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 2c6t_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.015 176.094 -0.132 0.000 1.182 175 V CA 0.000 62.158 62.300 -0.237 0.000 1.235 175 V CB 0.000 31.622 31.823 -0.335 0.000 1.184 176 P HA 0.442 nan 4.420 nan 0.000 0.274 176 P C 0.489 177.826 177.300 0.062 0.000 1.246 176 P CA -0.237 62.874 63.100 0.018 0.000 0.795 176 P CB 1.097 32.834 31.700 0.061 0.000 1.006 177 D N -0.514 119.897 120.400 0.018 0.000 2.158 177 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 177 D C 0.611 176.760 176.300 -0.252 0.000 0.995 177 D CA 1.742 55.646 54.000 -0.161 0.000 0.846 177 D CB -0.135 40.488 40.800 -0.296 0.000 0.941 177 D HN 0.474 nan 8.370 nan 0.000 0.456 178 Y N -0.468 119.889 120.300 0.095 0.000 2.696 178 Y HA 0.072 4.622 4.550 -0.000 0.000 0.260 178 Y C 1.781 177.725 175.900 0.074 0.000 1.165 178 Y CA -0.509 57.630 58.100 0.065 0.000 1.189 178 Y CB -0.170 38.309 38.460 0.032 0.000 1.180 178 Y HN 0.141 nan 8.280 nan 0.000 0.538 179 H N -0.558 118.592 119.070 0.132 0.000 2.387 179 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 179 H C 1.312 176.731 175.328 0.151 0.000 1.090 179 H CA 1.941 58.064 56.048 0.126 0.000 1.332 179 H CB 0.225 30.041 29.762 0.090 0.000 1.386 179 H HN 0.293 nan 8.280 nan 0.000 0.516 180 E N 0.807 120.602 120.200 -0.675 0.000 2.107 180 E HA -0.089 4.260 4.350 -0.000 0.000 0.191 180 E C 1.875 178.454 176.600 -0.035 0.000 0.982 180 E CA 1.096 57.259 56.400 -0.394 0.000 0.809 180 E CB -0.140 29.348 29.700 -0.352 0.000 0.756 180 E HN 0.466 nan 8.360 nan 0.000 0.459 181 D N -0.320 120.095 120.400 0.025 0.000 2.117 181 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 181 D C 1.997 178.373 176.300 0.127 0.000 0.982 181 D CA 0.851 54.909 54.000 0.096 0.000 0.828 181 D CB -0.139 40.750 40.800 0.149 0.000 0.967 181 D HN 0.250 nan 8.370 nan 0.000 0.464 182 I N 0.181 120.833 120.570 0.138 0.000 2.226 182 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 182 I C 2.383 178.584 176.117 0.141 0.000 1.100 182 I CA 1.036 62.426 61.300 0.150 0.000 1.374 182 I CB -0.272 37.804 38.000 0.127 0.000 1.057 182 I HN 0.067 nan 8.210 nan 0.000 0.413 183 H N 0.886 119.984 119.070 0.046 0.000 2.319 183 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 183 H C 2.213 177.610 175.328 0.116 0.000 1.092 183 H CA 2.449 58.534 56.048 0.063 0.000 1.302 183 H CB -0.229 29.577 29.762 0.074 0.000 1.373 183 H HN 0.134 nan 8.280 nan 0.000 0.497 184 T N -0.266 114.328 114.554 0.066 0.000 2.746 184 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 184 T C 1.593 176.325 174.700 0.055 0.000 1.039 184 T CA 1.471 63.587 62.100 0.027 0.000 1.142 184 T CB -0.691 68.231 68.868 0.089 0.000 0.866 184 T HN 0.448 nan 8.240 nan 0.000 0.444 185 Y N 1.822 122.109 120.300 -0.022 0.000 2.181 185 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 185 Y C 1.963 177.852 175.900 -0.019 0.000 1.146 185 Y CA 0.899 58.990 58.100 -0.015 0.000 1.164 185 Y CB -0.612 37.841 38.460 -0.012 0.000 0.982 185 Y HN 0.131 nan 8.280 nan 0.000 0.515 186 L N -0.323 120.817 121.223 -0.137 0.000 2.083 186 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 186 L C 2.609 179.467 176.870 -0.020 0.000 1.083 186 L CA 1.206 55.911 54.840 -0.225 0.000 0.752 186 L CB -0.519 41.304 42.059 -0.393 0.000 0.899 186 L HN 0.109 nan 8.230 nan 0.000 0.433 187 R N 0.217 120.727 120.500 0.017 0.000 2.115 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 187 R C 2.038 178.329 176.300 -0.014 0.000 1.111 187 R CA 1.070 57.191 56.100 0.034 0.000 0.976 187 R CB -0.302 29.942 30.300 -0.093 0.000 0.870 187 R HN 0.486 nan 8.270 nan 0.000 0.445 188 E N -0.335 119.827 120.200 -0.063 0.000 2.072 188 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 188 E C 1.838 178.367 176.600 -0.117 0.000 0.982 188 E CA 0.951 57.311 56.400 -0.068 0.000 0.803 188 E CB 0.087 29.767 29.700 -0.033 0.000 0.755 188 E HN 0.061 nan 8.360 nan 0.000 0.453 189 M N 0.499 119.952 119.600 -0.246 0.000 2.349 189 M HA -0.076 4.404 4.480 -0.000 0.000 0.266 189 M C 1.977 178.226 176.300 -0.085 0.000 1.076 189 M CA 1.148 56.311 55.300 -0.228 0.000 1.126 189 M CB -0.727 31.619 32.600 -0.423 0.000 1.392 189 M HN 0.167 nan 8.290 nan 0.000 0.440 190 E N 0.146 120.335 120.200 -0.017 0.000 2.268 190 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 190 E C 1.619 178.237 176.600 0.030 0.000 0.995 190 E CA 1.128 57.559 56.400 0.051 0.000 0.836 190 E CB -0.389 29.398 29.700 0.146 0.000 0.763 190 E HN 0.275 nan 8.360 nan 0.000 0.491 191 V N 0.854 120.775 119.914 0.011 0.000 2.788 191 V HA -0.079 4.041 4.120 -0.000 0.000 0.251 191 V C 2.003 178.100 176.094 0.005 0.000 1.068 191 V CA 1.497 63.803 62.300 0.011 0.000 1.090 191 V CB -0.242 31.587 31.823 0.010 0.000 0.710 191 V HN 0.172 nan 8.190 nan 0.000 0.467 192 K N -1.132 119.264 120.400 -0.006 0.000 2.361 192 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 192 K C 1.479 178.078 176.600 -0.001 0.000 1.039 192 K CA 0.602 56.885 56.287 -0.006 0.000 1.001 192 K CB 0.076 32.567 32.500 -0.015 0.000 0.795 192 K HN 0.407 nan 8.250 nan 0.000 0.495 193 C N 1.683 120.985 119.300 0.004 0.000 2.974 193 C HA 0.122 4.581 4.460 -0.000 0.000 0.282 193 C C 0.159 175.168 174.990 0.031 0.000 1.292 193 C CA -0.738 58.289 59.018 0.016 0.000 1.710 193 C CB -1.035 26.714 27.740 0.015 0.000 2.036 193 C HN 0.330 nan 8.230 nan 0.000 0.629 194 K N 2.502 122.920 120.400 0.030 0.000 2.326 194 K HA 0.435 4.755 4.320 -0.000 0.000 0.275 194 K C -2.482 174.142 176.600 0.040 0.000 1.018 194 K CA -0.520 55.791 56.287 0.040 0.000 0.962 194 K CB 0.102 32.622 32.500 0.034 0.000 0.953 194 K HN 0.047 nan 8.250 nan 0.000 0.475 195 P HA 0.084 nan 4.420 nan 0.000 0.276 195 P C -0.966 176.392 177.300 0.097 0.000 1.261 195 P CA -0.618 62.524 63.100 0.070 0.000 0.800 195 P CB 0.561 32.335 31.700 0.123 0.000 1.066 196 K N 0.429 120.901 120.400 0.120 0.000 2.379 196 K HA 0.091 4.411 4.320 -0.000 0.000 0.284 196 K C 1.475 178.165 176.600 0.149 0.000 1.044 196 K CA -0.225 56.133 56.287 0.118 0.000 0.974 196 K CB 0.578 33.143 32.500 0.109 0.000 0.962 196 K HN 0.138 nan 8.250 nan 0.000 0.474 197 V N 2.300 122.241 119.914 0.046 0.000 2.282 197 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 197 V C 1.555 177.606 176.094 -0.071 0.000 1.057 197 V CA 2.191 64.479 62.300 -0.020 0.000 1.032 197 V CB -0.567 31.219 31.823 -0.062 0.000 0.645 197 V HN 0.974 nan 8.190 nan 0.000 0.447 198 G N -1.032 107.736 108.800 -0.053 0.000 4.125 198 G HA2 0.236 4.196 3.960 -0.000 0.000 0.301 198 G HA3 0.236 4.196 3.960 -0.000 0.000 0.301 198 G C 0.694 175.553 174.900 -0.068 0.000 1.273 198 G CA 0.188 45.228 45.100 -0.099 0.000 1.095 198 G HN 0.629 nan 8.290 nan 0.000 0.582 199 Y N -0.955 119.332 120.300 -0.021 0.000 2.224 199 Y HA -0.055 4.495 4.550 -0.000 0.000 0.289 199 Y C 2.209 178.102 175.900 -0.012 0.000 1.146 199 Y CA 1.217 59.306 58.100 -0.017 0.000 1.182 199 Y CB -0.316 38.135 38.460 -0.014 0.000 0.983 199 Y HN 0.244 nan 8.280 nan 0.000 0.524 200 M N 1.431 120.805 119.600 -0.377 0.000 2.279 200 M HA -0.095 4.384 4.480 -0.000 0.000 0.264 200 M C 2.158 178.421 176.300 -0.062 0.000 1.062 200 M CA 1.475 56.649 55.300 -0.210 0.000 1.099 200 M CB -0.627 31.758 32.600 -0.359 0.000 1.394 200 M HN 0.389 nan 8.290 nan 0.000 0.426 201 K N 0.059 120.415 120.400 -0.073 0.000 2.283 201 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 201 K C 0.701 177.297 176.600 -0.006 0.000 1.048 201 K CA 0.965 57.228 56.287 -0.040 0.000 0.948 201 K CB 0.096 32.566 32.500 -0.050 0.000 0.742 201 K HN 0.352 nan 8.250 nan 0.000 0.458 202 K N 0.577 120.989 120.400 0.020 0.000 2.397 202 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 202 K C -0.124 176.502 176.600 0.044 0.000 1.022 202 K CA -0.067 56.237 56.287 0.028 0.000 1.141 202 K CB 0.729 33.245 32.500 0.026 0.000 0.857 202 K HN 0.049 nan 8.250 nan 0.000 0.514 203 Q N 2.393 122.229 119.800 0.061 0.000 2.337 203 Q HA 0.125 4.465 4.340 -0.000 0.000 0.255 203 Q C -1.624 174.401 176.000 0.042 0.000 0.997 203 Q CA -1.505 54.340 55.803 0.069 0.000 0.925 203 Q CB 1.424 30.232 28.738 0.118 0.000 1.212 203 Q HN 0.047 nan 8.270 nan 0.000 0.436 204 P HA -0.087 nan 4.420 nan 0.000 0.222 204 P C 0.373 177.686 177.300 0.022 0.000 1.153 204 P CA 0.955 64.067 63.100 0.021 0.000 0.798 204 P CB 0.684 32.394 31.700 0.016 0.000 0.796 205 D N -0.417 120.002 120.400 0.031 0.000 2.455 205 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 205 D C 0.994 177.315 176.300 0.036 0.000 1.070 205 D CA 0.001 54.019 54.000 0.030 0.000 0.881 205 D CB 0.230 41.049 40.800 0.032 0.000 1.087 205 D HN 0.193 nan 8.370 nan 0.000 0.498 206 I N -0.933 119.667 120.570 0.050 0.000 2.822 206 I HA 0.623 4.793 4.170 -0.000 0.000 0.312 206 I C 0.016 176.162 176.117 0.049 0.000 1.011 206 I CA -0.714 60.621 61.300 0.057 0.000 1.105 206 I CB 2.037 40.087 38.000 0.084 0.000 1.291 206 I HN -0.158 nan 8.210 nan 0.000 0.474 207 T N -0.960 113.620 114.554 0.043 0.000 2.907 207 T HA 0.377 4.727 4.350 -0.000 0.000 0.290 207 T C 0.539 175.254 174.700 0.026 0.000 1.066 207 T CA -0.811 61.303 62.100 0.023 0.000 1.012 207 T CB 1.346 70.221 68.868 0.012 0.000 1.184 207 T HN 0.594 nan 8.240 nan 0.000 0.522 208 N N 0.630 119.329 118.700 -0.003 0.000 2.205 208 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 208 N C 1.948 177.481 175.510 0.038 0.000 1.015 208 N CA 1.501 54.553 53.050 0.003 0.000 0.862 208 N CB -0.527 37.945 38.487 -0.025 0.000 0.986 208 N HN 0.657 nan 8.380 nan 0.000 0.429 209 S N 0.241 115.960 115.700 0.031 0.000 2.371 209 S HA 0.031 4.500 4.470 -0.000 0.000 0.224 209 S C 1.920 176.554 174.600 0.057 0.000 1.029 209 S CA 0.661 58.886 58.200 0.041 0.000 0.978 209 S CB 0.008 63.220 63.200 0.020 0.000 0.833 209 S HN 0.212 nan 8.310 nan 0.000 0.466 210 M N 0.668 120.299 119.600 0.052 0.000 2.175 210 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 210 M C 2.494 178.844 176.300 0.082 0.000 1.063 210 M CA 1.319 56.655 55.300 0.059 0.000 1.119 210 M CB -0.394 32.237 32.600 0.052 0.000 1.377 210 M HN 0.307 nan 8.290 nan 0.000 0.415 211 R N 0.772 121.326 120.500 0.091 0.000 2.081 211 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 211 R C 2.189 178.555 176.300 0.110 0.000 1.131 211 R CA 1.642 57.809 56.100 0.111 0.000 0.960 211 R CB -0.262 30.109 30.300 0.118 0.000 0.856 211 R HN 0.356 nan 8.270 nan 0.000 0.436 212 A N 1.284 124.168 122.820 0.106 0.000 1.883 212 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 212 A C 2.164 179.825 177.584 0.127 0.000 1.186 212 A CA 1.644 53.754 52.037 0.121 0.000 0.624 212 A CB -0.590 18.510 19.000 0.166 0.000 0.822 212 A HN 0.373 nan 8.150 nan 0.000 0.444 213 I N -0.911 119.732 120.570 0.121 0.000 2.194 213 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 213 I C 2.459 178.680 176.117 0.174 0.000 1.093 213 I CA 1.515 62.891 61.300 0.126 0.000 1.355 213 I CB -0.302 37.748 38.000 0.084 0.000 1.046 213 I HN 0.439 nan 8.210 nan 0.000 0.413 214 L N 0.208 121.531 121.223 0.168 0.000 2.027 214 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 214 L C 2.387 179.418 176.870 0.267 0.000 1.074 214 L CA 1.720 56.703 54.840 0.239 0.000 0.745 214 L CB -0.378 41.791 42.059 0.182 0.000 0.898 214 L HN -0.035 nan 8.230 nan 0.000 0.433 215 V N 0.125 120.136 119.914 0.163 0.000 2.343 215 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 215 V C 2.438 178.588 176.094 0.093 0.000 1.051 215 V CA 2.059 64.418 62.300 0.099 0.000 1.036 215 V CB -0.886 30.963 31.823 0.045 0.000 0.654 215 V HN 0.623 nan 8.190 nan 0.000 0.451 216 D N -1.161 119.310 120.400 0.118 0.000 2.117 216 D HA -0.266 4.374 4.640 -0.000 0.000 0.197 216 D C 2.024 178.426 176.300 0.171 0.000 0.987 216 D CA 1.706 55.774 54.000 0.114 0.000 0.829 216 D CB -0.057 40.815 40.800 0.120 0.000 0.961 216 D HN 0.596 nan 8.370 nan 0.000 0.460 217 W N 1.655 122.986 121.300 0.051 0.000 2.358 217 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 217 W C 2.164 178.727 176.519 0.073 0.000 1.208 217 W CA 1.048 58.430 57.345 0.062 0.000 1.274 217 W CB -0.616 28.884 29.460 0.067 0.000 1.138 217 W HN -0.034 nan 8.180 nan 0.000 0.515 218 L N -0.242 120.935 121.223 -0.076 0.000 2.141 218 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 218 L C 2.276 179.039 176.870 -0.178 0.000 1.094 218 L CA 0.946 55.629 54.840 -0.262 0.000 0.763 218 L CB -1.056 40.962 42.059 -0.068 0.000 0.908 218 L HN -0.148 nan 8.230 nan 0.000 0.437 219 V N -0.145 119.722 119.914 -0.077 0.000 2.343 219 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 219 V C 2.365 178.426 176.094 -0.055 0.000 1.051 219 V CA 1.805 64.081 62.300 -0.041 0.000 1.036 219 V CB -0.419 31.405 31.823 0.003 0.000 0.654 219 V HN 0.454 nan 8.190 nan 0.000 0.451 220 E N -0.246 119.909 120.200 -0.075 0.000 2.085 220 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 220 E C 2.233 178.757 176.600 -0.127 0.000 0.994 220 E CA 1.693 58.050 56.400 -0.071 0.000 0.801 220 E CB -0.189 29.500 29.700 -0.018 0.000 0.743 220 E HN 0.460 nan 8.360 nan 0.000 0.453 221 V N 0.389 120.129 119.914 -0.289 0.000 2.343 221 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 221 V C 2.304 178.382 176.094 -0.027 0.000 1.051 221 V CA 1.959 64.122 62.300 -0.228 0.000 1.036 221 V CB -0.879 30.639 31.823 -0.508 0.000 0.654 221 V HN 0.423 nan 8.190 nan 0.000 0.451 222 G N -0.720 108.051 108.800 -0.048 0.000 2.422 222 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 222 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 222 G C 1.500 176.426 174.900 0.042 0.000 1.146 222 G CA 0.531 45.646 45.100 0.025 0.000 0.769 222 G HN 0.456 nan 8.290 nan 0.000 0.547 223 E N 0.490 120.698 120.200 0.013 0.000 2.051 223 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 223 E C 2.346 178.935 176.600 -0.018 0.000 0.991 223 E CA 1.388 57.794 56.400 0.009 0.000 0.799 223 E CB -0.186 29.516 29.700 0.002 0.000 0.748 223 E HN 0.640 nan 8.360 nan 0.000 0.449 224 E N -0.165 120.009 120.200 -0.044 0.000 2.106 224 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 224 E C 0.963 177.386 176.600 -0.295 0.000 0.984 224 E CA 1.090 57.391 56.400 -0.166 0.000 0.806 224 E CB -0.180 29.409 29.700 -0.185 0.000 0.750 224 E HN 0.269 nan 8.360 nan 0.000 0.458 225 Y N 0.181 120.441 120.300 -0.066 0.000 2.571 225 Y HA 0.340 4.890 4.550 -0.000 0.000 0.275 225 Y C -0.198 175.686 175.900 -0.026 0.000 1.179 225 Y CA -0.155 57.906 58.100 -0.065 0.000 1.242 225 Y CB 0.323 38.710 38.460 -0.121 0.000 1.126 225 Y HN -0.115 nan 8.280 nan 0.000 0.524 226 K N 0.402 120.845 120.400 0.072 0.000 3.035 226 K HA -0.207 4.113 4.320 -0.000 0.000 0.262 226 K C -0.688 175.968 176.600 0.093 0.000 1.024 226 K CA 0.273 56.597 56.287 0.062 0.000 0.748 226 K CB -1.768 30.756 32.500 0.041 0.000 1.247 226 K HN 0.368 nan 8.250 nan 0.000 0.482 227 L N 1.181 122.468 121.223 0.106 0.000 2.417 227 L HA 0.123 4.463 4.340 -0.000 0.000 0.268 227 L C 1.264 178.194 176.870 0.100 0.000 1.158 227 L CA -0.706 54.199 54.840 0.108 0.000 0.819 227 L CB 0.476 42.600 42.059 0.109 0.000 1.112 227 L HN 0.144 nan 8.230 nan 0.000 0.458 228 Q N 1.619 121.479 119.800 0.099 0.000 2.395 228 Q HA -0.013 4.327 4.340 -0.000 0.000 0.271 228 Q C 0.676 176.747 176.000 0.119 0.000 1.026 228 Q CA 0.058 55.922 55.803 0.102 0.000 0.900 228 Q CB 0.420 29.210 28.738 0.088 0.000 1.266 228 Q HN 0.483 nan 8.270 nan 0.000 0.430 229 N N 1.679 120.465 118.700 0.143 0.000 2.223 229 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 229 N C 1.389 177.022 175.510 0.204 0.000 1.016 229 N CA 0.824 53.986 53.050 0.187 0.000 0.863 229 N CB 0.092 38.712 38.487 0.220 0.000 0.983 229 N HN 0.537 nan 8.380 nan 0.000 0.429 230 E N 0.805 121.071 120.200 0.110 0.000 2.118 230 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 230 E C 1.462 178.121 176.600 0.098 0.000 0.992 230 E CA 1.457 57.900 56.400 0.072 0.000 0.804 230 E CB -0.374 29.355 29.700 0.048 0.000 0.741 230 E HN 0.260 nan 8.360 nan 0.000 0.458 231 T N 1.276 115.889 114.554 0.099 0.000 2.737 231 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 231 T C 1.800 176.514 174.700 0.024 0.000 1.038 231 T CA 1.024 63.167 62.100 0.072 0.000 1.144 231 T CB -0.368 68.558 68.868 0.096 0.000 0.866 231 T HN 0.170 nan 8.240 nan 0.000 0.434 232 L N 0.286 121.542 121.223 0.054 0.000 1.990 232 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 232 L C 2.518 179.350 176.870 -0.063 0.000 1.072 232 L CA 2.112 56.950 54.840 -0.003 0.000 0.755 232 L CB -0.459 41.610 42.059 0.017 0.000 0.889 232 L HN 0.376 nan 8.230 nan 0.000 0.432 233 H N -0.547 118.480 119.070 -0.072 0.000 2.353 233 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 233 H C 2.205 177.416 175.328 -0.196 0.000 1.090 233 H CA 1.860 57.850 56.048 -0.096 0.000 1.327 233 H CB -0.213 29.513 29.762 -0.060 0.000 1.383 233 H HN 0.263 nan 8.280 nan 0.000 0.508 234 L N -0.350 120.780 121.223 -0.156 0.000 2.017 234 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 234 L C 2.737 179.053 176.870 -0.923 0.000 1.073 234 L CA 1.070 55.578 54.840 -0.554 0.000 0.745 234 L CB -0.580 41.171 42.059 -0.513 0.000 0.894 234 L HN 0.336 nan 8.230 nan 0.000 0.432 235 A N -0.370 122.135 122.820 -0.525 0.000 1.940 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 235 A C 2.313 179.776 177.584 -0.201 0.000 1.176 235 A CA 1.989 53.829 52.037 -0.329 0.000 0.631 235 A CB -0.849 18.075 19.000 -0.128 0.000 0.814 235 A HN 0.229 nan 8.150 nan 0.000 0.446 236 V N 1.152 120.962 119.914 -0.174 0.000 2.427 236 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 236 V C 2.494 178.558 176.094 -0.051 0.000 1.051 236 V CA 1.951 64.201 62.300 -0.084 0.000 1.048 236 V CB -0.995 30.770 31.823 -0.098 0.000 0.666 236 V HN 0.788 nan 8.190 nan 0.000 0.456 237 N N -0.014 118.616 118.700 -0.118 0.000 2.120 237 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 237 N C 2.002 177.566 175.510 0.090 0.000 1.024 237 N CA 1.767 54.799 53.050 -0.030 0.000 0.852 237 N CB -0.179 38.267 38.487 -0.068 0.000 1.003 237 N HN 0.460 nan 8.380 nan 0.000 0.424 238 Y N 1.550 121.830 120.300 -0.034 0.000 2.128 238 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 238 Y C 2.570 178.462 175.900 -0.013 0.000 1.154 238 Y CA 0.435 58.507 58.100 -0.047 0.000 1.149 238 Y CB -0.979 37.426 38.460 -0.091 0.000 0.976 238 Y HN 0.039 nan 8.280 nan 0.000 0.505 239 I N 0.015 120.663 120.570 0.130 0.000 2.163 239 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 239 I C 2.031 178.194 176.117 0.077 0.000 1.085 239 I CA 1.715 63.068 61.300 0.090 0.000 1.347 239 I CB -0.386 37.653 38.000 0.064 0.000 1.044 239 I HN 0.116 nan 8.210 nan 0.000 0.408 240 D N 0.533 120.970 120.400 0.063 0.000 2.144 240 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 240 D C 2.376 178.581 176.300 -0.159 0.000 0.978 240 D CA 1.116 55.117 54.000 0.002 0.000 0.833 240 D CB -0.178 40.722 40.800 0.167 0.000 0.961 240 D HN 0.268 nan 8.370 nan 0.000 0.470 241 R N -0.507 119.982 120.500 -0.018 0.000 2.092 241 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 241 R C 2.208 178.467 176.300 -0.068 0.000 1.119 241 R CA 0.638 56.717 56.100 -0.035 0.000 0.970 241 R CB -0.355 29.965 30.300 0.034 0.000 0.864 241 R HN 0.150 nan 8.270 nan 0.000 0.440 242 F N 1.152 121.013 119.950 -0.149 0.000 2.075 242 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 242 F C 1.730 177.399 175.800 -0.219 0.000 1.113 242 F CA 1.454 59.363 58.000 -0.151 0.000 1.218 242 F CB -0.099 38.838 39.000 -0.106 0.000 0.984 242 F HN -0.102 nan 8.300 nan 0.000 0.472 243 L N -0.622 120.514 121.223 -0.145 0.000 2.275 243 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 243 L C 2.325 178.831 176.870 -0.606 0.000 1.119 243 L CA 0.922 55.553 54.840 -0.348 0.000 0.790 243 L CB -0.879 40.988 42.059 -0.320 0.000 0.919 243 L HN 0.077 nan 8.230 nan 0.000 0.443 244 S N -0.372 114.907 115.700 -0.701 0.000 2.465 244 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 244 S C 1.749 176.216 174.600 -0.222 0.000 1.000 244 S CA 1.519 59.483 58.200 -0.395 0.000 0.964 244 S CB -0.061 62.998 63.200 -0.235 0.000 0.763 244 S HN 0.663 nan 8.310 nan 0.000 0.512 245 S N -1.145 114.377 115.700 -0.296 0.000 2.787 245 S HA 0.417 4.886 4.470 -0.000 0.000 0.255 245 S C 0.042 174.454 174.600 -0.313 0.000 1.051 245 S CA -0.524 57.524 58.200 -0.253 0.000 1.124 245 S CB 0.379 63.444 63.200 -0.224 0.000 1.104 245 S HN 0.128 nan 8.310 nan 0.000 0.623 246 M N 2.108 121.458 119.600 -0.418 0.000 2.197 246 M HA 0.495 4.975 4.480 -0.000 0.000 0.301 246 M C -0.650 175.540 176.300 -0.183 0.000 0.987 246 M CA -0.374 54.695 55.300 -0.385 0.000 0.921 246 M CB 1.335 33.473 32.600 -0.771 0.000 1.569 246 M HN -0.055 nan 8.290 nan 0.000 0.431 247 S N 2.021 117.667 115.700 -0.090 0.000 2.549 247 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 247 S C -0.083 174.529 174.600 0.021 0.000 1.320 247 S CA -0.311 57.879 58.200 -0.016 0.000 1.058 247 S CB 0.382 63.578 63.200 -0.007 0.000 0.882 247 S HN 0.487 nan 8.310 nan 0.000 0.498 248 V N 5.158 125.108 119.914 0.059 0.000 2.686 248 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 248 V C -0.193 175.945 176.094 0.074 0.000 1.065 248 V CA -0.758 61.597 62.300 0.092 0.000 0.894 248 V CB 1.834 33.748 31.823 0.152 0.000 1.004 248 V HN 0.719 nan 8.190 nan 0.000 0.424 249 L N 4.401 125.663 121.223 0.066 0.000 2.399 249 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 249 L C 1.931 178.837 176.870 0.059 0.000 1.114 249 L CA -0.454 54.419 54.840 0.054 0.000 0.804 249 L CB 1.216 43.302 42.059 0.046 0.000 1.146 249 L HN 0.842 nan 8.230 nan 0.000 0.451 250 R N 1.317 121.846 120.500 0.048 0.000 2.127 250 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 250 R C 1.432 177.763 176.300 0.050 0.000 1.134 250 R CA 1.555 57.682 56.100 0.045 0.000 0.975 250 R CB -0.670 29.648 30.300 0.030 0.000 0.865 250 R HN 0.814 nan 8.270 nan 0.000 0.447 251 G N 0.559 109.392 108.800 0.054 0.000 2.744 251 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 251 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 251 G C 1.138 176.130 174.900 0.155 0.000 1.143 251 G CA -0.020 45.121 45.100 0.069 0.000 0.788 251 G HN 0.137 nan 8.290 nan 0.000 0.534 252 K N -0.105 120.369 120.400 0.123 0.000 2.374 252 K HA 0.333 4.653 4.320 -0.000 0.000 0.202 252 K C 1.874 178.504 176.600 0.049 0.000 1.040 252 K CA -0.415 55.937 56.287 0.107 0.000 1.085 252 K CB 0.279 32.819 32.500 0.066 0.000 0.873 252 K HN 0.262 nan 8.250 nan 0.000 0.539 253 L N 1.093 122.361 121.223 0.075 0.000 2.046 253 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 253 L C 2.478 179.374 176.870 0.044 0.000 1.077 253 L CA 1.673 56.549 54.840 0.060 0.000 0.747 253 L CB -0.047 42.054 42.059 0.070 0.000 0.896 253 L HN 0.295 nan 8.230 nan 0.000 0.432 254 Q N -0.527 119.320 119.800 0.078 0.000 2.124 254 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 254 Q C 2.198 178.208 176.000 0.017 0.000 0.977 254 Q CA 1.519 57.369 55.803 0.080 0.000 0.850 254 Q CB -0.045 28.727 28.738 0.057 0.000 0.901 254 Q HN 0.432 nan 8.270 nan 0.000 0.429 255 L N -0.128 120.931 121.223 -0.274 0.000 2.046 255 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 255 L C 2.085 178.744 176.870 -0.352 0.000 1.077 255 L CA 1.413 55.836 54.840 -0.695 0.000 0.747 255 L CB -0.626 40.750 42.059 -1.138 0.000 0.896 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 V N 0.226 119.981 119.914 -0.264 0.000 2.255 256 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 256 V C 2.637 178.603 176.094 -0.215 0.000 1.051 256 V CA 1.952 64.054 62.300 -0.330 0.000 1.018 256 V CB -1.763 29.883 31.823 -0.295 0.000 0.641 256 V HN 0.628 nan 8.190 nan 0.000 0.445 257 G N -0.682 108.086 108.800 -0.053 0.000 2.440 257 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 257 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 257 G C 1.689 176.640 174.900 0.085 0.000 1.154 257 G CA 1.565 46.704 45.100 0.066 0.000 0.767 257 G HN 0.477 nan 8.290 nan 0.000 0.552 258 T N 1.518 116.148 114.554 0.126 0.000 2.746 258 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 258 T C 2.791 177.387 174.700 -0.173 0.000 1.039 258 T CA 1.496 63.662 62.100 0.110 0.000 1.142 258 T CB -0.299 68.686 68.868 0.195 0.000 0.866 258 T HN 0.377 nan 8.240 nan 0.000 0.444 259 A N 1.364 124.063 122.820 -0.202 0.000 1.897 259 A HA 0.269 4.589 4.320 -0.000 0.000 0.215 259 A C 2.659 180.104 177.584 -0.232 0.000 1.181 259 A CA 1.622 53.501 52.037 -0.263 0.000 0.620 259 A CB -1.092 17.746 19.000 -0.270 0.000 0.821 259 A HN 0.483 nan 8.150 nan 0.000 0.443 260 A N -0.882 121.841 122.820 -0.161 0.000 1.892 260 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 260 A C 2.179 179.755 177.584 -0.013 0.000 1.188 260 A CA 2.415 54.437 52.037 -0.025 0.000 0.631 260 A CB -0.510 18.490 19.000 0.001 0.000 0.822 260 A HN 0.498 nan 8.150 nan 0.000 0.447 261 M N -0.932 118.610 119.600 -0.097 0.000 2.099 261 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 261 M C 1.931 178.084 176.300 -0.245 0.000 1.067 261 M CA 1.594 56.844 55.300 -0.082 0.000 1.124 261 M CB -0.708 31.916 32.600 0.041 0.000 1.353 261 M HN 0.390 nan 8.290 nan 0.000 0.410 262 L N -0.202 120.603 121.223 -0.696 0.000 2.012 262 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 262 L C 2.079 178.802 176.870 -0.245 0.000 1.073 262 L CA 1.930 56.286 54.840 -0.807 0.000 0.748 262 L CB -0.840 40.679 42.059 -0.900 0.000 0.891 262 L HN 0.403 nan 8.230 nan 0.000 0.431 263 L N -0.733 120.403 121.223 -0.144 0.000 2.046 263 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 263 L C 2.678 179.655 176.870 0.178 0.000 1.077 263 L CA 1.191 56.025 54.840 -0.010 0.000 0.747 263 L CB -0.892 41.114 42.059 -0.089 0.000 0.896 263 L HN 0.426 nan 8.230 nan 0.000 0.432 264 A N -0.718 122.246 122.820 0.239 0.000 1.902 264 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 264 A C 2.494 180.206 177.584 0.214 0.000 1.181 264 A CA 2.087 54.270 52.037 0.245 0.000 0.623 264 A CB -0.541 18.483 19.000 0.041 0.000 0.818 264 A HN 0.386 nan 8.150 nan 0.000 0.443 265 S N -0.306 115.485 115.700 0.152 0.000 2.368 265 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 265 S C 1.931 176.620 174.600 0.149 0.000 1.029 265 S CA 1.653 59.953 58.200 0.167 0.000 0.988 265 S CB -0.219 63.121 63.200 0.232 0.000 0.838 265 S HN 0.632 nan 8.310 nan 0.000 0.462 266 K N 0.050 120.530 120.400 0.134 0.000 2.148 266 K HA -0.007 4.312 4.320 -0.000 0.000 0.204 266 K C 1.755 178.435 176.600 0.133 0.000 1.050 266 K CA 0.994 57.348 56.287 0.111 0.000 0.942 266 K CB -0.190 32.361 32.500 0.085 0.000 0.724 266 K HN 0.321 nan 8.250 nan 0.000 0.446 267 F N 1.472 121.458 119.950 0.060 0.000 2.128 267 F HA -0.133 4.394 4.527 -0.000 0.000 0.295 267 F C 2.247 178.077 175.800 0.049 0.000 1.100 267 F CA 1.456 59.496 58.000 0.066 0.000 1.260 267 F CB 0.217 39.287 39.000 0.117 0.000 1.009 267 F HN -0.095 nan 8.300 nan 0.000 0.476 268 E N 0.068 120.385 120.200 0.195 0.000 2.201 268 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 268 E C 0.324 176.932 176.600 0.013 0.000 0.957 268 E CA 0.281 56.741 56.400 0.100 0.000 0.858 268 E CB -0.073 29.758 29.700 0.219 0.000 0.816 268 E HN 0.203 nan 8.360 nan 0.000 0.475 269 E N 0.179 120.401 120.200 0.037 0.000 2.319 269 E HA 0.125 4.475 4.350 -0.000 0.000 0.268 269 E C 1.246 177.810 176.600 -0.060 0.000 1.050 269 E CA -0.151 56.261 56.400 0.020 0.000 0.878 269 E CB 1.164 30.912 29.700 0.081 0.000 1.066 269 E HN 0.169 nan 8.360 nan 0.000 0.406 270 I N 0.704 121.193 120.570 -0.135 0.000 2.286 270 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 270 I C 0.294 176.125 176.117 -0.476 0.000 1.104 270 I CA 1.088 62.169 61.300 -0.364 0.000 1.397 270 I CB 0.076 37.758 38.000 -0.530 0.000 1.072 270 I HN 0.339 nan 8.210 nan 0.000 0.417 271 Y N 1.955 122.274 120.300 0.032 0.000 2.837 271 Y HA 0.359 4.909 4.550 -0.000 0.000 0.356 271 Y C -2.221 173.711 175.900 0.054 0.000 1.035 271 Y CA -3.683 54.439 58.100 0.038 0.000 1.165 271 Y CB -0.415 38.065 38.460 0.034 0.000 1.147 271 Y HN -0.033 nan 8.280 nan 0.000 0.628 272 P HA 0.114 nan 4.420 nan 0.000 0.269 272 P C -2.502 174.896 177.300 0.163 0.000 1.209 272 P CA -1.088 62.115 63.100 0.171 0.000 0.776 272 P CB 0.529 32.321 31.700 0.154 0.000 0.876 273 P HA 0.138 nan 4.420 nan 0.000 0.269 273 P C 0.155 177.526 177.300 0.117 0.000 1.215 273 P CA 0.127 63.202 63.100 -0.043 0.000 0.780 273 P CB 0.487 31.831 31.700 -0.593 0.000 0.898 274 E N -0.013 120.224 120.200 0.062 0.000 2.371 274 E HA 0.041 4.391 4.350 -0.000 0.000 0.257 274 E C 1.180 177.911 176.600 0.219 0.000 1.134 274 E CA -0.564 55.910 56.400 0.124 0.000 0.919 274 E CB 0.577 30.321 29.700 0.073 0.000 1.025 274 E HN 0.089 nan 8.360 nan 0.000 0.438 275 V N 1.789 121.825 119.914 0.204 0.000 2.407 275 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 275 V C 1.999 178.221 176.094 0.213 0.000 1.055 275 V CA 2.269 64.705 62.300 0.227 0.000 1.049 275 V CB -0.802 31.096 31.823 0.124 0.000 0.662 275 V HN 0.809 nan 8.190 nan 0.000 0.455 276 A N -0.361 122.546 122.820 0.145 0.000 1.972 276 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 276 A C 2.198 179.872 177.584 0.150 0.000 1.169 276 A CA 1.938 54.056 52.037 0.135 0.000 0.635 276 A CB -0.432 18.621 19.000 0.089 0.000 0.810 276 A HN 0.632 nan 8.150 nan 0.000 0.446 277 E N -1.310 118.937 120.200 0.078 0.000 2.107 277 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 277 E C 1.500 178.063 176.600 -0.063 0.000 0.982 277 E CA 1.031 57.424 56.400 -0.012 0.000 0.809 277 E CB -0.221 29.357 29.700 -0.203 0.000 0.756 277 E HN 0.703 nan 8.360 nan 0.000 0.459 278 F N -0.011 119.941 119.950 0.003 0.000 2.293 278 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 278 F C 2.138 178.039 175.800 0.168 0.000 1.086 278 F CA 0.545 58.577 58.000 0.053 0.000 1.375 278 F CB -0.267 38.740 39.000 0.013 0.000 1.045 278 F HN -0.095 nan 8.300 nan 0.000 0.516 279 V N -0.991 119.124 119.914 0.335 0.000 2.307 279 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 279 V C 2.073 178.328 176.094 0.268 0.000 1.045 279 V CA 1.816 64.285 62.300 0.281 0.000 1.024 279 V CB -0.837 31.120 31.823 0.222 0.000 0.651 279 V HN 0.397 nan 8.190 nan 0.000 0.449 280 Y N 1.790 122.180 120.300 0.150 0.000 2.224 280 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 280 Y C 2.109 178.112 175.900 0.172 0.000 1.146 280 Y CA 2.127 60.307 58.100 0.134 0.000 1.182 280 Y CB -0.193 38.335 38.460 0.114 0.000 0.983 280 Y HN 0.419 nan 8.280 nan 0.000 0.524 281 I N -1.444 119.285 120.570 0.265 0.000 3.291 281 I HA 0.002 4.172 4.170 -0.000 0.000 0.279 281 I C 1.776 178.107 176.117 0.357 0.000 1.294 281 I CA 1.272 62.734 61.300 0.271 0.000 1.428 281 I CB -1.116 37.113 38.000 0.382 0.000 1.070 281 I HN 0.204 nan 8.210 nan 0.000 0.478 282 T N -2.519 112.205 114.554 0.285 0.000 3.252 282 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 282 T C 0.411 175.083 174.700 -0.047 0.000 1.123 282 T CA -0.136 62.045 62.100 0.134 0.000 1.006 282 T CB -0.986 68.007 68.868 0.210 0.000 0.992 282 T HN 0.442 nan 8.240 nan 0.000 0.547 283 D N 2.294 122.644 120.400 -0.083 0.000 2.720 283 D HA -0.171 4.469 4.640 -0.000 0.000 0.229 283 D C -0.111 176.116 176.300 -0.121 0.000 1.198 283 D CA 1.171 55.073 54.000 -0.162 0.000 0.639 283 D CB -1.536 39.177 40.800 -0.145 0.000 1.003 283 D HN 0.529 nan 8.370 nan 0.000 0.411 284 D N -2.175 118.184 120.400 -0.068 0.000 2.911 284 D HA -0.179 4.461 4.640 -0.000 0.000 0.227 284 D C 1.121 177.354 176.300 -0.112 0.000 1.164 284 D CA 1.509 55.487 54.000 -0.037 0.000 0.782 284 D CB -1.449 39.339 40.800 -0.019 0.000 1.094 284 D HN 0.391 nan 8.370 nan 0.000 0.425 285 T N -1.533 112.886 114.554 -0.225 0.000 2.833 285 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 285 T C 0.562 174.912 174.700 -0.582 0.000 1.054 285 T CA 1.178 62.986 62.100 -0.486 0.000 1.135 285 T CB 0.059 68.486 68.868 -0.735 0.000 0.869 285 T HN 0.295 nan 8.240 nan 0.000 0.466 286 Y N 0.320 120.625 120.300 0.007 0.000 2.570 286 Y HA 0.473 5.022 4.550 -0.000 0.000 0.345 286 Y C 0.649 176.568 175.900 0.031 0.000 1.014 286 Y CA -1.923 56.186 58.100 0.016 0.000 1.063 286 Y CB 0.869 39.341 38.460 0.020 0.000 1.272 286 Y HN -0.120 nan 8.280 nan 0.000 0.477 287 T N -2.463 112.215 114.554 0.207 0.000 2.847 287 T HA 0.223 4.573 4.350 -0.000 0.000 0.279 287 T C 1.130 175.906 174.700 0.128 0.000 0.984 287 T CA -0.638 61.541 62.100 0.131 0.000 0.988 287 T CB 1.262 70.182 68.868 0.088 0.000 1.040 287 T HN 0.803 nan 8.240 nan 0.000 0.528 288 K N 0.560 121.021 120.400 0.102 0.000 2.026 288 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 288 K C 2.238 178.872 176.600 0.056 0.000 1.048 288 K CA 1.459 57.797 56.287 0.086 0.000 0.929 288 K CB -0.261 32.287 32.500 0.080 0.000 0.713 288 K HN 0.576 nan 8.250 nan 0.000 0.439 289 K N 0.763 121.192 120.400 0.047 0.000 2.034 289 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 289 K C 2.284 178.892 176.600 0.013 0.000 1.051 289 K CA 2.299 58.602 56.287 0.026 0.000 0.931 289 K CB -0.075 32.441 32.500 0.026 0.000 0.715 289 K HN 0.287 nan 8.250 nan 0.000 0.446 290 Q N -0.532 119.284 119.800 0.027 0.000 2.050 290 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 290 Q C 2.047 178.013 176.000 -0.057 0.000 0.980 290 Q CA 1.673 57.473 55.803 -0.004 0.000 0.840 290 Q CB -0.003 28.761 28.738 0.042 0.000 0.898 290 Q HN 0.130 nan 8.270 nan 0.000 0.424 291 V N 1.121 121.015 119.914 -0.035 0.000 2.343 291 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 291 V C 2.134 178.187 176.094 -0.068 0.000 1.051 291 V CA 1.502 63.761 62.300 -0.069 0.000 1.036 291 V CB -0.512 31.307 31.823 -0.005 0.000 0.654 291 V HN 0.374 nan 8.190 nan 0.000 0.451 292 L N -0.811 120.395 121.223 -0.028 0.000 2.217 292 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 292 L C 2.769 179.632 176.870 -0.013 0.000 1.107 292 L CA 1.279 56.108 54.840 -0.017 0.000 0.783 292 L CB -0.497 41.567 42.059 0.008 0.000 0.919 292 L HN 0.263 nan 8.230 nan 0.000 0.442 293 R N -0.793 119.687 120.500 -0.034 0.000 2.075 293 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 293 R C 2.200 178.479 176.300 -0.034 0.000 1.114 293 R CA 1.060 57.133 56.100 -0.045 0.000 0.972 293 R CB -0.240 30.024 30.300 -0.060 0.000 0.869 293 R HN 0.160 nan 8.270 nan 0.000 0.437 294 M N 1.576 121.128 119.600 -0.080 0.000 2.117 294 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 294 M C 2.007 178.225 176.300 -0.137 0.000 1.065 294 M CA 1.737 56.959 55.300 -0.130 0.000 1.114 294 M CB -0.303 32.169 32.600 -0.215 0.000 1.361 294 M HN 0.095 nan 8.290 nan 0.000 0.408 295 E N -1.409 118.719 120.200 -0.119 0.000 2.085 295 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 295 E C 2.200 178.739 176.600 -0.102 0.000 0.994 295 E CA 1.626 57.945 56.400 -0.135 0.000 0.801 295 E CB -0.544 29.089 29.700 -0.112 0.000 0.743 295 E HN 0.709 nan 8.360 nan 0.000 0.453 296 H N 0.394 119.388 119.070 -0.127 0.000 2.353 296 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 296 H C 2.225 177.492 175.328 -0.103 0.000 1.090 296 H CA 1.618 57.605 56.048 -0.102 0.000 1.327 296 H CB -0.073 29.662 29.762 -0.044 0.000 1.383 296 H HN 0.318 nan 8.280 nan 0.000 0.508 297 L N 0.556 121.860 121.223 0.136 0.000 2.056 297 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 297 L C 2.668 179.595 176.870 0.095 0.000 1.078 297 L CA 1.090 56.006 54.840 0.127 0.000 0.749 297 L CB -0.828 41.310 42.059 0.130 0.000 0.901 297 L HN 0.046 nan 8.230 nan 0.000 0.433 298 V N -0.191 119.699 119.914 -0.040 0.000 2.282 298 V HA -0.358 3.761 4.120 -0.000 0.000 0.249 298 V C 2.604 178.592 176.094 -0.177 0.000 1.057 298 V CA 2.244 64.488 62.300 -0.094 0.000 1.032 298 V CB -0.680 30.960 31.823 -0.304 0.000 0.645 298 V HN 0.441 nan 8.190 nan 0.000 0.447 299 L N -0.693 120.317 121.223 -0.356 0.000 2.043 299 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 299 L C 2.690 179.263 176.870 -0.494 0.000 1.075 299 L CA 1.828 56.260 54.840 -0.680 0.000 0.752 299 L CB -0.610 40.803 42.059 -1.077 0.000 0.891 299 L HN 0.301 nan 8.230 nan 0.000 0.432 300 K N -0.499 119.751 120.400 -0.250 0.000 2.002 300 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 300 K C 2.044 178.617 176.600 -0.044 0.000 1.048 300 K CA 1.357 57.596 56.287 -0.080 0.000 0.930 300 K CB -0.300 32.205 32.500 0.009 0.000 0.714 300 K HN 0.116 nan 8.250 nan 0.000 0.438 301 V N 1.948 121.850 119.914 -0.020 0.000 2.407 301 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 301 V C 2.039 178.104 176.094 -0.049 0.000 1.055 301 V CA 1.510 63.790 62.300 -0.033 0.000 1.049 301 V CB -0.326 31.479 31.823 -0.031 0.000 0.662 301 V HN 0.294 nan 8.190 nan 0.000 0.455 302 L N 0.624 121.802 121.223 -0.074 0.000 2.591 302 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 302 L C 1.332 178.154 176.870 -0.081 0.000 1.133 302 L CA 0.769 55.547 54.840 -0.103 0.000 0.880 302 L CB -1.042 40.898 42.059 -0.198 0.000 1.033 302 L HN 0.665 nan 8.230 nan 0.000 0.450 303 T N -3.411 111.117 114.554 -0.044 0.000 3.760 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.366 303 T C 0.410 175.215 174.700 0.175 0.000 0.761 303 T CA 0.628 62.771 62.100 0.072 0.000 1.887 303 T CB -2.734 66.166 68.868 0.053 0.000 1.811 303 T HN 0.362 nan 8.240 nan 0.000 0.749 304 F N -0.945 118.940 119.950 -0.109 0.000 3.069 304 F HA -0.166 4.361 4.527 -0.000 0.000 0.285 304 F C 0.506 176.234 175.800 -0.119 0.000 0.827 304 F CA 1.286 59.214 58.000 -0.119 0.000 1.108 304 F CB -1.372 37.578 39.000 -0.082 0.000 1.252 304 F HN 0.534 nan 8.300 nan 0.000 0.483 305 D N 1.908 122.296 120.400 -0.021 0.000 2.500 305 D HA 0.328 4.968 4.640 -0.000 0.000 0.219 305 D C 1.122 177.334 176.300 -0.147 0.000 1.137 305 D CA -0.115 53.862 54.000 -0.038 0.000 0.946 305 D CB 0.477 41.268 40.800 -0.015 0.000 1.022 305 D HN 0.343 nan 8.370 nan 0.000 0.518 306 L N 0.370 121.469 121.223 -0.207 0.000 2.664 306 L HA 0.205 4.545 4.340 -0.000 0.000 0.233 306 L C 1.420 178.027 176.870 -0.439 0.000 1.113 306 L CA 0.039 54.641 54.840 -0.396 0.000 0.896 306 L CB 0.390 42.121 42.059 -0.547 0.000 1.163 306 L HN 0.162 nan 8.230 nan 0.000 0.497 307 A N 1.318 123.964 122.820 -0.289 0.000 3.135 307 A HA 0.577 4.897 4.320 -0.000 0.000 0.253 307 A C 0.836 178.375 177.584 -0.075 0.000 1.638 307 A CA -0.218 51.688 52.037 -0.217 0.000 1.295 307 A CB -0.673 18.393 19.000 0.111 0.000 1.106 307 A HN 0.211 nan 8.150 nan 0.000 0.648 308 A N 1.523 124.301 122.820 -0.070 0.000 2.425 308 A HA 0.581 4.900 4.320 -0.000 0.000 0.249 308 A C -2.444 175.121 177.584 -0.032 0.000 1.084 308 A CA -1.213 50.812 52.037 -0.020 0.000 0.781 308 A CB -0.167 18.852 19.000 0.032 0.000 1.019 308 A HN 0.414 nan 8.150 nan 0.000 0.490 309 P HA 0.274 nan 4.420 nan 0.000 0.271 309 P C -0.074 177.248 177.300 0.038 0.000 1.216 309 P CA 0.239 63.316 63.100 -0.039 0.000 0.776 309 P CB 0.881 32.596 31.700 0.025 0.000 0.881 310 T N -1.857 112.702 114.554 0.008 0.000 2.916 310 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 310 T C 1.069 175.829 174.700 0.100 0.000 1.064 310 T CA -0.789 61.346 62.100 0.059 0.000 1.011 310 T CB 0.672 69.531 68.868 -0.015 0.000 1.152 310 T HN -0.037 nan 8.240 nan 0.000 0.510 311 V N 1.515 121.502 119.914 0.123 0.000 2.278 311 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 311 V C 2.801 178.822 176.094 -0.121 0.000 1.062 311 V CA 2.647 64.990 62.300 0.071 0.000 1.038 311 V CB -1.242 30.651 31.823 0.116 0.000 0.646 311 V HN 1.015 nan 8.190 nan 0.000 0.447 312 N N -0.423 118.037 118.700 -0.401 0.000 2.132 312 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 312 N C 1.902 177.240 175.510 -0.288 0.000 1.015 312 N CA 1.905 54.702 53.050 -0.422 0.000 0.864 312 N CB -0.155 37.970 38.487 -0.604 0.000 1.006 312 N HN 0.599 nan 8.380 nan 0.000 0.430 313 Q N -1.546 118.099 119.800 -0.258 0.000 2.083 313 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 313 Q C 1.595 177.353 176.000 -0.404 0.000 0.969 313 Q CA 1.217 56.838 55.803 -0.302 0.000 0.838 313 Q CB -0.087 28.444 28.738 -0.345 0.000 0.900 313 Q HN 0.413 nan 8.270 nan 0.000 0.436 314 F N 0.405 120.158 119.950 -0.329 0.000 2.146 314 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 314 F C 1.998 177.211 175.800 -0.978 0.000 1.096 314 F CA 0.902 58.551 58.000 -0.585 0.000 1.275 314 F CB -0.299 38.383 39.000 -0.529 0.000 1.008 314 F HN 0.037 nan 8.300 nan 0.000 0.480 315 L N -0.181 120.705 121.223 -0.563 0.000 2.012 315 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 315 L C 2.679 178.915 176.870 -1.057 0.000 1.073 315 L CA 2.111 56.498 54.840 -0.756 0.000 0.748 315 L CB -1.125 40.589 42.059 -0.575 0.000 0.891 315 L HN 0.309 nan 8.230 nan 0.000 0.431 316 T N -3.810 110.351 114.554 -0.654 0.000 2.833 316 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 316 T C 1.755 176.369 174.700 -0.143 0.000 1.054 316 T CA 0.938 62.837 62.100 -0.336 0.000 1.135 316 T CB -0.209 68.605 68.868 -0.090 0.000 0.869 316 T HN 0.356 nan 8.240 nan 0.000 0.466 317 Q N -0.484 119.204 119.800 -0.186 0.000 2.083 317 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 317 Q C 2.156 178.203 176.000 0.077 0.000 0.969 317 Q CA 1.228 57.023 55.803 -0.014 0.000 0.838 317 Q CB -0.213 28.528 28.738 0.005 0.000 0.900 317 Q HN 0.588 nan 8.270 nan 0.000 0.436 318 Y N -0.297 119.880 120.300 -0.204 0.000 2.181 318 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 318 Y C 2.131 177.858 175.900 -0.288 0.000 1.146 318 Y CA 0.392 58.257 58.100 -0.392 0.000 1.164 318 Y CB -0.953 37.183 38.460 -0.539 0.000 0.982 318 Y HN 0.099 nan 8.280 nan 0.000 0.515 319 F N -0.115 119.773 119.950 -0.104 0.000 2.147 319 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 319 F C 2.254 178.101 175.800 0.079 0.000 1.084 319 F CA 0.731 58.741 58.000 0.016 0.000 1.268 319 F CB -1.535 37.526 39.000 0.103 0.000 1.009 319 F HN 0.067 nan 8.300 nan 0.000 0.486 320 L N -1.041 120.357 121.223 0.292 0.000 2.450 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.224 320 L C 1.344 178.282 176.870 0.112 0.000 1.149 320 L CA 0.952 55.899 54.840 0.177 0.000 0.816 320 L CB -0.617 41.504 42.059 0.104 0.000 0.932 320 L HN 0.269 nan 8.230 nan 0.000 0.449 321 H N -0.980 118.098 119.070 0.014 0.000 2.524 321 H HA 0.213 4.769 4.556 -0.000 0.000 0.299 321 H C 0.201 175.565 175.328 0.061 0.000 1.074 321 H CA -0.209 55.832 56.048 -0.012 0.000 1.115 321 H CB 0.550 30.256 29.762 -0.094 0.000 1.522 321 H HN 0.377 nan 8.280 nan 0.000 0.543 322 Q N 2.077 122.003 119.800 0.209 0.000 2.230 322 Q HA 0.136 4.476 4.340 -0.000 0.000 0.253 322 Q C -0.312 175.759 176.000 0.119 0.000 0.919 322 Q CA -0.744 55.200 55.803 0.235 0.000 0.908 322 Q CB 1.175 30.082 28.738 0.281 0.000 1.245 322 Q HN 0.431 nan 8.270 nan 0.000 0.437 323 Q N 3.194 123.054 119.800 0.101 0.000 2.674 323 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 323 Q C -2.486 173.536 176.000 0.036 0.000 1.011 323 Q CA -1.671 54.163 55.803 0.052 0.000 0.734 323 Q CB 1.120 29.883 28.738 0.042 0.000 1.201 323 Q HN 0.468 nan 8.270 nan 0.000 0.498 324 P HA 0.415 nan 4.420 nan 0.000 0.344 324 P C -0.591 176.731 177.300 0.036 0.000 1.321 324 P CA -0.625 62.490 63.100 0.025 0.000 0.773 324 P CB 0.204 31.909 31.700 0.008 0.000 1.723 325 A N 0.886 123.721 122.820 0.025 0.000 2.491 325 A HA 0.178 4.498 4.320 -0.000 0.000 0.261 325 A C 0.377 177.957 177.584 -0.006 0.000 1.101 325 A CA -0.038 52.009 52.037 0.016 0.000 0.772 325 A CB -1.106 17.898 19.000 0.006 0.000 1.043 325 A HN 0.491 nan 8.150 nan 0.000 0.501 326 N N 2.132 120.823 118.700 -0.015 0.000 2.446 326 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 326 N C 0.955 176.430 175.510 -0.058 0.000 0.975 326 N CA -0.122 52.907 53.050 -0.035 0.000 0.928 326 N CB 1.374 39.845 38.487 -0.027 0.000 1.160 326 N HN 0.716 nan 8.380 nan 0.000 0.495 327 C N 3.427 122.696 119.300 -0.051 0.000 2.446 327 C HA 0.174 4.634 4.460 -0.000 0.000 0.279 327 C C 1.941 176.981 174.990 0.084 0.000 1.366 327 C CA 0.196 59.215 59.018 0.002 0.000 1.763 327 C CB -0.391 27.356 27.740 0.011 0.000 1.929 327 C HN 0.654 nan 8.230 nan 0.000 0.509 328 K N 1.062 121.475 120.400 0.022 0.000 2.155 328 K HA 0.013 4.332 4.320 -0.000 0.000 0.203 328 K C 2.166 178.806 176.600 0.067 0.000 1.052 328 K CA 1.100 57.434 56.287 0.078 0.000 0.948 328 K CB -0.134 32.376 32.500 0.017 0.000 0.728 328 K HN 0.481 nan 8.250 nan 0.000 0.448 329 V N 1.863 121.782 119.914 0.008 0.000 2.270 329 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 329 V C 2.026 178.133 176.094 0.021 0.000 1.043 329 V CA 1.744 64.040 62.300 -0.007 0.000 1.014 329 V CB -0.356 31.430 31.823 -0.061 0.000 0.645 329 V HN 0.335 nan 8.190 nan 0.000 0.447 330 E N 0.060 120.174 120.200 -0.143 0.000 2.049 330 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 330 E C 2.428 179.118 176.600 0.150 0.000 1.007 330 E CA 1.833 57.990 56.400 -0.405 0.000 0.809 330 E CB -0.269 29.035 29.700 -0.660 0.000 0.749 330 E HN 0.490 nan 8.360 nan 0.000 0.450 331 S N 0.785 116.612 115.700 0.211 0.000 2.368 331 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 331 S C 1.890 176.690 174.600 0.335 0.000 1.030 331 S CA 0.708 59.135 58.200 0.377 0.000 0.999 331 S CB -0.187 63.252 63.200 0.398 0.000 0.844 331 S HN 0.137 nan 8.310 nan 0.000 0.459 332 L N 1.696 123.050 121.223 0.219 0.000 2.093 332 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 332 L C 2.268 179.217 176.870 0.132 0.000 1.085 332 L CA 1.645 56.575 54.840 0.150 0.000 0.755 332 L CB -0.966 41.150 42.059 0.095 0.000 0.904 332 L HN 0.234 nan 8.230 nan 0.000 0.435 333 A N -0.803 122.147 122.820 0.218 0.000 1.873 333 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 333 A C 2.184 179.887 177.584 0.198 0.000 1.186 333 A CA 1.939 54.137 52.037 0.269 0.000 0.616 333 A CB -0.498 18.854 19.000 0.588 0.000 0.823 333 A HN 0.431 nan 8.150 nan 0.000 0.442 334 M N -1.376 118.401 119.600 0.295 0.000 2.106 334 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 334 M C 2.133 178.367 176.300 -0.109 0.000 1.068 334 M CA 1.500 56.920 55.300 0.199 0.000 1.100 334 M CB -1.546 31.297 32.600 0.405 0.000 1.351 334 M HN 0.572 nan 8.290 nan 0.000 0.404 335 F N 1.343 120.956 119.950 -0.562 0.000 2.102 335 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 335 F C 2.048 177.519 175.800 -0.549 0.000 1.105 335 F CA 1.521 58.877 58.000 -1.074 0.000 1.239 335 F CB -0.559 37.852 39.000 -0.981 0.000 0.991 335 F HN 0.020 nan 8.300 nan 0.000 0.474 336 L N -0.023 120.864 121.223 -0.560 0.000 2.093 336 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 336 L C 2.799 179.410 176.870 -0.432 0.000 1.085 336 L CA 1.258 55.744 54.840 -0.590 0.000 0.755 336 L CB -1.552 40.284 42.059 -0.371 0.000 0.904 336 L HN 0.340 nan 8.230 nan 0.000 0.435 337 G N -0.781 107.873 108.800 -0.244 0.000 2.443 337 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 337 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 337 G C 1.499 176.322 174.900 -0.130 0.000 1.131 337 G CA 0.416 45.440 45.100 -0.127 0.000 0.775 337 G HN 0.370 nan 8.290 nan 0.000 0.547 338 E N -0.341 119.734 120.200 -0.208 0.000 2.112 338 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 338 E C 2.519 178.914 176.600 -0.342 0.000 0.979 338 E CA 0.040 56.302 56.400 -0.231 0.000 0.814 338 E CB -0.096 29.515 29.700 -0.149 0.000 0.762 338 E HN 0.357 nan 8.360 nan 0.000 0.460 339 L N 0.851 121.778 121.223 -0.494 0.000 2.127 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 339 L C 2.609 179.231 176.870 -0.413 0.000 1.089 339 L CA 1.370 55.922 54.840 -0.479 0.000 0.757 339 L CB -0.560 41.140 42.059 -0.597 0.000 0.899 339 L HN 0.242 nan 8.230 nan 0.000 0.434 340 S N -0.093 115.295 115.700 -0.519 0.000 2.442 340 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 340 S C 1.870 176.292 174.600 -0.298 0.000 1.007 340 S CA 0.756 58.536 58.200 -0.701 0.000 0.965 340 S CB -0.501 62.182 63.200 -0.862 0.000 0.773 340 S HN 0.414 nan 8.310 nan 0.000 0.504 341 L N 0.499 121.578 121.223 -0.241 0.000 2.141 341 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 341 L C 2.483 179.311 176.870 -0.070 0.000 1.094 341 L CA 0.722 55.467 54.840 -0.160 0.000 0.763 341 L CB -0.535 41.374 42.059 -0.250 0.000 0.908 341 L HN 0.315 nan 8.230 nan 0.000 0.437 342 I N -0.469 120.050 120.570 -0.085 0.000 2.252 342 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 342 I C 0.434 176.590 176.117 0.066 0.000 1.102 342 I CA 1.314 62.596 61.300 -0.029 0.000 1.385 342 I CB -0.631 37.289 38.000 -0.135 0.000 1.064 342 I HN 0.217 nan 8.210 nan 0.000 0.414 343 D N 1.338 121.813 120.400 0.125 0.000 2.473 343 D HA 0.351 4.991 4.640 -0.000 0.000 0.226 343 D C 1.067 177.487 176.300 0.200 0.000 1.089 343 D CA 0.008 54.131 54.000 0.204 0.000 0.883 343 D CB 1.915 42.892 40.800 0.295 0.000 1.029 343 D HN 0.032 nan 8.370 nan 0.000 0.517 344 A N 2.513 125.391 122.820 0.096 0.000 1.969 344 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 344 A C 0.966 178.533 177.584 -0.028 0.000 1.169 344 A CA 0.975 53.035 52.037 0.038 0.000 0.635 344 A CB 0.022 19.003 19.000 -0.032 0.000 0.810 344 A HN 0.427 nan 8.150 nan 0.000 0.445 345 D N -1.102 119.271 120.400 -0.046 0.000 2.392 345 D HA 0.408 5.048 4.640 -0.000 0.000 0.228 345 D C -1.791 174.449 176.300 -0.101 0.000 1.074 345 D CA -1.922 52.017 54.000 -0.101 0.000 0.838 345 D CB 1.499 42.240 40.800 -0.098 0.000 1.067 345 D HN 0.059 nan 8.370 nan 0.000 0.511 346 P HA 0.036 nan 4.420 nan 0.000 0.264 346 P C 0.553 177.623 177.300 -0.383 0.000 1.259 346 P CA 0.119 63.008 63.100 -0.352 0.000 0.841 346 P CB 0.143 31.606 31.700 -0.395 0.000 1.232 347 Y N -0.343 119.975 120.300 0.031 0.000 2.574 347 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 347 Y C 2.095 177.999 175.900 0.007 0.000 1.142 347 Y CA 0.329 58.491 58.100 0.103 0.000 1.314 347 Y CB -0.917 37.613 38.460 0.117 0.000 0.991 347 Y HN -0.135 nan 8.280 nan 0.000 0.555 348 L N 0.313 121.551 121.223 0.026 0.000 2.265 348 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 348 L C 1.927 178.734 176.870 -0.106 0.000 1.117 348 L CA 1.476 56.312 54.840 -0.007 0.000 0.782 348 L CB -0.672 41.371 42.059 -0.026 0.000 0.914 348 L HN 0.088 nan 8.230 nan 0.000 0.441 349 K N -1.767 118.452 120.400 -0.301 0.000 2.211 349 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 349 K C -0.293 176.041 176.600 -0.444 0.000 1.050 349 K CA 0.681 56.686 56.287 -0.469 0.000 0.945 349 K CB -0.008 32.009 32.500 -0.805 0.000 0.732 349 K HN 0.119 nan 8.250 nan 0.000 0.451 350 Y N 0.490 120.788 120.300 -0.004 0.000 2.342 350 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 350 Y C 0.328 176.227 175.900 -0.002 0.000 1.067 350 Y CA -1.267 56.826 58.100 -0.012 0.000 1.128 350 Y CB 0.644 39.113 38.460 0.013 0.000 1.200 350 Y HN -0.191 nan 8.280 nan 0.000 0.464 351 L N 5.059 126.356 121.223 0.123 0.000 2.461 351 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 351 L C -1.346 175.543 176.870 0.032 0.000 1.197 351 L CA -1.347 53.526 54.840 0.055 0.000 0.836 351 L CB 0.493 42.562 42.059 0.016 0.000 1.105 351 L HN 0.481 nan 8.230 nan 0.000 0.477 352 P HA -0.209 nan 4.420 nan 0.000 0.216 352 P C 1.612 178.811 177.300 -0.167 0.000 1.153 352 P CA 1.609 64.728 63.100 0.031 0.000 0.858 352 P CB 0.094 31.902 31.700 0.180 0.000 0.789 353 S N -1.365 113.982 115.700 -0.589 0.000 2.400 353 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 353 S C 1.969 176.534 174.600 -0.057 0.000 1.025 353 S CA 1.518 59.246 58.200 -0.786 0.000 0.993 353 S CB -1.700 60.878 63.200 -1.036 0.000 0.808 353 S HN -0.033 nan 8.310 nan 0.000 0.478 354 V N 2.047 121.888 119.914 -0.122 0.000 2.323 354 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 354 V C 2.478 178.461 176.094 -0.186 0.000 1.041 354 V CA 1.720 63.857 62.300 -0.270 0.000 1.025 354 V CB -0.709 30.928 31.823 -0.309 0.000 0.656 354 V HN 0.476 nan 8.190 nan 0.000 0.451 355 I N 0.663 121.183 120.570 -0.083 0.000 2.208 355 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 355 I C 2.660 178.771 176.117 -0.011 0.000 1.097 355 I CA 1.565 62.831 61.300 -0.057 0.000 1.363 355 I CB -0.587 37.417 38.000 0.007 0.000 1.051 355 I HN 0.291 nan 8.210 nan 0.000 0.413 356 A N 0.883 123.740 122.820 0.061 0.000 1.902 356 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 356 A C 2.440 180.256 177.584 0.386 0.000 1.181 356 A CA 1.908 54.052 52.037 0.178 0.000 0.623 356 A CB -1.403 17.646 19.000 0.082 0.000 0.818 356 A HN 0.465 nan 8.150 nan 0.000 0.443 357 G N -0.489 108.498 108.800 0.312 0.000 2.421 357 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 357 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 357 G C 1.788 176.585 174.900 -0.171 0.000 1.171 357 G CA 1.493 46.546 45.100 -0.078 0.000 0.775 357 G HN 0.806 nan 8.290 nan 0.000 0.543 358 A N 1.126 123.835 122.820 -0.186 0.000 1.908 358 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 358 A C 2.792 180.386 177.584 0.017 0.000 1.181 358 A CA 2.470 54.425 52.037 -0.138 0.000 0.627 358 A CB -0.764 18.124 19.000 -0.187 0.000 0.818 358 A HN 0.819 nan 8.150 nan 0.000 0.445 359 A N -1.655 121.203 122.820 0.063 0.000 1.929 359 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 359 A C 2.007 179.729 177.584 0.230 0.000 1.176 359 A CA 1.406 53.498 52.037 0.091 0.000 0.628 359 A CB -0.626 18.406 19.000 0.054 0.000 0.816 359 A HN 0.582 nan 8.150 nan 0.000 0.444 360 F N 0.353 120.454 119.950 0.251 0.000 2.102 360 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 360 F C 2.225 178.240 175.800 0.358 0.000 1.105 360 F CA 2.179 60.419 58.000 0.399 0.000 1.239 360 F CB -0.651 38.713 39.000 0.607 0.000 0.991 360 F HN 0.515 nan 8.300 nan 0.000 0.474 361 H N -0.403 118.797 119.070 0.216 0.000 2.321 361 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 361 H C 2.070 177.421 175.328 0.038 0.000 1.087 361 H CA 2.270 58.384 56.048 0.110 0.000 1.319 361 H CB -0.582 29.215 29.762 0.058 0.000 1.379 361 H HN 0.293 nan 8.280 nan 0.000 0.501 362 L N 0.330 121.504 121.223 -0.081 0.000 2.083 362 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 362 L C 2.402 179.253 176.870 -0.032 0.000 1.083 362 L CA 1.906 56.698 54.840 -0.080 0.000 0.752 362 L CB -1.284 40.793 42.059 0.030 0.000 0.899 362 L HN 0.428 nan 8.230 nan 0.000 0.433 363 A N -0.912 121.882 122.820 -0.044 0.000 1.873 363 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 363 A C 2.224 179.756 177.584 -0.087 0.000 1.186 363 A CA 1.636 53.655 52.037 -0.030 0.000 0.616 363 A CB -0.902 18.107 19.000 0.014 0.000 0.823 363 A HN 0.414 nan 8.150 nan 0.000 0.442 364 L N -1.689 119.402 121.223 -0.219 0.000 1.956 364 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 364 L C 2.355 179.162 176.870 -0.105 0.000 1.073 364 L CA 2.441 57.148 54.840 -0.221 0.000 0.762 364 L CB -0.854 41.019 42.059 -0.311 0.000 0.889 364 L HN 0.523 nan 8.230 nan 0.000 0.433 365 Y N 0.029 120.161 120.300 -0.281 0.000 2.069 365 Y HA -0.363 4.187 4.550 -0.000 0.000 0.278 365 Y C 2.590 178.429 175.900 -0.100 0.000 1.175 365 Y CA 2.512 60.482 58.100 -0.218 0.000 1.134 365 Y CB -0.796 37.447 38.460 -0.362 0.000 0.965 365 Y HN 0.250 nan 8.280 nan 0.000 0.498 366 T N -0.863 113.716 114.554 0.041 0.000 2.720 366 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 366 T C 1.967 176.655 174.700 -0.021 0.000 1.037 366 T CA 1.773 63.906 62.100 0.054 0.000 1.144 366 T CB -0.613 68.373 68.868 0.198 0.000 0.864 366 T HN 0.197 nan 8.240 nan 0.000 0.444 367 V N 1.117 121.011 119.914 -0.033 0.000 2.426 367 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 367 V C 2.705 178.758 176.094 -0.068 0.000 1.036 367 V CA 1.839 64.119 62.300 -0.033 0.000 1.044 367 V CB -0.355 31.457 31.823 -0.018 0.000 0.688 367 V HN 0.679 nan 8.190 nan 0.000 0.462 368 T N -3.804 110.695 114.554 -0.092 0.000 2.975 368 T HA 0.368 4.718 4.350 -0.000 0.000 0.257 368 T C 1.533 176.155 174.700 -0.130 0.000 1.003 368 T CA 1.190 63.236 62.100 -0.090 0.000 0.932 368 T CB 1.059 69.892 68.868 -0.059 0.000 1.087 368 T HN 0.911 nan 8.240 nan 0.000 0.512 369 G N 1.131 109.796 108.800 -0.226 0.000 2.225 369 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 369 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 369 G C 0.026 174.828 174.900 -0.163 0.000 0.988 369 G CA 0.305 45.194 45.100 -0.352 0.000 0.625 369 G HN 0.715 nan 8.290 nan 0.000 0.527 370 Q N 0.360 120.134 119.800 -0.044 0.000 2.471 370 Q HA 0.632 4.972 4.340 -0.000 0.000 0.223 370 Q C 0.221 176.329 176.000 0.180 0.000 1.045 370 Q CA 0.494 56.335 55.803 0.064 0.000 0.956 370 Q CB 0.799 29.562 28.738 0.041 0.000 1.249 370 Q HN 0.293 nan 8.270 nan 0.000 0.549 371 S N -0.217 115.628 115.700 0.243 0.000 2.600 371 S HA 0.233 4.703 4.470 -0.000 0.000 0.300 371 S C -1.392 173.464 174.600 0.427 0.000 1.087 371 S CA -0.781 57.666 58.200 0.412 0.000 0.965 371 S CB 0.727 64.173 63.200 0.410 0.000 1.089 371 S HN 0.653 nan 8.310 nan 0.000 0.496 372 W N 5.669 127.212 121.300 0.405 0.000 2.505 372 W HA -0.073 4.587 4.660 -0.000 0.000 0.358 372 W C -2.528 174.090 176.519 0.166 0.000 0.929 372 W CA -0.430 57.068 57.345 0.254 0.000 0.983 372 W CB -0.010 29.505 29.460 0.091 0.000 1.057 372 W HN 0.360 nan 8.180 nan 0.000 0.582 373 P HA -0.005 nan 4.420 nan 0.000 0.276 373 P C 0.270 177.403 177.300 -0.279 0.000 1.252 373 P CA 0.229 63.250 63.100 -0.133 0.000 0.802 373 P CB 0.887 32.556 31.700 -0.051 0.000 1.035 374 E N 0.946 121.071 120.200 -0.126 0.000 2.110 374 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 374 E C 1.858 178.376 176.600 -0.136 0.000 0.988 374 E CA 1.998 58.335 56.400 -0.105 0.000 0.804 374 E CB -0.673 29.006 29.700 -0.034 0.000 0.745 374 E HN 0.461 nan 8.360 nan 0.000 0.458 375 S N -0.153 115.480 115.700 -0.113 0.000 2.399 375 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 375 S C 2.040 176.533 174.600 -0.179 0.000 1.022 375 S CA 1.066 59.237 58.200 -0.048 0.000 0.983 375 S CB -0.448 62.807 63.200 0.093 0.000 0.803 375 S HN 0.267 nan 8.310 nan 0.000 0.480 376 L N 0.754 121.697 121.223 -0.468 0.000 2.131 376 L HA 0.097 4.437 4.340 -0.000 0.000 0.206 376 L C 2.494 179.069 176.870 -0.491 0.000 1.087 376 L CA 0.878 55.250 54.840 -0.779 0.000 0.767 376 L CB -0.531 40.588 42.059 -1.568 0.000 0.917 376 L HN 0.287 nan 8.230 nan 0.000 0.441 377 I N -0.552 119.784 120.570 -0.390 0.000 2.264 377 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 377 I C 2.770 178.872 176.117 -0.024 0.000 1.111 377 I CA 1.314 62.602 61.300 -0.021 0.000 1.382 377 I CB -0.401 37.618 38.000 0.032 0.000 1.060 377 I HN 0.245 nan 8.210 nan 0.000 0.418 378 R N 0.856 121.312 120.500 -0.074 0.000 2.066 378 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 378 R C 2.431 178.703 176.300 -0.048 0.000 1.131 378 R CA 1.437 57.514 56.100 -0.038 0.000 0.955 378 R CB -0.138 30.147 30.300 -0.026 0.000 0.851 378 R HN 0.275 nan 8.270 nan 0.000 0.432 379 K N -0.054 120.283 120.400 -0.106 0.000 2.025 379 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 379 K C 1.779 178.323 176.600 -0.092 0.000 1.049 379 K CA 1.928 58.133 56.287 -0.137 0.000 0.933 379 K CB 0.007 32.328 32.500 -0.299 0.000 0.714 379 K HN 0.262 nan 8.250 nan 0.000 0.438 380 T N -3.701 110.783 114.554 -0.116 0.000 3.057 380 T HA 0.182 4.532 4.350 -0.000 0.000 0.254 380 T C 1.366 175.871 174.700 -0.325 0.000 1.094 380 T CA 0.620 62.619 62.100 -0.168 0.000 1.088 380 T CB 0.269 69.012 68.868 -0.208 0.000 0.934 380 T HN 0.415 nan 8.240 nan 0.000 0.497 381 G N 0.845 109.580 108.800 -0.108 0.000 2.168 381 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 381 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 381 G C -0.284 174.693 174.900 0.127 0.000 0.977 381 G CA 0.252 45.339 45.100 -0.022 0.000 0.659 381 G HN 0.594 nan 8.290 nan 0.000 0.533 382 Y N 1.887 122.289 120.300 0.171 0.000 2.341 382 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 382 Y C 1.290 177.339 175.900 0.249 0.000 0.997 382 Y CA -0.928 57.259 58.100 0.145 0.000 1.149 382 Y CB 0.931 39.439 38.460 0.081 0.000 1.171 382 Y HN 0.306 nan 8.280 nan 0.000 0.494 383 T N -0.505 114.202 114.554 0.255 0.000 2.881 383 T HA 0.236 4.586 4.350 -0.000 0.000 0.278 383 T C 1.074 175.758 174.700 -0.026 0.000 0.982 383 T CA -0.790 61.417 62.100 0.177 0.000 0.989 383 T CB 1.033 69.957 68.868 0.094 0.000 1.058 383 T HN 0.373 nan 8.240 nan 0.000 0.529 384 L N 0.464 121.663 121.223 -0.041 0.000 2.127 384 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 384 L C 2.591 179.342 176.870 -0.198 0.000 1.089 384 L CA 1.706 56.410 54.840 -0.226 0.000 0.757 384 L CB -1.523 40.425 42.059 -0.185 0.000 0.899 384 L HN 0.937 nan 8.230 nan 0.000 0.434 385 E N -0.586 119.550 120.200 -0.106 0.000 2.047 385 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 385 E C 2.329 178.859 176.600 -0.117 0.000 0.987 385 E CA 1.558 57.903 56.400 -0.093 0.000 0.799 385 E CB -0.138 29.535 29.700 -0.045 0.000 0.752 385 E HN 0.565 nan 8.360 nan 0.000 0.449 386 S N 0.016 115.647 115.700 -0.114 0.000 2.399 386 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 386 S C 1.976 176.406 174.600 -0.282 0.000 1.022 386 S CA 1.087 59.193 58.200 -0.157 0.000 0.983 386 S CB -0.458 62.677 63.200 -0.107 0.000 0.803 386 S HN 0.310 nan 8.310 nan 0.000 0.480 387 L N 0.600 121.608 121.223 -0.359 0.000 2.492 387 L HA 0.135 4.475 4.340 -0.000 0.000 0.223 387 L C 2.648 179.313 176.870 -0.342 0.000 1.132 387 L CA 0.433 55.008 54.840 -0.442 0.000 0.850 387 L CB -0.394 41.307 42.059 -0.597 0.000 0.966 387 L HN 0.286 nan 8.230 nan 0.000 0.454 388 K N 0.913 121.160 120.400 -0.255 0.000 2.000 388 K HA -0.215 4.105 4.320 -0.000 0.000 0.218 388 K C -0.298 176.206 176.600 -0.160 0.000 1.053 388 K CA 2.064 58.238 56.287 -0.187 0.000 0.946 388 K CB -0.987 31.434 32.500 -0.132 0.000 0.723 388 K HN 0.199 nan 8.250 nan 0.000 0.446 389 P HA -0.181 nan 4.420 nan 0.000 0.216 389 P C 1.612 178.807 177.300 -0.177 0.000 1.153 389 P CA 1.127 64.184 63.100 -0.070 0.000 0.858 389 P CB -0.059 31.660 31.700 0.033 0.000 0.789 390 C N -1.257 117.756 119.300 -0.478 0.000 2.446 390 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 390 C C 2.474 177.267 174.990 -0.329 0.000 1.275 390 C CA 0.389 58.910 59.018 -0.828 0.000 1.727 390 C CB -2.011 25.028 27.740 -1.168 0.000 2.010 390 C HN 0.071 nan 8.230 nan 0.000 0.486 391 L N 1.095 122.171 121.223 -0.246 0.000 2.021 391 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 391 L C 2.533 179.392 176.870 -0.018 0.000 1.074 391 L CA 2.165 56.937 54.840 -0.114 0.000 0.760 391 L CB -1.132 40.842 42.059 -0.142 0.000 0.889 391 L HN 0.336 nan 8.230 nan 0.000 0.433 392 M N -1.266 118.315 119.600 -0.031 0.000 2.149 392 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 392 M C 1.892 178.241 176.300 0.081 0.000 1.064 392 M CA 1.418 56.742 55.300 0.040 0.000 1.102 392 M CB -1.239 31.368 32.600 0.011 0.000 1.369 392 M HN 0.256 nan 8.290 nan 0.000 0.408 393 D N 0.275 120.703 120.400 0.046 0.000 2.103 393 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 393 D C 2.083 178.506 176.300 0.204 0.000 0.978 393 D CA 0.904 54.948 54.000 0.074 0.000 0.829 393 D CB -0.188 40.600 40.800 -0.020 0.000 0.981 393 D HN 0.180 nan 8.370 nan 0.000 0.464 394 L N 0.677 122.040 121.223 0.234 0.000 2.131 394 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 394 L C 2.173 179.194 176.870 0.251 0.000 1.092 394 L CA 1.625 56.605 54.840 0.233 0.000 0.759 394 L CB -0.640 41.479 42.059 0.100 0.000 0.903 394 L HN 0.068 nan 8.230 nan 0.000 0.435 395 H N -1.182 117.964 119.070 0.128 0.000 2.326 395 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 395 H C 2.144 177.554 175.328 0.137 0.000 1.081 395 H CA 1.709 57.847 56.048 0.150 0.000 1.334 395 H CB 0.168 29.981 29.762 0.086 0.000 1.385 395 H HN 0.297 nan 8.280 nan 0.000 0.504 396 Q N -0.245 119.597 119.800 0.070 0.000 2.030 396 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 396 Q C 2.415 178.455 176.000 0.068 0.000 0.986 396 Q CA 1.962 57.764 55.803 -0.002 0.000 0.843 396 Q CB -0.907 27.850 28.738 0.031 0.000 0.904 396 Q HN 0.496 nan 8.270 nan 0.000 0.420 397 T N 1.078 115.725 114.554 0.155 0.000 2.665 397 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 397 T C 1.588 176.398 174.700 0.183 0.000 1.035 397 T CA 1.557 63.764 62.100 0.178 0.000 1.151 397 T CB -0.489 68.508 68.868 0.215 0.000 0.862 397 T HN 0.260 nan 8.240 nan 0.000 0.438 398 Y N 1.656 121.974 120.300 0.030 0.000 2.128 398 Y HA -0.038 4.512 4.550 -0.000 0.000 0.284 398 Y C 2.096 178.026 175.900 0.049 0.000 1.154 398 Y CA 0.717 58.847 58.100 0.050 0.000 1.149 398 Y CB -0.920 37.604 38.460 0.107 0.000 0.976 398 Y HN 0.177 nan 8.280 nan 0.000 0.505 399 L N -0.214 120.998 121.223 -0.019 0.000 2.083 399 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 399 L C 2.042 178.890 176.870 -0.037 0.000 1.083 399 L CA 1.739 56.488 54.840 -0.150 0.000 0.752 399 L CB -0.336 41.573 42.059 -0.250 0.000 0.899 399 L HN 0.075 nan 8.230 nan 0.000 0.433 400 K N -0.655 119.765 120.400 0.033 0.000 2.374 400 K HA 0.175 4.495 4.320 -0.000 0.000 0.196 400 K C 1.970 178.648 176.600 0.129 0.000 1.023 400 K CA 0.428 56.754 56.287 0.065 0.000 1.103 400 K CB 0.230 32.769 32.500 0.065 0.000 0.848 400 K HN 0.166 nan 8.250 nan 0.000 0.528 401 A N 2.621 125.539 122.820 0.165 0.000 1.948 401 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 401 A C -0.604 177.095 177.584 0.192 0.000 1.177 401 A CA 1.357 53.514 52.037 0.200 0.000 0.636 401 A CB -1.209 17.955 19.000 0.273 0.000 0.815 401 A HN 0.162 nan 8.150 nan 0.000 0.449 402 P HA -0.030 nan 4.420 nan 0.000 0.229 402 P C 0.890 178.255 177.300 0.108 0.000 1.160 402 P CA 1.010 64.184 63.100 0.123 0.000 0.777 402 P CB 0.098 31.851 31.700 0.088 0.000 0.814 403 Q N -2.555 117.308 119.800 0.106 0.000 2.319 403 Q HA 0.044 4.384 4.340 -0.000 0.000 0.209 403 Q C 0.752 176.806 176.000 0.091 0.000 0.884 403 Q CA -0.000 55.850 55.803 0.078 0.000 0.938 403 Q CB -0.469 28.294 28.738 0.042 0.000 1.098 403 Q HN 0.355 nan 8.270 nan 0.000 0.517 404 H N -0.218 118.882 119.070 0.050 0.000 2.948 404 H HA 0.022 4.578 4.556 -0.000 0.000 0.351 404 H C 0.927 176.284 175.328 0.048 0.000 1.079 404 H CA 0.836 56.913 56.048 0.049 0.000 1.407 404 H CB 1.115 30.911 29.762 0.056 0.000 1.373 404 H HN 0.270 nan 8.280 nan 0.000 0.605 405 A N 4.591 127.439 122.820 0.047 0.000 1.972 405 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 405 A C 0.931 178.649 177.584 0.224 0.000 1.169 405 A CA 1.097 53.202 52.037 0.112 0.000 0.635 405 A CB 0.021 19.037 19.000 0.028 0.000 0.810 405 A HN 0.669 nan 8.150 nan 0.000 0.446 406 Q N -0.516 119.539 119.800 0.425 0.000 2.290 406 Q HA 0.474 4.814 4.340 -0.000 0.000 0.259 406 Q C 0.159 176.238 176.000 0.132 0.000 0.941 406 Q CA -0.049 55.887 55.803 0.223 0.000 0.912 406 Q CB 1.545 30.378 28.738 0.159 0.000 1.244 406 Q HN 0.362 nan 8.270 nan 0.000 0.441 407 Q N 0.495 120.361 119.800 0.109 0.000 2.140 407 Q HA 0.190 4.530 4.340 -0.000 0.000 0.227 407 Q C 0.747 176.808 176.000 0.101 0.000 0.798 407 Q CA 0.073 55.939 55.803 0.105 0.000 0.987 407 Q CB 0.911 29.715 28.738 0.109 0.000 1.161 407 Q HN 0.561 nan 8.270 nan 0.000 0.480 408 S N 1.178 116.932 115.700 0.091 0.000 2.402 408 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 408 S C 1.905 176.571 174.600 0.110 0.000 1.030 408 S CA 1.036 59.289 58.200 0.090 0.000 1.003 408 S CB -0.057 63.190 63.200 0.079 0.000 0.813 408 S HN 0.341 nan 8.310 nan 0.000 0.477 409 I N 0.647 121.290 120.570 0.121 0.000 2.233 409 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 409 I C 2.696 179.031 176.117 0.363 0.000 1.093 409 I CA 0.965 62.392 61.300 0.211 0.000 1.380 409 I CB -0.307 37.745 38.000 0.086 0.000 1.067 409 I HN 0.149 nan 8.210 nan 0.000 0.413 410 R N 0.667 121.362 120.500 0.325 0.000 2.103 410 R HA -0.180 4.159 4.340 -0.000 0.000 0.242 410 R C 2.261 178.657 176.300 0.159 0.000 1.142 410 R CA 1.379 57.655 56.100 0.293 0.000 0.960 410 R CB -0.158 30.284 30.300 0.237 0.000 0.858 410 R HN 0.368 nan 8.270 nan 0.000 0.439 411 E N 0.517 120.797 120.200 0.134 0.000 2.047 411 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 411 E C 1.769 178.418 176.600 0.081 0.000 0.987 411 E CA 0.788 57.242 56.400 0.090 0.000 0.799 411 E CB -0.226 29.519 29.700 0.076 0.000 0.752 411 E HN 0.253 nan 8.360 nan 0.000 0.449 412 K N 0.318 120.774 120.400 0.093 0.000 2.034 412 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 412 K C 1.551 178.110 176.600 -0.069 0.000 1.051 412 K CA 1.468 57.763 56.287 0.012 0.000 0.931 412 K CB -0.238 32.254 32.500 -0.013 0.000 0.715 412 K HN 0.151 nan 8.250 nan 0.000 0.446 413 Y N 0.636 120.895 120.300 -0.069 0.000 2.465 413 Y HA 0.069 4.619 4.550 -0.000 0.000 0.311 413 Y C 1.782 177.624 175.900 -0.096 0.000 1.204 413 Y CA 0.347 58.365 58.100 -0.136 0.000 1.272 413 Y CB 0.319 38.597 38.460 -0.302 0.000 1.083 413 Y HN 0.024 nan 8.280 nan 0.000 0.508 414 K N -0.070 120.360 120.400 0.050 0.000 2.262 414 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 414 K C 0.217 176.842 176.600 0.041 0.000 1.049 414 K CA 0.161 56.466 56.287 0.031 0.000 0.979 414 K CB 0.129 32.649 32.500 0.032 0.000 0.773 414 K HN 0.301 nan 8.250 nan 0.000 0.474 415 N N 0.584 119.315 118.700 0.051 0.000 2.399 415 N HA -0.049 4.690 4.740 -0.000 0.000 0.250 415 N C 1.030 176.547 175.510 0.013 0.000 1.272 415 N CA 0.262 53.329 53.050 0.029 0.000 0.928 415 N CB 1.065 39.565 38.487 0.020 0.000 1.158 415 N HN 0.020 nan 8.380 nan 0.000 0.463 416 S N 0.250 115.940 115.700 -0.017 0.000 2.423 416 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 416 S C 1.565 176.080 174.600 -0.141 0.000 1.014 416 S CA 1.033 59.221 58.200 -0.021 0.000 0.965 416 S CB -0.153 63.046 63.200 -0.002 0.000 0.785 416 S HN 0.711 nan 8.310 nan 0.000 0.495 417 K N 0.835 121.090 120.400 -0.241 0.000 2.209 417 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 417 K C 0.830 176.948 176.600 -0.804 0.000 1.048 417 K CA 1.297 57.296 56.287 -0.481 0.000 0.940 417 K CB -0.433 31.770 32.500 -0.496 0.000 0.729 417 K HN 0.466 nan 8.250 nan 0.000 0.451 418 Y N 0.268 120.365 120.300 -0.338 0.000 2.555 418 Y HA 0.237 4.787 4.550 -0.000 0.000 0.259 418 Y C -0.481 175.299 175.900 -0.200 0.000 1.179 418 Y CA -0.081 57.830 58.100 -0.315 0.000 1.230 418 Y CB -0.302 37.996 38.460 -0.270 0.000 1.146 418 Y HN 0.257 nan 8.280 nan 0.000 0.526 419 H N -1.783 117.332 119.070 0.076 0.000 2.958 419 H HA -0.189 4.367 4.556 -0.000 0.000 0.274 419 H C 1.713 177.072 175.328 0.053 0.000 1.184 419 H CA 0.494 56.572 56.048 0.050 0.000 1.143 419 H CB -1.418 28.371 29.762 0.045 0.000 1.297 419 H HN 0.511 nan 8.280 nan 0.000 0.356 420 G N -0.038 108.839 108.800 0.128 0.000 2.258 420 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 420 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 420 G C 1.187 176.112 174.900 0.041 0.000 1.021 420 G CA 1.085 46.228 45.100 0.072 0.000 0.798 420 G HN 1.073 nan 8.290 nan 0.000 0.507 421 V N -1.630 118.319 119.914 0.057 0.000 2.720 421 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 421 V C 2.638 178.615 176.094 -0.196 0.000 1.082 421 V CA 2.562 64.859 62.300 -0.005 0.000 1.101 421 V CB -0.613 31.249 31.823 0.066 0.000 0.693 421 V HN 1.193 nan 8.190 nan 0.000 0.479 422 S N 0.110 115.575 115.700 -0.392 0.000 2.522 422 S HA 0.128 4.598 4.470 -0.000 0.000 0.227 422 S C 1.704 176.210 174.600 -0.158 0.000 0.986 422 S CA 1.102 58.934 58.200 -0.613 0.000 0.929 422 S CB -0.576 62.166 63.200 -0.763 0.000 0.769 422 S HN 0.609 nan 8.310 nan 0.000 0.529 423 L N 0.476 121.658 121.223 -0.069 0.000 2.418 423 L HA 0.302 4.642 4.340 -0.000 0.000 0.218 423 L C 0.795 177.679 176.870 0.024 0.000 1.125 423 L CA 0.063 54.901 54.840 -0.003 0.000 0.835 423 L CB -0.325 41.737 42.059 0.006 0.000 0.953 423 L HN 0.266 nan 8.230 nan 0.000 0.454 424 L N 0.518 121.766 121.223 0.042 0.000 2.483 424 L HA -0.031 4.309 4.340 -0.000 0.000 0.275 424 L C 0.143 177.058 176.870 0.075 0.000 1.220 424 L CA 0.124 55.006 54.840 0.070 0.000 0.833 424 L CB 0.191 42.314 42.059 0.106 0.000 1.102 424 L HN 0.179 nan 8.230 nan 0.000 0.490 425 N N 2.968 121.687 118.700 0.032 0.000 2.488 425 N HA 0.218 4.958 4.740 -0.000 0.000 0.274 425 N C -2.369 173.096 175.510 -0.076 0.000 1.111 425 N CA -1.096 51.935 53.050 -0.031 0.000 0.974 425 N CB 0.550 39.021 38.487 -0.026 0.000 1.089 425 N HN 0.389 nan 8.380 nan 0.000 0.465 426 P HA 0.111 nan 4.420 nan 0.000 0.268 426 P C -2.598 174.658 177.300 -0.074 0.000 1.204 426 P CA -0.995 61.834 63.100 -0.453 0.000 0.768 426 P CB 0.047 31.176 31.700 -0.951 0.000 0.842 427 P HA 0.096 nan 4.420 nan 0.000 0.271 427 P C 0.787 178.214 177.300 0.211 0.000 1.218 427 P CA 0.077 63.263 63.100 0.144 0.000 0.780 427 P CB 0.963 32.792 31.700 0.214 0.000 0.901 428 E N -0.088 120.200 120.200 0.146 0.000 2.072 428 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 428 E C 0.897 177.638 176.600 0.235 0.000 0.982 428 E CA 1.316 57.799 56.400 0.139 0.000 0.803 428 E CB -0.196 29.546 29.700 0.070 0.000 0.755 428 E HN 0.470 nan 8.360 nan 0.000 0.453 429 T N -0.951 113.718 114.554 0.191 0.000 2.924 429 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 429 T C 0.531 175.254 174.700 0.038 0.000 1.045 429 T CA -0.633 61.554 62.100 0.144 0.000 1.015 429 T CB 0.969 69.893 68.868 0.095 0.000 1.103 429 T HN -0.081 nan 8.240 nan 0.000 0.496 430 L N 1.834 122.988 121.223 -0.115 0.000 2.701 430 L HA 0.369 4.709 4.340 -0.000 0.000 0.238 430 L C 0.394 177.124 176.870 -0.235 0.000 1.106 430 L CA -0.176 54.481 54.840 -0.306 0.000 0.898 430 L CB -0.213 41.593 42.059 -0.423 0.000 1.188 430 L HN 0.783 nan 8.230 nan 0.000 0.508 431 N N 1.167 119.817 118.700 -0.082 0.000 2.671 431 N HA -0.178 4.562 4.740 -0.000 0.000 0.261 431 N C -0.692 174.777 175.510 -0.068 0.000 1.053 431 N CA 0.415 53.443 53.050 -0.037 0.000 0.732 431 N CB -1.047 37.453 38.487 0.022 0.000 0.887 431 N HN 0.249 nan 8.380 nan 0.000 0.546 432 L N 0.000 121.175 121.223 -0.080 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502