REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wev_1_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 0.000 176.185 176.094 0.151 0.000 1.182 175 V CA 0.000 62.394 62.300 0.156 0.000 1.235 175 V CB 0.000 31.897 31.823 0.124 0.000 1.184 176 P HA -0.114 nan 4.420 nan 0.000 0.228 176 P C 0.844 178.141 177.300 -0.005 0.000 1.143 176 P CA 1.410 64.542 63.100 0.054 0.000 0.771 176 P CB 0.147 31.834 31.700 -0.023 0.000 0.764 177 D N -2.409 117.920 120.400 -0.118 0.000 2.265 177 D HA -0.156 4.484 4.640 0.000 0.000 0.208 177 D C 0.890 176.893 176.300 -0.496 0.000 0.977 177 D CA 1.173 54.951 54.000 -0.370 0.000 0.871 177 D CB -0.293 40.127 40.800 -0.633 0.000 0.925 177 D HN 0.376 nan 8.370 nan 0.000 0.485 178 Y N -2.556 117.791 120.300 0.077 0.000 2.500 178 Y HA 0.172 4.722 4.550 0.000 0.000 0.246 178 Y C 1.689 177.657 175.900 0.114 0.000 1.146 178 Y CA -0.345 57.800 58.100 0.075 0.000 1.230 178 Y CB -0.178 38.308 38.460 0.043 0.000 1.214 178 Y HN -0.009 nan 8.280 nan 0.000 0.526 179 H N 1.393 120.553 119.070 0.150 0.000 2.260 179 H HA -0.250 4.306 4.556 0.000 0.000 0.288 179 H C 2.036 177.460 175.328 0.160 0.000 1.094 179 H CA 2.746 58.874 56.048 0.134 0.000 1.197 179 H CB 0.139 29.954 29.762 0.089 0.000 1.346 179 H HN 0.339 nan 8.280 nan 0.000 0.486 180 E N -0.634 119.704 120.200 0.230 0.000 2.058 180 E HA -0.189 4.161 4.350 0.000 0.000 0.194 180 E C 1.965 178.662 176.600 0.161 0.000 0.997 180 E CA 1.342 57.849 56.400 0.178 0.000 0.801 180 E CB -0.034 29.763 29.700 0.161 0.000 0.746 180 E HN 0.606 nan 8.360 nan 0.000 0.450 181 D N 0.314 120.810 120.400 0.160 0.000 2.117 181 D HA -0.126 4.514 4.640 0.000 0.000 0.197 181 D C 1.999 178.400 176.300 0.168 0.000 0.987 181 D CA 0.782 54.879 54.000 0.160 0.000 0.829 181 D CB -0.189 40.725 40.800 0.190 0.000 0.961 181 D HN 0.190 nan 8.370 nan 0.000 0.460 182 I N 0.448 121.115 120.570 0.160 0.000 2.142 182 I HA -0.273 3.897 4.170 0.000 0.000 0.240 182 I C 2.527 178.702 176.117 0.096 0.000 1.078 182 I CA 1.116 62.497 61.300 0.134 0.000 1.343 182 I CB -0.348 37.704 38.000 0.088 0.000 1.046 182 I HN 0.184 nan 8.210 nan 0.000 0.405 183 H N 0.885 119.935 119.070 -0.033 0.000 2.319 183 H HA -0.192 4.364 4.556 0.000 0.000 0.297 183 H C 2.151 177.533 175.328 0.090 0.000 1.097 183 H CA 2.315 58.353 56.048 -0.017 0.000 1.285 183 H CB -0.018 29.701 29.762 -0.072 0.000 1.368 183 H HN 0.230 nan 8.280 nan 0.000 0.495 184 T N 0.377 114.940 114.554 0.015 0.000 2.759 184 T HA -0.196 4.154 4.350 0.000 0.000 0.269 184 T C 1.704 176.423 174.700 0.031 0.000 1.042 184 T CA 1.550 63.649 62.100 -0.002 0.000 1.140 184 T CB -0.604 68.321 68.868 0.096 0.000 0.864 184 T HN 0.434 nan 8.240 nan 0.000 0.455 185 Y N 1.482 121.765 120.300 -0.030 0.000 2.220 185 Y HA 0.090 4.640 4.550 0.000 0.000 0.291 185 Y C 1.937 177.822 175.900 -0.025 0.000 1.129 185 Y CA 0.757 58.848 58.100 -0.016 0.000 1.161 185 Y CB -0.480 37.979 38.460 -0.003 0.000 0.997 185 Y HN 0.119 nan 8.280 nan 0.000 0.522 186 L N -0.297 120.846 121.223 -0.133 0.000 2.046 186 L HA -0.234 4.107 4.340 0.000 0.000 0.208 186 L C 2.604 179.478 176.870 0.007 0.000 1.077 186 L CA 1.142 55.869 54.840 -0.188 0.000 0.747 186 L CB -0.551 41.294 42.059 -0.356 0.000 0.896 186 L HN 0.096 nan 8.230 nan 0.000 0.432 187 R N 0.185 120.694 120.500 0.015 0.000 2.105 187 R HA -0.211 4.129 4.340 0.000 0.000 0.239 187 R C 2.053 178.335 176.300 -0.030 0.000 1.135 187 R CA 1.483 57.591 56.100 0.013 0.000 0.967 187 R CB -0.471 29.747 30.300 -0.138 0.000 0.861 187 R HN 0.544 nan 8.270 nan 0.000 0.442 188 E N -0.073 120.073 120.200 -0.091 0.000 2.072 188 E HA -0.110 4.240 4.350 0.000 0.000 0.190 188 E C 1.663 178.178 176.600 -0.141 0.000 0.982 188 E CA 0.719 57.059 56.400 -0.099 0.000 0.803 188 E CB 0.166 29.813 29.700 -0.088 0.000 0.755 188 E HN 0.048 nan 8.360 nan 0.000 0.453 189 M N 1.244 120.685 119.600 -0.264 0.000 2.319 189 M HA -0.095 4.385 4.480 0.000 0.000 0.265 189 M C 2.074 178.322 176.300 -0.087 0.000 1.068 189 M CA 1.330 56.490 55.300 -0.232 0.000 1.118 189 M CB -0.908 31.462 32.600 -0.384 0.000 1.395 189 M HN 0.271 nan 8.290 nan 0.000 0.435 190 E N 0.247 120.435 120.200 -0.020 0.000 2.204 190 E HA -0.102 4.248 4.350 0.000 0.000 0.194 190 E C 1.713 178.327 176.600 0.023 0.000 0.989 190 E CA 1.262 57.691 56.400 0.049 0.000 0.824 190 E CB -0.459 29.326 29.700 0.143 0.000 0.756 190 E HN 0.286 nan 8.360 nan 0.000 0.477 191 V N 1.426 121.342 119.914 0.003 0.000 2.453 191 V HA -0.183 3.937 4.120 0.000 0.000 0.247 191 V C 2.238 178.331 176.094 -0.002 0.000 1.048 191 V CA 1.968 64.270 62.300 0.003 0.000 1.049 191 V CB -0.424 31.399 31.823 -0.001 0.000 0.672 191 V HN 0.216 nan 8.190 nan 0.000 0.457 192 K N -0.620 119.771 120.400 -0.015 0.000 2.155 192 K HA -0.083 4.238 4.320 0.000 0.000 0.203 192 K C 1.717 178.314 176.600 -0.006 0.000 1.052 192 K CA 1.442 57.721 56.287 -0.013 0.000 0.948 192 K CB -0.256 32.230 32.500 -0.024 0.000 0.728 192 K HN 0.406 nan 8.250 nan 0.000 0.448 193 C N 1.580 120.879 119.300 -0.002 0.000 2.559 193 C HA 0.165 4.626 4.460 0.000 0.000 0.300 193 C C 0.679 175.685 174.990 0.026 0.000 1.288 193 C CA -0.760 58.265 59.018 0.012 0.000 1.699 193 C CB -1.254 26.495 27.740 0.015 0.000 1.819 193 C HN 0.248 nan 8.230 nan 0.000 0.600 194 K N 2.218 122.632 120.400 0.023 0.000 2.322 194 K HA 0.257 4.578 4.320 0.000 0.000 0.283 194 K C -2.284 174.336 176.600 0.033 0.000 1.042 194 K CA -0.917 55.389 56.287 0.033 0.000 0.958 194 K CB 0.633 33.149 32.500 0.026 0.000 0.984 194 K HN 0.091 nan 8.250 nan 0.000 0.473 195 P HA 0.139 nan 4.420 nan 0.000 0.274 195 P C -1.258 176.093 177.300 0.086 0.000 1.246 195 P CA -0.522 62.616 63.100 0.062 0.000 0.795 195 P CB 0.506 32.276 31.700 0.116 0.000 1.006 196 K N 0.428 120.892 120.400 0.107 0.000 2.379 196 K HA 0.074 4.394 4.320 0.000 0.000 0.284 196 K C 1.218 177.923 176.600 0.175 0.000 1.044 196 K CA -0.028 56.331 56.287 0.120 0.000 0.974 196 K CB -0.041 32.524 32.500 0.108 0.000 0.962 196 K HN 0.241 nan 8.250 nan 0.000 0.474 197 V N 0.935 120.888 119.914 0.064 0.000 2.515 197 V HA -0.008 4.113 4.120 0.000 0.000 0.250 197 V C 1.153 177.213 176.094 -0.056 0.000 1.058 197 V CA 1.834 64.134 62.300 0.001 0.000 1.064 197 V CB -0.541 31.248 31.823 -0.056 0.000 0.675 197 V HN 0.687 nan 8.190 nan 0.000 0.461 198 G N -0.797 107.985 108.800 -0.029 0.000 3.707 198 G HA2 0.168 4.128 3.960 0.000 0.000 0.286 198 G HA3 0.168 4.128 3.960 0.000 0.000 0.286 198 G C 0.823 175.689 174.900 -0.057 0.000 1.112 198 G CA 0.368 45.423 45.100 -0.075 0.000 0.861 198 G HN 0.753 nan 8.290 nan 0.000 0.534 199 Y N -1.048 119.242 120.300 -0.017 0.000 2.293 199 Y HA 0.086 4.637 4.550 0.000 0.000 0.291 199 Y C 2.190 178.086 175.900 -0.006 0.000 1.137 199 Y CA 0.999 59.092 58.100 -0.013 0.000 1.202 199 Y CB -0.230 38.225 38.460 -0.009 0.000 0.990 199 Y HN 0.179 nan 8.280 nan 0.000 0.537 200 M N 1.501 120.796 119.600 -0.508 0.000 2.296 200 M HA -0.070 4.410 4.480 0.000 0.000 0.265 200 M C 2.261 178.508 176.300 -0.089 0.000 1.064 200 M CA 1.488 56.627 55.300 -0.267 0.000 1.109 200 M CB -0.511 31.861 32.600 -0.380 0.000 1.396 200 M HN 0.375 nan 8.290 nan 0.000 0.430 201 K N -0.026 120.318 120.400 -0.094 0.000 2.097 201 K HA -0.188 4.132 4.320 0.000 0.000 0.206 201 K C 1.230 177.825 176.600 -0.010 0.000 1.049 201 K CA 1.402 57.660 56.287 -0.048 0.000 0.933 201 K CB -0.021 32.449 32.500 -0.052 0.000 0.717 201 K HN 0.333 nan 8.250 nan 0.000 0.442 202 K N 0.521 120.931 120.400 0.017 0.000 2.404 202 K HA 0.069 4.389 4.320 0.000 0.000 0.194 202 K C 0.001 176.632 176.600 0.051 0.000 1.023 202 K CA 0.013 56.320 56.287 0.034 0.000 1.094 202 K CB 0.525 33.051 32.500 0.042 0.000 0.841 202 K HN 0.110 nan 8.250 nan 0.000 0.523 203 Q N 1.388 121.230 119.800 0.070 0.000 2.349 203 Q HA 0.091 4.432 4.340 0.000 0.000 0.254 203 Q C -1.833 174.194 176.000 0.044 0.000 0.980 203 Q CA -1.533 54.316 55.803 0.077 0.000 0.924 203 Q CB 1.243 30.058 28.738 0.128 0.000 1.209 203 Q HN 0.069 nan 8.270 nan 0.000 0.445 204 P HA -0.048 nan 4.420 nan 0.000 0.227 204 P C 0.355 177.669 177.300 0.024 0.000 1.161 204 P CA 0.816 63.929 63.100 0.023 0.000 0.788 204 P CB 0.631 32.342 31.700 0.018 0.000 0.822 205 D N -0.550 119.869 120.400 0.033 0.000 2.441 205 D HA 0.130 4.770 4.640 0.000 0.000 0.210 205 D C 0.765 177.088 176.300 0.038 0.000 1.102 205 D CA -0.095 53.924 54.000 0.032 0.000 0.840 205 D CB 0.384 41.204 40.800 0.034 0.000 0.990 205 D HN 0.168 nan 8.370 nan 0.000 0.505 206 I N -3.160 117.439 120.570 0.048 0.000 3.042 206 I HA 0.616 4.786 4.170 0.000 0.000 0.310 206 I C -0.948 175.196 176.117 0.045 0.000 1.117 206 I CA -0.584 60.748 61.300 0.054 0.000 1.003 206 I CB 2.292 40.342 38.000 0.082 0.000 1.228 206 I HN -0.354 nan 8.210 nan 0.000 0.443 207 T N 1.531 116.109 114.554 0.040 0.000 2.883 207 T HA 0.317 4.668 4.350 0.000 0.000 0.296 207 T C 0.648 175.360 174.700 0.020 0.000 1.117 207 T CA -0.475 61.635 62.100 0.016 0.000 1.006 207 T CB 1.857 70.731 68.868 0.011 0.000 1.191 207 T HN 0.729 nan 8.240 nan 0.000 0.508 208 N N 0.478 119.173 118.700 -0.009 0.000 2.192 208 N HA -0.163 4.577 4.740 0.000 0.000 0.188 208 N C 1.997 177.528 175.510 0.035 0.000 1.013 208 N CA 1.201 54.250 53.050 -0.001 0.000 0.863 208 N CB 0.062 38.534 38.487 -0.024 0.000 0.990 208 N HN 0.413 nan 8.380 nan 0.000 0.430 209 S N 0.454 116.171 115.700 0.028 0.000 2.371 209 S HA -0.012 4.458 4.470 0.000 0.000 0.224 209 S C 1.902 176.533 174.600 0.053 0.000 1.029 209 S CA 0.684 58.907 58.200 0.038 0.000 0.978 209 S CB -0.024 63.186 63.200 0.016 0.000 0.833 209 S HN 0.196 nan 8.310 nan 0.000 0.466 210 M N 0.856 120.484 119.600 0.048 0.000 2.086 210 M HA -0.086 4.394 4.480 0.000 0.000 0.261 210 M C 2.505 178.854 176.300 0.081 0.000 1.067 210 M CA 1.636 56.969 55.300 0.056 0.000 1.116 210 M CB -0.431 32.200 32.600 0.052 0.000 1.348 210 M HN 0.313 nan 8.290 nan 0.000 0.407 211 R N 0.591 121.146 120.500 0.090 0.000 2.091 211 R HA -0.168 4.172 4.340 0.000 0.000 0.238 211 R C 2.110 178.477 176.300 0.113 0.000 1.136 211 R CA 1.753 57.921 56.100 0.113 0.000 0.959 211 R CB -0.276 30.097 30.300 0.122 0.000 0.856 211 R HN 0.383 nan 8.270 nan 0.000 0.437 212 A N 1.063 123.947 122.820 0.106 0.000 1.902 212 A HA -0.130 4.190 4.320 0.000 0.000 0.217 212 A C 2.159 179.819 177.584 0.127 0.000 1.181 212 A CA 1.395 53.504 52.037 0.120 0.000 0.623 212 A CB -0.458 18.631 19.000 0.149 0.000 0.818 212 A HN 0.367 nan 8.150 nan 0.000 0.443 213 I N -0.863 119.779 120.570 0.119 0.000 2.286 213 I HA -0.229 3.942 4.170 0.000 0.000 0.248 213 I C 2.427 178.646 176.117 0.171 0.000 1.115 213 I CA 1.135 62.509 61.300 0.124 0.000 1.392 213 I CB -0.247 37.801 38.000 0.080 0.000 1.065 213 I HN 0.401 nan 8.210 nan 0.000 0.418 214 L N 0.373 121.697 121.223 0.168 0.000 2.005 214 L HA -0.137 4.203 4.340 0.000 0.000 0.207 214 L C 2.416 179.457 176.870 0.285 0.000 1.072 214 L CA 1.762 56.753 54.840 0.253 0.000 0.744 214 L CB -0.405 41.771 42.059 0.195 0.000 0.895 214 L HN -0.048 nan 8.230 nan 0.000 0.433 215 V N -0.087 119.928 119.914 0.168 0.000 2.295 215 V HA -0.327 3.793 4.120 0.000 0.000 0.246 215 V C 2.308 178.453 176.094 0.084 0.000 1.049 215 V CA 2.048 64.405 62.300 0.095 0.000 1.024 215 V CB -0.860 30.989 31.823 0.044 0.000 0.648 215 V HN 0.585 nan 8.190 nan 0.000 0.447 216 D N -1.150 119.317 120.400 0.111 0.000 2.116 216 D HA -0.289 4.351 4.640 0.000 0.000 0.193 216 D C 1.877 178.276 176.300 0.165 0.000 0.998 216 D CA 1.849 55.916 54.000 0.112 0.000 0.836 216 D CB -0.234 40.642 40.800 0.126 0.000 0.951 216 D HN 0.565 nan 8.370 nan 0.000 0.449 217 W N 0.886 122.212 121.300 0.043 0.000 2.358 217 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 217 W C 1.691 178.243 176.519 0.054 0.000 1.208 217 W CA 1.215 58.590 57.345 0.050 0.000 1.274 217 W CB -0.532 28.959 29.460 0.051 0.000 1.138 217 W HN 0.046 nan 8.180 nan 0.000 0.515 218 L N -0.013 121.121 121.223 -0.148 0.000 2.131 218 L HA -0.227 4.113 4.340 0.000 0.000 0.210 218 L C 2.321 179.062 176.870 -0.216 0.000 1.092 218 L CA 1.041 55.663 54.840 -0.364 0.000 0.759 218 L CB -1.143 40.815 42.059 -0.168 0.000 0.903 218 L HN -0.130 nan 8.230 nan 0.000 0.435 219 V N -0.017 119.840 119.914 -0.095 0.000 2.287 219 V HA -0.338 3.782 4.120 0.000 0.000 0.248 219 V C 2.472 178.540 176.094 -0.044 0.000 1.053 219 V CA 2.158 64.433 62.300 -0.043 0.000 1.027 219 V CB -0.432 31.395 31.823 0.007 0.000 0.646 219 V HN 0.501 nan 8.190 nan 0.000 0.447 220 E N -0.271 119.897 120.200 -0.053 0.000 2.106 220 E HA -0.171 4.179 4.350 0.000 0.000 0.192 220 E C 2.192 178.746 176.600 -0.076 0.000 0.984 220 E CA 1.345 57.727 56.400 -0.029 0.000 0.806 220 E CB 0.027 29.745 29.700 0.031 0.000 0.750 220 E HN 0.434 nan 8.360 nan 0.000 0.458 221 V N 0.354 120.131 119.914 -0.228 0.000 2.343 221 V HA -0.190 3.931 4.120 0.000 0.000 0.247 221 V C 2.340 178.421 176.094 -0.020 0.000 1.051 221 V CA 1.872 64.061 62.300 -0.185 0.000 1.036 221 V CB -0.794 30.712 31.823 -0.529 0.000 0.654 221 V HN 0.480 nan 8.190 nan 0.000 0.451 222 G N -0.598 108.164 108.800 -0.063 0.000 2.432 222 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 222 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 222 G C 1.484 176.402 174.900 0.030 0.000 1.135 222 G CA 0.562 45.663 45.100 0.002 0.000 0.767 222 G HN 0.477 nan 8.290 nan 0.000 0.550 223 E N 0.524 120.732 120.200 0.013 0.000 2.028 223 E HA -0.112 4.239 4.350 0.000 0.000 0.191 223 E C 2.358 178.950 176.600 -0.014 0.000 0.988 223 E CA 1.189 57.593 56.400 0.007 0.000 0.799 223 E CB -0.279 29.426 29.700 0.008 0.000 0.755 223 E HN 0.442 nan 8.360 nan 0.000 0.447 224 E N 0.093 120.285 120.200 -0.014 0.000 2.118 224 E HA -0.169 4.181 4.350 0.000 0.000 0.195 224 E C 1.230 177.674 176.600 -0.260 0.000 0.992 224 E CA 1.135 57.464 56.400 -0.118 0.000 0.804 224 E CB -0.226 29.413 29.700 -0.102 0.000 0.741 224 E HN 0.298 nan 8.360 nan 0.000 0.458 225 Y N 0.195 120.445 120.300 -0.082 0.000 2.468 225 Y HA 0.273 4.823 4.550 -0.000 0.000 0.268 225 Y C -0.019 175.831 175.900 -0.084 0.000 1.177 225 Y CA 0.091 58.133 58.100 -0.096 0.000 1.265 225 Y CB 0.250 38.629 38.460 -0.136 0.000 1.103 225 Y HN -0.127 nan 8.280 nan 0.000 0.522 226 K N 0.566 120.977 120.400 0.019 0.000 3.077 226 K HA -0.213 4.107 4.320 0.000 0.000 0.264 226 K C -0.644 175.962 176.600 0.011 0.000 1.008 226 K CA 0.212 56.496 56.287 -0.004 0.000 0.740 226 K CB -2.040 30.436 32.500 -0.039 0.000 1.273 226 K HN 0.351 nan 8.250 nan 0.000 0.477 227 L N 1.172 122.418 121.223 0.038 0.000 2.436 227 L HA 0.115 4.455 4.340 0.000 0.000 0.265 227 L C 1.301 178.196 176.870 0.041 0.000 1.168 227 L CA -0.633 54.228 54.840 0.036 0.000 0.815 227 L CB 0.414 42.500 42.059 0.045 0.000 1.109 227 L HN 0.134 nan 8.230 nan 0.000 0.462 228 Q N 1.366 121.193 119.800 0.045 0.000 2.421 228 Q HA 0.034 4.374 4.340 0.000 0.000 0.255 228 Q C 0.642 176.696 176.000 0.089 0.000 1.013 228 Q CA -0.071 55.771 55.803 0.064 0.000 0.895 228 Q CB 0.480 29.253 28.738 0.058 0.000 1.271 228 Q HN 0.462 nan 8.270 nan 0.000 0.460 229 N N 1.551 120.324 118.700 0.122 0.000 2.223 229 N HA -0.189 4.551 4.740 0.000 0.000 0.185 229 N C 1.397 177.029 175.510 0.205 0.000 1.016 229 N CA 0.949 54.103 53.050 0.174 0.000 0.863 229 N CB 0.109 38.726 38.487 0.217 0.000 0.983 229 N HN 0.557 nan 8.380 nan 0.000 0.429 230 E N 0.683 120.952 120.200 0.114 0.000 2.118 230 E HA -0.098 4.252 4.350 0.000 0.000 0.195 230 E C 1.469 178.125 176.600 0.093 0.000 0.992 230 E CA 1.395 57.841 56.400 0.077 0.000 0.804 230 E CB -0.355 29.371 29.700 0.043 0.000 0.741 230 E HN 0.244 nan 8.360 nan 0.000 0.458 231 T N 0.986 115.589 114.554 0.082 0.000 2.720 231 T HA -0.168 4.182 4.350 0.000 0.000 0.268 231 T C 1.692 176.392 174.700 -0.000 0.000 1.037 231 T CA 1.279 63.408 62.100 0.050 0.000 1.144 231 T CB -0.422 68.483 68.868 0.061 0.000 0.864 231 T HN 0.181 nan 8.240 nan 0.000 0.444 232 L N 0.657 121.895 121.223 0.026 0.000 2.012 232 L HA -0.112 4.228 4.340 0.000 0.000 0.210 232 L C 2.207 179.027 176.870 -0.083 0.000 1.073 232 L CA 1.977 56.796 54.840 -0.035 0.000 0.748 232 L CB -0.761 41.284 42.059 -0.024 0.000 0.891 232 L HN 0.277 nan 8.230 nan 0.000 0.431 233 H N -1.004 118.017 119.070 -0.080 0.000 2.353 233 H HA -0.086 4.470 4.556 0.000 0.000 0.300 233 H C 2.205 177.421 175.328 -0.187 0.000 1.090 233 H CA 2.116 58.106 56.048 -0.097 0.000 1.327 233 H CB -0.200 29.525 29.762 -0.062 0.000 1.383 233 H HN 0.285 nan 8.280 nan 0.000 0.508 234 L N -0.386 120.759 121.223 -0.129 0.000 2.017 234 L HA -0.203 4.137 4.340 0.000 0.000 0.208 234 L C 2.703 179.043 176.870 -0.883 0.000 1.073 234 L CA 1.004 55.546 54.840 -0.496 0.000 0.745 234 L CB -0.548 41.248 42.059 -0.439 0.000 0.894 234 L HN 0.354 nan 8.230 nan 0.000 0.432 235 A N -0.397 122.114 122.820 -0.516 0.000 1.902 235 A HA -0.158 4.163 4.320 0.000 0.000 0.217 235 A C 2.307 179.755 177.584 -0.227 0.000 1.181 235 A CA 1.852 53.672 52.037 -0.362 0.000 0.623 235 A CB -0.812 18.102 19.000 -0.143 0.000 0.818 235 A HN 0.215 nan 8.150 nan 0.000 0.443 236 V N 1.330 121.138 119.914 -0.177 0.000 2.343 236 V HA -0.273 3.847 4.120 0.000 0.000 0.247 236 V C 2.542 178.608 176.094 -0.048 0.000 1.051 236 V CA 2.072 64.323 62.300 -0.081 0.000 1.036 236 V CB -1.026 30.744 31.823 -0.089 0.000 0.654 236 V HN 0.788 nan 8.190 nan 0.000 0.451 237 N N -0.105 118.533 118.700 -0.103 0.000 2.094 237 N HA -0.239 4.502 4.740 0.000 0.000 0.191 237 N C 1.928 177.496 175.510 0.096 0.000 1.023 237 N CA 1.952 54.990 53.050 -0.020 0.000 0.857 237 N CB -0.186 38.270 38.487 -0.052 0.000 1.013 237 N HN 0.512 nan 8.380 nan 0.000 0.426 238 Y N 1.236 121.518 120.300 -0.031 0.000 2.200 238 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 238 Y C 2.492 178.385 175.900 -0.011 0.000 1.137 238 Y CA 0.134 58.209 58.100 -0.042 0.000 1.163 238 Y CB -0.822 37.590 38.460 -0.081 0.000 0.988 238 Y HN 0.030 nan 8.280 nan 0.000 0.518 239 I N 0.050 120.698 120.570 0.129 0.000 2.142 239 I HA -0.303 3.867 4.170 0.000 0.000 0.240 239 I C 2.008 178.169 176.117 0.073 0.000 1.078 239 I CA 1.726 63.079 61.300 0.088 0.000 1.343 239 I CB -0.338 37.704 38.000 0.069 0.000 1.046 239 I HN 0.095 nan 8.210 nan 0.000 0.405 240 D N 0.535 120.966 120.400 0.053 0.000 2.144 240 D HA -0.124 4.516 4.640 0.000 0.000 0.200 240 D C 2.376 178.558 176.300 -0.198 0.000 0.978 240 D CA 1.105 55.088 54.000 -0.028 0.000 0.833 240 D CB -0.176 40.708 40.800 0.140 0.000 0.961 240 D HN 0.270 nan 8.370 nan 0.000 0.470 241 R N -0.381 120.093 120.500 -0.044 0.000 2.075 241 R HA -0.080 4.260 4.340 0.000 0.000 0.232 241 R C 2.242 178.494 176.300 -0.080 0.000 1.126 241 R CA 0.643 56.709 56.100 -0.056 0.000 0.963 241 R CB -0.428 29.882 30.300 0.017 0.000 0.858 241 R HN 0.148 nan 8.270 nan 0.000 0.435 242 F N 1.242 121.106 119.950 -0.144 0.000 2.095 242 F HA -0.164 4.363 4.527 0.001 0.000 0.298 242 F C 1.709 177.387 175.800 -0.204 0.000 1.104 242 F CA 1.505 59.419 58.000 -0.144 0.000 1.232 242 F CB -0.024 38.916 39.000 -0.100 0.000 0.987 242 F HN -0.082 nan 8.300 nan 0.000 0.475 243 L N -0.838 120.287 121.223 -0.163 0.000 2.478 243 L HA -0.105 4.235 4.340 0.000 0.000 0.223 243 L C 2.211 178.722 176.870 -0.598 0.000 1.140 243 L CA 0.549 55.190 54.840 -0.331 0.000 0.842 243 L CB -0.631 41.240 42.059 -0.314 0.000 0.953 243 L HN 0.056 nan 8.230 nan 0.000 0.452 244 S N -0.424 114.892 115.700 -0.639 0.000 2.423 244 S HA -0.102 4.368 4.470 0.000 0.000 0.231 244 S C 1.969 176.449 174.600 -0.201 0.000 1.014 244 S CA 1.461 59.435 58.200 -0.376 0.000 0.965 244 S CB 0.038 63.091 63.200 -0.245 0.000 0.785 244 S HN 0.629 nan 8.310 nan 0.000 0.495 245 S N -0.795 114.747 115.700 -0.263 0.000 2.604 245 S HA 0.386 4.856 4.470 0.000 0.000 0.235 245 S C 0.292 174.730 174.600 -0.270 0.000 1.043 245 S CA -0.388 57.677 58.200 -0.225 0.000 0.997 245 S CB 0.218 63.287 63.200 -0.218 0.000 0.956 245 S HN 0.129 nan 8.310 nan 0.000 0.535 246 M N 2.658 122.022 119.600 -0.395 0.000 2.181 246 M HA 0.501 4.981 4.480 0.000 0.000 0.323 246 M C -0.787 175.409 176.300 -0.174 0.000 1.004 246 M CA -0.232 54.843 55.300 -0.376 0.000 0.941 246 M CB 1.333 33.456 32.600 -0.794 0.000 1.579 246 M HN -0.017 nan 8.290 nan 0.000 0.427 247 S N 2.248 117.900 115.700 -0.081 0.000 2.549 247 S HA 0.551 5.022 4.470 0.000 0.000 0.279 247 S C 0.007 174.627 174.600 0.033 0.000 1.321 247 S CA -0.581 57.615 58.200 -0.006 0.000 1.054 247 S CB 0.787 63.988 63.200 0.000 0.000 0.899 247 S HN 0.513 nan 8.310 nan 0.000 0.497 248 V N 4.142 124.097 119.914 0.069 0.000 2.686 248 V HA 0.338 4.459 4.120 0.000 0.000 0.306 248 V C -0.647 175.492 176.094 0.076 0.000 1.065 248 V CA -0.885 61.473 62.300 0.096 0.000 0.894 248 V CB 1.806 33.718 31.823 0.147 0.000 1.004 248 V HN 0.597 nan 8.190 nan 0.000 0.424 249 L N 4.839 126.101 121.223 0.066 0.000 2.418 249 L HA 0.432 4.772 4.340 0.000 0.000 0.265 249 L C 2.005 178.911 176.870 0.061 0.000 1.143 249 L CA 0.167 55.040 54.840 0.055 0.000 0.809 249 L CB 0.740 42.828 42.059 0.048 0.000 1.124 249 L HN 0.792 nan 8.230 nan 0.000 0.456 250 R N 1.614 122.144 120.500 0.050 0.000 2.170 250 R HA -0.126 4.214 4.340 0.000 0.000 0.242 250 R C 1.258 177.589 176.300 0.052 0.000 1.145 250 R CA 1.506 57.634 56.100 0.047 0.000 0.984 250 R CB -0.852 29.467 30.300 0.031 0.000 0.869 250 R HN 0.767 nan 8.270 nan 0.000 0.455 251 G N 0.845 109.680 108.800 0.058 0.000 2.650 251 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 251 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 251 G C 1.219 176.219 174.900 0.165 0.000 1.136 251 G CA -0.033 45.113 45.100 0.077 0.000 0.789 251 G HN 0.165 nan 8.290 nan 0.000 0.536 252 K N -0.331 120.145 120.400 0.127 0.000 2.373 252 K HA 0.254 4.574 4.320 0.000 0.000 0.200 252 K C 1.834 178.453 176.600 0.032 0.000 1.054 252 K CA -0.393 55.953 56.287 0.098 0.000 1.065 252 K CB 0.284 32.818 32.500 0.057 0.000 0.886 252 K HN 0.265 nan 8.250 nan 0.000 0.546 253 L N 2.205 123.467 121.223 0.064 0.000 2.079 253 L HA -0.156 4.184 4.340 0.000 0.000 0.210 253 L C 2.395 179.290 176.870 0.041 0.000 1.081 253 L CA 1.940 56.813 54.840 0.055 0.000 0.752 253 L CB -0.361 41.743 42.059 0.074 0.000 0.896 253 L HN 0.226 nan 8.230 nan 0.000 0.433 254 Q N -1.377 118.462 119.800 0.066 0.000 2.167 254 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 254 Q C 2.163 178.174 176.000 0.019 0.000 0.970 254 Q CA 1.511 57.360 55.803 0.076 0.000 0.855 254 Q CB -0.181 28.594 28.738 0.062 0.000 0.911 254 Q HN 0.494 nan 8.270 nan 0.000 0.438 255 L N -0.050 121.018 121.223 -0.258 0.000 2.046 255 L HA -0.131 4.209 4.340 0.000 0.000 0.208 255 L C 2.099 178.780 176.870 -0.314 0.000 1.077 255 L CA 1.404 55.864 54.840 -0.632 0.000 0.747 255 L CB -0.644 40.826 42.059 -0.982 0.000 0.896 255 L HN 0.112 nan 8.230 nan 0.000 0.432 256 V N 0.014 119.783 119.914 -0.242 0.000 2.287 256 V HA -0.235 3.885 4.120 0.000 0.000 0.248 256 V C 2.630 178.623 176.094 -0.168 0.000 1.053 256 V CA 1.856 63.978 62.300 -0.296 0.000 1.027 256 V CB -1.733 29.928 31.823 -0.271 0.000 0.646 256 V HN 0.606 nan 8.190 nan 0.000 0.447 257 G N -0.426 108.366 108.800 -0.013 0.000 2.440 257 G HA2 -0.252 3.709 3.960 0.000 0.000 0.218 257 G HA3 -0.252 3.709 3.960 0.000 0.000 0.218 257 G C 1.686 176.654 174.900 0.114 0.000 1.154 257 G CA 1.607 46.766 45.100 0.099 0.000 0.767 257 G HN 0.485 nan 8.290 nan 0.000 0.552 258 T N 1.608 116.259 114.554 0.160 0.000 2.746 258 T HA 0.043 4.393 4.350 0.000 0.000 0.267 258 T C 2.805 177.488 174.700 -0.029 0.000 1.039 258 T CA 1.472 63.687 62.100 0.193 0.000 1.142 258 T CB -0.338 68.682 68.868 0.253 0.000 0.866 258 T HN 0.374 nan 8.240 nan 0.000 0.444 259 A N 1.471 124.216 122.820 -0.125 0.000 1.898 259 A HA 0.218 4.538 4.320 0.000 0.000 0.216 259 A C 2.662 180.133 177.584 -0.188 0.000 1.181 259 A CA 1.708 53.618 52.037 -0.211 0.000 0.620 259 A CB -1.110 17.745 19.000 -0.241 0.000 0.819 259 A HN 0.495 nan 8.150 nan 0.000 0.442 260 A N -0.898 121.850 122.820 -0.119 0.000 1.883 260 A HA -0.184 4.137 4.320 0.000 0.000 0.217 260 A C 2.192 179.784 177.584 0.013 0.000 1.186 260 A CA 2.332 54.372 52.037 0.004 0.000 0.624 260 A CB -0.504 18.509 19.000 0.021 0.000 0.822 260 A HN 0.515 nan 8.150 nan 0.000 0.444 261 M N -1.012 118.566 119.600 -0.036 0.000 2.175 261 M HA -0.049 4.431 4.480 0.000 0.000 0.264 261 M C 1.852 178.070 176.300 -0.137 0.000 1.063 261 M CA 1.357 56.651 55.300 -0.010 0.000 1.119 261 M CB -0.504 32.159 32.600 0.104 0.000 1.377 261 M HN 0.389 nan 8.290 nan 0.000 0.415 262 L N -0.229 120.658 121.223 -0.561 0.000 2.012 262 L HA -0.162 4.178 4.340 0.000 0.000 0.210 262 L C 2.036 178.726 176.870 -0.299 0.000 1.073 262 L CA 1.954 56.262 54.840 -0.887 0.000 0.748 262 L CB -0.901 40.567 42.059 -0.985 0.000 0.891 262 L HN 0.391 nan 8.230 nan 0.000 0.431 263 L N -0.785 120.343 121.223 -0.158 0.000 2.046 263 L HA -0.168 4.172 4.340 0.000 0.000 0.208 263 L C 2.622 179.590 176.870 0.163 0.000 1.077 263 L CA 1.169 55.999 54.840 -0.017 0.000 0.747 263 L CB -0.782 41.239 42.059 -0.064 0.000 0.896 263 L HN 0.403 nan 8.230 nan 0.000 0.432 264 A N -0.918 122.033 122.820 0.219 0.000 1.933 264 A HA -0.173 4.147 4.320 0.000 0.000 0.218 264 A C 2.474 180.168 177.584 0.183 0.000 1.175 264 A CA 1.981 54.151 52.037 0.222 0.000 0.628 264 A CB -0.469 18.528 19.000 -0.004 0.000 0.814 264 A HN 0.381 nan 8.150 nan 0.000 0.444 265 S N -0.318 115.449 115.700 0.113 0.000 2.368 265 S HA -0.109 4.362 4.470 0.000 0.000 0.224 265 S C 1.932 176.601 174.600 0.116 0.000 1.029 265 S CA 1.419 59.689 58.200 0.116 0.000 0.988 265 S CB -0.194 63.097 63.200 0.151 0.000 0.838 265 S HN 0.610 nan 8.310 nan 0.000 0.462 266 K N 0.244 120.705 120.400 0.102 0.000 2.063 266 K HA -0.088 4.232 4.320 0.000 0.000 0.208 266 K C 1.835 178.520 176.600 0.142 0.000 1.048 266 K CA 1.386 57.734 56.287 0.102 0.000 0.928 266 K CB -0.278 32.265 32.500 0.072 0.000 0.713 266 K HN 0.330 nan 8.250 nan 0.000 0.442 267 F N 1.538 121.525 119.950 0.061 0.000 2.146 267 F HA -0.163 4.364 4.527 0.000 0.000 0.298 267 F C 2.237 178.074 175.800 0.061 0.000 1.096 267 F CA 1.528 59.571 58.000 0.072 0.000 1.275 267 F CB 0.223 39.294 39.000 0.119 0.000 1.008 267 F HN -0.047 nan 8.300 nan 0.000 0.480 268 E N -0.204 120.107 120.200 0.186 0.000 2.330 268 E HA 0.052 4.402 4.350 0.000 0.000 0.200 268 E C 0.323 176.945 176.600 0.036 0.000 0.922 268 E CA 0.148 56.611 56.400 0.105 0.000 0.935 268 E CB 0.001 29.825 29.700 0.206 0.000 0.917 268 E HN 0.177 nan 8.360 nan 0.000 0.491 269 E N 0.325 120.555 120.200 0.050 0.000 2.319 269 E HA 0.118 4.468 4.350 0.000 0.000 0.268 269 E C 1.256 177.872 176.600 0.026 0.000 1.050 269 E CA -0.167 56.247 56.400 0.024 0.000 0.878 269 E CB 1.151 30.862 29.700 0.018 0.000 1.066 269 E HN 0.161 nan 8.360 nan 0.000 0.406 270 I N 0.920 121.502 120.570 0.020 0.000 2.142 270 I HA -0.243 3.927 4.170 0.000 0.000 0.240 270 I C 0.544 176.796 176.117 0.225 0.000 1.078 270 I CA 1.353 62.712 61.300 0.098 0.000 1.343 270 I CB -0.058 38.017 38.000 0.126 0.000 1.046 270 I HN 0.443 nan 8.210 nan 0.000 0.405 271 Y N 0.054 120.373 120.300 0.031 0.000 2.373 271 Y HA 0.658 5.208 4.550 0.001 0.000 0.336 271 Y C -2.899 173.039 175.900 0.064 0.000 0.979 271 Y CA -4.107 54.017 58.100 0.041 0.000 1.080 271 Y CB -0.529 37.952 38.460 0.035 0.000 1.190 271 Y HN -0.174 nan 8.280 nan 0.000 0.446 272 P HA 0.293 nan 4.420 nan 0.000 0.274 272 P C -2.656 174.733 177.300 0.149 0.000 1.237 272 P CA -1.352 61.820 63.100 0.121 0.000 0.793 272 P CB 0.465 32.251 31.700 0.143 0.000 0.977 273 P HA 0.131 nan 4.420 nan 0.000 0.269 273 P C -0.261 177.172 177.300 0.222 0.000 1.209 273 P CA 0.168 63.335 63.100 0.111 0.000 0.776 273 P CB 0.204 31.789 31.700 -0.192 0.000 0.876 274 E N 0.334 120.634 120.200 0.167 0.000 2.458 274 E HA -0.048 4.302 4.350 0.000 0.000 0.264 274 E C 1.256 178.008 176.600 0.253 0.000 1.097 274 E CA -0.138 56.367 56.400 0.175 0.000 0.973 274 E CB 0.069 29.843 29.700 0.123 0.000 0.963 274 E HN 0.089 nan 8.360 nan 0.000 0.451 275 V N 2.094 122.141 119.914 0.222 0.000 2.324 275 V HA -0.350 3.770 4.120 0.000 0.000 0.250 275 V C 2.073 178.318 176.094 0.252 0.000 1.060 275 V CA 2.361 64.811 62.300 0.249 0.000 1.042 275 V CB -0.912 30.988 31.823 0.127 0.000 0.650 275 V HN 0.864 nan 8.190 nan 0.000 0.450 276 A N -0.314 122.607 122.820 0.169 0.000 1.948 276 A HA -0.255 4.065 4.320 0.000 0.000 0.220 276 A C 2.181 179.855 177.584 0.151 0.000 1.177 276 A CA 1.889 54.014 52.037 0.146 0.000 0.636 276 A CB -0.452 18.610 19.000 0.102 0.000 0.815 276 A HN 0.547 nan 8.150 nan 0.000 0.449 277 E N -0.696 119.555 120.200 0.085 0.000 2.153 277 E HA -0.157 4.193 4.350 0.000 0.000 0.194 277 E C 1.555 178.071 176.600 -0.141 0.000 0.988 277 E CA 0.992 57.364 56.400 -0.045 0.000 0.811 277 E CB -0.440 29.108 29.700 -0.254 0.000 0.746 277 E HN 0.763 nan 8.360 nan 0.000 0.466 278 F N 0.022 119.988 119.950 0.025 0.000 2.456 278 F HA -0.082 4.445 4.527 0.000 0.000 0.298 278 F C 2.279 178.165 175.800 0.143 0.000 1.104 278 F CA 0.273 58.299 58.000 0.044 0.000 1.435 278 F CB -0.160 38.843 39.000 0.005 0.000 1.078 278 F HN -0.147 nan 8.300 nan 0.000 0.546 279 V N -0.922 119.168 119.914 0.293 0.000 2.323 279 V HA -0.306 3.814 4.120 0.000 0.000 0.244 279 V C 2.069 178.308 176.094 0.243 0.000 1.041 279 V CA 1.712 64.166 62.300 0.256 0.000 1.025 279 V CB -0.939 31.010 31.823 0.209 0.000 0.656 279 V HN 0.363 nan 8.190 nan 0.000 0.451 280 Y N 1.869 122.239 120.300 0.118 0.000 2.207 280 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 280 Y C 2.265 178.252 175.900 0.145 0.000 1.156 280 Y CA 2.217 60.383 58.100 0.110 0.000 1.182 280 Y CB -0.275 38.246 38.460 0.101 0.000 0.979 280 Y HN 0.407 nan 8.280 nan 0.000 0.521 281 I N -1.741 118.973 120.570 0.239 0.000 2.756 281 I HA -0.092 4.078 4.170 0.000 0.000 0.262 281 I C 1.782 178.087 176.117 0.313 0.000 1.225 281 I CA 1.628 63.090 61.300 0.270 0.000 1.472 281 I CB -0.876 37.294 38.000 0.282 0.000 1.094 281 I HN 0.296 nan 8.210 nan 0.000 0.454 282 T N -3.152 111.532 114.554 0.216 0.000 3.144 282 T HA 0.075 4.425 4.350 0.000 0.000 0.249 282 T C 0.799 175.452 174.700 -0.078 0.000 1.089 282 T CA 0.222 62.370 62.100 0.079 0.000 0.989 282 T CB -0.417 68.556 68.868 0.174 0.000 0.992 282 T HN 0.450 nan 8.240 nan 0.000 0.540 283 D N 2.419 122.746 120.400 -0.121 0.000 2.870 283 D HA -0.163 4.477 4.640 0.000 0.000 0.228 283 D C -0.404 175.826 176.300 -0.116 0.000 1.147 283 D CA 1.226 55.120 54.000 -0.176 0.000 0.757 283 D CB -1.848 38.855 40.800 -0.160 0.000 1.091 283 D HN 0.720 nan 8.370 nan 0.000 0.429 284 D N -1.685 118.682 120.400 -0.055 0.000 2.772 284 D HA -0.244 4.396 4.640 0.000 0.000 0.233 284 D C 1.031 177.277 176.300 -0.091 0.000 1.143 284 D CA 1.249 55.240 54.000 -0.014 0.000 0.700 284 D CB -1.769 39.038 40.800 0.011 0.000 1.076 284 D HN 0.552 nan 8.370 nan 0.000 0.430 285 T N -2.280 112.150 114.554 -0.206 0.000 3.035 285 T HA -0.074 4.276 4.350 0.000 0.000 0.268 285 T C 0.432 174.781 174.700 -0.585 0.000 1.109 285 T CA 0.908 62.748 62.100 -0.434 0.000 1.119 285 T CB 0.112 68.609 68.868 -0.618 0.000 0.900 285 T HN 0.289 nan 8.240 nan 0.000 0.503 286 Y N 1.107 121.416 120.300 0.014 0.000 2.570 286 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 286 Y C 0.694 176.616 175.900 0.037 0.000 1.014 286 Y CA -1.391 56.722 58.100 0.023 0.000 1.063 286 Y CB 1.417 39.894 38.460 0.028 0.000 1.272 286 Y HN 0.005 nan 8.280 nan 0.000 0.477 287 T N -2.436 112.239 114.554 0.203 0.000 2.847 287 T HA 0.227 4.577 4.350 0.000 0.000 0.279 287 T C 1.073 175.849 174.700 0.127 0.000 0.984 287 T CA -0.761 61.418 62.100 0.131 0.000 0.988 287 T CB 1.353 70.275 68.868 0.090 0.000 1.040 287 T HN 0.803 nan 8.240 nan 0.000 0.528 288 K N 0.436 120.898 120.400 0.104 0.000 2.103 288 K HA -0.144 4.177 4.320 0.000 0.000 0.207 288 K C 2.233 178.872 176.600 0.065 0.000 1.048 288 K CA 1.431 57.774 56.287 0.093 0.000 0.930 288 K CB -0.168 32.383 32.500 0.085 0.000 0.716 288 K HN 0.675 nan 8.250 nan 0.000 0.444 289 K N 0.501 120.934 120.400 0.055 0.000 2.097 289 K HA -0.147 4.174 4.320 0.000 0.000 0.205 289 K C 2.159 178.772 176.600 0.022 0.000 1.050 289 K CA 1.458 57.765 56.287 0.034 0.000 0.938 289 K CB 0.103 32.621 32.500 0.030 0.000 0.718 289 K HN 0.223 nan 8.250 nan 0.000 0.442 290 Q N -0.220 119.602 119.800 0.036 0.000 2.084 290 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 290 Q C 2.044 178.021 176.000 -0.039 0.000 0.978 290 Q CA 1.628 57.438 55.803 0.012 0.000 0.844 290 Q CB 0.046 28.823 28.738 0.064 0.000 0.898 290 Q HN 0.137 nan 8.270 nan 0.000 0.426 291 V N 0.742 120.647 119.914 -0.015 0.000 2.287 291 V HA -0.254 3.866 4.120 0.000 0.000 0.248 291 V C 2.085 178.144 176.094 -0.058 0.000 1.053 291 V CA 1.337 63.608 62.300 -0.049 0.000 1.027 291 V CB -0.419 31.416 31.823 0.020 0.000 0.646 291 V HN 0.306 nan 8.190 nan 0.000 0.447 292 L N 0.515 121.725 121.223 -0.021 0.000 2.141 292 L HA -0.078 4.263 4.340 0.000 0.000 0.209 292 L C 2.619 179.485 176.870 -0.006 0.000 1.094 292 L CA 1.788 56.620 54.840 -0.013 0.000 0.763 292 L CB -1.033 41.033 42.059 0.012 0.000 0.908 292 L HN 0.468 nan 8.230 nan 0.000 0.437 293 R N -1.630 118.857 120.500 -0.022 0.000 2.200 293 R HA -0.064 4.276 4.340 0.000 0.000 0.208 293 R C 1.941 178.222 176.300 -0.031 0.000 1.033 293 R CA 0.765 56.846 56.100 -0.032 0.000 1.000 293 R CB -0.642 29.616 30.300 -0.070 0.000 0.906 293 R HN 0.189 nan 8.270 nan 0.000 0.462 294 M N 2.275 121.833 119.600 -0.070 0.000 2.200 294 M HA -0.065 4.416 4.480 0.000 0.000 0.265 294 M C 2.096 178.320 176.300 -0.126 0.000 1.066 294 M CA 1.614 56.844 55.300 -0.116 0.000 1.127 294 M CB -0.186 32.295 32.600 -0.199 0.000 1.379 294 M HN 0.267 nan 8.290 nan 0.000 0.420 295 E N -1.123 119.011 120.200 -0.109 0.000 2.049 295 E HA -0.347 4.003 4.350 0.000 0.000 0.198 295 E C 2.041 178.591 176.600 -0.084 0.000 1.007 295 E CA 2.044 58.371 56.400 -0.121 0.000 0.809 295 E CB -0.431 29.208 29.700 -0.101 0.000 0.749 295 E HN 0.808 nan 8.360 nan 0.000 0.450 296 H N -0.552 118.448 119.070 -0.116 0.000 2.352 296 H HA -0.154 4.402 4.556 0.000 0.000 0.299 296 H C 2.150 177.418 175.328 -0.101 0.000 1.097 296 H CA 1.603 57.595 56.048 -0.095 0.000 1.311 296 H CB -0.010 29.730 29.762 -0.038 0.000 1.377 296 H HN 0.241 nan 8.280 nan 0.000 0.504 297 L N 0.045 121.362 121.223 0.157 0.000 2.109 297 L HA -0.075 4.265 4.340 0.000 0.000 0.207 297 L C 2.161 179.101 176.870 0.118 0.000 1.086 297 L CA 1.028 55.964 54.840 0.161 0.000 0.760 297 L CB -0.429 41.722 42.059 0.153 0.000 0.910 297 L HN 0.243 nan 8.230 nan 0.000 0.437 298 V N -0.513 119.393 119.914 -0.014 0.000 2.358 298 V HA -0.273 3.847 4.120 0.000 0.000 0.246 298 V C 2.541 178.525 176.094 -0.184 0.000 1.047 298 V CA 1.797 64.064 62.300 -0.054 0.000 1.035 298 V CB -0.525 31.137 31.823 -0.268 0.000 0.658 298 V HN 0.397 nan 8.190 nan 0.000 0.452 299 L N -0.026 120.979 121.223 -0.363 0.000 2.042 299 L HA -0.236 4.104 4.340 0.000 0.000 0.210 299 L C 2.652 179.147 176.870 -0.625 0.000 1.076 299 L CA 1.994 56.400 54.840 -0.724 0.000 0.749 299 L CB -0.640 40.758 42.059 -1.101 0.000 0.893 299 L HN 0.316 nan 8.230 nan 0.000 0.432 300 K N 0.111 120.311 120.400 -0.333 0.000 2.032 300 K HA -0.178 4.143 4.320 0.000 0.000 0.209 300 K C 1.952 178.512 176.600 -0.067 0.000 1.048 300 K CA 1.755 57.971 56.287 -0.117 0.000 0.927 300 K CB -0.039 32.466 32.500 0.009 0.000 0.712 300 K HN 0.134 nan 8.250 nan 0.000 0.441 301 V N 1.554 121.441 119.914 -0.045 0.000 2.548 301 V HA -0.157 3.963 4.120 0.000 0.000 0.249 301 V C 2.067 178.121 176.094 -0.067 0.000 1.055 301 V CA 1.158 63.426 62.300 -0.054 0.000 1.065 301 V CB -0.155 31.622 31.823 -0.077 0.000 0.681 301 V HN 0.324 nan 8.190 nan 0.000 0.462 302 L N 0.691 121.858 121.223 -0.093 0.000 2.591 302 L HA 0.063 4.403 4.340 0.000 0.000 0.228 302 L C 1.424 178.238 176.870 -0.094 0.000 1.133 302 L CA 0.866 55.636 54.840 -0.116 0.000 0.880 302 L CB -0.838 41.093 42.059 -0.213 0.000 1.033 302 L HN 0.698 nan 8.230 nan 0.000 0.450 303 T N -3.663 110.854 114.554 -0.062 0.000 3.852 303 T HA -0.331 4.019 4.350 0.000 0.000 0.361 303 T C 0.429 175.253 174.700 0.207 0.000 0.759 303 T CA 0.768 62.916 62.100 0.080 0.000 1.899 303 T CB -2.728 66.179 68.868 0.064 0.000 1.822 303 T HN 0.373 nan 8.240 nan 0.000 0.778 304 F N -1.384 118.505 119.950 -0.102 0.000 2.973 304 F HA -0.161 4.366 4.527 0.000 0.000 0.299 304 F C 0.583 176.317 175.800 -0.110 0.000 0.737 304 F CA 1.169 59.104 58.000 -0.109 0.000 1.151 304 F CB -1.552 37.404 39.000 -0.073 0.000 1.440 304 F HN 0.488 nan 8.300 nan 0.000 0.367 305 D N 1.947 122.343 120.400 -0.007 0.000 2.483 305 D HA 0.334 4.974 4.640 0.000 0.000 0.220 305 D C 1.139 177.350 176.300 -0.147 0.000 1.173 305 D CA 0.023 54.002 54.000 -0.035 0.000 0.964 305 D CB 0.345 41.136 40.800 -0.016 0.000 1.046 305 D HN 0.335 nan 8.370 nan 0.000 0.517 306 L N 0.359 121.456 121.223 -0.209 0.000 2.664 306 L HA 0.213 4.553 4.340 0.000 0.000 0.233 306 L C 1.353 177.920 176.870 -0.506 0.000 1.113 306 L CA 0.012 54.606 54.840 -0.409 0.000 0.896 306 L CB 0.403 42.150 42.059 -0.519 0.000 1.163 306 L HN 0.156 nan 8.230 nan 0.000 0.497 307 A N 1.350 123.961 122.820 -0.348 0.000 3.135 307 A HA 0.574 4.895 4.320 0.000 0.000 0.253 307 A C 0.738 178.276 177.584 -0.077 0.000 1.638 307 A CA -0.197 51.705 52.037 -0.224 0.000 1.295 307 A CB -0.662 18.419 19.000 0.136 0.000 1.106 307 A HN 0.200 nan 8.150 nan 0.000 0.648 308 A N 1.798 124.568 122.820 -0.082 0.000 2.366 308 A HA 0.617 4.938 4.320 0.000 0.000 0.272 308 A C -2.499 175.069 177.584 -0.027 0.000 1.135 308 A CA -1.419 50.605 52.037 -0.022 0.000 0.804 308 A CB -0.075 18.944 19.000 0.031 0.000 1.064 308 A HN 0.416 nan 8.150 nan 0.000 0.499 309 P HA 0.243 nan 4.420 nan 0.000 0.268 309 P C 0.128 177.444 177.300 0.028 0.000 1.205 309 P CA 0.279 63.355 63.100 -0.041 0.000 0.771 309 P CB 0.838 32.540 31.700 0.004 0.000 0.858 310 T N -2.127 112.418 114.554 -0.016 0.000 2.907 310 T HA 0.294 4.645 4.350 0.000 0.000 0.290 310 T C 1.017 175.752 174.700 0.059 0.000 1.066 310 T CA -0.754 61.364 62.100 0.030 0.000 1.012 310 T CB 0.538 69.372 68.868 -0.056 0.000 1.184 310 T HN -0.039 nan 8.240 nan 0.000 0.522 311 V N 1.432 121.385 119.914 0.064 0.000 2.332 311 V HA -0.176 3.944 4.120 0.000 0.000 0.248 311 V C 2.768 178.767 176.094 -0.157 0.000 1.055 311 V CA 2.571 64.889 62.300 0.030 0.000 1.038 311 V CB -1.236 30.644 31.823 0.094 0.000 0.651 311 V HN 1.010 nan 8.190 nan 0.000 0.450 312 N N -0.311 118.124 118.700 -0.442 0.000 2.244 312 N HA -0.189 4.551 4.740 0.000 0.000 0.183 312 N C 1.877 177.200 175.510 -0.311 0.000 1.016 312 N CA 1.464 54.241 53.050 -0.455 0.000 0.866 312 N CB -0.084 37.944 38.487 -0.766 0.000 0.980 312 N HN 0.585 nan 8.380 nan 0.000 0.430 313 Q N -1.116 118.509 119.800 -0.292 0.000 2.049 313 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 313 Q C 1.575 177.314 176.000 -0.435 0.000 0.971 313 Q CA 1.382 56.988 55.803 -0.328 0.000 0.833 313 Q CB -0.187 28.330 28.738 -0.368 0.000 0.896 313 Q HN 0.392 nan 8.270 nan 0.000 0.434 314 F N 0.738 120.476 119.950 -0.353 0.000 2.134 314 F HA -0.188 4.340 4.527 0.001 0.000 0.299 314 F C 2.041 177.257 175.800 -0.974 0.000 1.097 314 F CA 1.022 58.657 58.000 -0.608 0.000 1.264 314 F CB -0.283 38.388 39.000 -0.548 0.000 1.001 314 F HN 0.034 nan 8.300 nan 0.000 0.479 315 L N -0.834 120.059 121.223 -0.551 0.000 2.046 315 L HA -0.236 4.104 4.340 0.000 0.000 0.208 315 L C 2.374 178.606 176.870 -1.064 0.000 1.077 315 L CA 1.659 56.075 54.840 -0.708 0.000 0.747 315 L CB -1.036 40.714 42.059 -0.517 0.000 0.896 315 L HN 0.139 nan 8.230 nan 0.000 0.432 316 T N -1.088 113.056 114.554 -0.683 0.000 2.746 316 T HA -0.192 4.158 4.350 0.000 0.000 0.267 316 T C 1.886 176.480 174.700 -0.176 0.000 1.039 316 T CA 1.074 62.937 62.100 -0.395 0.000 1.142 316 T CB -0.096 68.682 68.868 -0.150 0.000 0.866 316 T HN 0.315 nan 8.240 nan 0.000 0.444 317 Q N 0.005 119.692 119.800 -0.188 0.000 2.123 317 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 317 Q C 2.057 178.168 176.000 0.185 0.000 0.966 317 Q CA 1.145 56.955 55.803 0.011 0.000 0.845 317 Q CB -0.466 28.232 28.738 -0.068 0.000 0.907 317 Q HN 0.593 nan 8.270 nan 0.000 0.439 318 Y N -0.332 119.896 120.300 -0.120 0.000 2.293 318 Y HA -0.104 4.447 4.550 0.001 0.000 0.291 318 Y C 2.042 177.924 175.900 -0.029 0.000 1.137 318 Y CA -0.164 57.794 58.100 -0.236 0.000 1.202 318 Y CB -0.741 37.464 38.460 -0.425 0.000 0.990 318 Y HN 0.025 nan 8.280 nan 0.000 0.537 319 F N -0.184 119.882 119.950 0.193 0.000 2.307 319 F HA -0.163 4.364 4.527 0.000 0.000 0.301 319 F C 1.996 177.922 175.800 0.210 0.000 1.076 319 F CA 0.434 58.581 58.000 0.245 0.000 1.383 319 F CB -1.444 37.694 39.000 0.230 0.000 1.055 319 F HN 0.050 nan 8.300 nan 0.000 0.526 320 L N -0.999 120.464 121.223 0.401 0.000 2.549 320 L HA -0.160 4.180 4.340 0.000 0.000 0.229 320 L C 1.392 178.316 176.870 0.089 0.000 1.158 320 L CA 0.907 55.882 54.840 0.226 0.000 0.842 320 L CB -0.632 41.531 42.059 0.174 0.000 0.952 320 L HN 0.270 nan 8.230 nan 0.000 0.452 321 H N -0.985 118.134 119.070 0.080 0.000 2.505 321 H HA 0.232 4.789 4.556 0.000 0.000 0.286 321 H C 0.211 175.595 175.328 0.093 0.000 1.072 321 H CA -0.275 55.781 56.048 0.013 0.000 1.141 321 H CB 0.599 30.297 29.762 -0.106 0.000 1.550 321 H HN 0.389 nan 8.280 nan 0.000 0.547 322 Q N 1.596 121.555 119.800 0.265 0.000 2.314 322 Q HA 0.100 4.441 4.340 0.000 0.000 0.258 322 Q C -0.442 175.627 176.000 0.116 0.000 0.954 322 Q CA 0.120 56.068 55.803 0.242 0.000 0.890 322 Q CB 1.130 30.002 28.738 0.223 0.000 1.210 322 Q HN 0.393 nan 8.270 nan 0.000 0.410 323 Q N 2.443 122.299 119.800 0.093 0.000 2.558 323 Q HA 0.355 4.695 4.340 0.000 0.000 0.252 323 Q C -2.259 173.760 176.000 0.031 0.000 1.015 323 Q CA -1.233 54.597 55.803 0.044 0.000 0.720 323 Q CB 0.826 29.584 28.738 0.034 0.000 1.215 323 Q HN 0.403 nan 8.270 nan 0.000 0.500 324 P HA 0.597 nan 4.420 nan 0.000 0.287 324 P C -0.861 176.451 177.300 0.020 0.000 1.296 324 P CA -0.938 62.172 63.100 0.016 0.000 0.811 324 P CB 0.727 32.428 31.700 0.002 0.000 1.211 325 A N 1.279 124.109 122.820 0.017 0.000 2.477 325 A HA 0.278 4.599 4.320 0.000 0.000 0.246 325 A C 0.305 177.866 177.584 -0.038 0.000 1.078 325 A CA -0.069 51.972 52.037 0.007 0.000 0.770 325 A CB -0.686 18.320 19.000 0.011 0.000 1.011 325 A HN 0.635 nan 8.150 nan 0.000 0.494 326 N N 1.505 120.159 118.700 -0.077 0.000 2.480 326 N HA 0.155 4.895 4.740 0.000 0.000 0.289 326 N C 0.500 175.901 175.510 -0.182 0.000 1.073 326 N CA -0.086 52.895 53.050 -0.116 0.000 0.885 326 N CB 1.655 40.083 38.487 -0.098 0.000 1.421 326 N HN 0.700 nan 8.380 nan 0.000 0.503 327 C N 3.147 122.309 119.300 -0.232 0.000 2.495 327 C HA 0.229 4.689 4.460 0.000 0.000 0.275 327 C C 2.007 176.782 174.990 -0.357 0.000 1.392 327 C CA 0.069 58.909 59.018 -0.296 0.000 1.766 327 C CB -0.508 27.031 27.740 -0.336 0.000 1.933 327 C HN 0.683 nan 8.230 nan 0.000 0.519 328 K N 1.469 121.656 120.400 -0.354 0.000 2.097 328 K HA -0.050 4.270 4.320 0.000 0.000 0.206 328 K C 2.129 178.675 176.600 -0.089 0.000 1.049 328 K CA 1.453 57.638 56.287 -0.170 0.000 0.933 328 K CB -0.238 32.187 32.500 -0.125 0.000 0.717 328 K HN 0.465 nan 8.250 nan 0.000 0.442 329 V N 1.920 121.754 119.914 -0.134 0.000 2.295 329 V HA -0.252 3.869 4.120 0.000 0.000 0.246 329 V C 2.065 178.092 176.094 -0.111 0.000 1.049 329 V CA 1.785 64.006 62.300 -0.132 0.000 1.024 329 V CB -0.403 31.311 31.823 -0.180 0.000 0.648 329 V HN 0.337 nan 8.190 nan 0.000 0.447 330 E N 0.097 120.149 120.200 -0.247 0.000 2.038 330 E HA -0.201 4.149 4.350 0.000 0.000 0.195 330 E C 2.434 179.076 176.600 0.070 0.000 1.000 330 E CA 1.743 57.889 56.400 -0.424 0.000 0.803 330 E CB -0.275 29.002 29.700 -0.705 0.000 0.750 330 E HN 0.503 nan 8.360 nan 0.000 0.448 331 S N 0.984 116.771 115.700 0.146 0.000 2.370 331 S HA -0.158 4.312 4.470 0.000 0.000 0.226 331 S C 1.920 176.640 174.600 0.201 0.000 1.033 331 S CA 0.820 59.215 58.200 0.324 0.000 1.011 331 S CB -0.213 63.278 63.200 0.484 0.000 0.852 331 S HN 0.138 nan 8.310 nan 0.000 0.457 332 L N 1.760 123.042 121.223 0.099 0.000 2.093 332 L HA 0.108 4.448 4.340 0.000 0.000 0.208 332 L C 2.291 179.186 176.870 0.041 0.000 1.085 332 L CA 1.685 56.540 54.840 0.024 0.000 0.755 332 L CB -1.032 41.020 42.059 -0.010 0.000 0.904 332 L HN 0.229 nan 8.230 nan 0.000 0.435 333 A N -0.734 122.158 122.820 0.120 0.000 1.902 333 A HA -0.194 4.126 4.320 0.000 0.000 0.217 333 A C 2.201 179.886 177.584 0.169 0.000 1.181 333 A CA 1.970 54.126 52.037 0.198 0.000 0.623 333 A CB -0.494 18.783 19.000 0.461 0.000 0.818 333 A HN 0.458 nan 8.150 nan 0.000 0.443 334 M N -1.637 118.101 119.600 0.231 0.000 2.086 334 M HA -0.104 4.376 4.480 0.000 0.000 0.261 334 M C 2.153 178.385 176.300 -0.113 0.000 1.067 334 M CA 1.391 56.790 55.300 0.165 0.000 1.116 334 M CB -1.408 31.391 32.600 0.332 0.000 1.348 334 M HN 0.554 nan 8.290 nan 0.000 0.407 335 F N 1.554 121.119 119.950 -0.642 0.000 2.065 335 F HA -0.233 4.294 4.527 0.000 0.000 0.298 335 F C 2.084 177.561 175.800 -0.539 0.000 1.112 335 F CA 1.698 59.059 58.000 -1.064 0.000 1.212 335 F CB -0.557 37.832 39.000 -1.019 0.000 0.975 335 F HN 0.014 nan 8.300 nan 0.000 0.476 336 L N -0.227 120.714 121.223 -0.469 0.000 2.056 336 L HA -0.098 4.242 4.340 0.000 0.000 0.207 336 L C 2.842 179.477 176.870 -0.392 0.000 1.078 336 L CA 1.195 55.731 54.840 -0.508 0.000 0.749 336 L CB -1.627 40.247 42.059 -0.307 0.000 0.901 336 L HN 0.353 nan 8.230 nan 0.000 0.433 337 G N -0.280 108.391 108.800 -0.216 0.000 2.446 337 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 337 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 337 G C 1.456 176.265 174.900 -0.152 0.000 1.168 337 G CA 0.708 45.742 45.100 -0.110 0.000 0.771 337 G HN 0.404 nan 8.290 nan 0.000 0.551 338 E N -0.090 119.992 120.200 -0.196 0.000 2.107 338 E HA 0.032 4.382 4.350 0.000 0.000 0.191 338 E C 2.619 179.013 176.600 -0.344 0.000 0.982 338 E CA 0.177 56.433 56.400 -0.239 0.000 0.809 338 E CB -0.171 29.452 29.700 -0.129 0.000 0.756 338 E HN 0.364 nan 8.360 nan 0.000 0.459 339 L N 1.171 122.098 121.223 -0.494 0.000 2.081 339 L HA -0.217 4.123 4.340 0.000 0.000 0.212 339 L C 2.677 179.290 176.870 -0.429 0.000 1.080 339 L CA 1.480 56.020 54.840 -0.501 0.000 0.754 339 L CB -0.617 41.056 42.059 -0.644 0.000 0.893 339 L HN 0.231 nan 8.230 nan 0.000 0.433 340 S N -0.363 115.014 115.700 -0.540 0.000 2.447 340 S HA -0.090 4.380 4.470 0.000 0.000 0.233 340 S C 1.826 176.244 174.600 -0.302 0.000 1.006 340 S CA 0.539 58.284 58.200 -0.759 0.000 0.957 340 S CB -0.467 62.158 63.200 -0.958 0.000 0.773 340 S HN 0.411 nan 8.310 nan 0.000 0.507 341 L N 0.579 121.660 121.223 -0.236 0.000 2.275 341 L HA 0.031 4.371 4.340 0.000 0.000 0.215 341 L C 2.161 178.997 176.870 -0.056 0.000 1.119 341 L CA 0.515 55.270 54.840 -0.142 0.000 0.790 341 L CB -0.484 41.435 42.059 -0.233 0.000 0.919 341 L HN 0.323 nan 8.230 nan 0.000 0.443 342 I N -0.850 119.680 120.570 -0.067 0.000 2.406 342 I HA -0.069 4.101 4.170 0.000 0.000 0.249 342 I C 0.302 176.468 176.117 0.082 0.000 1.122 342 I CA 1.040 62.332 61.300 -0.013 0.000 1.431 342 I CB -0.514 37.425 38.000 -0.102 0.000 1.087 342 I HN 0.169 nan 8.210 nan 0.000 0.424 343 D N 1.421 121.909 120.400 0.147 0.000 2.472 343 D HA 0.374 5.014 4.640 0.000 0.000 0.234 343 D C 1.143 177.564 176.300 0.202 0.000 1.088 343 D CA -0.017 54.108 54.000 0.208 0.000 0.882 343 D CB 2.033 43.006 40.800 0.289 0.000 1.037 343 D HN -0.022 nan 8.370 nan 0.000 0.520 344 A N 2.471 125.353 122.820 0.104 0.000 1.883 344 A HA -0.174 4.146 4.320 0.000 0.000 0.217 344 A C 1.053 178.628 177.584 -0.014 0.000 1.186 344 A CA 1.231 53.297 52.037 0.048 0.000 0.624 344 A CB -0.087 18.899 19.000 -0.024 0.000 0.822 344 A HN 0.432 nan 8.150 nan 0.000 0.444 345 D N -1.021 119.352 120.400 -0.045 0.000 2.317 345 D HA 0.360 5.001 4.640 0.000 0.000 0.234 345 D C -1.770 174.459 176.300 -0.118 0.000 1.112 345 D CA -2.128 51.813 54.000 -0.098 0.000 0.840 345 D CB 1.360 42.104 40.800 -0.094 0.000 1.078 345 D HN 0.106 nan 8.370 nan 0.000 0.486 346 P HA 0.022 nan 4.420 nan 0.000 0.257 346 P C 0.624 177.758 177.300 -0.278 0.000 1.241 346 P CA 0.184 63.090 63.100 -0.324 0.000 0.816 346 P CB 0.179 31.650 31.700 -0.383 0.000 1.150 347 Y N -0.338 120.013 120.300 0.086 0.000 2.509 347 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 347 Y C 2.075 178.030 175.900 0.092 0.000 1.133 347 Y CA 0.383 58.591 58.100 0.181 0.000 1.283 347 Y CB -1.002 37.535 38.460 0.129 0.000 1.001 347 Y HN -0.165 nan 8.280 nan 0.000 0.555 348 L N 0.363 121.642 121.223 0.094 0.000 2.353 348 L HA -0.165 4.175 4.340 0.000 0.000 0.220 348 L C 1.911 178.739 176.870 -0.070 0.000 1.133 348 L CA 1.397 56.259 54.840 0.037 0.000 0.798 348 L CB -0.619 41.449 42.059 0.014 0.000 0.922 348 L HN 0.122 nan 8.230 nan 0.000 0.445 349 K N -1.497 118.749 120.400 -0.256 0.000 2.283 349 K HA -0.086 4.234 4.320 0.000 0.000 0.202 349 K C -0.341 175.988 176.600 -0.452 0.000 1.048 349 K CA 0.683 56.691 56.287 -0.466 0.000 0.948 349 K CB -0.004 32.000 32.500 -0.827 0.000 0.742 349 K HN 0.154 nan 8.250 nan 0.000 0.458 350 Y N 0.467 120.768 120.300 0.002 0.000 2.377 350 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 350 Y C 0.370 176.267 175.900 -0.006 0.000 1.011 350 Y CA -1.120 56.972 58.100 -0.013 0.000 1.093 350 Y CB 0.885 39.350 38.460 0.010 0.000 1.201 350 Y HN -0.206 nan 8.280 nan 0.000 0.455 351 L N 4.839 126.132 121.223 0.115 0.000 2.467 351 L HA 0.103 4.443 4.340 0.000 0.000 0.270 351 L C -1.356 175.531 176.870 0.028 0.000 1.205 351 L CA -1.379 53.491 54.840 0.051 0.000 0.828 351 L CB 0.526 42.590 42.059 0.008 0.000 1.101 351 L HN 0.483 nan 8.230 nan 0.000 0.479 352 P HA -0.183 nan 4.420 nan 0.000 0.216 352 P C 1.530 178.733 177.300 -0.162 0.000 1.150 352 P CA 1.430 64.541 63.100 0.019 0.000 0.843 352 P CB 0.103 31.901 31.700 0.163 0.000 0.787 353 S N -1.455 113.914 115.700 -0.552 0.000 2.399 353 S HA -0.109 4.361 4.470 0.000 0.000 0.231 353 S C 1.937 176.508 174.600 -0.048 0.000 1.022 353 S CA 1.354 59.113 58.200 -0.736 0.000 0.983 353 S CB -1.670 60.971 63.200 -0.932 0.000 0.803 353 S HN -0.023 nan 8.310 nan 0.000 0.480 354 V N 2.198 122.048 119.914 -0.107 0.000 2.323 354 V HA -0.039 4.081 4.120 0.000 0.000 0.244 354 V C 2.468 178.451 176.094 -0.186 0.000 1.041 354 V CA 1.582 63.743 62.300 -0.233 0.000 1.025 354 V CB -0.771 30.895 31.823 -0.262 0.000 0.656 354 V HN 0.458 nan 8.190 nan 0.000 0.451 355 I N 0.863 121.368 120.570 -0.108 0.000 2.208 355 I HA -0.275 3.895 4.170 0.000 0.000 0.245 355 I C 2.684 178.778 176.117 -0.037 0.000 1.097 355 I CA 1.622 62.865 61.300 -0.095 0.000 1.363 355 I CB -0.615 37.365 38.000 -0.034 0.000 1.051 355 I HN 0.297 nan 8.210 nan 0.000 0.413 356 A N 0.965 123.803 122.820 0.029 0.000 1.902 356 A HA -0.115 4.205 4.320 0.000 0.000 0.217 356 A C 2.452 180.247 177.584 0.351 0.000 1.181 356 A CA 1.867 53.986 52.037 0.136 0.000 0.623 356 A CB -1.405 17.605 19.000 0.015 0.000 0.818 356 A HN 0.464 nan 8.150 nan 0.000 0.443 357 G N -0.426 108.536 108.800 0.271 0.000 2.459 357 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 357 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 357 G C 1.770 176.518 174.900 -0.254 0.000 1.183 357 G CA 1.543 46.549 45.100 -0.156 0.000 0.776 357 G HN 0.816 nan 8.290 nan 0.000 0.552 358 A N 1.016 123.709 122.820 -0.211 0.000 1.933 358 A HA 0.307 4.628 4.320 0.000 0.000 0.218 358 A C 2.791 180.392 177.584 0.028 0.000 1.175 358 A CA 2.194 54.142 52.037 -0.148 0.000 0.628 358 A CB -0.699 18.180 19.000 -0.203 0.000 0.814 358 A HN 0.788 nan 8.150 nan 0.000 0.444 359 A N -1.309 121.550 122.820 0.065 0.000 1.930 359 A HA 0.007 4.327 4.320 0.000 0.000 0.217 359 A C 2.032 179.755 177.584 0.231 0.000 1.175 359 A CA 1.511 53.607 52.037 0.098 0.000 0.627 359 A CB -0.642 18.399 19.000 0.068 0.000 0.815 359 A HN 0.640 nan 8.150 nan 0.000 0.443 360 F N 0.034 120.129 119.950 0.241 0.000 2.084 360 F HA -0.119 4.408 4.527 0.000 0.000 0.296 360 F C 2.234 178.239 175.800 0.341 0.000 1.111 360 F CA 2.216 60.443 58.000 0.379 0.000 1.224 360 F CB -0.599 38.755 39.000 0.590 0.000 0.991 360 F HN 0.487 nan 8.300 nan 0.000 0.471 361 H N -0.085 119.189 119.070 0.339 0.000 2.265 361 H HA -0.228 4.328 4.556 0.000 0.000 0.295 361 H C 2.121 177.506 175.328 0.094 0.000 1.084 361 H CA 2.582 58.753 56.048 0.206 0.000 1.261 361 H CB -0.719 29.117 29.762 0.125 0.000 1.360 361 H HN 0.309 nan 8.280 nan 0.000 0.487 362 L N 0.458 121.725 121.223 0.074 0.000 2.042 362 L HA -0.083 4.258 4.340 0.000 0.000 0.210 362 L C 2.482 179.375 176.870 0.039 0.000 1.076 362 L CA 2.051 56.929 54.840 0.063 0.000 0.749 362 L CB -1.336 40.800 42.059 0.128 0.000 0.893 362 L HN 0.474 nan 8.230 nan 0.000 0.432 363 A N -0.869 121.943 122.820 -0.014 0.000 1.877 363 A HA -0.192 4.128 4.320 0.000 0.000 0.216 363 A C 2.242 179.756 177.584 -0.117 0.000 1.186 363 A CA 1.847 53.854 52.037 -0.051 0.000 0.620 363 A CB -0.991 17.989 19.000 -0.034 0.000 0.822 363 A HN 0.457 nan 8.150 nan 0.000 0.443 364 L N -1.686 119.396 121.223 -0.235 0.000 2.017 364 L HA -0.146 4.195 4.340 0.000 0.000 0.208 364 L C 2.326 179.114 176.870 -0.136 0.000 1.073 364 L CA 2.355 57.045 54.840 -0.249 0.000 0.745 364 L CB -0.861 40.983 42.059 -0.357 0.000 0.894 364 L HN 0.532 nan 8.230 nan 0.000 0.432 365 Y N -0.010 120.114 120.300 -0.293 0.000 2.145 365 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 365 Y C 2.444 178.276 175.900 -0.113 0.000 1.145 365 Y CA 2.354 60.306 58.100 -0.247 0.000 1.148 365 Y CB -0.791 37.425 38.460 -0.408 0.000 0.981 365 Y HN 0.203 nan 8.280 nan 0.000 0.507 366 T N -0.483 114.032 114.554 -0.066 0.000 2.759 366 T HA -0.166 4.185 4.350 0.000 0.000 0.269 366 T C 1.974 176.607 174.700 -0.112 0.000 1.042 366 T CA 1.750 63.814 62.100 -0.061 0.000 1.140 366 T CB -0.607 68.363 68.868 0.169 0.000 0.864 366 T HN 0.224 nan 8.240 nan 0.000 0.455 367 V N 1.331 121.185 119.914 -0.101 0.000 2.599 367 V HA -0.012 4.108 4.120 0.000 0.000 0.245 367 V C 2.629 178.656 176.094 -0.111 0.000 1.046 367 V CA 1.837 64.084 62.300 -0.089 0.000 1.065 367 V CB -0.319 31.454 31.823 -0.083 0.000 0.703 367 V HN 0.716 nan 8.190 nan 0.000 0.464 368 T N -4.596 109.877 114.554 -0.134 0.000 2.986 368 T HA 0.355 4.705 4.350 0.000 0.000 0.264 368 T C 1.513 176.134 174.700 -0.133 0.000 0.964 368 T CA 0.991 63.024 62.100 -0.111 0.000 0.895 368 T CB 1.035 69.857 68.868 -0.077 0.000 1.163 368 T HN 0.894 nan 8.240 nan 0.000 0.517 369 G N 1.420 110.084 108.800 -0.226 0.000 2.162 369 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 369 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 369 G C -0.045 174.866 174.900 0.018 0.000 0.976 369 G CA 0.444 45.404 45.100 -0.233 0.000 0.655 369 G HN 0.713 nan 8.290 nan 0.000 0.533 370 Q N -0.383 119.429 119.800 0.020 0.000 2.189 370 Q HA 0.712 5.052 4.340 0.000 0.000 0.193 370 Q C 0.234 176.315 176.000 0.135 0.000 1.034 370 Q CA 0.220 56.069 55.803 0.077 0.000 1.062 370 Q CB 1.254 30.015 28.738 0.038 0.000 1.118 370 Q HN 0.261 nan 8.270 nan 0.000 0.569 371 S N -0.984 114.825 115.700 0.182 0.000 2.588 371 S HA 0.232 4.702 4.470 0.000 0.000 0.275 371 S C -1.779 173.087 174.600 0.443 0.000 1.130 371 S CA -0.742 57.658 58.200 0.334 0.000 0.855 371 S CB 0.684 64.090 63.200 0.342 0.000 1.116 371 S HN 0.659 nan 8.310 nan 0.000 0.472 372 W N 6.246 127.832 121.300 0.477 0.000 2.639 372 W HA 0.045 4.705 4.660 0.000 0.000 0.361 372 W C -2.455 174.184 176.519 0.199 0.000 1.204 372 W CA -0.634 56.915 57.345 0.341 0.000 1.221 372 W CB 0.175 29.753 29.460 0.198 0.000 1.261 372 W HN 0.444 nan 8.180 nan 0.000 0.586 373 P HA -0.037 nan 4.420 nan 0.000 0.271 373 P C 0.272 177.375 177.300 -0.327 0.000 1.218 373 P CA 0.383 63.392 63.100 -0.152 0.000 0.780 373 P CB 1.018 32.675 31.700 -0.070 0.000 0.901 374 E N 1.498 121.603 120.200 -0.158 0.000 2.160 374 E HA -0.183 4.168 4.350 0.000 0.000 0.195 374 E C 1.996 178.489 176.600 -0.178 0.000 0.991 374 E CA 2.031 58.348 56.400 -0.139 0.000 0.810 374 E CB -0.534 29.133 29.700 -0.055 0.000 0.742 374 E HN 0.537 nan 8.360 nan 0.000 0.466 375 S N -0.190 115.419 115.700 -0.153 0.000 2.370 375 S HA -0.174 4.296 4.470 0.000 0.000 0.226 375 S C 2.010 176.451 174.600 -0.265 0.000 1.033 375 S CA 1.112 59.252 58.200 -0.100 0.000 1.011 375 S CB -0.503 62.731 63.200 0.057 0.000 0.852 375 S HN 0.280 nan 8.310 nan 0.000 0.457 376 L N 0.410 121.296 121.223 -0.561 0.000 2.240 376 L HA 0.143 4.484 4.340 0.000 0.000 0.211 376 L C 2.425 178.889 176.870 -0.676 0.000 1.106 376 L CA 0.683 54.974 54.840 -0.914 0.000 0.793 376 L CB -0.465 40.616 42.059 -1.631 0.000 0.927 376 L HN 0.306 nan 8.230 nan 0.000 0.446 377 I N -0.550 119.705 120.570 -0.524 0.000 2.315 377 I HA -0.269 3.901 4.170 0.000 0.000 0.248 377 I C 2.687 178.751 176.117 -0.087 0.000 1.117 377 I CA 1.209 62.427 61.300 -0.137 0.000 1.404 377 I CB -0.257 37.722 38.000 -0.036 0.000 1.071 377 I HN 0.173 nan 8.210 nan 0.000 0.419 378 R N 0.518 120.945 120.500 -0.122 0.000 2.066 378 R HA -0.147 4.193 4.340 0.000 0.000 0.232 378 R C 2.389 178.642 176.300 -0.079 0.000 1.131 378 R CA 1.132 57.190 56.100 -0.069 0.000 0.955 378 R CB -0.315 29.955 30.300 -0.050 0.000 0.851 378 R HN 0.270 nan 8.270 nan 0.000 0.432 379 K N 0.478 120.792 120.400 -0.144 0.000 2.002 379 K HA -0.123 4.197 4.320 0.000 0.000 0.209 379 K C 2.027 178.537 176.600 -0.151 0.000 1.048 379 K CA 2.003 58.193 56.287 -0.162 0.000 0.930 379 K CB -0.057 32.263 32.500 -0.301 0.000 0.714 379 K HN 0.287 nan 8.250 nan 0.000 0.438 380 T N -3.261 111.165 114.554 -0.214 0.000 3.043 380 T HA 0.093 4.443 4.350 0.000 0.000 0.263 380 T C 1.373 175.853 174.700 -0.366 0.000 1.094 380 T CA 0.869 62.812 62.100 -0.262 0.000 1.127 380 T CB -0.031 68.658 68.868 -0.297 0.000 0.905 380 T HN 0.404 nan 8.240 nan 0.000 0.490 381 G N 0.865 109.582 108.800 -0.139 0.000 2.168 381 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 381 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 381 G C -0.314 174.653 174.900 0.113 0.000 0.997 381 G CA 0.263 45.343 45.100 -0.033 0.000 0.708 381 G HN 0.606 nan 8.290 nan 0.000 0.520 382 Y N 1.795 122.190 120.300 0.158 0.000 2.367 382 Y HA 0.535 5.085 4.550 0.000 0.000 0.342 382 Y C 1.339 177.403 175.900 0.273 0.000 0.979 382 Y CA -1.096 57.102 58.100 0.164 0.000 1.161 382 Y CB 0.603 39.145 38.460 0.135 0.000 1.155 382 Y HN 0.308 nan 8.280 nan 0.000 0.503 383 T N -0.306 114.426 114.554 0.297 0.000 2.813 383 T HA 0.127 4.477 4.350 0.000 0.000 0.297 383 T C 1.253 176.026 174.700 0.122 0.000 1.036 383 T CA -0.715 61.522 62.100 0.229 0.000 1.044 383 T CB 0.922 69.858 68.868 0.113 0.000 0.993 383 T HN 0.535 nan 8.240 nan 0.000 0.535 384 L N 0.739 122.038 121.223 0.126 0.000 2.079 384 L HA -0.012 4.328 4.340 0.000 0.000 0.210 384 L C 2.592 179.353 176.870 -0.181 0.000 1.081 384 L CA 2.193 56.963 54.840 -0.117 0.000 0.752 384 L CB -1.306 40.717 42.059 -0.061 0.000 0.896 384 L HN 0.972 nan 8.230 nan 0.000 0.433 385 E N -0.374 119.775 120.200 -0.085 0.000 2.085 385 E HA -0.218 4.132 4.350 0.000 0.000 0.194 385 E C 2.264 178.800 176.600 -0.106 0.000 0.994 385 E CA 1.690 58.038 56.400 -0.086 0.000 0.801 385 E CB -0.417 29.261 29.700 -0.037 0.000 0.743 385 E HN 0.688 nan 8.360 nan 0.000 0.453 386 S N -0.182 115.461 115.700 -0.095 0.000 2.419 386 S HA -0.099 4.371 4.470 0.000 0.000 0.233 386 S C 1.912 176.373 174.600 -0.233 0.000 1.016 386 S CA 1.016 59.140 58.200 -0.126 0.000 0.974 386 S CB -0.437 62.714 63.200 -0.082 0.000 0.786 386 S HN 0.359 nan 8.310 nan 0.000 0.492 387 L N 0.695 121.731 121.223 -0.311 0.000 2.554 387 L HA 0.190 4.530 4.340 0.000 0.000 0.226 387 L C 2.589 179.270 176.870 -0.315 0.000 1.137 387 L CA 0.490 55.088 54.840 -0.404 0.000 0.863 387 L CB -0.330 41.383 42.059 -0.576 0.000 0.985 387 L HN 0.349 nan 8.230 nan 0.000 0.451 388 K N 1.067 121.327 120.400 -0.233 0.000 2.026 388 K HA -0.151 4.169 4.320 0.000 0.000 0.208 388 K C -0.516 176.005 176.600 -0.132 0.000 1.048 388 K CA 1.368 57.548 56.287 -0.178 0.000 0.929 388 K CB -0.585 31.837 32.500 -0.130 0.000 0.713 388 K HN 0.151 nan 8.250 nan 0.000 0.439 389 P HA -0.165 nan 4.420 nan 0.000 0.215 389 P C 1.541 178.788 177.300 -0.089 0.000 1.157 389 P CA 1.067 64.151 63.100 -0.027 0.000 0.868 389 P CB -0.136 31.601 31.700 0.062 0.000 0.788 390 C N -1.146 117.960 119.300 -0.324 0.000 2.425 390 C HA -0.067 4.393 4.460 0.000 0.000 0.277 390 C C 2.527 177.329 174.990 -0.314 0.000 1.280 390 C CA 0.465 59.035 59.018 -0.746 0.000 1.744 390 C CB -1.998 25.106 27.740 -1.060 0.000 1.989 390 C HN 0.088 nan 8.230 nan 0.000 0.491 391 L N 0.738 121.827 121.223 -0.223 0.000 2.056 391 L HA -0.025 4.315 4.340 0.000 0.000 0.207 391 L C 2.413 179.282 176.870 -0.002 0.000 1.078 391 L CA 2.071 56.845 54.840 -0.110 0.000 0.749 391 L CB -0.682 41.282 42.059 -0.158 0.000 0.901 391 L HN 0.335 nan 8.230 nan 0.000 0.433 392 M N -1.090 118.504 119.600 -0.011 0.000 2.159 392 M HA -0.205 4.275 4.480 0.000 0.000 0.263 392 M C 1.809 178.166 176.300 0.094 0.000 1.063 392 M CA 1.601 56.940 55.300 0.064 0.000 1.110 392 M CB -0.569 32.049 32.600 0.029 0.000 1.374 392 M HN 0.220 nan 8.290 nan 0.000 0.411 393 D N 0.567 120.996 120.400 0.049 0.000 2.084 393 D HA -0.144 4.496 4.640 0.000 0.000 0.194 393 D C 1.906 178.319 176.300 0.189 0.000 0.990 393 D CA 1.275 55.308 54.000 0.055 0.000 0.826 393 D CB -0.285 40.489 40.800 -0.044 0.000 0.971 393 D HN 0.187 nan 8.370 nan 0.000 0.453 394 L N 0.548 121.904 121.223 0.222 0.000 2.083 394 L HA -0.139 4.201 4.340 0.000 0.000 0.209 394 L C 2.248 179.272 176.870 0.256 0.000 1.083 394 L CA 1.636 56.618 54.840 0.237 0.000 0.752 394 L CB -0.612 41.505 42.059 0.097 0.000 0.899 394 L HN 0.217 nan 8.230 nan 0.000 0.433 395 H N -1.502 117.652 119.070 0.139 0.000 2.319 395 H HA -0.176 4.380 4.556 0.000 0.000 0.299 395 H C 1.945 177.364 175.328 0.153 0.000 1.092 395 H CA 1.513 57.661 56.048 0.167 0.000 1.302 395 H CB 0.471 30.297 29.762 0.108 0.000 1.373 395 H HN 0.366 nan 8.280 nan 0.000 0.497 396 Q N -0.077 119.771 119.800 0.080 0.000 2.084 396 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 396 Q C 2.397 178.439 176.000 0.068 0.000 0.978 396 Q CA 1.609 57.410 55.803 -0.005 0.000 0.844 396 Q CB -0.776 27.976 28.738 0.024 0.000 0.898 396 Q HN 0.487 nan 8.270 nan 0.000 0.426 397 T N 1.009 115.657 114.554 0.157 0.000 2.684 397 T HA -0.180 4.170 4.350 0.000 0.000 0.267 397 T C 1.571 176.383 174.700 0.186 0.000 1.036 397 T CA 1.430 63.639 62.100 0.182 0.000 1.148 397 T CB -0.434 68.573 68.868 0.230 0.000 0.863 397 T HN 0.256 nan 8.240 nan 0.000 0.436 398 Y N 1.571 121.897 120.300 0.042 0.000 2.181 398 Y HA 0.020 4.571 4.550 0.000 0.000 0.288 398 Y C 2.011 177.948 175.900 0.062 0.000 1.146 398 Y CA 0.564 58.704 58.100 0.066 0.000 1.164 398 Y CB -0.820 37.713 38.460 0.121 0.000 0.982 398 Y HN 0.170 nan 8.280 nan 0.000 0.515 399 L N -0.240 120.979 121.223 -0.007 0.000 2.056 399 L HA -0.203 4.137 4.340 0.000 0.000 0.207 399 L C 2.001 178.849 176.870 -0.035 0.000 1.078 399 L CA 1.667 56.424 54.840 -0.138 0.000 0.749 399 L CB -0.312 41.612 42.059 -0.226 0.000 0.901 399 L HN 0.021 nan 8.230 nan 0.000 0.433 400 K N -0.500 119.918 120.400 0.030 0.000 2.404 400 K HA 0.154 4.474 4.320 0.000 0.000 0.194 400 K C 1.897 178.574 176.600 0.128 0.000 1.023 400 K CA 0.400 56.726 56.287 0.064 0.000 1.094 400 K CB 0.212 32.751 32.500 0.065 0.000 0.841 400 K HN 0.184 nan 8.250 nan 0.000 0.523 401 A N 2.397 125.309 122.820 0.153 0.000 1.940 401 A HA -0.093 4.227 4.320 0.000 0.000 0.219 401 A C -0.602 177.090 177.584 0.180 0.000 1.176 401 A CA 1.222 53.368 52.037 0.183 0.000 0.631 401 A CB -1.148 18.005 19.000 0.255 0.000 0.814 401 A HN 0.151 nan 8.150 nan 0.000 0.446 402 P HA -0.047 nan 4.420 nan 0.000 0.226 402 P C 0.924 178.288 177.300 0.107 0.000 1.153 402 P CA 1.025 64.197 63.100 0.120 0.000 0.777 402 P CB 0.106 31.856 31.700 0.082 0.000 0.794 403 Q N -2.726 117.138 119.800 0.106 0.000 2.319 403 Q HA 0.073 4.413 4.340 0.000 0.000 0.209 403 Q C 0.355 176.414 176.000 0.098 0.000 0.884 403 Q CA 0.007 55.858 55.803 0.080 0.000 0.938 403 Q CB -0.684 28.082 28.738 0.046 0.000 1.098 403 Q HN 0.395 nan 8.270 nan 0.000 0.517 404 H N -0.786 118.313 119.070 0.048 0.000 2.897 404 H HA 0.185 4.742 4.556 0.000 0.000 0.347 404 H C 1.165 176.520 175.328 0.046 0.000 1.068 404 H CA 0.384 56.459 56.048 0.046 0.000 1.426 404 H CB 1.108 30.901 29.762 0.052 0.000 1.410 404 H HN 0.219 nan 8.280 nan 0.000 0.597 405 A N 3.637 126.468 122.820 0.018 0.000 2.032 405 A HA -0.178 4.143 4.320 0.000 0.000 0.221 405 A C 0.794 178.506 177.584 0.212 0.000 1.165 405 A CA 1.305 53.397 52.037 0.092 0.000 0.645 405 A CB -0.129 18.873 19.000 0.003 0.000 0.807 405 A HN 0.739 nan 8.150 nan 0.000 0.453 406 Q N -0.806 119.249 119.800 0.425 0.000 2.307 406 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 406 Q C 0.120 176.203 176.000 0.138 0.000 0.961 406 Q CA -0.128 55.818 55.803 0.238 0.000 0.882 406 Q CB 1.603 30.453 28.738 0.188 0.000 1.264 406 Q HN 0.328 nan 8.270 nan 0.000 0.446 407 Q N 0.445 120.314 119.800 0.115 0.000 2.140 407 Q HA 0.204 4.544 4.340 0.000 0.000 0.227 407 Q C 0.698 176.766 176.000 0.113 0.000 0.798 407 Q CA 0.091 55.961 55.803 0.112 0.000 0.987 407 Q CB 0.971 29.778 28.738 0.114 0.000 1.161 407 Q HN 0.562 nan 8.270 nan 0.000 0.480 408 S N 1.128 116.889 115.700 0.101 0.000 2.370 408 S HA -0.095 4.376 4.470 0.000 0.000 0.226 408 S C 1.931 176.611 174.600 0.134 0.000 1.033 408 S CA 1.073 59.335 58.200 0.105 0.000 1.011 408 S CB -0.064 63.191 63.200 0.091 0.000 0.852 408 S HN 0.332 nan 8.310 nan 0.000 0.457 409 I N 1.028 121.679 120.570 0.135 0.000 2.202 409 I HA -0.176 3.994 4.170 0.000 0.000 0.242 409 I C 2.678 179.045 176.117 0.417 0.000 1.091 409 I CA 1.106 62.546 61.300 0.233 0.000 1.368 409 I CB -0.317 37.716 38.000 0.055 0.000 1.058 409 I HN 0.159 nan 8.210 nan 0.000 0.410 410 R N 0.592 121.313 120.500 0.368 0.000 2.096 410 R HA -0.193 4.147 4.340 0.000 0.000 0.240 410 R C 2.277 178.709 176.300 0.220 0.000 1.139 410 R CA 1.475 57.785 56.100 0.350 0.000 0.952 410 R CB -0.379 30.078 30.300 0.261 0.000 0.854 410 R HN 0.351 nan 8.270 nan 0.000 0.436 411 E N 0.721 121.024 120.200 0.172 0.000 2.077 411 E HA -0.216 4.134 4.350 0.000 0.000 0.193 411 E C 1.841 178.514 176.600 0.121 0.000 0.989 411 E CA 1.092 57.565 56.400 0.122 0.000 0.800 411 E CB -0.153 29.606 29.700 0.098 0.000 0.746 411 E HN 0.324 nan 8.360 nan 0.000 0.452 412 K N -0.034 120.456 120.400 0.149 0.000 2.057 412 K HA -0.159 4.161 4.320 0.000 0.000 0.207 412 K C 1.442 178.068 176.600 0.043 0.000 1.049 412 K CA 1.171 57.511 56.287 0.089 0.000 0.931 412 K CB -0.176 32.374 32.500 0.082 0.000 0.714 412 K HN 0.093 nan 8.250 nan 0.000 0.440 413 Y N 0.858 121.196 120.300 0.064 0.000 2.462 413 Y HA 0.126 4.676 4.550 0.001 0.000 0.293 413 Y C 1.358 177.260 175.900 0.003 0.000 1.195 413 Y CA 0.315 58.405 58.100 -0.016 0.000 1.276 413 Y CB 0.457 38.794 38.460 -0.205 0.000 1.082 413 Y HN 0.023 nan 8.280 nan 0.000 0.514 414 K N 0.075 120.546 120.400 0.119 0.000 2.365 414 K HA -0.062 4.258 4.320 0.000 0.000 0.197 414 K C 0.743 177.379 176.600 0.060 0.000 1.042 414 K CA 0.001 56.330 56.287 0.069 0.000 0.987 414 K CB 0.057 32.589 32.500 0.053 0.000 0.779 414 K HN 0.238 nan 8.250 nan 0.000 0.484 415 N N 0.832 119.577 118.700 0.075 0.000 2.441 415 N HA -0.087 4.653 4.740 0.000 0.000 0.251 415 N C 1.043 176.529 175.510 -0.040 0.000 1.242 415 N CA 0.233 53.287 53.050 0.007 0.000 0.898 415 N CB 0.991 39.463 38.487 -0.025 0.000 1.100 415 N HN 0.073 nan 8.380 nan 0.000 0.443 416 S N 3.073 118.717 115.700 -0.092 0.000 2.400 416 S HA -0.191 4.279 4.470 0.000 0.000 0.232 416 S C 1.705 176.139 174.600 -0.276 0.000 1.025 416 S CA 1.024 59.142 58.200 -0.136 0.000 0.993 416 S CB -0.186 62.948 63.200 -0.111 0.000 0.808 416 S HN 0.717 nan 8.310 nan 0.000 0.478 417 K N -0.151 120.039 120.400 -0.350 0.000 2.242 417 K HA -0.183 4.137 4.320 0.000 0.000 0.206 417 K C 0.357 176.536 176.600 -0.703 0.000 1.045 417 K CA 1.614 57.552 56.287 -0.583 0.000 0.930 417 K CB -0.208 31.805 32.500 -0.813 0.000 0.726 417 K HN 0.623 nan 8.250 nan 0.000 0.462 418 Y N -0.406 119.722 120.300 -0.287 0.000 2.682 418 Y HA 0.172 4.723 4.550 0.000 0.000 0.251 418 Y C -0.291 175.600 175.900 -0.014 0.000 1.172 418 Y CA -0.534 57.497 58.100 -0.116 0.000 1.186 418 Y CB 0.127 38.592 38.460 0.007 0.000 1.216 418 Y HN 0.146 nan 8.280 nan 0.000 0.540 419 H N -1.561 117.572 119.070 0.105 0.000 2.861 419 H HA -0.225 4.331 4.556 0.001 0.000 0.289 419 H C 1.818 177.178 175.328 0.054 0.000 1.176 419 H CA 0.817 56.900 56.048 0.059 0.000 1.146 419 H CB -1.665 28.126 29.762 0.048 0.000 1.330 419 H HN 0.604 nan 8.280 nan 0.000 0.379 420 G N -0.281 108.589 108.800 0.117 0.000 2.216 420 G HA2 -0.465 3.495 3.960 0.000 0.000 0.269 420 G HA3 -0.465 3.495 3.960 0.000 0.000 0.269 420 G C 1.520 176.438 174.900 0.030 0.000 0.981 420 G CA 2.161 47.303 45.100 0.069 0.000 0.658 420 G HN 1.055 nan 8.290 nan 0.000 0.539 421 V N -0.916 119.033 119.914 0.059 0.000 2.295 421 V HA -0.360 3.760 4.120 0.000 0.000 0.262 421 V C 2.802 178.800 176.094 -0.160 0.000 1.098 421 V CA 3.423 65.709 62.300 -0.023 0.000 1.095 421 V CB -1.675 30.138 31.823 -0.017 0.000 0.704 421 V HN 1.774 nan 8.190 nan 0.000 0.454 422 S N -0.203 115.281 115.700 -0.361 0.000 2.595 422 S HA 0.102 4.572 4.470 0.000 0.000 0.235 422 S C 1.538 176.050 174.600 -0.146 0.000 0.974 422 S CA 1.023 58.906 58.200 -0.529 0.000 0.942 422 S CB -0.273 62.367 63.200 -0.934 0.000 0.766 422 S HN 0.490 nan 8.310 nan 0.000 0.536 423 L N 0.018 121.202 121.223 -0.066 0.000 2.408 423 L HA 0.431 4.771 4.340 0.000 0.000 0.215 423 L C 0.722 177.595 176.870 0.005 0.000 1.081 423 L CA 0.243 55.075 54.840 -0.012 0.000 0.840 423 L CB -1.477 40.582 42.059 0.000 0.000 1.002 423 L HN 0.342 nan 8.230 nan 0.000 0.468 424 L N 0.671 121.904 121.223 0.015 0.000 2.529 424 L HA -0.080 4.260 4.340 0.000 0.000 0.287 424 L C 0.605 177.497 176.870 0.036 0.000 1.241 424 L CA 0.622 55.482 54.840 0.034 0.000 0.857 424 L CB -0.539 41.557 42.059 0.062 0.000 1.113 424 L HN 0.158 nan 8.230 nan 0.000 0.504 425 N N 2.585 121.287 118.700 0.003 0.000 2.434 425 N HA 0.362 5.102 4.740 0.000 0.000 0.272 425 N C -2.414 173.047 175.510 -0.082 0.000 1.040 425 N CA -1.129 51.893 53.050 -0.047 0.000 0.956 425 N CB 0.826 39.290 38.487 -0.039 0.000 1.108 425 N HN 0.372 nan 8.380 nan 0.000 0.481 426 P HA 0.164 nan 4.420 nan 0.000 0.271 426 P C -2.623 174.634 177.300 -0.072 0.000 1.218 426 P CA -0.964 61.922 63.100 -0.357 0.000 0.780 426 P CB 0.163 31.363 31.700 -0.834 0.000 0.901 427 P HA 0.088 nan 4.420 nan 0.000 0.281 427 P C 0.458 177.925 177.300 0.278 0.000 1.252 427 P CA -0.174 63.015 63.100 0.148 0.000 0.778 427 P CB 0.814 32.637 31.700 0.204 0.000 0.895 428 E N 1.279 121.582 120.200 0.172 0.000 2.418 428 E HA -0.037 4.313 4.350 0.000 0.000 0.197 428 E C 0.111 176.875 176.600 0.273 0.000 1.026 428 E CA 0.331 56.836 56.400 0.174 0.000 0.862 428 E CB 0.088 29.833 29.700 0.076 0.000 0.799 428 E HN 0.337 nan 8.360 nan 0.000 0.518 429 T N -0.642 114.062 114.554 0.249 0.000 2.900 429 T HA 0.398 4.748 4.350 0.000 0.000 0.303 429 T C 0.023 174.766 174.700 0.072 0.000 1.142 429 T CA -0.790 61.414 62.100 0.174 0.000 1.007 429 T CB 1.548 70.488 68.868 0.121 0.000 1.156 429 T HN 0.143 nan 8.240 nan 0.000 0.490 430 L N 2.759 123.900 121.223 -0.136 0.000 2.607 430 L HA 0.415 4.755 4.340 0.000 0.000 0.228 430 L C 1.110 177.783 176.870 -0.329 0.000 1.123 430 L CA 0.123 54.735 54.840 -0.380 0.000 0.890 430 L CB -0.299 41.512 42.059 -0.413 0.000 1.103 430 L HN 0.839 nan 8.230 nan 0.000 0.468 431 N N 0.593 119.242 118.700 -0.086 0.000 2.740 431 N HA -0.191 4.550 4.740 0.000 0.000 0.248 431 N C -0.464 175.005 175.510 -0.069 0.000 1.062 431 N CA -0.113 52.919 53.050 -0.030 0.000 0.704 431 N CB -0.399 38.116 38.487 0.046 0.000 0.968 431 N HN 0.053 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.174 121.223 -0.081 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 432 L CB 0.000 41.993 42.059 -0.111 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502