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 1h28_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.951 176.094 -0.238 0.000 1.182 175 V CA 0.000 62.317 62.300 0.028 0.000 1.235 175 V CB 0.000 31.932 31.823 0.182 0.000 1.184 176 P HA -0.114 nan 4.420 nan 0.000 0.234 176 P C 0.666 177.642 177.300 -0.540 0.000 1.365 176 P CA 1.370 63.690 63.100 -1.300 0.000 0.816 176 P CB -0.236 31.091 31.700 -0.622 0.000 1.636 177 D N -1.542 118.696 120.400 -0.270 0.000 2.085 177 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 177 D C 1.133 177.251 176.300 -0.303 0.000 0.981 177 D CA 1.626 55.520 54.000 -0.178 0.000 0.834 177 D CB -0.204 40.658 40.800 0.104 0.000 0.992 177 D HN 0.334 nan 8.370 nan 0.000 0.457 178 Y N -0.945 119.408 120.300 0.089 0.000 2.500 178 Y HA 0.126 4.676 4.550 -0.000 0.000 0.246 178 Y C 1.527 177.545 175.900 0.196 0.000 1.146 178 Y CA -0.310 57.858 58.100 0.114 0.000 1.230 178 Y CB 0.113 38.623 38.460 0.085 0.000 1.214 178 Y HN -0.012 nan 8.280 nan 0.000 0.526 179 H N 0.793 119.944 119.070 0.135 0.000 2.483 179 H HA -0.198 4.358 4.556 -0.000 0.000 0.292 179 H C 1.522 176.933 175.328 0.137 0.000 1.128 179 H CA 1.977 58.094 56.048 0.115 0.000 1.197 179 H CB 0.140 29.941 29.762 0.065 0.000 1.353 179 H HN 0.358 nan 8.280 nan 0.000 0.514 180 E N -0.617 119.727 120.200 0.240 0.000 2.364 180 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 180 E C 1.491 178.221 176.600 0.217 0.000 0.990 180 E CA 0.382 56.903 56.400 0.202 0.000 0.886 180 E CB 0.211 29.986 29.700 0.125 0.000 0.866 180 E HN 0.525 nan 8.360 nan 0.000 0.493 181 D N 0.827 121.353 120.400 0.211 0.000 2.137 181 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 181 D C 1.990 178.419 176.300 0.215 0.000 0.970 181 D CA 0.578 54.700 54.000 0.204 0.000 0.837 181 D CB 0.074 41.017 40.800 0.239 0.000 0.981 181 D HN 0.081 nan 8.370 nan 0.000 0.475 182 I N -0.019 120.682 120.570 0.218 0.000 2.090 182 I HA -0.285 3.885 4.170 -0.000 0.000 0.236 182 I C 2.296 178.521 176.117 0.180 0.000 1.064 182 I CA 1.310 62.720 61.300 0.182 0.000 1.324 182 I CB -0.375 37.701 38.000 0.126 0.000 1.044 182 I HN 0.109 nan 8.210 nan 0.000 0.399 183 H N 0.935 120.063 119.070 0.096 0.000 2.289 183 H HA -0.211 4.345 4.556 -0.000 0.000 0.294 183 H C 2.222 177.639 175.328 0.147 0.000 1.095 183 H CA 2.758 58.860 56.048 0.090 0.000 1.256 183 H CB -0.320 29.518 29.762 0.126 0.000 1.359 183 H HN 0.222 nan 8.280 nan 0.000 0.487 184 T N -0.153 114.520 114.554 0.199 0.000 2.684 184 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 184 T C 1.645 176.405 174.700 0.099 0.000 1.036 184 T CA 1.635 63.816 62.100 0.135 0.000 1.148 184 T CB -0.871 68.103 68.868 0.176 0.000 0.863 184 T HN 0.442 nan 8.240 nan 0.000 0.436 185 Y N 2.238 122.554 120.300 0.026 0.000 2.097 185 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 185 Y C 2.056 177.958 175.900 0.003 0.000 1.152 185 Y CA 1.107 59.218 58.100 0.018 0.000 1.136 185 Y CB -0.779 37.694 38.460 0.021 0.000 0.975 185 Y HN 0.133 nan 8.280 nan 0.000 0.498 186 L N -0.229 120.913 121.223 -0.135 0.000 2.043 186 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 186 L C 2.598 179.427 176.870 -0.068 0.000 1.075 186 L CA 1.492 56.207 54.840 -0.208 0.000 0.752 186 L CB -0.703 41.188 42.059 -0.279 0.000 0.891 186 L HN 0.061 nan 8.230 nan 0.000 0.432 187 R N 0.183 120.673 120.500 -0.018 0.000 2.241 187 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 187 R C 1.908 178.198 176.300 -0.018 0.000 1.101 187 R CA 1.001 57.118 56.100 0.027 0.000 0.995 187 R CB -0.187 30.076 30.300 -0.062 0.000 0.870 187 R HN 0.539 nan 8.270 nan 0.000 0.463 188 E N -0.680 119.468 120.200 -0.087 0.000 2.021 188 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 188 E C 1.920 178.436 176.600 -0.139 0.000 0.971 188 E CA 0.419 56.761 56.400 -0.096 0.000 0.825 188 E CB -0.001 29.633 29.700 -0.111 0.000 0.788 188 E HN -0.036 nan 8.360 nan 0.000 0.460 189 M N 1.333 120.749 119.600 -0.306 0.000 2.153 189 M HA -0.283 4.197 4.480 -0.000 0.000 0.253 189 M C 2.180 178.425 176.300 -0.091 0.000 1.081 189 M CA 1.834 56.982 55.300 -0.254 0.000 1.076 189 M CB -1.365 30.985 32.600 -0.417 0.000 1.350 189 M HN 0.308 nan 8.290 nan 0.000 0.401 190 E N -0.201 119.981 120.200 -0.030 0.000 2.150 190 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 190 E C 1.866 178.480 176.600 0.023 0.000 0.985 190 E CA 1.464 57.885 56.400 0.035 0.000 0.814 190 E CB -0.435 29.329 29.700 0.105 0.000 0.752 190 E HN 0.333 nan 8.360 nan 0.000 0.466 191 V N 1.580 121.499 119.914 0.008 0.000 2.307 191 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 191 V C 2.270 178.365 176.094 0.001 0.000 1.045 191 V CA 2.178 64.483 62.300 0.008 0.000 1.024 191 V CB -0.438 31.389 31.823 0.007 0.000 0.651 191 V HN 0.238 nan 8.190 nan 0.000 0.449 192 K N -1.249 119.144 120.400 -0.013 0.000 2.365 192 K HA -0.030 4.290 4.320 -0.000 0.000 0.199 192 K C 1.465 178.063 176.600 -0.003 0.000 1.045 192 K CA 0.958 57.239 56.287 -0.010 0.000 0.962 192 K CB -0.137 32.352 32.500 -0.018 0.000 0.759 192 K HN 0.411 nan 8.250 nan 0.000 0.469 193 C N 1.427 120.729 119.300 0.003 0.000 2.881 193 C HA 0.140 4.600 4.460 -0.000 0.000 0.290 193 C C 0.414 175.426 174.990 0.037 0.000 1.362 193 C CA -0.810 58.220 59.018 0.019 0.000 1.757 193 C CB -0.787 26.968 27.740 0.024 0.000 2.265 193 C HN 0.296 nan 8.230 nan 0.000 0.600 194 K N 2.061 122.481 120.400 0.034 0.000 2.118 194 K HA 0.533 4.853 4.320 -0.000 0.000 0.267 194 K C -2.697 173.933 176.600 0.051 0.000 0.991 194 K CA -0.651 55.664 56.287 0.047 0.000 0.916 194 K CB 0.856 33.381 32.500 0.042 0.000 1.041 194 K HN -0.030 nan 8.250 nan 0.000 0.455 195 P HA 0.191 nan 4.420 nan 0.000 0.278 195 P C -1.355 176.015 177.300 0.117 0.000 1.266 195 P CA -0.661 62.502 63.100 0.105 0.000 0.807 195 P CB 0.478 32.289 31.700 0.185 0.000 1.094 196 K N 0.060 120.555 120.400 0.159 0.000 2.298 196 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 196 K C 0.990 177.667 176.600 0.129 0.000 1.032 196 K CA -0.548 55.818 56.287 0.131 0.000 0.958 196 K CB 0.493 33.070 32.500 0.129 0.000 0.978 196 K HN 0.049 nan 8.250 nan 0.000 0.472 197 V N 1.908 121.834 119.914 0.021 0.000 2.720 197 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 197 V C 1.220 177.242 176.094 -0.120 0.000 1.082 197 V CA 2.071 64.338 62.300 -0.055 0.000 1.101 197 V CB -0.131 31.641 31.823 -0.086 0.000 0.693 197 V HN 1.066 nan 8.190 nan 0.000 0.479 198 G N -1.461 107.276 108.800 -0.104 0.000 4.917 198 G HA2 0.172 4.132 3.960 -0.000 0.000 0.244 198 G HA3 0.172 4.132 3.960 -0.000 0.000 0.244 198 G C 0.452 175.273 174.900 -0.132 0.000 1.072 198 G CA 0.098 45.092 45.100 -0.177 0.000 0.850 198 G HN 0.420 nan 8.290 nan 0.000 0.559 199 Y N -1.199 119.089 120.300 -0.020 0.000 2.446 199 Y HA -0.101 4.449 4.550 -0.000 0.000 0.287 199 Y C 2.069 177.961 175.900 -0.013 0.000 1.159 199 Y CA 1.068 59.157 58.100 -0.018 0.000 1.297 199 Y CB -0.350 38.103 38.460 -0.013 0.000 0.974 199 Y HN 0.300 nan 8.280 nan 0.000 0.557 200 M N 1.366 120.884 119.600 -0.137 0.000 2.156 200 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 200 M C 2.264 178.562 176.300 -0.003 0.000 1.067 200 M CA 1.553 56.823 55.300 -0.050 0.000 1.131 200 M CB -0.581 31.869 32.600 -0.251 0.000 1.368 200 M HN 0.224 nan 8.290 nan 0.000 0.416 201 K N 0.036 120.412 120.400 -0.039 0.000 2.366 201 K HA -0.225 4.095 4.320 -0.000 0.000 0.202 201 K C 1.127 177.730 176.600 0.005 0.000 1.045 201 K CA 1.453 57.727 56.287 -0.021 0.000 0.934 201 K CB -0.090 32.390 32.500 -0.034 0.000 0.746 201 K HN 0.267 nan 8.250 nan 0.000 0.470 202 K N 0.165 120.586 120.400 0.034 0.000 2.374 202 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 202 K C -0.207 176.419 176.600 0.044 0.000 1.040 202 K CA -0.055 56.253 56.287 0.036 0.000 1.085 202 K CB 0.714 33.239 32.500 0.043 0.000 0.873 202 K HN 0.041 nan 8.250 nan 0.000 0.539 203 Q N 0.827 120.665 119.800 0.063 0.000 2.340 203 Q HA 0.181 4.520 4.340 -0.000 0.000 0.259 203 Q C -1.993 174.030 176.000 0.039 0.000 0.964 203 Q CA -1.787 54.053 55.803 0.061 0.000 0.900 203 Q CB 1.528 30.331 28.738 0.108 0.000 1.228 203 Q HN 0.049 nan 8.270 nan 0.000 0.449 204 P HA -0.069 nan 4.420 nan 0.000 0.222 204 P C 0.175 177.487 177.300 0.019 0.000 1.153 204 P CA 1.020 64.130 63.100 0.017 0.000 0.798 204 P CB 0.597 32.304 31.700 0.011 0.000 0.796 205 D N -0.322 120.095 120.400 0.028 0.000 2.650 205 D HA 0.264 4.904 4.640 -0.000 0.000 0.265 205 D C 0.108 176.431 176.300 0.038 0.000 1.339 205 D CA -0.286 53.731 54.000 0.028 0.000 0.816 205 D CB 0.017 40.834 40.800 0.027 0.000 1.091 205 D HN 0.214 nan 8.370 nan 0.000 0.483 206 I N -3.306 117.291 120.570 0.046 0.000 3.066 206 I HA 0.648 4.818 4.170 -0.000 0.000 0.307 206 I C -1.051 175.094 176.117 0.047 0.000 1.366 206 I CA -0.865 60.468 61.300 0.054 0.000 0.972 206 I CB 2.145 40.195 38.000 0.083 0.000 1.307 206 I HN -0.123 nan 8.210 nan 0.000 0.470 207 T N -1.282 113.295 114.554 0.039 0.000 2.883 207 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 207 T C 0.350 175.056 174.700 0.010 0.000 1.117 207 T CA -0.817 61.291 62.100 0.013 0.000 1.006 207 T CB 1.593 70.462 68.868 0.003 0.000 1.191 207 T HN 0.670 nan 8.240 nan 0.000 0.508 208 N N 0.850 119.536 118.700 -0.024 0.000 2.258 208 N HA -0.144 4.596 4.740 -0.000 0.000 0.187 208 N C 1.892 177.413 175.510 0.018 0.000 1.012 208 N CA 1.512 54.548 53.050 -0.023 0.000 0.870 208 N CB -0.509 37.950 38.487 -0.046 0.000 0.977 208 N HN 0.660 nan 8.380 nan 0.000 0.434 209 S N 0.844 116.553 115.700 0.016 0.000 2.338 209 S HA -0.029 4.441 4.470 -0.000 0.000 0.218 209 S C 1.978 176.607 174.600 0.048 0.000 1.032 209 S CA 0.841 59.057 58.200 0.027 0.000 0.999 209 S CB -0.029 63.177 63.200 0.010 0.000 0.905 209 S HN 0.168 nan 8.310 nan 0.000 0.439 210 M N 1.167 120.794 119.600 0.045 0.000 2.108 210 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 210 M C 2.484 178.831 176.300 0.079 0.000 1.066 210 M CA 1.758 57.091 55.300 0.054 0.000 1.107 210 M CB -0.497 32.132 32.600 0.048 0.000 1.356 210 M HN 0.315 nan 8.290 nan 0.000 0.406 211 R N 0.909 121.462 120.500 0.087 0.000 2.105 211 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 211 R C 2.142 178.507 176.300 0.109 0.000 1.135 211 R CA 1.662 57.828 56.100 0.110 0.000 0.967 211 R CB -0.364 30.009 30.300 0.123 0.000 0.861 211 R HN 0.382 nan 8.270 nan 0.000 0.442 212 A N 1.559 124.440 122.820 0.102 0.000 1.903 212 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 212 A C 2.220 179.884 177.584 0.134 0.000 1.191 212 A CA 1.888 54.001 52.037 0.127 0.000 0.638 212 A CB -0.645 18.452 19.000 0.161 0.000 0.823 212 A HN 0.404 nan 8.150 nan 0.000 0.451 213 I N -1.096 119.547 120.570 0.121 0.000 2.226 213 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 213 I C 2.442 178.660 176.117 0.167 0.000 1.100 213 I CA 1.277 62.652 61.300 0.125 0.000 1.374 213 I CB -0.290 37.758 38.000 0.079 0.000 1.057 213 I HN 0.420 nan 8.210 nan 0.000 0.413 214 L N 0.382 121.702 121.223 0.162 0.000 1.994 214 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 214 L C 2.473 179.506 176.870 0.272 0.000 1.071 214 L CA 1.768 56.749 54.840 0.235 0.000 0.745 214 L CB -0.449 41.721 42.059 0.185 0.000 0.892 214 L HN -0.039 nan 8.230 nan 0.000 0.431 215 V N 0.339 120.352 119.914 0.165 0.000 2.252 215 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 215 V C 2.478 178.634 176.094 0.103 0.000 1.056 215 V CA 2.318 64.678 62.300 0.101 0.000 1.022 215 V CB -0.922 30.929 31.823 0.046 0.000 0.641 215 V HN 0.687 nan 8.190 nan 0.000 0.445 216 D N -1.532 118.942 120.400 0.123 0.000 2.104 216 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 216 D C 2.034 178.437 176.300 0.171 0.000 0.994 216 D CA 1.937 56.005 54.000 0.113 0.000 0.830 216 D CB -0.102 40.772 40.800 0.123 0.000 0.959 216 D HN 0.590 nan 8.370 nan 0.000 0.452 217 W N 1.887 123.214 121.300 0.046 0.000 2.333 217 W HA -0.184 4.476 4.660 -0.000 0.000 0.316 217 W C 2.335 178.895 176.519 0.067 0.000 1.215 217 W CA 1.271 58.650 57.345 0.055 0.000 1.278 217 W CB -0.874 28.625 29.460 0.064 0.000 1.154 217 W HN -0.036 nan 8.180 nan 0.000 0.486 218 L N -0.138 121.053 121.223 -0.054 0.000 1.990 218 L HA -0.321 4.018 4.340 -0.000 0.000 0.213 218 L C 2.426 179.169 176.870 -0.213 0.000 1.072 218 L CA 1.990 56.644 54.840 -0.309 0.000 0.755 218 L CB -1.597 40.417 42.059 -0.076 0.000 0.889 218 L HN -0.096 nan 8.230 nan 0.000 0.432 219 V N 0.109 119.969 119.914 -0.089 0.000 2.226 219 V HA -0.430 3.690 4.120 -0.000 0.000 0.254 219 V C 2.440 178.485 176.094 -0.082 0.000 1.065 219 V CA 2.443 64.707 62.300 -0.060 0.000 1.039 219 V CB -0.570 31.241 31.823 -0.020 0.000 0.653 219 V HN 0.497 nan 8.190 nan 0.000 0.450 220 E N -0.583 119.566 120.200 -0.086 0.000 2.058 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 220 E C 2.130 178.631 176.600 -0.165 0.000 0.997 220 E CA 1.724 58.074 56.400 -0.082 0.000 0.801 220 E CB -0.266 29.434 29.700 -0.000 0.000 0.746 220 E HN 0.519 nan 8.360 nan 0.000 0.450 221 V N 0.570 120.286 119.914 -0.331 0.000 2.439 221 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 221 V C 2.230 178.261 176.094 -0.105 0.000 1.074 221 V CA 1.953 64.078 62.300 -0.293 0.000 1.076 221 V CB -0.953 30.564 31.823 -0.509 0.000 0.664 221 V HN 0.432 nan 8.190 nan 0.000 0.461 222 G N -0.927 107.825 108.800 -0.080 0.000 2.712 222 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.212 222 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.212 222 G C 1.403 176.306 174.900 0.005 0.000 1.142 222 G CA 0.239 45.340 45.100 0.001 0.000 0.789 222 G HN 0.548 nan 8.290 nan 0.000 0.535 223 E N 0.640 120.818 120.200 -0.036 0.000 2.127 223 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 223 E C 2.080 178.630 176.600 -0.084 0.000 0.964 223 E CA 0.512 56.894 56.400 -0.030 0.000 0.832 223 E CB -0.174 29.514 29.700 -0.021 0.000 0.790 223 E HN 0.408 nan 8.360 nan 0.000 0.465 224 E N 0.505 120.596 120.200 -0.182 0.000 2.086 224 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 224 E C 1.160 177.536 176.600 -0.374 0.000 1.012 224 E CA 1.412 57.600 56.400 -0.353 0.000 0.812 224 E CB -0.145 29.196 29.700 -0.600 0.000 0.743 224 E HN 0.226 nan 8.360 nan 0.000 0.453 225 Y N 0.079 120.337 120.300 -0.071 0.000 2.457 225 Y HA 0.286 4.836 4.550 -0.000 0.000 0.263 225 Y C -0.058 175.817 175.900 -0.041 0.000 1.164 225 Y CA 0.192 58.241 58.100 -0.085 0.000 1.274 225 Y CB 0.352 38.715 38.460 -0.162 0.000 1.097 225 Y HN -0.100 nan 8.280 nan 0.000 0.523 226 K N 0.635 121.084 120.400 0.082 0.000 3.239 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.270 226 K C -0.833 175.823 176.600 0.094 0.000 1.049 226 K CA 0.279 56.606 56.287 0.067 0.000 0.769 226 K CB -2.318 30.210 32.500 0.047 0.000 1.305 226 K HN 0.308 nan 8.250 nan 0.000 0.469 227 L N 0.816 122.102 121.223 0.104 0.000 2.379 227 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 227 L C 1.196 178.129 176.870 0.105 0.000 1.084 227 L CA -1.073 53.834 54.840 0.111 0.000 0.802 227 L CB 0.639 42.771 42.059 0.123 0.000 1.175 227 L HN 0.078 nan 8.230 nan 0.000 0.448 228 Q N 1.278 121.140 119.800 0.104 0.000 2.395 228 Q HA 0.014 4.353 4.340 -0.000 0.000 0.271 228 Q C 0.569 176.642 176.000 0.121 0.000 1.026 228 Q CA -0.007 55.860 55.803 0.107 0.000 0.900 228 Q CB 0.479 29.270 28.738 0.088 0.000 1.266 228 Q HN 0.493 nan 8.270 nan 0.000 0.430 229 N N 2.036 120.825 118.700 0.148 0.000 2.021 229 N HA -0.251 4.489 4.740 -0.000 0.000 0.198 229 N C 1.413 177.042 175.510 0.197 0.000 1.041 229 N CA 1.673 54.832 53.050 0.182 0.000 0.862 229 N CB -0.175 38.442 38.487 0.216 0.000 1.048 229 N HN 0.602 nan 8.380 nan 0.000 0.427 230 E N 0.107 120.371 120.200 0.107 0.000 2.164 230 E HA -0.199 4.151 4.350 -0.000 0.000 0.206 230 E C 1.521 178.174 176.600 0.089 0.000 1.032 230 E CA 2.061 58.497 56.400 0.060 0.000 0.832 230 E CB -0.617 29.103 29.700 0.034 0.000 0.742 230 E HN 0.405 nan 8.360 nan 0.000 0.460 231 T N 0.788 115.396 114.554 0.090 0.000 2.929 231 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 231 T C 1.668 176.380 174.700 0.020 0.000 1.085 231 T CA 0.988 63.126 62.100 0.064 0.000 1.125 231 T CB -0.156 68.766 68.868 0.090 0.000 0.874 231 T HN 0.201 nan 8.240 nan 0.000 0.494 232 L N -0.126 121.131 121.223 0.056 0.000 2.095 232 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 232 L C 2.275 179.124 176.870 -0.036 0.000 1.080 232 L CA 1.676 56.517 54.840 0.002 0.000 0.759 232 L CB -0.321 41.743 42.059 0.008 0.000 0.914 232 L HN 0.261 nan 8.230 nan 0.000 0.439 233 H N 0.022 119.049 119.070 -0.071 0.000 2.326 233 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 233 H C 2.262 177.491 175.328 -0.165 0.000 1.081 233 H CA 1.973 57.970 56.048 -0.086 0.000 1.334 233 H CB -0.169 29.560 29.762 -0.056 0.000 1.385 233 H HN 0.212 nan 8.280 nan 0.000 0.504 234 L N -0.111 121.061 121.223 -0.085 0.000 1.951 234 L HA -0.317 4.023 4.340 -0.000 0.000 0.222 234 L C 2.779 179.242 176.870 -0.678 0.000 1.078 234 L CA 1.247 55.819 54.840 -0.447 0.000 0.778 234 L CB -0.906 40.888 42.059 -0.441 0.000 0.893 234 L HN 0.378 nan 8.230 nan 0.000 0.436 235 A N -0.015 122.509 122.820 -0.492 0.000 1.883 235 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 235 A C 2.293 179.743 177.584 -0.224 0.000 1.339 235 A CA 2.961 54.784 52.037 -0.356 0.000 0.692 235 A CB -1.388 17.516 19.000 -0.160 0.000 0.845 235 A HN 0.244 nan 8.150 nan 0.000 0.467 236 V N 1.297 121.131 119.914 -0.134 0.000 2.250 236 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 236 V C 2.560 178.644 176.094 -0.017 0.000 1.060 236 V CA 2.474 64.743 62.300 -0.053 0.000 1.030 236 V CB -1.149 30.639 31.823 -0.058 0.000 0.643 236 V HN 0.807 nan 8.190 nan 0.000 0.445 237 N N -0.528 118.143 118.700 -0.049 0.000 2.091 237 N HA -0.260 4.480 4.740 -0.000 0.000 0.193 237 N C 1.904 177.492 175.510 0.130 0.000 1.021 237 N CA 2.308 55.369 53.050 0.018 0.000 0.862 237 N CB -0.237 38.247 38.487 -0.006 0.000 1.018 237 N HN 0.554 nan 8.380 nan 0.000 0.429 238 Y N 1.371 121.653 120.300 -0.030 0.000 2.145 238 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 238 Y C 2.597 178.482 175.900 -0.025 0.000 1.145 238 Y CA 0.339 58.407 58.100 -0.054 0.000 1.148 238 Y CB -0.977 37.419 38.460 -0.107 0.000 0.981 238 Y HN 0.058 nan 8.280 nan 0.000 0.507 239 I N -0.026 120.617 120.570 0.121 0.000 2.127 239 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 239 I C 2.183 178.358 176.117 0.097 0.000 1.075 239 I CA 1.742 63.089 61.300 0.078 0.000 1.334 239 I CB -0.435 37.600 38.000 0.058 0.000 1.040 239 I HN 0.188 nan 8.210 nan 0.000 0.405 240 D N 0.828 121.283 120.400 0.092 0.000 2.087 240 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 240 D C 2.291 178.526 176.300 -0.108 0.000 0.993 240 D CA 1.415 55.446 54.000 0.051 0.000 0.828 240 D CB -0.298 40.627 40.800 0.209 0.000 0.968 240 D HN 0.325 nan 8.370 nan 0.000 0.448 241 R N -0.093 120.417 120.500 0.016 0.000 2.119 241 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 241 R C 2.354 178.628 176.300 -0.043 0.000 1.146 241 R CA 1.421 57.516 56.100 -0.009 0.000 0.962 241 R CB -0.553 29.773 30.300 0.044 0.000 0.863 241 R HN 0.250 nan 8.270 nan 0.000 0.442 242 F N 1.274 121.132 119.950 -0.154 0.000 2.187 242 F HA 0.068 4.595 4.527 -0.000 0.000 0.295 242 F C 1.191 176.862 175.800 -0.216 0.000 1.091 242 F CA 0.796 58.700 58.000 -0.159 0.000 1.308 242 F CB -0.000 38.928 39.000 -0.119 0.000 1.030 242 F HN -0.170 nan 8.300 nan 0.000 0.487 243 L N 0.482 121.656 121.223 -0.081 0.000 2.801 243 L HA 0.142 4.482 4.340 -0.000 0.000 0.250 243 L C 0.903 177.383 176.870 -0.650 0.000 1.222 243 L CA 0.231 54.870 54.840 -0.334 0.000 1.054 243 L CB -0.919 41.045 42.059 -0.159 0.000 1.330 243 L HN 0.065 nan 8.230 nan 0.000 0.426 244 S N -1.433 113.963 115.700 -0.506 0.000 2.666 244 S HA 0.106 4.576 4.470 -0.000 0.000 0.239 244 S C 1.214 175.684 174.600 -0.217 0.000 1.031 244 S CA 0.384 58.368 58.200 -0.358 0.000 1.015 244 S CB 0.553 63.594 63.200 -0.264 0.000 0.981 244 S HN 0.596 nan 8.310 nan 0.000 0.547 245 S N -0.538 114.993 115.700 -0.282 0.000 2.702 245 S HA 0.369 4.839 4.470 -0.000 0.000 0.257 245 S C -0.252 174.155 174.600 -0.321 0.000 0.981 245 S CA -0.418 57.640 58.200 -0.236 0.000 1.414 245 S CB 0.089 63.176 63.200 -0.189 0.000 1.239 245 S HN 0.135 nan 8.310 nan 0.000 0.676 246 M N 3.894 123.196 119.600 -0.498 0.000 2.036 246 M HA 0.474 4.954 4.480 -0.000 0.000 0.337 246 M C 0.016 176.124 176.300 -0.319 0.000 1.012 246 M CA -1.126 53.844 55.300 -0.550 0.000 0.962 246 M CB 0.658 32.492 32.600 -1.277 0.000 1.423 246 M HN 0.393 nan 8.290 nan 0.000 0.405 247 S N 4.201 119.797 115.700 -0.173 0.000 2.430 247 S HA 0.538 5.008 4.470 -0.000 0.000 0.282 247 S C -0.287 174.296 174.600 -0.029 0.000 1.186 247 S CA -0.573 57.583 58.200 -0.073 0.000 1.060 247 S CB -0.036 63.136 63.200 -0.045 0.000 0.966 247 S HN 0.429 nan 8.310 nan 0.000 0.501 248 V N 5.675 125.601 119.914 0.019 0.000 2.547 248 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 248 V C 0.454 176.580 176.094 0.053 0.000 1.040 248 V CA -1.054 61.281 62.300 0.058 0.000 0.913 248 V CB 1.399 33.294 31.823 0.120 0.000 0.992 248 V HN 0.876 nan 8.190 nan 0.000 0.449 249 L N 3.724 124.976 121.223 0.049 0.000 2.453 249 L HA 0.383 4.723 4.340 -0.000 0.000 0.261 249 L C 1.972 178.874 176.870 0.054 0.000 1.179 249 L CA -0.370 54.496 54.840 0.045 0.000 0.813 249 L CB 0.436 42.518 42.059 0.038 0.000 1.110 249 L HN 0.821 nan 8.230 nan 0.000 0.466 250 R N 1.000 121.528 120.500 0.046 0.000 2.115 250 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 250 R C 1.711 178.042 176.300 0.053 0.000 1.111 250 R CA 1.273 57.401 56.100 0.045 0.000 0.976 250 R CB -0.827 29.491 30.300 0.030 0.000 0.870 250 R HN 0.826 nan 8.270 nan 0.000 0.445 251 G N 1.696 110.529 108.800 0.055 0.000 2.505 251 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 251 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 251 G C 1.299 176.292 174.900 0.155 0.000 1.145 251 G CA 0.814 45.962 45.100 0.080 0.000 0.761 251 G HN 0.232 nan 8.290 nan 0.000 0.571 252 K N -0.197 120.273 120.400 0.117 0.000 2.361 252 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 252 K C 2.109 178.737 176.600 0.046 0.000 1.032 252 K CA -0.337 56.001 56.287 0.085 0.000 1.048 252 K CB -0.203 32.314 32.500 0.028 0.000 0.842 252 K HN 0.286 nan 8.250 nan 0.000 0.526 253 L N 2.593 123.860 121.223 0.073 0.000 2.010 253 L HA -0.290 4.050 4.340 -0.000 0.000 0.219 253 L C 2.286 179.189 176.870 0.055 0.000 1.077 253 L CA 2.189 57.071 54.840 0.070 0.000 0.773 253 L CB -0.878 41.227 42.059 0.076 0.000 0.892 253 L HN 0.361 nan 8.230 nan 0.000 0.436 254 Q N -1.508 118.342 119.800 0.084 0.000 2.436 254 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 254 Q C 2.014 178.053 176.000 0.066 0.000 0.965 254 Q CA 1.256 57.115 55.803 0.093 0.000 0.910 254 Q CB -0.215 28.532 28.738 0.015 0.000 0.980 254 Q HN 0.556 nan 8.270 nan 0.000 0.491 255 L N -0.450 120.658 121.223 -0.192 0.000 2.270 255 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 255 L C 1.798 178.470 176.870 -0.330 0.000 1.104 255 L CA 0.812 55.270 54.840 -0.636 0.000 0.804 255 L CB -0.071 41.261 42.059 -1.212 0.000 0.937 255 L HN 0.088 nan 8.230 nan 0.000 0.450 256 V N 0.333 120.116 119.914 -0.219 0.000 2.255 256 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 256 V C 2.631 178.603 176.094 -0.203 0.000 1.051 256 V CA 2.007 64.141 62.300 -0.277 0.000 1.018 256 V CB -1.691 30.007 31.823 -0.207 0.000 0.641 256 V HN 0.594 nan 8.190 nan 0.000 0.445 257 G N -0.384 108.391 108.800 -0.041 0.000 2.450 257 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 257 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 257 G C 1.643 176.560 174.900 0.029 0.000 1.130 257 G CA 1.656 46.788 45.100 0.053 0.000 0.760 257 G HN 0.522 nan 8.290 nan 0.000 0.557 258 T N 1.570 116.151 114.554 0.045 0.000 2.812 258 T HA 0.104 4.454 4.350 -0.000 0.000 0.264 258 T C 2.796 177.332 174.700 -0.273 0.000 1.042 258 T CA 1.270 63.341 62.100 -0.047 0.000 1.140 258 T CB -0.339 68.598 68.868 0.115 0.000 0.870 258 T HN 0.357 nan 8.240 nan 0.000 0.445 259 A N 1.483 124.161 122.820 -0.236 0.000 1.972 259 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 259 A C 2.574 180.022 177.584 -0.227 0.000 1.169 259 A CA 1.717 53.605 52.037 -0.249 0.000 0.635 259 A CB -1.002 17.844 19.000 -0.257 0.000 0.810 259 A HN 0.522 nan 8.150 nan 0.000 0.446 260 A N -1.006 121.697 122.820 -0.195 0.000 1.832 260 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 260 A C 2.135 179.663 177.584 -0.092 0.000 1.204 260 A CA 2.012 54.001 52.037 -0.080 0.000 0.606 260 A CB -0.603 18.368 19.000 -0.049 0.000 0.849 260 A HN 0.433 nan 8.150 nan 0.000 0.445 261 M N -0.768 118.728 119.600 -0.173 0.000 2.089 261 M HA -0.176 4.304 4.480 -0.000 0.000 0.257 261 M C 1.899 178.058 176.300 -0.236 0.000 1.071 261 M CA 1.655 56.857 55.300 -0.164 0.000 1.096 261 M CB -0.762 31.760 32.600 -0.129 0.000 1.330 261 M HN 0.431 nan 8.290 nan 0.000 0.403 262 L N 0.086 120.975 121.223 -0.557 0.000 1.957 262 L HA -0.284 4.056 4.340 -0.000 0.000 0.228 262 L C 2.155 178.978 176.870 -0.078 0.000 1.086 262 L CA 2.178 56.784 54.840 -0.390 0.000 0.796 262 L CB -1.356 40.456 42.059 -0.412 0.000 0.900 262 L HN 0.462 nan 8.230 nan 0.000 0.439 263 L N -0.609 120.586 121.223 -0.046 0.000 2.030 263 L HA -0.355 3.985 4.340 -0.000 0.000 0.222 263 L C 2.631 179.621 176.870 0.199 0.000 1.082 263 L CA 1.919 56.801 54.840 0.070 0.000 0.785 263 L CB -1.303 40.773 42.059 0.029 0.000 0.895 263 L HN 0.546 nan 8.230 nan 0.000 0.439 264 A N -0.877 122.060 122.820 0.196 0.000 1.978 264 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 264 A C 2.419 180.121 177.584 0.197 0.000 1.170 264 A CA 2.156 54.294 52.037 0.168 0.000 0.636 264 A CB -0.467 18.494 19.000 -0.066 0.000 0.810 264 A HN 0.474 nan 8.150 nan 0.000 0.448 265 S N -0.436 115.357 115.700 0.155 0.000 2.341 265 S HA -0.092 4.378 4.470 -0.000 0.000 0.204 265 S C 1.763 176.456 174.600 0.154 0.000 1.038 265 S CA 1.106 59.400 58.200 0.157 0.000 1.013 265 S CB -0.426 62.886 63.200 0.186 0.000 0.994 265 S HN 0.584 nan 8.310 nan 0.000 0.430 266 K N 0.067 120.549 120.400 0.137 0.000 2.265 266 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 266 K C 1.743 178.433 176.600 0.150 0.000 1.036 266 K CA 2.177 58.538 56.287 0.123 0.000 0.934 266 K CB -0.470 32.103 32.500 0.122 0.000 0.765 266 K HN 0.309 nan 8.250 nan 0.000 0.485 267 F N 0.995 120.990 119.950 0.075 0.000 2.074 267 F HA -0.135 4.392 4.527 -0.000 0.000 0.293 267 F C 2.460 178.290 175.800 0.050 0.000 1.116 267 F CA 1.714 59.761 58.000 0.079 0.000 1.212 267 F CB 0.003 39.084 39.000 0.134 0.000 0.998 267 F HN -0.078 nan 8.300 nan 0.000 0.471 268 E N 0.098 120.390 120.200 0.154 0.000 2.216 268 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 268 E C 0.218 176.816 176.600 -0.004 0.000 0.973 268 E CA 0.273 56.702 56.400 0.049 0.000 0.851 268 E CB -0.124 29.679 29.700 0.171 0.000 0.804 268 E HN 0.157 nan 8.360 nan 0.000 0.477 269 E N 0.471 120.687 120.200 0.026 0.000 2.331 269 E HA 0.098 4.448 4.350 -0.000 0.000 0.272 269 E C 1.222 177.778 176.600 -0.074 0.000 1.036 269 E CA -0.098 56.310 56.400 0.015 0.000 0.864 269 E CB 1.033 30.775 29.700 0.070 0.000 1.035 269 E HN 0.230 nan 8.360 nan 0.000 0.408 270 I N 1.230 121.717 120.570 -0.140 0.000 2.493 270 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 270 I C 0.181 175.893 176.117 -0.674 0.000 1.160 270 I CA 1.131 62.194 61.300 -0.394 0.000 1.445 270 I CB -0.035 37.698 38.000 -0.444 0.000 1.086 270 I HN 0.339 nan 8.210 nan 0.000 0.433 271 Y N 1.589 121.898 120.300 0.014 0.000 2.705 271 Y HA 0.359 4.909 4.550 -0.000 0.000 0.355 271 Y C -2.325 173.587 175.900 0.020 0.000 1.039 271 Y CA -3.269 54.839 58.100 0.013 0.000 1.233 271 Y CB -0.073 38.392 38.460 0.008 0.000 1.103 271 Y HN -0.073 nan 8.280 nan 0.000 0.624 272 P HA 0.102 nan 4.420 nan 0.000 0.265 272 P C -2.495 174.856 177.300 0.086 0.000 1.193 272 P CA -1.012 62.155 63.100 0.113 0.000 0.765 272 P CB 0.559 32.322 31.700 0.106 0.000 0.823 273 P HA 0.027 nan 4.420 nan 0.000 0.267 273 P C 0.376 177.653 177.300 -0.038 0.000 1.200 273 P CA 0.086 63.090 63.100 -0.159 0.000 0.772 273 P CB 0.421 31.765 31.700 -0.594 0.000 0.855 274 E N 1.030 121.198 120.200 -0.053 0.000 2.385 274 E HA 0.107 4.457 4.350 -0.000 0.000 0.254 274 E C 0.524 177.182 176.600 0.096 0.000 1.228 274 E CA -0.844 55.578 56.400 0.036 0.000 0.956 274 E CB 0.161 29.876 29.700 0.025 0.000 1.116 274 E HN 0.018 nan 8.360 nan 0.000 0.507 275 V N 0.921 120.907 119.914 0.120 0.000 2.214 275 V HA -0.340 3.780 4.120 -0.000 0.000 0.245 275 V C 2.529 178.724 176.094 0.169 0.000 1.047 275 V CA 2.793 65.190 62.300 0.162 0.000 0.998 275 V CB -1.393 30.493 31.823 0.105 0.000 0.633 275 V HN 0.893 nan 8.190 nan 0.000 0.446 276 A N -0.577 122.309 122.820 0.110 0.000 2.042 276 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 276 A C 2.138 179.799 177.584 0.128 0.000 1.167 276 A CA 2.260 54.365 52.037 0.113 0.000 0.649 276 A CB -0.568 18.476 19.000 0.072 0.000 0.809 276 A HN 0.734 nan 8.150 nan 0.000 0.457 277 E N -1.729 118.499 120.200 0.047 0.000 2.112 277 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 277 E C 1.602 178.222 176.600 0.034 0.000 0.979 277 E CA 0.834 57.213 56.400 -0.036 0.000 0.814 277 E CB -0.220 29.273 29.700 -0.344 0.000 0.762 277 E HN 0.676 nan 8.360 nan 0.000 0.460 278 F N 0.899 120.870 119.950 0.034 0.000 2.186 278 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 278 F C 2.274 178.209 175.800 0.225 0.000 1.090 278 F CA 0.603 58.673 58.000 0.117 0.000 1.307 278 F CB -0.412 38.618 39.000 0.050 0.000 1.019 278 F HN -0.159 nan 8.300 nan 0.000 0.489 279 V N -0.417 119.727 119.914 0.384 0.000 2.255 279 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 279 V C 2.155 178.425 176.094 0.293 0.000 1.051 279 V CA 2.318 64.803 62.300 0.308 0.000 1.018 279 V CB -1.100 30.860 31.823 0.229 0.000 0.641 279 V HN 0.477 nan 8.190 nan 0.000 0.445 280 Y N 0.433 120.839 120.300 0.176 0.000 2.097 280 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 280 Y C 2.352 178.369 175.900 0.195 0.000 1.152 280 Y CA 2.187 60.378 58.100 0.151 0.000 1.136 280 Y CB -0.287 38.249 38.460 0.128 0.000 0.975 280 Y HN 0.200 nan 8.280 nan 0.000 0.498 281 I N 0.680 121.442 120.570 0.320 0.000 2.530 281 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 281 I C 1.864 178.154 176.117 0.288 0.000 1.179 281 I CA 2.113 63.558 61.300 0.241 0.000 1.440 281 I CB -0.392 37.889 38.000 0.469 0.000 1.087 281 I HN 0.619 nan 8.210 nan 0.000 0.440 282 T N -3.027 111.715 114.554 0.314 0.000 3.148 282 T HA -0.029 4.321 4.350 -0.000 0.000 0.253 282 T C 0.798 175.477 174.700 -0.034 0.000 1.134 282 T CA 0.485 62.699 62.100 0.190 0.000 1.051 282 T CB -0.233 68.782 68.868 0.245 0.000 0.959 282 T HN 0.433 nan 8.240 nan 0.000 0.525 283 D N 1.388 121.739 120.400 -0.082 0.000 2.767 283 D HA -0.140 4.500 4.640 -0.000 0.000 0.239 283 D C -0.141 176.106 176.300 -0.088 0.000 1.103 283 D CA 0.894 54.810 54.000 -0.139 0.000 0.710 283 D CB -2.023 38.688 40.800 -0.148 0.000 1.084 283 D HN 0.429 nan 8.370 nan 0.000 0.435 284 D N -1.954 118.432 120.400 -0.024 0.000 3.018 284 D HA -0.249 4.391 4.640 -0.000 0.000 0.224 284 D C 1.402 177.649 176.300 -0.088 0.000 1.185 284 D CA 1.663 55.660 54.000 -0.006 0.000 0.858 284 D CB -1.345 39.456 40.800 0.002 0.000 1.112 284 D HN 0.663 nan 8.370 nan 0.000 0.415 285 T N -2.883 111.544 114.554 -0.212 0.000 2.699 285 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 285 T C 1.039 175.425 174.700 -0.523 0.000 1.036 285 T CA 1.413 63.234 62.100 -0.466 0.000 1.147 285 T CB -0.173 68.252 68.868 -0.737 0.000 0.862 285 T HN 0.291 nan 8.240 nan 0.000 0.446 286 Y N 1.285 121.601 120.300 0.027 0.000 2.509 286 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 286 Y C 0.863 176.790 175.900 0.046 0.000 1.038 286 Y CA -1.717 56.402 58.100 0.033 0.000 1.089 286 Y CB 1.132 39.613 38.460 0.035 0.000 1.241 286 Y HN 0.070 nan 8.280 nan 0.000 0.468 287 T N -1.923 112.754 114.554 0.205 0.000 2.788 287 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 287 T C 0.953 175.729 174.700 0.126 0.000 0.984 287 T CA -0.562 61.617 62.100 0.133 0.000 0.972 287 T CB 0.929 69.851 68.868 0.090 0.000 1.039 287 T HN 0.713 nan 8.240 nan 0.000 0.530 288 K N 0.093 120.551 120.400 0.097 0.000 2.025 288 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 288 K C 2.550 179.184 176.600 0.057 0.000 1.049 288 K CA 0.942 57.279 56.287 0.083 0.000 0.933 288 K CB -0.156 32.387 32.500 0.072 0.000 0.714 288 K HN 0.445 nan 8.250 nan 0.000 0.438 289 K N 1.399 121.827 120.400 0.048 0.000 2.015 289 K HA -0.261 4.059 4.320 -0.000 0.000 0.220 289 K C 2.146 178.761 176.600 0.025 0.000 1.055 289 K CA 1.694 57.999 56.287 0.031 0.000 0.951 289 K CB -0.537 31.980 32.500 0.029 0.000 0.725 289 K HN 0.289 nan 8.250 nan 0.000 0.449 290 Q N 0.137 119.959 119.800 0.037 0.000 1.978 290 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 290 Q C 2.213 178.193 176.000 -0.032 0.000 1.013 290 Q CA 2.402 58.213 55.803 0.014 0.000 0.869 290 Q CB -0.495 28.279 28.738 0.060 0.000 0.953 290 Q HN 0.107 nan 8.270 nan 0.000 0.415 291 V N 0.699 120.604 119.914 -0.015 0.000 2.250 291 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 291 V C 2.312 178.378 176.094 -0.045 0.000 1.060 291 V CA 1.782 64.052 62.300 -0.049 0.000 1.030 291 V CB -0.676 31.154 31.823 0.012 0.000 0.643 291 V HN 0.312 nan 8.190 nan 0.000 0.445 292 L N -0.345 120.873 121.223 -0.007 0.000 1.997 292 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 292 L C 2.597 179.471 176.870 0.007 0.000 1.074 292 L CA 2.040 56.880 54.840 0.001 0.000 0.763 292 L CB -1.059 41.008 42.059 0.014 0.000 0.890 292 L HN 0.268 nan 8.230 nan 0.000 0.434 293 R N -1.775 118.728 120.500 0.006 0.000 2.083 293 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 293 R C 2.168 178.469 176.300 0.002 0.000 1.137 293 R CA 1.782 57.897 56.100 0.024 0.000 0.951 293 R CB -0.474 29.834 30.300 0.014 0.000 0.851 293 R HN 0.239 nan 8.270 nan 0.000 0.434 294 M N 1.269 120.834 119.600 -0.058 0.000 2.267 294 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 294 M C 1.947 178.161 176.300 -0.142 0.000 1.063 294 M CA 1.715 56.946 55.300 -0.115 0.000 1.090 294 M CB -0.146 32.338 32.600 -0.194 0.000 1.392 294 M HN 0.165 nan 8.290 nan 0.000 0.422 295 E N -1.717 118.419 120.200 -0.106 0.000 2.028 295 E HA -0.277 4.073 4.350 -0.000 0.000 0.190 295 E C 2.023 178.557 176.600 -0.110 0.000 0.984 295 E CA 1.589 57.916 56.400 -0.123 0.000 0.800 295 E CB -0.564 29.090 29.700 -0.076 0.000 0.758 295 E HN 0.679 nan 8.360 nan 0.000 0.448 296 H N -0.245 118.764 119.070 -0.102 0.000 2.387 296 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 296 H C 1.966 177.241 175.328 -0.089 0.000 1.090 296 H CA 1.717 57.714 56.048 -0.084 0.000 1.332 296 H CB -0.069 29.673 29.762 -0.033 0.000 1.386 296 H HN 0.267 nan 8.280 nan 0.000 0.516 297 L N -0.638 120.568 121.223 -0.029 0.000 2.056 297 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 297 L C 2.346 179.190 176.870 -0.043 0.000 1.078 297 L CA 1.016 55.842 54.840 -0.023 0.000 0.749 297 L CB -0.518 41.577 42.059 0.059 0.000 0.901 297 L HN 0.165 nan 8.230 nan 0.000 0.433 298 V N -0.263 119.586 119.914 -0.109 0.000 2.324 298 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 298 V C 2.451 178.401 176.094 -0.241 0.000 1.060 298 V CA 2.159 64.367 62.300 -0.154 0.000 1.042 298 V CB -0.495 31.125 31.823 -0.339 0.000 0.650 298 V HN 0.421 nan 8.190 nan 0.000 0.450 299 L N -0.796 120.178 121.223 -0.414 0.000 2.017 299 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 299 L C 2.541 179.120 176.870 -0.485 0.000 1.073 299 L CA 1.757 56.187 54.840 -0.683 0.000 0.745 299 L CB -0.725 40.650 42.059 -1.139 0.000 0.894 299 L HN 0.231 nan 8.230 nan 0.000 0.432 300 K N -0.091 120.094 120.400 -0.358 0.000 1.987 300 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 300 K C 2.025 178.551 176.600 -0.124 0.000 1.051 300 K CA 1.838 58.007 56.287 -0.196 0.000 0.942 300 K CB -0.698 31.716 32.500 -0.143 0.000 0.722 300 K HN 0.066 nan 8.250 nan 0.000 0.444 301 V N 1.912 121.777 119.914 -0.082 0.000 2.380 301 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 301 V C 2.131 178.179 176.094 -0.076 0.000 1.063 301 V CA 1.597 63.855 62.300 -0.071 0.000 1.055 301 V CB -0.416 31.376 31.823 -0.052 0.000 0.657 301 V HN 0.312 nan 8.190 nan 0.000 0.455 302 L N 0.518 121.684 121.223 -0.096 0.000 2.558 302 L HA 0.039 4.379 4.340 -0.000 0.000 0.225 302 L C 1.368 178.163 176.870 -0.124 0.000 1.128 302 L CA 0.784 55.547 54.840 -0.128 0.000 0.868 302 L CB -0.754 41.171 42.059 -0.223 0.000 1.006 302 L HN 0.699 nan 8.230 nan 0.000 0.454 303 T N -2.931 111.559 114.554 -0.108 0.000 3.558 303 T HA -0.325 4.025 4.350 -0.000 0.000 0.391 303 T C 0.411 175.155 174.700 0.074 0.000 0.766 303 T CA 0.489 62.578 62.100 -0.017 0.000 1.951 303 T CB -2.590 66.288 68.868 0.017 0.000 1.743 303 T HN 0.323 nan 8.240 nan 0.000 0.688 304 F N -1.039 118.831 119.950 -0.133 0.000 3.093 304 F HA -0.181 4.346 4.527 -0.000 0.000 0.283 304 F C 0.729 176.450 175.800 -0.133 0.000 0.848 304 F CA 1.414 59.332 58.000 -0.137 0.000 1.059 304 F CB -1.331 37.620 39.000 -0.083 0.000 1.191 304 F HN 0.548 nan 8.300 nan 0.000 0.514 305 D N 1.707 122.095 120.400 -0.020 0.000 2.483 305 D HA 0.276 4.916 4.640 -0.000 0.000 0.220 305 D C 1.296 177.511 176.300 -0.141 0.000 1.173 305 D CA -0.030 53.949 54.000 -0.034 0.000 0.964 305 D CB 0.300 41.087 40.800 -0.022 0.000 1.046 305 D HN 0.338 nan 8.370 nan 0.000 0.517 306 L N 0.621 121.735 121.223 -0.183 0.000 2.316 306 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 306 L C 1.883 178.573 176.870 -0.300 0.000 1.070 306 L CA 0.145 54.758 54.840 -0.378 0.000 0.820 306 L CB -0.054 41.656 42.059 -0.583 0.000 0.992 306 L HN 0.170 nan 8.230 nan 0.000 0.466 307 A N 1.549 124.268 122.820 -0.167 0.000 2.253 307 A HA 0.327 4.647 4.320 -0.000 0.000 0.225 307 A C 0.961 178.570 177.584 0.042 0.000 1.521 307 A CA 0.177 52.224 52.037 0.017 0.000 1.494 307 A CB -1.238 17.894 19.000 0.220 0.000 0.804 307 A HN 0.273 nan 8.150 nan 0.000 0.614 308 A N 1.224 124.051 122.820 0.012 0.000 2.492 308 A HA 0.501 4.821 4.320 -0.000 0.000 0.254 308 A C -2.264 175.340 177.584 0.033 0.000 1.091 308 A CA -1.078 50.984 52.037 0.042 0.000 0.768 308 A CB -0.211 18.845 19.000 0.094 0.000 1.028 308 A HN 0.391 nan 8.150 nan 0.000 0.498 309 P HA 0.235 nan 4.420 nan 0.000 0.268 309 P C 0.184 177.526 177.300 0.070 0.000 1.204 309 P CA 0.254 63.367 63.100 0.022 0.000 0.768 309 P CB 0.903 32.641 31.700 0.062 0.000 0.842 310 T N -1.542 113.033 114.554 0.035 0.000 2.926 310 T HA 0.292 4.642 4.350 -0.000 0.000 0.289 310 T C 1.020 175.754 174.700 0.056 0.000 1.054 310 T CA -0.719 61.404 62.100 0.039 0.000 1.015 310 T CB 0.577 69.414 68.868 -0.052 0.000 1.167 310 T HN -0.046 nan 8.240 nan 0.000 0.526 311 V N 1.608 121.547 119.914 0.041 0.000 2.332 311 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 311 V C 2.807 178.780 176.094 -0.202 0.000 1.055 311 V CA 2.577 64.871 62.300 -0.009 0.000 1.038 311 V CB -1.380 30.489 31.823 0.077 0.000 0.651 311 V HN 1.010 nan 8.190 nan 0.000 0.450 312 N N -0.140 118.259 118.700 -0.502 0.000 2.036 312 N HA -0.251 4.489 4.740 -0.000 0.000 0.195 312 N C 1.922 177.225 175.510 -0.346 0.000 1.037 312 N CA 2.126 54.878 53.050 -0.497 0.000 0.855 312 N CB -0.185 37.898 38.487 -0.673 0.000 1.033 312 N HN 0.554 nan 8.380 nan 0.000 0.423 313 Q N -0.905 118.721 119.800 -0.290 0.000 2.014 313 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 313 Q C 2.038 177.801 176.000 -0.395 0.000 0.993 313 Q CA 1.928 57.552 55.803 -0.298 0.000 0.850 313 Q CB -0.398 28.167 28.738 -0.289 0.000 0.916 313 Q HN 0.435 nan 8.270 nan 0.000 0.417 314 F N 0.520 120.258 119.950 -0.352 0.000 2.043 314 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 314 F C 2.288 177.472 175.800 -1.027 0.000 1.121 314 F CA 0.846 58.490 58.000 -0.592 0.000 1.199 314 F CB -0.633 38.032 39.000 -0.558 0.000 0.968 314 F HN 0.094 nan 8.300 nan 0.000 0.478 315 L N 0.224 120.998 121.223 -0.748 0.000 2.113 315 L HA -0.324 4.016 4.340 -0.000 0.000 0.221 315 L C 2.359 178.589 176.870 -1.067 0.000 1.084 315 L CA 2.369 56.682 54.840 -0.877 0.000 0.787 315 L CB -1.645 40.009 42.059 -0.675 0.000 0.893 315 L HN 0.233 nan 8.230 nan 0.000 0.440 316 T N -1.943 112.171 114.554 -0.733 0.000 2.985 316 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 316 T C 1.743 176.346 174.700 -0.161 0.000 1.076 316 T CA 0.919 62.741 62.100 -0.463 0.000 1.135 316 T CB -0.025 68.694 68.868 -0.249 0.000 0.890 316 T HN 0.484 nan 8.240 nan 0.000 0.480 317 Q N 0.050 119.752 119.800 -0.163 0.000 2.020 317 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 317 Q C 2.059 178.181 176.000 0.204 0.000 0.974 317 Q CA 1.089 56.906 55.803 0.023 0.000 0.829 317 Q CB -0.344 28.442 28.738 0.081 0.000 0.894 317 Q HN 0.484 nan 8.270 nan 0.000 0.433 318 Y N 0.139 120.367 120.300 -0.120 0.000 2.139 318 Y HA -0.228 4.321 4.550 -0.000 0.000 0.282 318 Y C 2.136 177.895 175.900 -0.236 0.000 1.179 318 Y CA 0.398 58.305 58.100 -0.322 0.000 1.161 318 Y CB -0.976 37.154 38.460 -0.550 0.000 0.970 318 Y HN 0.107 nan 8.280 nan 0.000 0.511 319 F N -0.482 119.416 119.950 -0.087 0.000 2.307 319 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 319 F C 2.154 178.016 175.800 0.103 0.000 1.076 319 F CA 0.558 58.574 58.000 0.025 0.000 1.383 319 F CB -1.110 37.928 39.000 0.063 0.000 1.055 319 F HN 0.099 nan 8.300 nan 0.000 0.526 320 L N -1.244 120.158 121.223 0.299 0.000 2.492 320 L HA -0.100 4.240 4.340 -0.000 0.000 0.223 320 L C 1.391 178.301 176.870 0.068 0.000 1.132 320 L CA 0.551 55.490 54.840 0.165 0.000 0.850 320 L CB -0.421 41.699 42.059 0.101 0.000 0.966 320 L HN 0.176 nan 8.230 nan 0.000 0.454 321 H N -0.693 118.423 119.070 0.077 0.000 2.537 321 H HA 0.178 4.734 4.556 -0.000 0.000 0.295 321 H C 0.166 175.562 175.328 0.114 0.000 1.054 321 H CA -0.173 55.905 56.048 0.051 0.000 1.156 321 H CB 0.434 30.175 29.762 -0.035 0.000 1.468 321 H HN 0.367 nan 8.280 nan 0.000 0.551 322 Q N 1.716 121.657 119.800 0.236 0.000 2.288 322 Q HA 0.069 4.409 4.340 -0.000 0.000 0.258 322 Q C -0.218 175.852 176.000 0.116 0.000 0.957 322 Q CA -0.301 55.635 55.803 0.221 0.000 0.919 322 Q CB 1.160 30.013 28.738 0.191 0.000 1.185 322 Q HN 0.199 nan 8.270 nan 0.000 0.408 323 Q N 5.032 124.888 119.800 0.093 0.000 2.571 323 Q HA 0.299 4.639 4.340 -0.000 0.000 0.243 323 Q C -2.342 173.675 176.000 0.029 0.000 1.055 323 Q CA -1.633 54.200 55.803 0.050 0.000 0.815 323 Q CB 0.741 29.506 28.738 0.044 0.000 1.151 323 Q HN 0.408 nan 8.270 nan 0.000 0.519 324 P HA 0.448 nan 4.420 nan 0.000 0.323 324 P C -0.882 176.431 177.300 0.022 0.000 1.309 324 P CA -0.691 62.422 63.100 0.022 0.000 0.739 324 P CB 0.389 32.095 31.700 0.009 0.000 1.454 325 A N 0.494 123.320 122.820 0.011 0.000 2.454 325 A HA 0.180 4.500 4.320 -0.000 0.000 0.260 325 A C 0.352 177.911 177.584 -0.043 0.000 1.106 325 A CA -0.186 51.845 52.037 -0.010 0.000 0.780 325 A CB -1.075 17.919 19.000 -0.011 0.000 1.044 325 A HN 0.610 nan 8.150 nan 0.000 0.498 326 N N 1.937 120.592 118.700 -0.075 0.000 2.399 326 N HA 0.231 4.971 4.740 -0.000 0.000 0.280 326 N C 1.120 176.526 175.510 -0.173 0.000 1.008 326 N CA -0.281 52.708 53.050 -0.101 0.000 0.894 326 N CB 1.326 39.768 38.487 -0.075 0.000 1.273 326 N HN 0.793 nan 8.380 nan 0.000 0.486 327 C N 4.304 123.481 119.300 -0.206 0.000 2.413 327 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 327 C C 2.231 177.031 174.990 -0.317 0.000 1.224 327 C CA 0.770 59.591 59.018 -0.329 0.000 1.732 327 C CB -0.982 26.447 27.740 -0.520 0.000 2.050 327 C HN 0.768 nan 8.230 nan 0.000 0.463 328 K N 0.999 121.238 120.400 -0.268 0.000 2.189 328 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 328 K C 2.011 178.572 176.600 -0.064 0.000 1.046 328 K CA 2.086 58.298 56.287 -0.125 0.000 0.928 328 K CB -0.467 31.995 32.500 -0.063 0.000 0.720 328 K HN 0.652 nan 8.250 nan 0.000 0.458 329 V N 1.026 120.888 119.914 -0.088 0.000 2.407 329 V HA -0.168 3.951 4.120 -0.000 0.000 0.245 329 V C 2.003 178.087 176.094 -0.017 0.000 1.041 329 V CA 1.482 63.757 62.300 -0.043 0.000 1.040 329 V CB -0.440 31.350 31.823 -0.055 0.000 0.671 329 V HN 0.296 nan 8.190 nan 0.000 0.455 330 E N 0.982 121.052 120.200 -0.217 0.000 2.007 330 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 330 E C 2.418 179.122 176.600 0.174 0.000 0.999 330 E CA 1.812 57.964 56.400 -0.414 0.000 0.811 330 E CB -0.340 28.875 29.700 -0.808 0.000 0.762 330 E HN 0.540 nan 8.360 nan 0.000 0.450 331 S N 1.398 117.184 115.700 0.143 0.000 2.380 331 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 331 S C 1.993 176.700 174.600 0.178 0.000 1.050 331 S CA 1.478 59.847 58.200 0.282 0.000 1.100 331 S CB -0.576 62.791 63.200 0.279 0.000 0.984 331 S HN 0.153 nan 8.310 nan 0.000 0.434 332 L N 1.865 123.144 121.223 0.093 0.000 2.013 332 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 332 L C 2.484 179.399 176.870 0.075 0.000 1.073 332 L CA 2.100 56.965 54.840 0.041 0.000 0.753 332 L CB -1.153 40.923 42.059 0.029 0.000 0.890 332 L HN 0.297 nan 8.230 nan 0.000 0.432 333 A N -0.878 122.035 122.820 0.156 0.000 1.908 333 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 333 A C 2.235 179.893 177.584 0.123 0.000 1.181 333 A CA 2.242 54.392 52.037 0.188 0.000 0.627 333 A CB -0.591 18.655 19.000 0.411 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.445 334 M N -1.842 117.872 119.600 0.189 0.000 2.460 334 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 334 M C 1.997 178.280 176.300 -0.028 0.000 1.071 334 M CA 0.951 56.342 55.300 0.151 0.000 1.096 334 M CB -0.525 32.265 32.600 0.318 0.000 1.408 334 M HN 0.584 nan 8.290 nan 0.000 0.463 335 F N 1.998 121.604 119.950 -0.573 0.000 2.022 335 F HA -0.142 4.385 4.527 -0.000 0.000 0.293 335 F C 1.962 177.494 175.800 -0.447 0.000 1.142 335 F CA 1.531 58.950 58.000 -0.969 0.000 1.177 335 F CB -0.677 37.692 39.000 -1.052 0.000 0.982 335 F HN -0.078 nan 8.300 nan 0.000 0.473 336 L N 0.396 121.344 121.223 -0.458 0.000 2.089 336 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 336 L C 2.680 179.325 176.870 -0.375 0.000 1.079 336 L CA 1.642 56.184 54.840 -0.497 0.000 0.758 336 L CB -1.829 40.046 42.059 -0.306 0.000 0.891 336 L HN 0.484 nan 8.230 nan 0.000 0.433 337 G N -0.836 107.839 108.800 -0.208 0.000 2.402 337 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 337 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 337 G C 1.453 176.279 174.900 -0.124 0.000 1.162 337 G CA 0.569 45.611 45.100 -0.097 0.000 0.777 337 G HN 0.352 nan 8.290 nan 0.000 0.539 338 E N -0.093 120.017 120.200 -0.150 0.000 2.051 338 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 338 E C 2.482 178.884 176.600 -0.331 0.000 0.991 338 E CA 0.530 56.796 56.400 -0.224 0.000 0.799 338 E CB -0.216 29.418 29.700 -0.110 0.000 0.748 338 E HN 0.352 nan 8.360 nan 0.000 0.449 339 L N 0.893 121.838 121.223 -0.463 0.000 2.447 339 L HA -0.163 4.177 4.340 -0.000 0.000 0.225 339 L C 2.468 179.071 176.870 -0.445 0.000 1.148 339 L CA 1.018 55.569 54.840 -0.481 0.000 0.808 339 L CB -0.519 41.166 42.059 -0.624 0.000 0.928 339 L HN 0.251 nan 8.230 nan 0.000 0.448 340 S N -0.154 115.235 115.700 -0.520 0.000 2.406 340 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 340 S C 1.889 176.282 174.600 -0.345 0.000 1.020 340 S CA 0.487 58.228 58.200 -0.765 0.000 0.965 340 S CB -0.338 62.454 63.200 -0.679 0.000 0.798 340 S HN 0.411 nan 8.310 nan 0.000 0.488 341 L N 0.608 121.683 121.223 -0.247 0.000 2.083 341 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 341 L C 2.600 179.439 176.870 -0.052 0.000 1.083 341 L CA 1.379 56.130 54.840 -0.148 0.000 0.752 341 L CB -0.677 41.247 42.059 -0.226 0.000 0.899 341 L HN 0.346 nan 8.230 nan 0.000 0.433 342 I N -0.437 120.092 120.570 -0.067 0.000 2.163 342 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 342 I C 0.369 176.544 176.117 0.097 0.000 1.081 342 I CA 1.068 62.364 61.300 -0.006 0.000 1.353 342 I CB -0.145 37.791 38.000 -0.107 0.000 1.054 342 I HN 0.225 nan 8.210 nan 0.000 0.407 343 D N 1.914 122.418 120.400 0.174 0.000 2.441 343 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 343 D C 1.057 177.453 176.300 0.159 0.000 1.156 343 D CA 0.125 54.242 54.000 0.195 0.000 0.896 343 D CB 1.546 42.486 40.800 0.233 0.000 1.028 343 D HN 0.156 nan 8.370 nan 0.000 0.509 344 A N 2.852 125.711 122.820 0.065 0.000 1.971 344 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 344 A C 1.056 178.606 177.584 -0.057 0.000 1.182 344 A CA 1.464 53.495 52.037 -0.010 0.000 0.649 344 A CB -0.108 18.826 19.000 -0.110 0.000 0.818 344 A HN 0.472 nan 8.150 nan 0.000 0.458 345 D N -1.879 118.480 120.400 -0.069 0.000 2.461 345 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 345 D C -1.991 174.202 176.300 -0.177 0.000 1.094 345 D CA -2.036 51.884 54.000 -0.132 0.000 0.868 345 D CB 1.494 42.225 40.800 -0.115 0.000 1.062 345 D HN 0.109 nan 8.370 nan 0.000 0.530 346 P HA 0.078 nan 4.420 nan 0.000 0.268 346 P C 0.404 177.517 177.300 -0.312 0.000 1.248 346 P CA 0.041 62.920 63.100 -0.368 0.000 0.851 346 P CB 0.136 31.607 31.700 -0.381 0.000 1.238 347 Y N -0.320 120.003 120.300 0.038 0.000 2.488 347 Y HA 0.072 4.622 4.550 -0.000 0.000 0.319 347 Y C 1.767 177.688 175.900 0.035 0.000 1.212 347 Y CA 0.114 58.283 58.100 0.114 0.000 1.273 347 Y CB -0.660 37.857 38.460 0.095 0.000 1.074 347 Y HN -0.117 nan 8.280 nan 0.000 0.503 348 L N -0.087 121.154 121.223 0.030 0.000 2.416 348 L HA 0.014 4.354 4.340 -0.000 0.000 0.216 348 L C 1.959 178.761 176.870 -0.113 0.000 1.098 348 L CA 0.843 55.677 54.840 -0.011 0.000 0.840 348 L CB -0.333 41.699 42.059 -0.045 0.000 0.981 348 L HN 0.048 nan 8.230 nan 0.000 0.462 349 K N -0.599 119.619 120.400 -0.303 0.000 2.103 349 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 349 K C -0.080 176.244 176.600 -0.459 0.000 1.048 349 K CA 1.146 57.110 56.287 -0.539 0.000 0.930 349 K CB -0.373 31.468 32.500 -1.099 0.000 0.716 349 K HN 0.142 nan 8.250 nan 0.000 0.444 350 Y N 0.536 120.830 120.300 -0.010 0.000 2.361 350 Y HA 0.305 4.855 4.550 -0.000 0.000 0.332 350 Y C 0.620 176.514 175.900 -0.010 0.000 1.101 350 Y CA -1.101 56.988 58.100 -0.019 0.000 1.137 350 Y CB 0.734 39.201 38.460 0.012 0.000 1.207 350 Y HN -0.172 nan 8.280 nan 0.000 0.463 351 L N 4.963 126.264 121.223 0.130 0.000 2.395 351 L HA 0.263 4.603 4.340 -0.000 0.000 0.269 351 L C -1.444 175.433 176.870 0.013 0.000 1.133 351 L CA -1.656 53.215 54.840 0.052 0.000 0.812 351 L CB 0.756 42.827 42.059 0.021 0.000 1.125 351 L HN 0.445 nan 8.230 nan 0.000 0.452 352 P HA -0.219 nan 4.420 nan 0.000 0.217 352 P C 1.521 178.712 177.300 -0.181 0.000 1.151 352 P CA 1.585 64.681 63.100 -0.006 0.000 0.849 352 P CB 0.113 31.874 31.700 0.102 0.000 0.787 353 S N -1.485 113.914 115.700 -0.502 0.000 2.368 353 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 353 S C 2.018 176.568 174.600 -0.083 0.000 1.030 353 S CA 1.471 59.206 58.200 -0.774 0.000 0.999 353 S CB -1.669 61.053 63.200 -0.795 0.000 0.844 353 S HN -0.018 nan 8.310 nan 0.000 0.459 354 V N 2.000 121.841 119.914 -0.121 0.000 2.379 354 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 354 V C 2.413 178.373 176.094 -0.224 0.000 1.044 354 V CA 1.425 63.559 62.300 -0.277 0.000 1.036 354 V CB -0.704 30.907 31.823 -0.354 0.000 0.664 354 V HN 0.460 nan 8.190 nan 0.000 0.453 355 I N 0.683 121.175 120.570 -0.130 0.000 2.127 355 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 355 I C 2.669 178.750 176.117 -0.061 0.000 1.075 355 I CA 1.713 62.948 61.300 -0.108 0.000 1.334 355 I CB -0.608 37.364 38.000 -0.047 0.000 1.040 355 I HN 0.289 nan 8.210 nan 0.000 0.405 356 A N 0.877 123.695 122.820 -0.004 0.000 1.972 356 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 356 A C 2.395 180.157 177.584 0.297 0.000 1.169 356 A CA 1.798 53.873 52.037 0.064 0.000 0.635 356 A CB -1.404 17.524 19.000 -0.121 0.000 0.810 356 A HN 0.493 nan 8.150 nan 0.000 0.446 357 G N -0.260 108.694 108.800 0.257 0.000 2.511 357 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 357 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 357 G C 1.769 176.518 174.900 -0.252 0.000 1.218 357 G CA 1.598 46.604 45.100 -0.158 0.000 0.788 357 G HN 0.865 nan 8.290 nan 0.000 0.560 358 A N 0.761 123.433 122.820 -0.246 0.000 2.015 358 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 358 A C 2.741 180.312 177.584 -0.022 0.000 1.163 358 A CA 2.003 53.922 52.037 -0.196 0.000 0.646 358 A CB -0.585 18.262 19.000 -0.254 0.000 0.806 358 A HN 0.774 nan 8.150 nan 0.000 0.448 359 A N -0.530 122.300 122.820 0.017 0.000 1.845 359 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 359 A C 1.975 179.669 177.584 0.184 0.000 1.195 359 A CA 1.620 53.692 52.037 0.058 0.000 0.616 359 A CB -0.924 18.100 19.000 0.040 0.000 0.832 359 A HN 0.639 nan 8.150 nan 0.000 0.443 360 F N 0.833 120.891 119.950 0.180 0.000 2.063 360 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 360 F C 2.274 178.268 175.800 0.322 0.000 1.105 360 F CA 2.542 60.746 58.000 0.339 0.000 1.215 360 F CB -0.979 38.374 39.000 0.588 0.000 0.972 360 F HN 0.625 nan 8.300 nan 0.000 0.483 361 H N -0.744 118.375 119.070 0.082 0.000 2.270 361 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 361 H C 2.235 177.540 175.328 -0.038 0.000 1.077 361 H CA 2.132 58.169 56.048 -0.018 0.000 1.294 361 H CB -0.834 28.927 29.762 -0.002 0.000 1.371 361 H HN 0.229 nan 8.280 nan 0.000 0.491 362 L N 1.047 122.213 121.223 -0.095 0.000 2.077 362 L HA -0.349 3.991 4.340 -0.000 0.000 0.231 362 L C 2.652 179.489 176.870 -0.055 0.000 1.100 362 L CA 2.455 57.240 54.840 -0.092 0.000 0.819 362 L CB -1.570 40.512 42.059 0.038 0.000 0.913 362 L HN 0.622 nan 8.230 nan 0.000 0.446 363 A N -1.343 121.452 122.820 -0.041 0.000 1.841 363 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 363 A C 2.280 179.827 177.584 -0.061 0.000 1.199 363 A CA 2.082 54.107 52.037 -0.020 0.000 0.621 363 A CB -1.163 17.855 19.000 0.030 0.000 0.835 363 A HN 0.471 nan 8.150 nan 0.000 0.445 364 L N -1.921 119.200 121.223 -0.169 0.000 2.079 364 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 364 L C 2.307 179.115 176.870 -0.104 0.000 1.081 364 L CA 2.176 56.907 54.840 -0.181 0.000 0.752 364 L CB -0.625 41.228 42.059 -0.344 0.000 0.896 364 L HN 0.523 nan 8.230 nan 0.000 0.433 365 Y N 0.341 120.467 120.300 -0.291 0.000 2.030 365 Y HA -0.356 4.194 4.550 -0.000 0.000 0.274 365 Y C 2.572 178.405 175.900 -0.111 0.000 1.153 365 Y CA 2.581 60.540 58.100 -0.234 0.000 1.115 365 Y CB -0.882 37.355 38.460 -0.372 0.000 0.969 365 Y HN 0.221 nan 8.280 nan 0.000 0.488 366 T N -0.642 113.946 114.554 0.058 0.000 2.849 366 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 366 T C 1.627 176.321 174.700 -0.011 0.000 1.066 366 T CA 1.764 63.901 62.100 0.061 0.000 1.130 366 T CB -0.626 68.370 68.868 0.213 0.000 0.864 366 T HN 0.390 nan 8.240 nan 0.000 0.481 367 V N -0.778 119.115 119.914 -0.035 0.000 3.645 367 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 367 V C 1.678 177.732 176.094 -0.066 0.000 1.356 367 V CA 0.669 62.944 62.300 -0.041 0.000 1.051 367 V CB -0.209 31.596 31.823 -0.029 0.000 0.828 367 V HN 0.556 nan 8.190 nan 0.000 0.441 368 T N -4.663 109.834 114.554 -0.096 0.000 3.123 368 T HA 0.437 4.787 4.350 -0.000 0.000 0.259 368 T C 1.614 176.242 174.700 -0.119 0.000 0.871 368 T CA 0.938 62.985 62.100 -0.089 0.000 0.857 368 T CB 0.686 69.516 68.868 -0.064 0.000 1.267 368 T HN 1.369 nan 8.240 nan 0.000 0.556 369 G N 1.570 110.253 108.800 -0.195 0.000 2.176 369 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 369 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 369 G C 0.132 174.973 174.900 -0.099 0.000 0.979 369 G CA 0.440 45.376 45.100 -0.273 0.000 0.641 369 G HN 0.710 nan 8.290 nan 0.000 0.530 370 Q N -0.191 119.580 119.800 -0.048 0.000 2.700 370 Q HA 0.612 4.952 4.340 -0.000 0.000 0.191 370 Q C 0.474 176.523 176.000 0.082 0.000 1.134 370 Q CA 0.913 56.723 55.803 0.011 0.000 1.193 370 Q CB 0.564 29.294 28.738 -0.014 0.000 1.250 370 Q HN 0.331 nan 8.270 nan 0.000 0.670 371 S N -1.769 113.993 115.700 0.103 0.000 2.596 371 S HA 0.181 4.651 4.470 -0.000 0.000 0.270 371 S C -1.971 172.789 174.600 0.266 0.000 1.155 371 S CA -0.747 57.579 58.200 0.209 0.000 0.827 371 S CB 0.548 63.920 63.200 0.287 0.000 1.130 371 S HN 0.637 nan 8.310 nan 0.000 0.467 372 W N 4.535 125.944 121.300 0.182 0.000 2.568 372 W HA 0.036 4.696 4.660 -0.000 0.000 0.343 372 W C -2.670 173.926 176.519 0.129 0.000 1.097 372 W CA -0.251 57.195 57.345 0.168 0.000 1.171 372 W CB 0.177 29.713 29.460 0.128 0.000 1.142 372 W HN 0.384 nan 8.180 nan 0.000 0.569 373 P HA 0.068 nan 4.420 nan 0.000 0.281 373 P C 0.085 177.165 177.300 -0.367 0.000 1.249 373 P CA 0.137 63.126 63.100 -0.185 0.000 0.810 373 P CB 0.730 32.385 31.700 -0.076 0.000 1.008 374 E N 0.350 120.445 120.200 -0.176 0.000 2.347 374 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 374 E C 1.679 178.186 176.600 -0.155 0.000 1.008 374 E CA 1.016 57.330 56.400 -0.143 0.000 0.852 374 E CB -0.212 29.457 29.700 -0.052 0.000 0.783 374 E HN 0.515 nan 8.360 nan 0.000 0.505 375 S N 1.416 117.035 115.700 -0.135 0.000 2.368 375 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 375 S C 2.017 176.435 174.600 -0.302 0.000 1.030 375 S CA 0.738 58.892 58.200 -0.078 0.000 0.999 375 S CB -0.266 63.045 63.200 0.185 0.000 0.844 375 S HN 0.233 nan 8.310 nan 0.000 0.459 376 L N 0.354 121.199 121.223 -0.630 0.000 2.418 376 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 376 L C 2.276 178.793 176.870 -0.589 0.000 1.125 376 L CA 0.363 54.660 54.840 -0.904 0.000 0.835 376 L CB -0.343 40.781 42.059 -1.560 0.000 0.953 376 L HN 0.329 nan 8.230 nan 0.000 0.454 377 I N -0.485 119.812 120.570 -0.457 0.000 2.361 377 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 377 I C 2.547 178.619 176.117 -0.074 0.000 1.133 377 I CA 1.304 62.545 61.300 -0.098 0.000 1.413 377 I CB -0.195 37.786 38.000 -0.032 0.000 1.073 377 I HN 0.205 nan 8.210 nan 0.000 0.424 378 R N 0.254 120.676 120.500 -0.131 0.000 2.223 378 R HA -0.021 4.319 4.340 -0.000 0.000 0.198 378 R C 2.108 178.342 176.300 -0.110 0.000 0.984 378 R CA 0.318 56.367 56.100 -0.085 0.000 1.018 378 R CB 0.030 30.295 30.300 -0.059 0.000 0.945 378 R HN 0.224 nan 8.270 nan 0.000 0.479 379 K N 0.824 121.106 120.400 -0.196 0.000 2.432 379 K HA -0.045 4.275 4.320 -0.000 0.000 0.196 379 K C 1.190 177.643 176.600 -0.244 0.000 1.038 379 K CA 1.521 57.664 56.287 -0.240 0.000 0.986 379 K CB 0.365 32.656 32.500 -0.349 0.000 0.782 379 K HN 0.142 nan 8.250 nan 0.000 0.485 380 T N -5.638 108.799 114.554 -0.194 0.000 2.966 380 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 380 T C 1.281 175.777 174.700 -0.340 0.000 0.961 380 T CA 0.404 62.352 62.100 -0.253 0.000 0.915 380 T CB 0.631 69.343 68.868 -0.259 0.000 1.186 380 T HN 0.183 nan 8.240 nan 0.000 0.505 381 G N 1.171 109.904 108.800 -0.112 0.000 2.162 381 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 381 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 381 G C -0.378 174.619 174.900 0.163 0.000 0.976 381 G CA 0.283 45.381 45.100 -0.002 0.000 0.655 381 G HN 0.589 nan 8.290 nan 0.000 0.533 382 Y N 1.292 121.669 120.300 0.129 0.000 2.342 382 Y HA 0.651 5.200 4.550 -0.000 0.000 0.338 382 Y C 0.943 176.965 175.900 0.202 0.000 0.965 382 Y CA -1.081 57.086 58.100 0.110 0.000 1.159 382 Y CB 1.264 39.760 38.460 0.060 0.000 1.157 382 Y HN 0.300 nan 8.280 nan 0.000 0.486 383 T N 0.358 115.053 114.554 0.235 0.000 2.897 383 T HA 0.277 4.627 4.350 -0.000 0.000 0.278 383 T C 1.211 175.959 174.700 0.079 0.000 0.981 383 T CA -0.628 61.588 62.100 0.193 0.000 0.973 383 T CB 0.918 69.853 68.868 0.111 0.000 1.092 383 T HN 0.384 nan 8.240 nan 0.000 0.543 384 L N 1.087 122.356 121.223 0.077 0.000 1.991 384 L HA -0.071 4.269 4.340 -0.000 0.000 0.221 384 L C 2.758 179.544 176.870 -0.140 0.000 1.079 384 L CA 2.255 57.043 54.840 -0.088 0.000 0.778 384 L CB -1.591 40.437 42.059 -0.053 0.000 0.893 384 L HN 0.961 nan 8.230 nan 0.000 0.437 385 E N -0.434 119.723 120.200 -0.071 0.000 2.086 385 E HA -0.243 4.107 4.350 -0.000 0.000 0.205 385 E C 2.242 178.783 176.600 -0.099 0.000 1.027 385 E CA 2.063 58.420 56.400 -0.071 0.000 0.830 385 E CB -0.400 29.283 29.700 -0.029 0.000 0.751 385 E HN 0.650 nan 8.360 nan 0.000 0.456 386 S N 0.022 115.672 115.700 -0.084 0.000 2.370 386 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 386 S C 1.953 176.417 174.600 -0.227 0.000 1.033 386 S CA 1.337 59.471 58.200 -0.111 0.000 1.011 386 S CB -0.425 62.748 63.200 -0.046 0.000 0.852 386 S HN 0.293 nan 8.310 nan 0.000 0.457 387 L N 1.469 122.506 121.223 -0.309 0.000 2.645 387 L HA 0.185 4.525 4.340 -0.000 0.000 0.235 387 L C 2.353 179.010 176.870 -0.354 0.000 1.150 387 L CA 0.325 54.913 54.840 -0.418 0.000 0.911 387 L CB -0.328 41.400 42.059 -0.552 0.000 1.077 387 L HN 0.342 nan 8.230 nan 0.000 0.438 388 K N 1.131 121.378 120.400 -0.255 0.000 2.137 388 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 388 K C -0.620 175.883 176.600 -0.161 0.000 1.052 388 K CA 0.504 56.665 56.287 -0.211 0.000 0.961 388 K CB -0.431 31.977 32.500 -0.153 0.000 0.741 388 K HN 0.138 nan 8.250 nan 0.000 0.452 389 P HA -0.156 nan 4.420 nan 0.000 0.215 389 P C 1.637 178.870 177.300 -0.112 0.000 1.157 389 P CA 1.125 64.198 63.100 -0.045 0.000 0.868 389 P CB -0.130 31.592 31.700 0.037 0.000 0.788 390 C N -1.578 117.481 119.300 -0.403 0.000 2.481 390 C HA 0.081 4.541 4.460 -0.000 0.000 0.275 390 C C 2.345 177.092 174.990 -0.406 0.000 1.419 390 C CA 0.088 58.559 59.018 -0.912 0.000 1.773 390 C CB -2.119 24.751 27.740 -1.451 0.000 1.862 390 C HN 0.094 nan 8.230 nan 0.000 0.530 391 L N 0.564 121.622 121.223 -0.274 0.000 2.202 391 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 391 L C 2.303 179.147 176.870 -0.043 0.000 1.083 391 L CA 1.849 56.584 54.840 -0.176 0.000 0.790 391 L CB -0.674 41.233 42.059 -0.253 0.000 0.942 391 L HN 0.187 nan 8.230 nan 0.000 0.452 392 M N -0.695 118.886 119.600 -0.033 0.000 2.064 392 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 392 M C 1.878 178.250 176.300 0.120 0.000 1.073 392 M CA 1.470 56.811 55.300 0.069 0.000 1.124 392 M CB -1.276 31.347 32.600 0.038 0.000 1.326 392 M HN 0.189 nan 8.290 nan 0.000 0.410 393 D N 1.080 121.519 120.400 0.066 0.000 2.230 393 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 393 D C 1.961 178.382 176.300 0.200 0.000 1.006 393 D CA 1.507 55.551 54.000 0.074 0.000 0.853 393 D CB -0.629 40.173 40.800 0.003 0.000 0.959 393 D HN 0.308 nan 8.370 nan 0.000 0.449 394 L N -0.245 121.145 121.223 0.278 0.000 2.362 394 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 394 L C 2.086 179.106 176.870 0.250 0.000 1.134 394 L CA 1.381 56.403 54.840 0.302 0.000 0.807 394 L CB -0.230 41.911 42.059 0.138 0.000 0.927 394 L HN 0.062 nan 8.230 nan 0.000 0.447 395 H N -0.107 119.038 119.070 0.125 0.000 2.253 395 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 395 H C 2.095 177.525 175.328 0.171 0.000 1.067 395 H CA 2.283 58.429 56.048 0.164 0.000 1.245 395 H CB -0.228 29.592 29.762 0.098 0.000 1.364 395 H HN 0.366 nan 8.280 nan 0.000 0.494 396 Q N -0.150 119.674 119.800 0.040 0.000 2.082 396 Q HA -0.194 4.145 4.340 -0.000 0.000 0.211 396 Q C 2.386 178.415 176.000 0.049 0.000 1.002 396 Q CA 2.135 57.907 55.803 -0.051 0.000 0.868 396 Q CB -1.224 27.514 28.738 -0.001 0.000 0.931 396 Q HN 0.503 nan 8.270 nan 0.000 0.414 397 T N 1.366 116.005 114.554 0.141 0.000 2.564 397 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 397 T C 1.528 176.336 174.700 0.182 0.000 1.100 397 T CA 1.944 64.148 62.100 0.173 0.000 1.171 397 T CB -0.669 68.332 68.868 0.221 0.000 0.863 397 T HN 0.277 nan 8.240 nan 0.000 0.430 398 Y N 1.981 122.303 120.300 0.037 0.000 1.956 398 Y HA -0.243 4.307 4.550 -0.000 0.000 0.258 398 Y C 2.319 178.246 175.900 0.044 0.000 1.152 398 Y CA 1.261 59.397 58.100 0.059 0.000 1.093 398 Y CB -1.224 37.330 38.460 0.156 0.000 0.945 398 Y HN 0.205 nan 8.280 nan 0.000 0.488 399 L N 0.101 121.296 121.223 -0.047 0.000 1.957 399 L HA -0.361 3.979 4.340 -0.000 0.000 0.228 399 L C 2.298 179.149 176.870 -0.032 0.000 1.086 399 L CA 2.431 57.181 54.840 -0.151 0.000 0.796 399 L CB -0.863 41.061 42.059 -0.224 0.000 0.900 399 L HN 0.196 nan 8.230 nan 0.000 0.439 400 K N 0.172 120.578 120.400 0.009 0.000 2.574 400 K HA -0.035 4.285 4.320 -0.000 0.000 0.193 400 K C 1.952 178.614 176.600 0.103 0.000 1.035 400 K CA 0.624 56.938 56.287 0.045 0.000 0.982 400 K CB -0.195 32.332 32.500 0.046 0.000 0.795 400 K HN 0.359 nan 8.250 nan 0.000 0.491 401 A N 2.676 125.576 122.820 0.132 0.000 1.948 401 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 401 A C -0.625 177.065 177.584 0.177 0.000 1.177 401 A CA 1.129 53.267 52.037 0.169 0.000 0.636 401 A CB -1.141 17.983 19.000 0.207 0.000 0.815 401 A HN 0.200 nan 8.150 nan 0.000 0.449 402 P HA -0.029 nan 4.420 nan 0.000 0.249 402 P C 0.649 178.014 177.300 0.109 0.000 1.241 402 P CA 0.725 63.904 63.100 0.133 0.000 0.781 402 P CB 0.237 31.999 31.700 0.104 0.000 1.088 403 Q N -2.920 116.947 119.800 0.112 0.000 2.280 403 Q HA 0.037 4.377 4.340 -0.000 0.000 0.244 403 Q C 0.719 176.773 176.000 0.089 0.000 0.847 403 Q CA -0.034 55.817 55.803 0.079 0.000 0.945 403 Q CB -0.634 28.130 28.738 0.043 0.000 1.115 403 Q HN 0.324 nan 8.270 nan 0.000 0.513 404 H N 1.743 120.838 119.070 0.043 0.000 3.134 404 H HA 0.029 4.585 4.556 -0.000 0.000 0.326 404 H C 0.959 176.311 175.328 0.041 0.000 1.017 404 H CA 1.195 57.268 56.048 0.040 0.000 1.359 404 H CB 0.979 30.768 29.762 0.045 0.000 1.300 404 H HN 0.281 nan 8.280 nan 0.000 0.596 405 A N 4.565 127.341 122.820 -0.074 0.000 2.131 405 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 405 A C 0.967 178.688 177.584 0.229 0.000 1.158 405 A CA 1.090 53.163 52.037 0.062 0.000 0.665 405 A CB 0.050 19.032 19.000 -0.030 0.000 0.795 405 A HN 0.690 nan 8.150 nan 0.000 0.460 406 Q N -0.687 119.436 119.800 0.538 0.000 2.333 406 Q HA 0.452 4.792 4.340 -0.000 0.000 0.265 406 Q C -0.029 176.054 176.000 0.138 0.000 0.989 406 Q CA -0.172 55.801 55.803 0.283 0.000 0.842 406 Q CB 1.615 30.476 28.738 0.205 0.000 1.262 406 Q HN 0.298 nan 8.270 nan 0.000 0.451 407 Q N 0.555 120.424 119.800 0.115 0.000 2.149 407 Q HA 0.220 4.560 4.340 -0.000 0.000 0.221 407 Q C 0.276 176.339 176.000 0.106 0.000 0.807 407 Q CA 0.120 55.989 55.803 0.110 0.000 1.000 407 Q CB 1.190 29.996 28.738 0.113 0.000 1.157 407 Q HN 0.566 nan 8.270 nan 0.000 0.487 408 S N 0.365 116.118 115.700 0.088 0.000 2.425 408 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 408 S C 1.948 176.612 174.600 0.107 0.000 1.024 408 S CA 0.304 58.556 58.200 0.088 0.000 0.951 408 S CB 0.164 63.407 63.200 0.073 0.000 0.796 408 S HN 0.296 nan 8.310 nan 0.000 0.498 409 I N 1.476 122.110 120.570 0.106 0.000 2.226 409 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 409 I C 2.785 179.134 176.117 0.386 0.000 1.100 409 I CA 1.204 62.620 61.300 0.193 0.000 1.374 409 I CB -0.278 37.747 38.000 0.042 0.000 1.057 409 I HN 0.197 nan 8.210 nan 0.000 0.413 410 R N 0.842 121.538 120.500 0.327 0.000 2.088 410 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 410 R C 2.395 178.834 176.300 0.232 0.000 1.136 410 R CA 1.752 58.076 56.100 0.373 0.000 0.926 410 R CB -0.130 30.334 30.300 0.273 0.000 0.837 410 R HN 0.298 nan 8.270 nan 0.000 0.429 411 E N 0.658 120.954 120.200 0.160 0.000 2.033 411 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 411 E C 1.873 178.533 176.600 0.102 0.000 1.011 411 E CA 1.608 58.075 56.400 0.110 0.000 0.815 411 E CB -0.376 29.374 29.700 0.084 0.000 0.755 411 E HN 0.342 nan 8.360 nan 0.000 0.451 412 K N 0.444 120.899 120.400 0.092 0.000 2.071 412 K HA -0.227 4.093 4.320 -0.000 0.000 0.217 412 K C 1.203 177.815 176.600 0.020 0.000 1.054 412 K CA 1.690 57.994 56.287 0.027 0.000 0.937 412 K CB -0.415 32.053 32.500 -0.054 0.000 0.719 412 K HN 0.113 nan 8.250 nan 0.000 0.454 413 Y N 0.600 120.916 120.300 0.028 0.000 2.873 413 Y HA 0.128 4.678 4.550 -0.000 0.000 0.375 413 Y C 0.871 176.761 175.900 -0.017 0.000 1.070 413 Y CA 0.096 58.182 58.100 -0.023 0.000 1.644 413 Y CB 0.442 38.797 38.460 -0.175 0.000 1.495 413 Y HN 0.082 nan 8.280 nan 0.000 0.494 414 K N -0.809 119.671 120.400 0.133 0.000 2.502 414 K HA 0.036 4.356 4.320 -0.000 0.000 0.211 414 K C 0.552 177.189 176.600 0.062 0.000 1.259 414 K CA -0.130 56.205 56.287 0.079 0.000 0.983 414 K CB 0.447 32.983 32.500 0.060 0.000 1.054 414 K HN 0.237 nan 8.250 nan 0.000 0.572 415 N N 1.462 120.204 118.700 0.069 0.000 2.307 415 N HA -0.074 4.666 4.740 -0.000 0.000 0.230 415 N C 0.912 176.408 175.510 -0.022 0.000 1.297 415 N CA 0.793 53.849 53.050 0.011 0.000 0.884 415 N CB 1.134 39.609 38.487 -0.021 0.000 1.115 415 N HN 0.029 nan 8.380 nan 0.000 0.436 416 S N 2.348 117.994 115.700 -0.090 0.000 2.356 416 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 416 S C 1.769 176.158 174.600 -0.352 0.000 1.032 416 S CA 1.319 59.414 58.200 -0.174 0.000 1.005 416 S CB -0.369 62.735 63.200 -0.160 0.000 0.867 416 S HN 0.768 nan 8.310 nan 0.000 0.449 417 K N 0.806 121.002 120.400 -0.340 0.000 2.127 417 K HA -0.285 4.035 4.320 -0.000 0.000 0.222 417 K C 1.165 177.441 176.600 -0.539 0.000 1.034 417 K CA 2.460 58.445 56.287 -0.504 0.000 0.955 417 K CB -0.492 31.632 32.500 -0.627 0.000 0.786 417 K HN 0.592 nan 8.250 nan 0.000 0.465 418 Y N -1.371 118.870 120.300 -0.100 0.000 2.485 418 Y HA 0.174 4.724 4.550 -0.000 0.000 0.260 418 Y C -0.267 175.797 175.900 0.275 0.000 1.173 418 Y CA 0.337 58.525 58.100 0.146 0.000 1.252 418 Y CB 0.318 38.836 38.460 0.097 0.000 1.123 418 Y HN 0.280 nan 8.280 nan 0.000 0.524 419 H N -1.683 117.462 119.070 0.126 0.000 2.976 419 H HA -0.091 4.465 4.556 -0.000 0.000 0.273 419 H C 1.617 176.984 175.328 0.065 0.000 1.259 419 H CA 0.284 56.377 56.048 0.075 0.000 1.122 419 H CB -1.492 28.312 29.762 0.070 0.000 1.298 419 H HN 0.448 nan 8.280 nan 0.000 0.379 420 G N -0.286 108.591 108.800 0.129 0.000 2.269 420 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.277 420 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.277 420 G C 1.403 176.323 174.900 0.033 0.000 1.008 420 G CA 1.286 46.432 45.100 0.077 0.000 0.774 420 G HN 1.226 nan 8.290 nan 0.000 0.511 421 V N -1.381 118.553 119.914 0.034 0.000 2.490 421 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 421 V C 2.805 178.718 176.094 -0.302 0.000 1.061 421 V CA 2.593 64.841 62.300 -0.087 0.000 1.064 421 V CB -0.910 30.870 31.823 -0.070 0.000 0.670 421 V HN 1.131 nan 8.190 nan 0.000 0.461 422 S N 1.469 116.866 115.700 -0.504 0.000 2.440 422 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 422 S C 1.820 176.327 174.600 -0.155 0.000 1.010 422 S CA 2.017 59.829 58.200 -0.647 0.000 0.972 422 S CB -0.961 61.969 63.200 -0.449 0.000 0.774 422 S HN 0.667 nan 8.310 nan 0.000 0.501 423 L N 0.414 121.593 121.223 -0.073 0.000 2.240 423 L HA 0.259 4.599 4.340 -0.000 0.000 0.211 423 L C 1.212 178.095 176.870 0.021 0.000 1.106 423 L CA 0.044 54.883 54.840 -0.002 0.000 0.793 423 L CB -0.673 41.391 42.059 0.007 0.000 0.927 423 L HN 0.247 nan 8.230 nan 0.000 0.446 424 L N 1.406 122.646 121.223 0.027 0.000 2.605 424 L HA -0.141 4.199 4.340 -0.000 0.000 0.296 424 L C 0.123 177.040 176.870 0.078 0.000 1.255 424 L CA 0.501 55.379 54.840 0.064 0.000 0.879 424 L CB 0.078 42.198 42.059 0.101 0.000 1.124 424 L HN 0.335 nan 8.230 nan 0.000 0.507 425 N N 4.844 123.567 118.700 0.038 0.000 2.455 425 N HA 0.292 5.032 4.740 -0.000 0.000 0.280 425 N C -2.401 173.075 175.510 -0.057 0.000 1.055 425 N CA -1.282 51.755 53.050 -0.023 0.000 0.961 425 N CB 0.639 39.112 38.487 -0.022 0.000 1.121 425 N HN 0.414 nan 8.380 nan 0.000 0.476 426 P HA 0.076 nan 4.420 nan 0.000 0.269 426 P C -2.432 174.839 177.300 -0.048 0.000 1.209 426 P CA -0.822 62.017 63.100 -0.435 0.000 0.776 426 P CB -0.065 30.992 31.700 -1.072 0.000 0.876 427 P HA -0.018 nan 4.420 nan 0.000 0.270 427 P C 0.830 178.246 177.300 0.193 0.000 1.221 427 P CA 0.222 63.434 63.100 0.188 0.000 0.788 427 P CB 0.782 32.700 31.700 0.364 0.000 0.904 428 E N -0.904 119.393 120.200 0.163 0.000 2.358 428 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 428 E C 0.731 177.455 176.600 0.207 0.000 1.010 428 E CA 0.981 57.459 56.400 0.131 0.000 0.856 428 E CB 0.167 29.916 29.700 0.082 0.000 0.795 428 E HN 0.617 nan 8.360 nan 0.000 0.504 429 T N -1.845 112.872 114.554 0.271 0.000 3.094 429 T HA 0.152 4.502 4.350 -0.000 0.000 0.373 429 T C -0.054 174.690 174.700 0.073 0.000 1.806 429 T CA -0.664 61.570 62.100 0.223 0.000 1.107 429 T CB -0.031 68.919 68.868 0.135 0.000 1.632 429 T HN -0.061 nan 8.240 nan 0.000 0.488 430 L N 2.286 123.459 121.223 -0.083 0.000 2.354 430 L HA 0.346 4.686 4.340 -0.000 0.000 0.212 430 L C 1.000 177.714 176.870 -0.259 0.000 1.091 430 L CA 0.527 55.174 54.840 -0.322 0.000 0.828 430 L CB -0.478 41.374 42.059 -0.345 0.000 0.973 430 L HN 0.949 nan 8.230 nan 0.000 0.461 431 N N 0.523 119.173 118.700 -0.083 0.000 2.708 431 N HA -0.179 4.561 4.740 -0.000 0.000 0.255 431 N C -0.616 174.869 175.510 -0.041 0.000 1.046 431 N CA 0.098 53.135 53.050 -0.022 0.000 0.715 431 N CB -0.978 37.541 38.487 0.054 0.000 0.895 431 N HN 0.169 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.184 121.223 -0.065 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502