430 L CB -0.664 41.127 42.059 -0.447 0.000 1.072 430 L HN 0.878 nan 8.230 nan 0.000 0.468 431 N N 0.648 119.279 118.700 -0.114 0.000 2.725 431 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 431 N C -0.533 174.927 175.510 -0.085 0.000 1.031 431 N CA 0.313 53.328 53.050 -0.057 0.000 0.720 431 N CB -1.025 37.467 38.487 0.009 0.000 0.930 431 N HN 0.252 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.165 121.223 -0.097 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 432 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502