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 1ol1_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 0.000 175.964 176.094 -0.217 0.000 1.182 175 V CA 0.000 62.142 62.300 -0.262 0.000 1.235 175 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 176 P HA 0.110 nan 4.420 nan 0.000 0.267 176 P C 0.193 177.229 177.300 -0.440 0.000 1.175 176 P CA 0.462 63.267 63.100 -0.491 0.000 0.763 176 P CB 0.386 31.411 31.700 -1.125 0.000 0.795 177 D N -0.268 119.939 120.400 -0.322 0.000 2.325 177 D HA -0.058 4.582 4.640 -0.000 0.000 0.234 177 D C 0.833 177.127 176.300 -0.011 0.000 1.122 177 D CA 0.200 54.132 54.000 -0.114 0.000 0.850 177 D CB -0.849 39.929 40.800 -0.036 0.000 0.921 177 D HN 0.666 nan 8.370 nan 0.000 0.513 178 Y N -3.162 117.186 120.300 0.079 0.000 2.535 178 Y HA 0.318 4.867 4.550 -0.000 0.000 0.264 178 Y C 1.834 177.765 175.900 0.053 0.000 1.087 178 Y CA -0.565 57.559 58.100 0.040 0.000 1.285 178 Y CB -0.405 38.052 38.460 -0.005 0.000 1.200 178 Y HN -0.077 nan 8.280 nan 0.000 0.514 179 H N 1.598 120.730 119.070 0.103 0.000 2.297 179 H HA -0.195 4.361 4.556 -0.000 0.000 0.289 179 H C 2.046 177.477 175.328 0.171 0.000 1.105 179 H CA 2.664 58.805 56.048 0.155 0.000 1.219 179 H CB 0.010 29.780 29.762 0.014 0.000 1.351 179 H HN 0.416 nan 8.280 nan 0.000 0.481 180 E N 0.044 120.385 120.200 0.234 0.000 2.058 180 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 180 E C 1.840 178.565 176.600 0.208 0.000 0.997 180 E CA 1.414 57.925 56.400 0.186 0.000 0.801 180 E CB -0.078 29.685 29.700 0.106 0.000 0.746 180 E HN 0.561 nan 8.360 nan 0.000 0.450 181 D N 0.714 121.220 120.400 0.177 0.000 2.133 181 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 181 D C 2.026 178.442 176.300 0.194 0.000 0.997 181 D CA 0.756 54.855 54.000 0.165 0.000 0.840 181 D CB -0.311 40.563 40.800 0.124 0.000 0.947 181 D HN 0.211 nan 8.370 nan 0.000 0.452 182 I N 0.884 121.569 120.570 0.190 0.000 2.127 182 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 182 I C 2.450 178.669 176.117 0.171 0.000 1.075 182 I CA 1.310 62.706 61.300 0.159 0.000 1.334 182 I CB -1.084 36.964 38.000 0.079 0.000 1.040 182 I HN 0.229 nan 8.210 nan 0.000 0.405 183 H N 1.186 120.334 119.070 0.130 0.000 2.389 183 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 183 H C 2.026 177.462 175.328 0.180 0.000 1.081 183 H CA 1.988 58.127 56.048 0.151 0.000 1.345 183 H CB -0.026 29.852 29.762 0.194 0.000 1.393 183 H HN 0.196 nan 8.280 nan 0.000 0.520 184 T N 0.536 115.292 114.554 0.338 0.000 2.746 184 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 184 T C 1.644 176.438 174.700 0.158 0.000 1.039 184 T CA 1.525 63.771 62.100 0.243 0.000 1.142 184 T CB -0.612 68.399 68.868 0.238 0.000 0.866 184 T HN 0.435 nan 8.240 nan 0.000 0.444 185 Y N 1.076 121.403 120.300 0.045 0.000 2.439 185 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 185 Y C 1.760 177.661 175.900 0.002 0.000 1.130 185 Y CA 0.416 58.530 58.100 0.023 0.000 1.254 185 Y CB -0.371 38.096 38.460 0.012 0.000 1.000 185 Y HN 0.166 nan 8.280 nan 0.000 0.554 186 L N -0.652 120.492 121.223 -0.133 0.000 2.270 186 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 186 L C 2.152 179.029 176.870 0.012 0.000 1.104 186 L CA 0.443 55.155 54.840 -0.213 0.000 0.804 186 L CB -0.251 41.583 42.059 -0.376 0.000 0.937 186 L HN -0.024 nan 8.230 nan 0.000 0.450 187 R N 0.057 120.574 120.500 0.028 0.000 2.276 187 R HA -0.049 4.291 4.340 -0.000 0.000 0.203 187 R C 1.629 177.953 176.300 0.040 0.000 1.017 187 R CA 0.580 56.726 56.100 0.076 0.000 1.010 187 R CB 0.006 30.315 30.300 0.016 0.000 0.900 187 R HN 0.480 nan 8.270 nan 0.000 0.469 188 E N -0.495 119.696 120.200 -0.014 0.000 2.102 188 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 188 E C 1.381 177.938 176.600 -0.071 0.000 0.971 188 E CA 0.356 56.744 56.400 -0.020 0.000 0.821 188 E CB 0.196 29.899 29.700 0.004 0.000 0.777 188 E HN -0.026 nan 8.360 nan 0.000 0.460 189 M N 0.892 120.379 119.600 -0.189 0.000 2.557 189 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 189 M C 1.732 177.988 176.300 -0.074 0.000 1.086 189 M CA 1.121 56.300 55.300 -0.201 0.000 1.096 189 M CB -0.294 32.080 32.600 -0.377 0.000 1.424 189 M HN 0.150 nan 8.290 nan 0.000 0.488 190 E N -1.099 119.093 120.200 -0.013 0.000 2.415 190 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 190 E C 1.184 177.807 176.600 0.038 0.000 1.007 190 E CA 0.430 56.858 56.400 0.046 0.000 0.890 190 E CB 0.038 29.819 29.700 0.136 0.000 0.891 190 E HN 0.237 nan 8.360 nan 0.000 0.496 191 V N 1.222 121.152 119.914 0.026 0.000 3.380 191 V HA -0.021 4.099 4.120 -0.000 0.000 0.268 191 V C 1.726 177.829 176.094 0.015 0.000 1.168 191 V CA 1.295 63.611 62.300 0.026 0.000 1.156 191 V CB -0.310 31.531 31.823 0.030 0.000 0.785 191 V HN 0.203 nan 8.190 nan 0.000 0.487 192 K N -0.936 119.467 120.400 0.005 0.000 2.350 192 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 192 K C 1.166 177.766 176.600 -0.000 0.000 1.084 192 K CA 0.546 56.833 56.287 -0.000 0.000 0.967 192 K CB 0.367 32.862 32.500 -0.009 0.000 0.950 192 K HN 0.387 nan 8.250 nan 0.000 0.512 193 C N 2.539 121.840 119.300 0.002 0.000 2.404 193 C HA 0.238 4.698 4.460 -0.000 0.000 0.325 193 C C 0.341 175.345 174.990 0.023 0.000 1.363 193 C CA -0.861 58.163 59.018 0.010 0.000 1.775 193 C CB -1.414 26.333 27.740 0.011 0.000 2.254 193 C HN 0.181 nan 8.230 nan 0.000 0.568 194 K N 2.562 122.975 120.400 0.023 0.000 2.248 194 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 194 K C -2.331 174.286 176.600 0.029 0.000 1.054 194 K CA -1.010 55.297 56.287 0.032 0.000 0.903 194 K CB 0.720 33.239 32.500 0.031 0.000 1.077 194 K HN 0.085 nan 8.250 nan 0.000 0.474 195 P HA -0.071 nan 4.420 nan 0.000 0.269 195 P C -0.917 176.426 177.300 0.072 0.000 1.205 195 P CA -0.097 63.036 63.100 0.055 0.000 0.780 195 P CB 0.406 32.179 31.700 0.122 0.000 0.858 196 K N 0.740 121.190 120.400 0.084 0.000 2.295 196 K HA 0.092 4.412 4.320 -0.000 0.000 0.270 196 K C 1.064 177.739 176.600 0.126 0.000 1.011 196 K CA -0.131 56.207 56.287 0.085 0.000 0.953 196 K CB 0.335 32.874 32.500 0.066 0.000 0.956 196 K HN 0.230 nan 8.250 nan 0.000 0.477 197 V N 0.823 120.767 119.914 0.050 0.000 2.548 197 V HA 0.073 4.193 4.120 -0.000 0.000 0.249 197 V C 1.273 177.353 176.094 -0.023 0.000 1.055 197 V CA 1.587 63.889 62.300 0.003 0.000 1.065 197 V CB -0.675 31.124 31.823 -0.039 0.000 0.681 197 V HN 0.755 nan 8.190 nan 0.000 0.462 198 G N -0.736 108.069 108.800 0.009 0.000 3.702 198 G HA2 0.169 4.129 3.960 -0.000 0.000 0.288 198 G HA3 0.169 4.129 3.960 -0.000 0.000 0.288 198 G C 0.800 175.709 174.900 0.016 0.000 1.193 198 G CA 0.389 45.476 45.100 -0.020 0.000 0.952 198 G HN 0.715 nan 8.290 nan 0.000 0.544 199 Y N -1.163 119.126 120.300 -0.018 0.000 2.397 199 Y HA 0.288 4.838 4.550 -0.000 0.000 0.292 199 Y C 2.096 177.992 175.900 -0.007 0.000 1.115 199 Y CA 0.435 58.527 58.100 -0.014 0.000 1.208 199 Y CB -0.127 38.328 38.460 -0.010 0.000 1.046 199 Y HN 0.155 nan 8.280 nan 0.000 0.552 200 M N 1.987 121.332 119.600 -0.425 0.000 2.236 200 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 200 M C 1.386 177.632 176.300 -0.090 0.000 1.070 200 M CA 1.309 56.452 55.300 -0.261 0.000 1.137 200 M CB -0.438 31.903 32.600 -0.432 0.000 1.378 200 M HN 0.322 nan 8.290 nan 0.000 0.426 201 K N -0.041 120.299 120.400 -0.099 0.000 3.233 201 K HA 0.030 4.350 4.320 -0.000 0.000 0.283 201 K C 0.417 177.005 176.600 -0.020 0.000 1.209 201 K CA 0.424 56.678 56.287 -0.056 0.000 1.197 201 K CB -0.130 32.331 32.500 -0.065 0.000 1.431 201 K HN 0.366 nan 8.250 nan 0.000 0.326 202 K N -0.447 119.954 120.400 0.002 0.000 1.122 202 K HA -0.037 4.283 4.320 -0.000 0.000 0.071 202 K C -0.698 175.926 176.600 0.039 0.000 2.379 202 K CA -0.151 56.148 56.287 0.019 0.000 0.982 202 K CB -0.099 32.417 32.500 0.028 0.000 2.642 202 K HN 0.239 nan 8.250 nan 0.000 0.324 203 Q N 2.704 122.545 119.800 0.068 0.000 2.269 203 Q HA 0.010 4.350 4.340 -0.000 0.000 0.300 203 Q C -1.836 174.187 176.000 0.038 0.000 1.070 203 Q CA -0.278 55.568 55.803 0.071 0.000 0.957 203 Q CB 1.025 29.835 28.738 0.120 0.000 1.131 203 Q HN 0.286 nan 8.270 nan 0.000 0.377 204 P HA -0.108 nan 4.420 nan 0.000 0.217 204 P C 0.357 177.670 177.300 0.020 0.000 1.154 204 P CA 1.148 64.259 63.100 0.020 0.000 0.841 204 P CB 0.502 32.212 31.700 0.016 0.000 0.788 205 D N -0.717 119.700 120.400 0.029 0.000 2.479 205 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 205 D C 0.714 177.032 176.300 0.031 0.000 1.177 205 D CA -0.333 53.682 54.000 0.026 0.000 0.830 205 D CB 0.111 40.927 40.800 0.026 0.000 1.014 205 D HN 0.216 nan 8.370 nan 0.000 0.503 206 I N -4.821 115.773 120.570 0.039 0.000 3.467 206 I HA 0.709 4.878 4.170 -0.000 0.000 0.314 206 I C -0.887 175.248 176.117 0.030 0.000 1.177 206 I CA -0.721 60.605 61.300 0.043 0.000 0.943 206 I CB 2.439 40.482 38.000 0.072 0.000 1.338 206 I HN -0.327 nan 8.210 nan 0.000 0.482 207 T N 0.140 114.709 114.554 0.025 0.000 2.886 207 T HA 0.262 4.612 4.350 -0.000 0.000 0.330 207 T C 0.065 174.761 174.700 -0.007 0.000 1.488 207 T CA -0.500 61.599 62.100 -0.003 0.000 1.054 207 T CB 1.774 70.641 68.868 -0.001 0.000 1.348 207 T HN 0.816 nan 8.240 nan 0.000 0.489 208 N N 0.538 119.216 118.700 -0.037 0.000 2.149 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 208 N C 2.068 177.586 175.510 0.013 0.000 1.019 208 N CA 1.325 54.357 53.050 -0.030 0.000 0.857 208 N CB 0.066 38.523 38.487 -0.050 0.000 0.997 208 N HN 0.389 nan 8.380 nan 0.000 0.426 209 S N 1.273 116.979 115.700 0.010 0.000 2.354 209 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 209 S C 1.902 176.527 174.600 0.042 0.000 1.035 209 S CA 1.440 59.655 58.200 0.025 0.000 1.037 209 S CB -0.183 63.021 63.200 0.008 0.000 0.956 209 S HN 0.250 nan 8.310 nan 0.000 0.428 210 M N 0.650 120.271 119.600 0.035 0.000 2.267 210 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 210 M C 2.337 178.676 176.300 0.064 0.000 1.063 210 M CA 1.438 56.765 55.300 0.044 0.000 1.090 210 M CB -0.598 32.024 32.600 0.036 0.000 1.392 210 M HN 0.249 nan 8.290 nan 0.000 0.422 211 R N 1.213 121.753 120.500 0.067 0.000 2.097 211 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 211 R C 2.442 178.795 176.300 0.087 0.000 1.135 211 R CA 2.072 58.222 56.100 0.085 0.000 0.934 211 R CB -0.484 29.861 30.300 0.075 0.000 0.846 211 R HN 0.433 nan 8.270 nan 0.000 0.431 212 A N 1.022 123.893 122.820 0.085 0.000 1.869 212 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 212 A C 2.154 179.806 177.584 0.113 0.000 1.203 212 A CA 2.082 54.180 52.037 0.102 0.000 0.638 212 A CB -0.820 18.272 19.000 0.153 0.000 0.831 212 A HN 0.386 nan 8.150 nan 0.000 0.450 213 I N -0.889 119.747 120.570 0.110 0.000 2.143 213 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 213 I C 2.425 178.636 176.117 0.158 0.000 1.068 213 I CA 1.913 63.282 61.300 0.116 0.000 1.326 213 I CB -0.396 37.650 38.000 0.075 0.000 1.028 213 I HN 0.511 nan 8.210 nan 0.000 0.412 214 L N -0.274 121.037 121.223 0.147 0.000 2.023 214 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 214 L C 2.387 179.406 176.870 0.249 0.000 1.073 214 L CA 1.685 56.648 54.840 0.206 0.000 0.745 214 L CB -0.615 41.536 42.059 0.153 0.000 0.900 214 L HN 0.016 nan 8.230 nan 0.000 0.435 215 V N 0.193 120.197 119.914 0.149 0.000 2.392 215 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 215 V C 2.295 178.439 176.094 0.083 0.000 1.059 215 V CA 2.089 64.443 62.300 0.090 0.000 1.051 215 V CB -0.757 31.085 31.823 0.032 0.000 0.658 215 V HN 0.633 nan 8.190 nan 0.000 0.455 216 D N -1.514 118.953 120.400 0.112 0.000 2.144 216 D HA -0.253 4.387 4.640 -0.000 0.000 0.200 216 D C 1.881 178.277 176.300 0.162 0.000 0.978 216 D CA 1.169 55.231 54.000 0.104 0.000 0.833 216 D CB -0.203 40.664 40.800 0.112 0.000 0.961 216 D HN 0.543 nan 8.370 nan 0.000 0.470 217 W N 0.717 122.047 121.300 0.050 0.000 2.364 217 W HA -0.076 4.584 4.660 -0.000 0.000 0.281 217 W C 1.398 177.965 176.519 0.079 0.000 1.219 217 W CA 1.070 58.454 57.345 0.066 0.000 1.220 217 W CB -0.227 29.274 29.460 0.069 0.000 1.127 217 W HN 0.072 nan 8.180 nan 0.000 0.556 218 L N -0.857 120.343 121.223 -0.040 0.000 2.179 218 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 218 L C 2.310 179.091 176.870 -0.150 0.000 1.096 218 L CA 0.586 55.313 54.840 -0.189 0.000 0.779 218 L CB -0.945 41.099 42.059 -0.025 0.000 0.922 218 L HN -0.229 nan 8.230 nan 0.000 0.443 219 V N -0.094 119.782 119.914 -0.063 0.000 2.287 219 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 219 V C 2.358 178.426 176.094 -0.043 0.000 1.053 219 V CA 1.913 64.197 62.300 -0.026 0.000 1.027 219 V CB -0.420 31.407 31.823 0.008 0.000 0.646 219 V HN 0.461 nan 8.190 nan 0.000 0.447 220 E N -0.529 119.621 120.200 -0.082 0.000 2.150 220 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 220 E C 2.196 178.716 176.600 -0.133 0.000 0.985 220 E CA 1.094 57.447 56.400 -0.077 0.000 0.814 220 E CB -0.026 29.654 29.700 -0.035 0.000 0.752 220 E HN 0.428 nan 8.360 nan 0.000 0.466 221 V N 0.406 120.140 119.914 -0.301 0.000 2.871 221 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 221 V C 2.134 178.204 176.094 -0.041 0.000 1.082 221 V CA 1.556 63.718 62.300 -0.231 0.000 1.105 221 V CB -0.282 31.246 31.823 -0.492 0.000 0.713 221 V HN 0.365 nan 8.190 nan 0.000 0.473 222 G N -0.313 108.457 108.800 -0.050 0.000 2.446 222 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 222 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 222 G C 1.476 176.407 174.900 0.052 0.000 1.168 222 G CA 0.647 45.762 45.100 0.025 0.000 0.771 222 G HN 0.455 nan 8.290 nan 0.000 0.551 223 E N 0.240 120.460 120.200 0.033 0.000 2.152 223 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 223 E C 2.356 178.957 176.600 0.003 0.000 0.983 223 E CA 1.041 57.462 56.400 0.036 0.000 0.818 223 E CB -0.104 29.618 29.700 0.038 0.000 0.758 223 E HN 0.536 nan 8.360 nan 0.000 0.467 224 E N -0.562 119.629 120.200 -0.016 0.000 2.216 224 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 224 E C 0.790 177.218 176.600 -0.287 0.000 0.988 224 E CA 0.826 57.151 56.400 -0.125 0.000 0.834 224 E CB -0.071 29.561 29.700 -0.112 0.000 0.772 224 E HN 0.273 nan 8.360 nan 0.000 0.479 225 Y N 0.412 120.669 120.300 -0.072 0.000 2.481 225 Y HA 0.346 4.896 4.550 -0.000 0.000 0.247 225 Y C -0.359 175.518 175.900 -0.039 0.000 1.151 225 Y CA -0.239 57.812 58.100 -0.082 0.000 1.238 225 Y CB 0.523 38.894 38.460 -0.148 0.000 1.179 225 Y HN -0.188 nan 8.280 nan 0.000 0.524 226 K N 1.191 121.642 120.400 0.084 0.000 3.939 226 K HA -0.184 4.136 4.320 -0.000 0.000 0.281 226 K C -1.215 175.437 176.600 0.087 0.000 0.981 226 K CA 0.318 56.643 56.287 0.064 0.000 0.833 226 K CB -2.009 30.509 32.500 0.031 0.000 1.501 226 K HN 0.296 nan 8.250 nan 0.000 0.445 227 L N 2.013 123.294 121.223 0.095 0.000 2.309 227 L HA 0.244 4.584 4.340 -0.000 0.000 0.282 227 L C 0.875 177.799 176.870 0.090 0.000 1.036 227 L CA -1.241 53.654 54.840 0.093 0.000 0.806 227 L CB 1.280 43.398 42.059 0.099 0.000 1.220 227 L HN 0.180 nan 8.230 nan 0.000 0.429 228 Q N 2.302 122.151 119.800 0.080 0.000 3.049 228 Q HA -0.196 4.144 4.340 -0.000 0.000 0.398 228 Q C 0.533 176.586 176.000 0.089 0.000 1.264 228 Q CA 0.554 56.405 55.803 0.079 0.000 1.025 228 Q CB 0.018 28.791 28.738 0.059 0.000 1.263 228 Q HN 0.585 nan 8.270 nan 0.000 0.552 229 N N 2.103 120.863 118.700 0.100 0.000 2.171 229 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 229 N C 1.453 177.007 175.510 0.074 0.000 1.021 229 N CA 0.995 54.112 53.050 0.112 0.000 0.854 229 N CB -0.056 38.511 38.487 0.133 0.000 0.994 229 N HN 0.549 nan 8.380 nan 0.000 0.426 230 E N 0.993 121.196 120.200 0.006 0.000 2.086 230 E HA -0.189 4.161 4.350 -0.000 0.000 0.205 230 E C 1.577 178.193 176.600 0.028 0.000 1.027 230 E CA 1.943 58.334 56.400 -0.015 0.000 0.830 230 E CB -0.584 29.111 29.700 -0.008 0.000 0.751 230 E HN 0.253 nan 8.360 nan 0.000 0.456 231 T N 1.540 116.120 114.554 0.044 0.000 2.624 231 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 231 T C 1.717 176.414 174.700 -0.004 0.000 1.041 231 T CA 1.489 63.607 62.100 0.031 0.000 1.159 231 T CB -0.463 68.444 68.868 0.063 0.000 0.863 231 T HN 0.230 nan 8.240 nan 0.000 0.434 232 L N 0.168 121.416 121.223 0.041 0.000 1.994 232 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 232 L C 2.382 179.256 176.870 0.006 0.000 1.071 232 L CA 2.185 57.040 54.840 0.025 0.000 0.745 232 L CB -0.822 41.275 42.059 0.062 0.000 0.892 232 L HN 0.322 nan 8.230 nan 0.000 0.431 233 H N -0.016 119.006 119.070 -0.080 0.000 2.353 233 H HA -0.199 4.356 4.556 -0.000 0.000 0.298 233 H C 2.285 177.510 175.328 -0.172 0.000 1.103 233 H CA 2.348 58.337 56.048 -0.099 0.000 1.293 233 H CB -0.166 29.553 29.762 -0.073 0.000 1.372 233 H HN 0.295 nan 8.280 nan 0.000 0.501 234 L N -0.849 120.308 121.223 -0.111 0.000 2.044 234 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 234 L C 2.734 179.136 176.870 -0.780 0.000 1.075 234 L CA 0.877 55.465 54.840 -0.421 0.000 0.747 234 L CB -0.550 41.248 42.059 -0.436 0.000 0.903 234 L HN 0.328 nan 8.230 nan 0.000 0.435 235 A N -0.323 122.168 122.820 -0.550 0.000 1.940 235 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 235 A C 2.287 179.716 177.584 -0.258 0.000 1.190 235 A CA 2.384 54.177 52.037 -0.407 0.000 0.647 235 A CB -1.058 17.844 19.000 -0.163 0.000 0.821 235 A HN 0.254 nan 8.150 nan 0.000 0.457 236 V N 1.017 120.815 119.914 -0.194 0.000 2.515 236 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 236 V C 2.476 178.529 176.094 -0.068 0.000 1.058 236 V CA 1.953 64.194 62.300 -0.099 0.000 1.064 236 V CB -0.958 30.798 31.823 -0.112 0.000 0.675 236 V HN 0.808 nan 8.190 nan 0.000 0.461 237 N N -0.120 118.504 118.700 -0.126 0.000 2.120 237 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 237 N C 1.991 177.564 175.510 0.105 0.000 1.024 237 N CA 1.751 54.785 53.050 -0.026 0.000 0.852 237 N CB -0.152 38.310 38.487 -0.041 0.000 1.003 237 N HN 0.456 nan 8.380 nan 0.000 0.424 238 Y N 1.691 121.957 120.300 -0.057 0.000 2.114 238 Y HA -0.054 4.496 4.550 -0.000 0.000 0.284 238 Y C 2.600 178.479 175.900 -0.035 0.000 1.143 238 Y CA 0.373 58.433 58.100 -0.066 0.000 1.135 238 Y CB -1.023 37.373 38.460 -0.107 0.000 0.980 238 Y HN 0.032 nan 8.280 nan 0.000 0.499 239 I N -0.017 120.622 120.570 0.115 0.000 2.151 239 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 239 I C 2.076 178.218 176.117 0.043 0.000 1.080 239 I CA 1.801 63.139 61.300 0.063 0.000 1.339 239 I CB -0.415 37.611 38.000 0.043 0.000 1.039 239 I HN 0.166 nan 8.210 nan 0.000 0.409 240 D N 0.505 120.919 120.400 0.024 0.000 2.144 240 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 240 D C 2.386 178.548 176.300 -0.231 0.000 0.978 240 D CA 1.128 55.087 54.000 -0.067 0.000 0.833 240 D CB -0.065 40.791 40.800 0.093 0.000 0.961 240 D HN 0.284 nan 8.370 nan 0.000 0.470 241 R N -0.424 120.037 120.500 -0.064 0.000 2.073 241 R HA -0.061 4.278 4.340 -0.000 0.000 0.229 241 R C 2.238 178.482 176.300 -0.092 0.000 1.120 241 R CA 0.542 56.597 56.100 -0.074 0.000 0.967 241 R CB -0.407 29.893 30.300 0.001 0.000 0.862 241 R HN 0.117 nan 8.270 nan 0.000 0.436 242 F N 1.024 120.879 119.950 -0.159 0.000 2.120 242 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 242 F C 1.675 177.351 175.800 -0.207 0.000 1.095 242 F CA 1.503 59.409 58.000 -0.156 0.000 1.249 242 F CB 0.028 38.958 39.000 -0.116 0.000 0.995 242 F HN -0.037 nan 8.300 nan 0.000 0.480 243 L N -0.734 120.392 121.223 -0.162 0.000 2.492 243 L HA -0.077 4.263 4.340 -0.000 0.000 0.223 243 L C 2.016 178.583 176.870 -0.504 0.000 1.132 243 L CA 0.736 55.399 54.840 -0.296 0.000 0.850 243 L CB -0.359 41.496 42.059 -0.341 0.000 0.966 243 L HN 0.067 nan 8.230 nan 0.000 0.454 244 S N -1.416 113.947 115.700 -0.561 0.000 2.527 244 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 244 S C 1.724 176.213 174.600 -0.186 0.000 0.985 244 S CA 0.810 58.814 58.200 -0.326 0.000 0.921 244 S CB 0.105 63.171 63.200 -0.224 0.000 0.772 244 S HN 0.556 nan 8.310 nan 0.000 0.529 245 S N -0.404 115.145 115.700 -0.251 0.000 2.628 245 S HA 0.411 4.881 4.470 -0.000 0.000 0.246 245 S C 0.213 174.645 174.600 -0.280 0.000 1.062 245 S CA -0.484 57.579 58.200 -0.229 0.000 1.028 245 S CB 0.152 63.210 63.200 -0.237 0.000 0.985 245 S HN 0.152 nan 8.310 nan 0.000 0.551 246 M N 2.210 121.585 119.600 -0.376 0.000 2.197 246 M HA 0.486 4.966 4.480 -0.000 0.000 0.301 246 M C -0.877 175.326 176.300 -0.162 0.000 0.987 246 M CA -0.237 54.847 55.300 -0.360 0.000 0.921 246 M CB 1.455 33.595 32.600 -0.767 0.000 1.569 246 M HN -0.006 nan 8.290 nan 0.000 0.431 247 S N 2.439 118.092 115.700 -0.078 0.000 2.455 247 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 247 S C -0.049 174.569 174.600 0.030 0.000 1.216 247 S CA -0.370 57.826 58.200 -0.008 0.000 1.055 247 S CB 0.155 63.352 63.200 -0.004 0.000 0.939 247 S HN 0.447 nan 8.310 nan 0.000 0.494 248 V N 5.429 125.384 119.914 0.069 0.000 2.667 248 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 248 V C -0.131 176.004 176.094 0.069 0.000 1.048 248 V CA -0.887 61.469 62.300 0.093 0.000 0.928 248 V CB 1.778 33.686 31.823 0.142 0.000 1.004 248 V HN 0.578 nan 8.190 nan 0.000 0.444 249 L N 3.894 125.152 121.223 0.058 0.000 2.399 249 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 249 L C 1.685 178.584 176.870 0.048 0.000 1.089 249 L CA 0.067 54.935 54.840 0.046 0.000 0.802 249 L CB 1.174 43.257 42.059 0.039 0.000 1.180 249 L HN 0.764 nan 8.230 nan 0.000 0.454 250 R N 0.579 121.104 120.500 0.040 0.000 2.115 250 R HA -0.013 4.326 4.340 -0.000 0.000 0.230 250 R C 1.275 177.599 176.300 0.040 0.000 1.111 250 R CA 1.253 57.376 56.100 0.037 0.000 0.976 250 R CB -0.718 29.598 30.300 0.026 0.000 0.870 250 R HN 0.737 nan 8.270 nan 0.000 0.445 251 G N 0.909 109.736 108.800 0.045 0.000 2.679 251 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 251 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 251 G C 1.055 176.031 174.900 0.127 0.000 1.137 251 G CA 0.028 45.169 45.100 0.069 0.000 0.787 251 G HN 0.119 nan 8.290 nan 0.000 0.534 252 K N -0.154 120.292 120.400 0.078 0.000 2.358 252 K HA 0.267 4.586 4.320 -0.000 0.000 0.200 252 K C 1.789 178.378 176.600 -0.018 0.000 1.030 252 K CA -0.484 55.817 56.287 0.023 0.000 1.097 252 K CB 0.240 32.737 32.500 -0.004 0.000 0.862 252 K HN 0.244 nan 8.250 nan 0.000 0.534 253 L N 2.081 123.322 121.223 0.030 0.000 2.046 253 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 253 L C 2.262 179.138 176.870 0.011 0.000 1.077 253 L CA 2.048 56.904 54.840 0.027 0.000 0.747 253 L CB -0.666 41.422 42.059 0.048 0.000 0.896 253 L HN 0.295 nan 8.230 nan 0.000 0.432 254 Q N -1.420 118.402 119.800 0.036 0.000 2.230 254 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 254 Q C 2.077 178.097 176.000 0.033 0.000 0.963 254 Q CA 1.422 57.252 55.803 0.046 0.000 0.866 254 Q CB -0.199 28.540 28.738 0.001 0.000 0.931 254 Q HN 0.472 nan 8.270 nan 0.000 0.452 255 L N -0.209 120.899 121.223 -0.192 0.000 2.109 255 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 255 L C 2.002 178.689 176.870 -0.304 0.000 1.086 255 L CA 1.278 55.816 54.840 -0.504 0.000 0.760 255 L CB -0.567 40.865 42.059 -1.044 0.000 0.910 255 L HN 0.122 nan 8.230 nan 0.000 0.437 256 V N 0.387 120.144 119.914 -0.262 0.000 2.469 256 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 256 V C 2.488 178.457 176.094 -0.208 0.000 1.064 256 V CA 1.686 63.792 62.300 -0.323 0.000 1.066 256 V CB -1.501 30.137 31.823 -0.308 0.000 0.667 256 V HN 0.642 nan 8.190 nan 0.000 0.461 257 G N -0.392 108.371 108.800 -0.061 0.000 2.456 257 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.213 257 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.213 257 G C 1.627 176.568 174.900 0.067 0.000 1.215 257 G CA 1.173 46.303 45.100 0.049 0.000 0.805 257 G HN 0.422 nan 8.290 nan 0.000 0.537 258 T N 2.030 116.685 114.554 0.169 0.000 2.668 258 T HA -0.303 4.047 4.350 -0.000 0.000 0.265 258 T C 2.635 177.227 174.700 -0.181 0.000 1.041 258 T CA 2.323 64.492 62.100 0.115 0.000 1.160 258 T CB -0.574 68.409 68.868 0.193 0.000 0.857 258 T HN 0.429 nan 8.240 nan 0.000 0.455 259 A N 1.373 124.076 122.820 -0.195 0.000 1.872 259 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 259 A C 2.752 180.198 177.584 -0.230 0.000 1.187 259 A CA 1.829 53.709 52.037 -0.261 0.000 0.614 259 A CB -1.293 17.549 19.000 -0.264 0.000 0.826 259 A HN 0.560 nan 8.150 nan 0.000 0.442 260 A N -0.865 121.862 122.820 -0.156 0.000 1.884 260 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 260 A C 2.159 179.716 177.584 -0.045 0.000 1.197 260 A CA 2.624 54.647 52.037 -0.024 0.000 0.637 260 A CB -0.612 18.385 19.000 -0.005 0.000 0.827 260 A HN 0.465 nan 8.150 nan 0.000 0.450 261 M N -0.970 118.568 119.600 -0.103 0.000 2.106 261 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 261 M C 1.951 178.092 176.300 -0.264 0.000 1.068 261 M CA 1.688 56.931 55.300 -0.096 0.000 1.100 261 M CB -0.906 31.719 32.600 0.042 0.000 1.351 261 M HN 0.461 nan 8.290 nan 0.000 0.404 262 L N -0.712 120.118 121.223 -0.654 0.000 2.017 262 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 262 L C 2.079 178.809 176.870 -0.233 0.000 1.073 262 L CA 1.822 56.195 54.840 -0.780 0.000 0.745 262 L CB -0.710 40.832 42.059 -0.863 0.000 0.894 262 L HN 0.353 nan 8.230 nan 0.000 0.432 263 L N -0.737 120.409 121.223 -0.128 0.000 2.072 263 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 263 L C 2.649 179.607 176.870 0.147 0.000 1.079 263 L CA 1.079 55.915 54.840 -0.007 0.000 0.752 263 L CB -0.691 41.338 42.059 -0.050 0.000 0.906 263 L HN 0.382 nan 8.230 nan 0.000 0.436 264 A N -0.742 122.184 122.820 0.177 0.000 1.902 264 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 264 A C 2.465 180.138 177.584 0.149 0.000 1.181 264 A CA 2.054 54.181 52.037 0.150 0.000 0.623 264 A CB -0.598 18.347 19.000 -0.092 0.000 0.818 264 A HN 0.400 nan 8.150 nan 0.000 0.443 265 S N -0.102 115.666 115.700 0.112 0.000 2.359 265 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 265 S C 1.922 176.607 174.600 0.142 0.000 1.035 265 S CA 1.768 60.052 58.200 0.140 0.000 1.018 265 S CB -0.293 63.025 63.200 0.196 0.000 0.876 265 S HN 0.629 nan 8.310 nan 0.000 0.448 266 K N -0.036 120.443 120.400 0.133 0.000 2.152 266 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 266 K C 1.738 178.434 176.600 0.160 0.000 1.048 266 K CA 1.249 57.609 56.287 0.123 0.000 0.933 266 K CB -0.207 32.351 32.500 0.097 0.000 0.721 266 K HN 0.334 nan 8.250 nan 0.000 0.447 267 F N 0.687 120.662 119.950 0.042 0.000 2.270 267 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 267 F C 2.095 177.906 175.800 0.018 0.000 1.087 267 F CA 1.154 59.178 58.000 0.041 0.000 1.365 267 F CB 0.363 39.415 39.000 0.087 0.000 1.056 267 F HN -0.094 nan 8.300 nan 0.000 0.506 268 E N -0.323 119.993 120.200 0.192 0.000 2.434 268 E HA 0.076 4.426 4.350 -0.000 0.000 0.207 268 E C 0.200 176.807 176.600 0.011 0.000 0.929 268 E CA 0.097 56.548 56.400 0.086 0.000 1.001 268 E CB 0.087 29.893 29.700 0.177 0.000 1.016 268 E HN 0.151 nan 8.360 nan 0.000 0.502 269 E N 0.745 120.962 120.200 0.027 0.000 2.319 269 E HA 0.081 4.431 4.350 -0.000 0.000 0.268 269 E C 1.339 177.890 176.600 -0.082 0.000 1.050 269 E CA -0.353 56.049 56.400 0.004 0.000 0.878 269 E CB 0.984 30.719 29.700 0.059 0.000 1.066 269 E HN 0.083 nan 8.360 nan 0.000 0.406 270 I N 0.169 120.663 120.570 -0.127 0.000 2.202 270 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 270 I C 0.543 176.288 176.117 -0.619 0.000 1.091 270 I CA 1.509 62.599 61.300 -0.349 0.000 1.368 270 I CB -0.670 37.165 38.000 -0.276 0.000 1.058 270 I HN 0.359 nan 8.210 nan 0.000 0.410 271 Y N 2.414 122.732 120.300 0.030 0.000 2.333 271 Y HA 0.437 4.987 4.550 -0.000 0.000 0.324 271 Y C -2.203 173.731 175.900 0.057 0.000 1.033 271 Y CA -3.170 54.953 58.100 0.038 0.000 1.224 271 Y CB 0.827 39.306 38.460 0.031 0.000 1.120 271 Y HN -0.006 nan 8.280 nan 0.000 0.457 272 P HA 0.182 nan 4.420 nan 0.000 0.271 272 P C -2.606 174.805 177.300 0.185 0.000 1.216 272 P CA -1.319 61.895 63.100 0.190 0.000 0.771 272 P CB 0.504 32.309 31.700 0.175 0.000 0.864 273 P HA -0.013 nan 4.420 nan 0.000 0.260 273 P C 0.261 177.618 177.300 0.095 0.000 1.172 273 P CA 0.583 63.681 63.100 -0.002 0.000 0.760 273 P CB 0.230 31.679 31.700 -0.418 0.000 0.773 274 E N 1.380 121.614 120.200 0.057 0.000 2.467 274 E HA -0.064 4.286 4.350 -0.000 0.000 0.264 274 E C 1.226 177.941 176.600 0.191 0.000 1.020 274 E CA -0.068 56.396 56.400 0.105 0.000 0.945 274 E CB 0.587 30.324 29.700 0.061 0.000 0.942 274 E HN 0.176 nan 8.360 nan 0.000 0.449 275 V N 3.021 123.063 119.914 0.213 0.000 2.392 275 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 275 V C 2.108 178.347 176.094 0.241 0.000 1.059 275 V CA 2.375 64.832 62.300 0.261 0.000 1.051 275 V CB -0.713 31.194 31.823 0.140 0.000 0.658 275 V HN 0.827 nan 8.190 nan 0.000 0.455 276 A N -0.480 122.431 122.820 0.152 0.000 1.883 276 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 276 A C 2.177 179.845 177.584 0.140 0.000 1.186 276 A CA 1.733 53.852 52.037 0.135 0.000 0.624 276 A CB -0.486 18.570 19.000 0.094 0.000 0.822 276 A HN 0.501 nan 8.150 nan 0.000 0.444 277 E N -0.882 119.345 120.200 0.045 0.000 2.209 277 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 277 E C 1.485 178.041 176.600 -0.072 0.000 0.993 277 E CA 0.927 57.295 56.400 -0.054 0.000 0.819 277 E CB -0.366 29.156 29.700 -0.297 0.000 0.745 277 E HN 0.712 nan 8.360 nan 0.000 0.477 278 F N -0.433 119.524 119.950 0.011 0.000 2.512 278 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 278 F C 2.242 178.140 175.800 0.163 0.000 1.110 278 F CA 0.222 58.245 58.000 0.038 0.000 1.446 278 F CB -0.027 38.972 39.000 -0.002 0.000 1.092 278 F HN -0.153 nan 8.300 nan 0.000 0.554 279 V N -0.987 119.124 119.914 0.328 0.000 2.407 279 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 279 V C 2.045 178.301 176.094 0.270 0.000 1.041 279 V CA 1.770 64.236 62.300 0.278 0.000 1.040 279 V CB -0.676 31.276 31.823 0.214 0.000 0.671 279 V HN 0.468 nan 8.190 nan 0.000 0.455 280 Y N 1.550 121.939 120.300 0.149 0.000 2.337 280 Y HA -0.152 4.397 4.550 -0.000 0.000 0.293 280 Y C 2.227 178.235 175.900 0.179 0.000 1.123 280 Y CA 1.757 59.937 58.100 0.134 0.000 1.201 280 Y CB -0.204 38.327 38.460 0.118 0.000 1.011 280 Y HN 0.372 nan 8.280 nan 0.000 0.545 281 I N -0.525 120.338 120.570 0.488 0.000 2.423 281 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 281 I C 2.319 178.665 176.117 0.382 0.000 1.151 281 I CA 2.014 63.594 61.300 0.466 0.000 1.421 281 I CB -1.248 37.035 38.000 0.471 0.000 1.079 281 I HN 0.330 nan 8.210 nan 0.000 0.431 282 T N -2.223 112.490 114.554 0.265 0.000 3.081 282 T HA 0.012 4.362 4.350 -0.000 0.000 0.255 282 T C 0.707 175.356 174.700 -0.086 0.000 1.113 282 T CA 0.550 62.709 62.100 0.099 0.000 1.082 282 T CB -0.471 68.483 68.868 0.143 0.000 0.939 282 T HN 0.496 nan 8.240 nan 0.000 0.506 283 D N 1.354 121.682 120.400 -0.120 0.000 2.845 283 D HA -0.105 4.535 4.640 -0.000 0.000 0.247 283 D C -0.321 175.892 176.300 -0.146 0.000 1.062 283 D CA 0.782 54.670 54.000 -0.186 0.000 0.774 283 D CB -1.951 38.746 40.800 -0.172 0.000 1.064 283 D HN 0.460 nan 8.370 nan 0.000 0.433 284 D N -1.230 119.119 120.400 -0.086 0.000 2.845 284 D HA -0.235 4.405 4.640 -0.000 0.000 0.229 284 D C 1.307 177.535 176.300 -0.120 0.000 1.170 284 D CA 1.580 55.552 54.000 -0.047 0.000 0.717 284 D CB -0.960 39.823 40.800 -0.028 0.000 1.073 284 D HN 0.537 nan 8.370 nan 0.000 0.424 285 T N -1.407 112.998 114.554 -0.247 0.000 2.652 285 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 285 T C 0.987 175.360 174.700 -0.545 0.000 1.039 285 T CA 1.411 63.204 62.100 -0.512 0.000 1.153 285 T CB -0.054 68.275 68.868 -0.899 0.000 0.863 285 T HN 0.302 nan 8.240 nan 0.000 0.428 286 Y N 0.706 121.010 120.300 0.007 0.000 2.631 286 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 286 Y C 0.876 176.796 175.900 0.033 0.000 1.118 286 Y CA -1.607 56.503 58.100 0.016 0.000 1.206 286 Y CB 0.463 38.932 38.460 0.016 0.000 1.337 286 Y HN -0.028 nan 8.280 nan 0.000 0.515 287 T N -2.911 111.766 114.554 0.206 0.000 2.910 287 T HA 0.277 4.627 4.350 -0.000 0.000 0.279 287 T C 0.992 175.767 174.700 0.125 0.000 0.989 287 T CA -0.760 61.419 62.100 0.131 0.000 0.968 287 T CB 1.432 70.354 68.868 0.090 0.000 1.135 287 T HN 0.720 nan 8.240 nan 0.000 0.562 288 K N 0.284 120.744 120.400 0.100 0.000 2.063 288 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 288 K C 2.278 178.915 176.600 0.062 0.000 1.048 288 K CA 1.277 57.616 56.287 0.087 0.000 0.928 288 K CB -0.111 32.434 32.500 0.076 0.000 0.713 288 K HN 0.460 nan 8.250 nan 0.000 0.442 289 K N 0.518 120.950 120.400 0.053 0.000 2.002 289 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 289 K C 2.206 178.819 176.600 0.021 0.000 1.048 289 K CA 1.810 58.117 56.287 0.033 0.000 0.930 289 K CB -0.121 32.397 32.500 0.030 0.000 0.714 289 K HN 0.387 nan 8.250 nan 0.000 0.438 290 Q N 0.350 120.169 119.800 0.032 0.000 2.014 290 Q HA -0.173 4.167 4.340 -0.000 0.000 0.207 290 Q C 2.222 178.195 176.000 -0.045 0.000 0.993 290 Q CA 1.738 57.540 55.803 -0.002 0.000 0.850 290 Q CB -0.595 28.159 28.738 0.026 0.000 0.916 290 Q HN 0.073 nan 8.270 nan 0.000 0.417 291 V N 1.218 121.120 119.914 -0.020 0.000 2.282 291 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 291 V C 2.317 178.381 176.094 -0.051 0.000 1.057 291 V CA 1.692 63.964 62.300 -0.047 0.000 1.032 291 V CB -0.576 31.259 31.823 0.020 0.000 0.645 291 V HN 0.229 nan 8.190 nan 0.000 0.447 292 L N -0.685 120.531 121.223 -0.012 0.000 2.083 292 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 292 L C 2.487 179.362 176.870 0.008 0.000 1.083 292 L CA 1.862 56.703 54.840 0.001 0.000 0.752 292 L CB -0.683 41.387 42.059 0.018 0.000 0.899 292 L HN 0.208 nan 8.230 nan 0.000 0.433 293 R N -2.079 118.416 120.500 -0.009 0.000 2.200 293 R HA -0.035 4.305 4.340 -0.000 0.000 0.208 293 R C 1.989 178.286 176.300 -0.005 0.000 1.033 293 R CA 0.757 56.857 56.100 -0.001 0.000 1.000 293 R CB -0.119 30.172 30.300 -0.014 0.000 0.906 293 R HN 0.234 nan 8.270 nan 0.000 0.462 294 M N 0.710 120.273 119.600 -0.062 0.000 2.248 294 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 294 M C 1.957 178.168 176.300 -0.149 0.000 1.079 294 M CA 1.622 56.849 55.300 -0.121 0.000 1.150 294 M CB -0.034 32.444 32.600 -0.203 0.000 1.366 294 M HN 0.043 nan 8.290 nan 0.000 0.433 295 E N -0.928 119.189 120.200 -0.138 0.000 2.086 295 E HA -0.359 3.991 4.350 -0.000 0.000 0.200 295 E C 1.931 178.437 176.600 -0.157 0.000 1.012 295 E CA 2.160 58.463 56.400 -0.163 0.000 0.812 295 E CB -0.488 29.135 29.700 -0.129 0.000 0.743 295 E HN 0.784 nan 8.360 nan 0.000 0.453 296 H N -0.533 118.457 119.070 -0.134 0.000 2.423 296 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 296 H C 1.973 177.234 175.328 -0.112 0.000 1.075 296 H CA 1.482 57.458 56.048 -0.120 0.000 1.342 296 H CB 0.061 29.787 29.762 -0.059 0.000 1.395 296 H HN 0.239 nan 8.280 nan 0.000 0.530 297 L N -0.317 120.930 121.223 0.041 0.000 2.240 297 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 297 L C 1.864 178.783 176.870 0.082 0.000 1.106 297 L CA 0.931 55.817 54.840 0.077 0.000 0.793 297 L CB -0.324 41.807 42.059 0.119 0.000 0.927 297 L HN 0.164 nan 8.230 nan 0.000 0.446 298 V N -0.607 119.282 119.914 -0.041 0.000 2.591 298 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 298 V C 2.446 178.429 176.094 -0.186 0.000 1.053 298 V CA 1.463 63.736 62.300 -0.046 0.000 1.068 298 V CB -0.272 31.377 31.823 -0.290 0.000 0.689 298 V HN 0.400 nan 8.190 nan 0.000 0.462 299 L N 0.150 121.143 121.223 -0.383 0.000 2.017 299 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 299 L C 2.562 179.137 176.870 -0.492 0.000 1.073 299 L CA 2.227 56.663 54.840 -0.673 0.000 0.745 299 L CB -0.637 40.744 42.059 -1.130 0.000 0.894 299 L HN 0.327 nan 8.230 nan 0.000 0.432 300 K N 0.023 120.250 120.400 -0.288 0.000 2.097 300 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 300 K C 1.895 178.458 176.600 -0.062 0.000 1.049 300 K CA 1.423 57.653 56.287 -0.095 0.000 0.933 300 K CB -0.027 32.475 32.500 0.003 0.000 0.717 300 K HN 0.066 nan 8.250 nan 0.000 0.442 301 V N 1.354 121.230 119.914 -0.063 0.000 2.453 301 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 301 V C 2.019 178.060 176.094 -0.088 0.000 1.048 301 V CA 1.243 63.493 62.300 -0.085 0.000 1.049 301 V CB -0.191 31.550 31.823 -0.136 0.000 0.672 301 V HN 0.338 nan 8.190 nan 0.000 0.457 302 L N 0.883 122.043 121.223 -0.106 0.000 2.599 302 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 302 L C 1.358 178.168 176.870 -0.101 0.000 1.141 302 L CA 0.868 55.628 54.840 -0.134 0.000 0.877 302 L CB -0.916 40.995 42.059 -0.247 0.000 1.009 302 L HN 0.700 nan 8.230 nan 0.000 0.447 303 T N -4.397 110.127 114.554 -0.051 0.000 3.996 303 T HA -0.339 4.011 4.350 -0.000 0.000 0.348 303 T C 0.474 175.285 174.700 0.185 0.000 0.757 303 T CA 0.711 62.854 62.100 0.071 0.000 1.898 303 T CB -2.767 66.126 68.868 0.040 0.000 1.861 303 T HN 0.359 nan 8.240 nan 0.000 0.821 304 F N -1.167 118.705 119.950 -0.130 0.000 3.021 304 F HA -0.168 4.359 4.527 -0.000 0.000 0.294 304 F C 0.661 176.373 175.800 -0.147 0.000 0.761 304 F CA 1.312 59.227 58.000 -0.142 0.000 1.102 304 F CB -1.307 37.637 39.000 -0.095 0.000 1.380 304 F HN 0.465 nan 8.300 nan 0.000 0.387 305 D N 1.628 122.009 120.400 -0.032 0.000 2.483 305 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 305 D C 1.189 177.387 176.300 -0.169 0.000 1.173 305 D CA 0.047 54.014 54.000 -0.055 0.000 0.964 305 D CB 0.333 41.113 40.800 -0.033 0.000 1.046 305 D HN 0.299 nan 8.370 nan 0.000 0.517 306 L N 0.351 121.435 121.223 -0.231 0.000 2.537 306 L HA 0.210 4.550 4.340 -0.000 0.000 0.224 306 L C 1.263 177.842 176.870 -0.486 0.000 1.065 306 L CA 0.118 54.681 54.840 -0.462 0.000 0.860 306 L CB 0.282 41.980 42.059 -0.603 0.000 1.086 306 L HN 0.169 nan 8.230 nan 0.000 0.482 307 A N 1.399 124.010 122.820 -0.349 0.000 3.056 307 A HA 0.595 4.915 4.320 -0.000 0.000 0.274 307 A C 0.451 178.006 177.584 -0.048 0.000 1.661 307 A CA -0.163 51.775 52.037 -0.165 0.000 1.363 307 A CB -0.601 18.547 19.000 0.245 0.000 1.139 307 A HN 0.194 nan 8.150 nan 0.000 0.598 308 A N 2.986 125.770 122.820 -0.060 0.000 2.310 308 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 308 A C -2.460 175.101 177.584 -0.038 0.000 1.147 308 A CA -1.845 50.176 52.037 -0.027 0.000 0.818 308 A CB 0.255 19.269 19.000 0.023 0.000 1.096 308 A HN 0.498 nan 8.150 nan 0.000 0.495 309 P HA 0.239 nan 4.420 nan 0.000 0.268 309 P C -0.154 177.155 177.300 0.014 0.000 1.205 309 P CA 0.362 63.416 63.100 -0.075 0.000 0.771 309 P CB 0.831 32.501 31.700 -0.050 0.000 0.858 310 T N -1.759 112.788 114.554 -0.012 0.000 2.901 310 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 310 T C 1.046 175.828 174.700 0.137 0.000 1.084 310 T CA -0.764 61.390 62.100 0.090 0.000 1.008 310 T CB 0.799 69.704 68.868 0.063 0.000 1.170 310 T HN -0.017 nan 8.240 nan 0.000 0.509 311 V N 1.619 121.664 119.914 0.218 0.000 2.252 311 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 311 V C 2.802 178.868 176.094 -0.047 0.000 1.056 311 V CA 2.720 65.118 62.300 0.163 0.000 1.022 311 V CB -1.298 30.666 31.823 0.233 0.000 0.641 311 V HN 1.032 nan 8.190 nan 0.000 0.445 312 N N -0.509 118.005 118.700 -0.310 0.000 2.096 312 N HA -0.289 4.451 4.740 -0.000 0.000 0.195 312 N C 1.883 177.201 175.510 -0.320 0.000 1.017 312 N CA 2.194 54.988 53.050 -0.426 0.000 0.870 312 N CB -0.172 37.921 38.487 -0.657 0.000 1.024 312 N HN 0.585 nan 8.380 nan 0.000 0.434 313 Q N -1.534 118.097 119.800 -0.282 0.000 2.050 313 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 313 Q C 1.662 177.386 176.000 -0.461 0.000 0.980 313 Q CA 1.417 57.014 55.803 -0.344 0.000 0.840 313 Q CB -0.125 28.387 28.738 -0.376 0.000 0.898 313 Q HN 0.417 nan 8.270 nan 0.000 0.424 314 F N 0.409 120.136 119.950 -0.372 0.000 2.146 314 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 314 F C 1.995 177.177 175.800 -1.030 0.000 1.096 314 F CA 0.848 58.465 58.000 -0.637 0.000 1.275 314 F CB -0.409 38.274 39.000 -0.528 0.000 1.008 314 F HN 0.027 nan 8.300 nan 0.000 0.480 315 L N -0.616 120.276 121.223 -0.551 0.000 1.957 315 L HA -0.374 3.966 4.340 -0.000 0.000 0.228 315 L C 2.470 178.715 176.870 -1.041 0.000 1.086 315 L CA 2.151 56.560 54.840 -0.718 0.000 0.796 315 L CB -1.468 40.262 42.059 -0.549 0.000 0.900 315 L HN 0.092 nan 8.230 nan 0.000 0.439 316 T N -1.028 113.036 114.554 -0.817 0.000 2.701 316 T HA -0.326 4.023 4.350 -0.000 0.000 0.265 316 T C 1.846 176.361 174.700 -0.308 0.000 1.032 316 T CA 1.861 63.637 62.100 -0.540 0.000 1.158 316 T CB -0.194 68.519 68.868 -0.257 0.000 0.854 316 T HN 0.359 nan 8.240 nan 0.000 0.463 317 Q N -0.767 118.868 119.800 -0.275 0.000 1.965 317 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 317 Q C 2.266 178.303 176.000 0.061 0.000 0.981 317 Q CA 1.369 57.154 55.803 -0.030 0.000 0.834 317 Q CB -0.420 28.325 28.738 0.013 0.000 0.900 317 Q HN 0.551 nan 8.270 nan 0.000 0.426 318 Y N 0.490 120.673 120.300 -0.195 0.000 2.062 318 Y HA -0.294 4.256 4.550 -0.000 0.000 0.273 318 Y C 2.255 177.989 175.900 -0.276 0.000 1.206 318 Y CA 0.751 58.598 58.100 -0.421 0.000 1.125 318 Y CB -1.329 36.782 38.460 -0.582 0.000 0.951 318 Y HN 0.138 nan 8.280 nan 0.000 0.501 319 F N -0.350 119.488 119.950 -0.186 0.000 2.204 319 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 319 F C 2.171 178.035 175.800 0.105 0.000 1.058 319 F CA 0.816 58.785 58.000 -0.051 0.000 1.313 319 F CB -1.552 37.470 39.000 0.037 0.000 1.051 319 F HN 0.102 nan 8.300 nan 0.000 0.505 320 L N -1.037 120.401 121.223 0.358 0.000 2.622 320 L HA -0.140 4.200 4.340 -0.000 0.000 0.233 320 L C 1.219 178.241 176.870 0.254 0.000 1.156 320 L CA 0.775 55.773 54.840 0.263 0.000 0.866 320 L CB -0.718 41.433 42.059 0.154 0.000 0.980 320 L HN 0.301 nan 8.230 nan 0.000 0.448 321 H N -1.401 117.717 119.070 0.081 0.000 2.528 321 H HA 0.231 4.787 4.556 -0.000 0.000 0.282 321 H C 0.216 175.634 175.328 0.150 0.000 1.097 321 H CA -0.492 55.594 56.048 0.063 0.000 1.121 321 H CB 0.526 30.287 29.762 -0.002 0.000 1.590 321 H HN 0.406 nan 8.280 nan 0.000 0.553 322 Q N 2.485 122.481 119.800 0.327 0.000 2.474 322 Q HA 0.031 4.371 4.340 -0.000 0.000 0.256 322 Q C 0.244 176.312 176.000 0.114 0.000 1.048 322 Q CA 0.303 56.248 55.803 0.236 0.000 0.922 322 Q CB 0.617 29.469 28.738 0.189 0.000 1.288 322 Q HN 0.368 nan 8.270 nan 0.000 0.484 323 Q N 0.867 120.707 119.800 0.067 0.000 2.643 323 Q HA 0.309 4.649 4.340 -0.000 0.000 0.225 323 Q C -2.925 173.080 176.000 0.008 0.000 0.786 323 Q CA -1.480 54.339 55.803 0.026 0.000 0.953 323 Q CB 0.378 29.124 28.738 0.013 0.000 1.517 323 Q HN 0.430 nan 8.270 nan 0.000 0.457 324 P HA 0.526 nan 4.420 nan 0.000 0.286 324 P C -0.323 176.985 177.300 0.013 0.000 1.293 324 P CA -0.384 62.719 63.100 0.005 0.000 0.770 324 P CB 0.388 32.085 31.700 -0.005 0.000 1.206 325 A N 0.725 123.552 122.820 0.011 0.000 2.406 325 A HA 0.290 4.610 4.320 -0.000 0.000 0.243 325 A C 0.373 177.938 177.584 -0.032 0.000 1.082 325 A CA -0.075 51.961 52.037 -0.002 0.000 0.786 325 A CB -0.436 18.566 19.000 0.003 0.000 1.029 325 A HN 0.695 nan 8.150 nan 0.000 0.495 326 N N 0.736 119.393 118.700 -0.072 0.000 2.572 326 N HA 0.116 4.856 4.740 -0.000 0.000 0.287 326 N C 0.328 175.746 175.510 -0.153 0.000 1.136 326 N CA -0.451 52.543 53.050 -0.093 0.000 0.900 326 N CB 1.344 39.785 38.487 -0.077 0.000 1.484 326 N HN 0.517 nan 8.380 nan 0.000 0.526 327 C N 2.959 122.156 119.300 -0.171 0.000 2.432 327 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 327 C C 2.353 177.138 174.990 -0.341 0.000 1.249 327 C CA 0.677 59.515 59.018 -0.299 0.000 1.725 327 C CB -0.601 26.871 27.740 -0.446 0.000 2.028 327 C HN 0.709 nan 8.230 nan 0.000 0.477 328 K N 0.534 120.779 120.400 -0.258 0.000 2.152 328 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 328 K C 1.865 178.421 176.600 -0.072 0.000 1.048 328 K CA 0.914 57.113 56.287 -0.147 0.000 0.933 328 K CB -0.312 32.145 32.500 -0.071 0.000 0.721 328 K HN 0.371 nan 8.250 nan 0.000 0.447 329 V N 0.717 120.577 119.914 -0.089 0.000 2.300 329 V HA -0.180 3.939 4.120 -0.000 0.000 0.241 329 V C 1.795 177.859 176.094 -0.050 0.000 1.034 329 V CA 1.425 63.693 62.300 -0.053 0.000 1.021 329 V CB -0.219 31.560 31.823 -0.074 0.000 0.662 329 V HN 0.309 nan 8.190 nan 0.000 0.458 330 E N 0.076 120.121 120.200 -0.258 0.000 2.136 330 E HA -0.290 4.059 4.350 -0.000 0.000 0.208 330 E C 2.332 178.994 176.600 0.103 0.000 1.035 330 E CA 2.043 58.181 56.400 -0.436 0.000 0.838 330 E CB -0.231 29.166 29.700 -0.505 0.000 0.748 330 E HN 0.496 nan 8.360 nan 0.000 0.459 331 S N 0.220 115.981 115.700 0.102 0.000 2.371 331 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 331 S C 1.803 176.602 174.600 0.331 0.000 1.029 331 S CA 0.427 58.797 58.200 0.283 0.000 0.978 331 S CB -0.084 63.253 63.200 0.229 0.000 0.833 331 S HN 0.107 nan 8.310 nan 0.000 0.466 332 L N 1.884 123.220 121.223 0.189 0.000 2.056 332 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 332 L C 2.385 179.369 176.870 0.190 0.000 1.078 332 L CA 1.597 56.522 54.840 0.142 0.000 0.749 332 L CB -1.078 41.016 42.059 0.059 0.000 0.901 332 L HN 0.248 nan 8.230 nan 0.000 0.433 333 A N -0.749 122.223 122.820 0.254 0.000 1.865 333 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 333 A C 2.221 179.989 177.584 0.306 0.000 1.191 333 A CA 2.232 54.476 52.037 0.345 0.000 0.623 333 A CB -0.582 18.801 19.000 0.638 0.000 0.826 333 A HN 0.438 nan 8.150 nan 0.000 0.444 334 M N -1.777 118.056 119.600 0.388 0.000 2.144 334 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 334 M C 2.125 178.521 176.300 0.159 0.000 1.067 334 M CA 1.489 56.980 55.300 0.318 0.000 1.095 334 M CB -1.266 31.602 32.600 0.447 0.000 1.365 334 M HN 0.574 nan 8.290 nan 0.000 0.406 335 F N 1.576 121.457 119.950 -0.116 0.000 2.113 335 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 335 F C 2.020 177.568 175.800 -0.420 0.000 1.103 335 F CA 1.506 59.144 58.000 -0.603 0.000 1.248 335 F CB -0.386 38.299 39.000 -0.526 0.000 0.999 335 F HN 0.007 nan 8.300 nan 0.000 0.475 336 L N -0.271 120.792 121.223 -0.267 0.000 2.275 336 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 336 L C 2.691 179.378 176.870 -0.305 0.000 1.119 336 L CA 0.823 55.447 54.840 -0.359 0.000 0.790 336 L CB -1.651 40.289 42.059 -0.199 0.000 0.919 336 L HN 0.327 nan 8.230 nan 0.000 0.443 337 G N 0.383 109.087 108.800 -0.161 0.000 2.433 337 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 337 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 337 G C 1.456 176.262 174.900 -0.155 0.000 1.186 337 G CA 0.450 45.520 45.100 -0.051 0.000 0.779 337 G HN 0.440 nan 8.290 nan 0.000 0.543 338 E N 0.160 120.240 120.200 -0.201 0.000 2.216 338 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 338 E C 2.475 178.822 176.600 -0.421 0.000 0.988 338 E CA -0.098 56.128 56.400 -0.289 0.000 0.834 338 E CB -0.110 29.472 29.700 -0.196 0.000 0.772 338 E HN 0.317 nan 8.360 nan 0.000 0.479 339 L N 1.385 122.271 121.223 -0.561 0.000 2.187 339 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 339 L C 2.567 179.183 176.870 -0.423 0.000 1.100 339 L CA 1.453 55.970 54.840 -0.539 0.000 0.765 339 L CB -0.509 41.193 42.059 -0.594 0.000 0.904 339 L HN 0.243 nan 8.230 nan 0.000 0.437 340 S N -0.813 114.588 115.700 -0.498 0.000 2.446 340 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 340 S C 1.879 176.243 174.600 -0.392 0.000 1.016 340 S CA 0.175 57.957 58.200 -0.696 0.000 0.943 340 S CB -0.397 62.272 63.200 -0.885 0.000 0.786 340 S HN 0.344 nan 8.310 nan 0.000 0.508 341 L N 0.953 121.969 121.223 -0.344 0.000 2.189 341 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 341 L C 2.368 179.155 176.870 -0.139 0.000 1.097 341 L CA 1.001 55.687 54.840 -0.258 0.000 0.764 341 L CB -0.702 41.158 42.059 -0.330 0.000 0.900 341 L HN 0.354 nan 8.230 nan 0.000 0.436 342 I N -0.672 119.810 120.570 -0.145 0.000 2.333 342 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 342 I C 0.571 176.696 176.117 0.014 0.000 1.106 342 I CA 1.061 62.312 61.300 -0.082 0.000 1.411 342 I CB -0.458 37.437 38.000 -0.175 0.000 1.082 342 I HN 0.183 nan 8.210 nan 0.000 0.420 343 D N 1.420 121.869 120.400 0.082 0.000 2.317 343 D HA 0.320 4.960 4.640 -0.000 0.000 0.234 343 D C 0.734 177.142 176.300 0.179 0.000 1.112 343 D CA 0.001 54.101 54.000 0.166 0.000 0.840 343 D CB 2.256 43.202 40.800 0.243 0.000 1.078 343 D HN 0.050 nan 8.370 nan 0.000 0.486 344 A N 2.577 125.439 122.820 0.069 0.000 2.208 344 A HA -0.064 4.256 4.320 -0.000 0.000 0.209 344 A C 1.175 178.740 177.584 -0.031 0.000 1.161 344 A CA 0.635 52.687 52.037 0.025 0.000 0.782 344 A CB -0.044 18.921 19.000 -0.058 0.000 0.816 344 A HN 0.453 nan 8.150 nan 0.000 0.477 345 D N -0.039 120.331 120.400 -0.050 0.000 2.301 345 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 345 D C -0.568 175.630 176.300 -0.171 0.000 0.979 345 D CA 0.489 54.425 54.000 -0.108 0.000 0.874 345 D CB -0.872 39.880 40.800 -0.080 0.000 0.968 345 D HN 0.394 nan 8.370 nan 0.000 0.510 346 P HA 0.005 nan 4.420 nan 0.000 0.226 346 P C 0.510 177.603 177.300 -0.345 0.000 1.160 346 P CA 0.742 63.605 63.100 -0.394 0.000 0.837 346 P CB 0.114 31.416 31.700 -0.663 0.000 0.860 347 Y N -0.903 119.364 120.300 -0.055 0.000 2.478 347 Y HA 0.190 4.740 4.550 -0.000 0.000 0.261 347 Y C 1.788 177.671 175.900 -0.029 0.000 1.127 347 Y CA -0.181 57.931 58.100 0.020 0.000 1.288 347 Y CB -0.399 38.086 38.460 0.041 0.000 1.084 347 Y HN -0.193 nan 8.280 nan 0.000 0.530 348 L N 0.055 121.306 121.223 0.047 0.000 2.599 348 L HA 0.027 4.366 4.340 -0.000 0.000 0.230 348 L C 1.737 178.549 176.870 -0.097 0.000 1.141 348 L CA 0.858 55.703 54.840 0.008 0.000 0.877 348 L CB -0.506 41.561 42.059 0.013 0.000 1.009 348 L HN 0.035 nan 8.230 nan 0.000 0.447 349 K N -1.099 119.135 120.400 -0.277 0.000 2.296 349 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 349 K C -0.408 175.935 176.600 -0.428 0.000 1.048 349 K CA 0.652 56.653 56.287 -0.477 0.000 0.966 349 K CB 0.139 32.130 32.500 -0.849 0.000 0.754 349 K HN 0.110 nan 8.250 nan 0.000 0.466 350 Y N 0.780 121.093 120.300 0.022 0.000 2.341 350 Y HA 0.299 4.848 4.550 -0.000 0.000 0.338 350 Y C 0.299 176.196 175.900 -0.004 0.000 0.965 350 Y CA -1.263 56.836 58.100 -0.002 0.000 1.108 350 Y CB 0.887 39.361 38.460 0.022 0.000 1.180 350 Y HN -0.197 nan 8.280 nan 0.000 0.458 351 L N 5.518 126.816 121.223 0.124 0.000 2.483 351 L HA 0.084 4.424 4.340 -0.000 0.000 0.276 351 L C -1.253 175.636 176.870 0.033 0.000 1.213 351 L CA -1.393 53.483 54.840 0.059 0.000 0.843 351 L CB 0.516 42.592 42.059 0.028 0.000 1.107 351 L HN 0.455 nan 8.230 nan 0.000 0.487 352 P HA -0.206 nan 4.420 nan 0.000 0.217 352 P C 1.459 178.697 177.300 -0.103 0.000 1.151 352 P CA 1.502 64.631 63.100 0.049 0.000 0.849 352 P CB 0.031 31.844 31.700 0.187 0.000 0.787 353 S N -1.906 113.542 115.700 -0.421 0.000 2.469 353 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 353 S C 1.835 176.385 174.600 -0.083 0.000 0.998 353 S CA 1.139 58.861 58.200 -0.798 0.000 0.957 353 S CB -1.327 61.255 63.200 -1.031 0.000 0.764 353 S HN 0.021 nan 8.310 nan 0.000 0.514 354 V N 1.166 121.020 119.914 -0.099 0.000 2.788 354 V HA 0.196 4.316 4.120 -0.000 0.000 0.241 354 V C 2.239 178.226 176.094 -0.178 0.000 1.083 354 V CA 0.417 62.600 62.300 -0.194 0.000 1.103 354 V CB -0.348 31.294 31.823 -0.302 0.000 0.800 354 V HN 0.417 nan 8.190 nan 0.000 0.476 355 I N 1.086 121.598 120.570 -0.097 0.000 2.264 355 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 355 I C 2.688 178.805 176.117 -0.001 0.000 1.111 355 I CA 1.708 62.964 61.300 -0.073 0.000 1.382 355 I CB -0.631 37.350 38.000 -0.032 0.000 1.060 355 I HN 0.333 nan 8.210 nan 0.000 0.418 356 A N 1.089 123.953 122.820 0.074 0.000 1.902 356 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 356 A C 2.427 180.241 177.584 0.382 0.000 1.181 356 A CA 1.933 54.087 52.037 0.195 0.000 0.623 356 A CB -1.276 17.809 19.000 0.143 0.000 0.818 356 A HN 0.451 nan 8.150 nan 0.000 0.443 357 G N -0.640 108.353 108.800 0.323 0.000 2.464 357 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 357 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 357 G C 1.833 176.631 174.900 -0.170 0.000 1.218 357 G CA 1.608 46.687 45.100 -0.035 0.000 0.794 357 G HN 0.908 nan 8.290 nan 0.000 0.542 358 A N 1.241 123.894 122.820 -0.278 0.000 1.957 358 A HA -0.126 4.194 4.320 -0.000 0.000 0.224 358 A C 2.788 180.383 177.584 0.018 0.000 1.287 358 A CA 3.396 55.323 52.037 -0.183 0.000 0.682 358 A CB -1.090 17.782 19.000 -0.214 0.000 0.833 358 A HN 1.117 nan 8.150 nan 0.000 0.482 359 A N -2.130 120.745 122.820 0.093 0.000 1.897 359 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 359 A C 2.042 179.796 177.584 0.284 0.000 1.181 359 A CA 1.582 53.706 52.037 0.144 0.000 0.620 359 A CB -0.632 18.451 19.000 0.138 0.000 0.821 359 A HN 0.763 nan 8.150 nan 0.000 0.443 360 F N 0.540 120.642 119.950 0.253 0.000 2.134 360 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 360 F C 2.133 178.139 175.800 0.343 0.000 1.097 360 F CA 2.045 60.279 58.000 0.390 0.000 1.264 360 F CB -0.872 38.492 39.000 0.607 0.000 1.001 360 F HN 0.518 nan 8.300 nan 0.000 0.479 361 H N -0.559 118.585 119.070 0.123 0.000 2.456 361 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 361 H C 1.891 177.231 175.328 0.021 0.000 1.079 361 H CA 2.003 58.068 56.048 0.029 0.000 1.322 361 H CB -0.239 29.527 29.762 0.007 0.000 1.388 361 H HN 0.328 nan 8.280 nan 0.000 0.538 362 L N -0.453 120.823 121.223 0.088 0.000 2.375 362 L HA 0.318 4.658 4.340 -0.000 0.000 0.215 362 L C 2.105 179.008 176.870 0.055 0.000 1.108 362 L CA 1.316 56.200 54.840 0.074 0.000 0.830 362 L CB -0.644 41.484 42.059 0.114 0.000 0.959 362 L HN 0.334 nan 8.230 nan 0.000 0.457 363 A N -0.837 121.998 122.820 0.025 0.000 1.878 363 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 363 A C 1.984 179.549 177.584 -0.033 0.000 1.192 363 A CA 0.966 53.020 52.037 0.029 0.000 0.619 363 A CB -0.658 18.382 19.000 0.067 0.000 0.837 363 A HN 0.311 nan 8.150 nan 0.000 0.446 364 L N -1.060 120.063 121.223 -0.167 0.000 1.978 364 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 364 L C 2.307 179.093 176.870 -0.140 0.000 1.075 364 L CA 2.291 56.993 54.840 -0.229 0.000 0.767 364 L CB -1.637 40.177 42.059 -0.408 0.000 0.890 364 L HN 0.600 nan 8.230 nan 0.000 0.434 365 Y N 0.089 120.213 120.300 -0.293 0.000 2.102 365 Y HA -0.376 4.174 4.550 -0.000 0.000 0.280 365 Y C 2.495 178.343 175.900 -0.086 0.000 1.178 365 Y CA 2.479 60.454 58.100 -0.207 0.000 1.146 365 Y CB -0.144 38.172 38.460 -0.241 0.000 0.968 365 Y HN 0.220 nan 8.280 nan 0.000 0.504 366 T N -1.333 113.368 114.554 0.245 0.000 3.023 366 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 366 T C 1.331 176.104 174.700 0.122 0.000 1.093 366 T CA 1.289 63.532 62.100 0.238 0.000 1.129 366 T CB -0.072 68.939 68.868 0.237 0.000 0.899 366 T HN 0.166 nan 8.240 nan 0.000 0.491 367 V N 1.226 121.171 119.914 0.052 0.000 3.477 367 V HA 0.233 4.352 4.120 -0.000 0.000 0.297 367 V C 1.692 177.770 176.094 -0.026 0.000 1.433 367 V CA 0.994 63.303 62.300 0.014 0.000 1.052 367 V CB 0.073 31.899 31.823 0.004 0.000 0.895 367 V HN 0.687 nan 8.190 nan 0.000 0.438 368 T N -5.897 108.622 114.554 -0.058 0.000 3.384 368 T HA 0.258 4.607 4.350 -0.000 0.000 0.271 368 T C 1.438 176.052 174.700 -0.143 0.000 0.837 368 T CA 1.015 63.065 62.100 -0.084 0.000 0.888 368 T CB 0.530 69.349 68.868 -0.082 0.000 1.224 368 T HN 1.038 nan 8.240 nan 0.000 0.612 369 G N 1.514 110.178 108.800 -0.227 0.000 2.176 369 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 369 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 369 G C -0.096 174.586 174.900 -0.363 0.000 0.986 369 G CA 0.142 44.989 45.100 -0.422 0.000 0.643 369 G HN 0.814 nan 8.290 nan 0.000 0.522 370 Q N 0.368 120.028 119.800 -0.233 0.000 2.492 370 Q HA 0.630 4.969 4.340 -0.000 0.000 0.238 370 Q C 0.316 176.207 176.000 -0.183 0.000 1.045 370 Q CA 0.678 56.380 55.803 -0.169 0.000 0.934 370 Q CB 0.809 29.476 28.738 -0.117 0.000 1.276 370 Q HN 0.257 nan 8.270 nan 0.000 0.521 371 S N -0.278 115.388 115.700 -0.056 0.000 2.568 371 S HA 0.247 4.717 4.470 -0.000 0.000 0.293 371 S C -1.408 173.354 174.600 0.271 0.000 1.089 371 S CA -0.805 57.457 58.200 0.103 0.000 0.945 371 S CB 0.729 64.087 63.200 0.264 0.000 1.077 371 S HN 0.644 nan 8.310 nan 0.000 0.485 372 W N 4.418 125.930 121.300 0.355 0.000 2.463 372 W HA -0.087 4.573 4.660 -0.000 0.000 0.355 372 W C -2.680 173.923 176.519 0.140 0.000 0.856 372 W CA -0.480 57.013 57.345 0.248 0.000 0.896 372 W CB -0.050 29.528 29.460 0.197 0.000 1.011 372 W HN 0.331 nan 8.180 nan 0.000 0.576 373 P HA 0.035 nan 4.420 nan 0.000 0.278 373 P C 0.372 177.503 177.300 -0.283 0.000 1.238 373 P CA 0.184 63.182 63.100 -0.169 0.000 0.794 373 P CB 0.869 32.520 31.700 -0.083 0.000 0.955 374 E N 1.071 121.194 120.200 -0.129 0.000 2.110 374 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 374 E C 1.591 178.118 176.600 -0.122 0.000 0.988 374 E CA 1.629 57.966 56.400 -0.105 0.000 0.804 374 E CB -0.221 29.452 29.700 -0.044 0.000 0.745 374 E HN 0.420 nan 8.360 nan 0.000 0.458 375 S N 0.531 116.178 115.700 -0.087 0.000 2.392 375 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 375 S C 1.913 176.455 174.600 -0.097 0.000 1.041 375 S CA 1.091 59.269 58.200 -0.036 0.000 1.026 375 S CB -0.296 62.948 63.200 0.074 0.000 0.845 375 S HN 0.270 nan 8.310 nan 0.000 0.465 376 L N 0.648 121.679 121.223 -0.319 0.000 2.249 376 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 376 L C 2.274 178.858 176.870 -0.476 0.000 1.090 376 L CA 0.443 54.928 54.840 -0.592 0.000 0.802 376 L CB -0.380 40.934 42.059 -1.242 0.000 0.947 376 L HN 0.286 nan 8.230 nan 0.000 0.453 377 I N -0.105 120.211 120.570 -0.423 0.000 2.151 377 I HA -0.375 3.794 4.170 -0.000 0.000 0.243 377 I C 2.630 178.715 176.117 -0.053 0.000 1.080 377 I CA 1.443 62.685 61.300 -0.096 0.000 1.339 377 I CB -0.569 37.409 38.000 -0.036 0.000 1.039 377 I HN 0.285 nan 8.210 nan 0.000 0.409 378 R N 1.156 121.605 120.500 -0.084 0.000 2.147 378 R HA -0.242 4.098 4.340 -0.000 0.000 0.225 378 R C 2.364 178.606 176.300 -0.097 0.000 1.120 378 R CA 2.229 58.289 56.100 -0.067 0.000 0.891 378 R CB -0.564 29.700 30.300 -0.060 0.000 0.822 378 R HN 0.207 nan 8.270 nan 0.000 0.433 379 K N -0.387 119.931 120.400 -0.137 0.000 2.074 379 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 379 K C 1.849 178.284 176.600 -0.275 0.000 1.048 379 K CA 2.220 58.384 56.287 -0.206 0.000 0.926 379 K CB -0.107 32.265 32.500 -0.213 0.000 0.713 379 K HN 0.504 nan 8.250 nan 0.000 0.444 380 T N -4.668 109.751 114.554 -0.225 0.000 3.033 380 T HA 0.216 4.566 4.350 -0.000 0.000 0.248 380 T C 1.416 175.907 174.700 -0.349 0.000 1.040 380 T CA 0.487 62.442 62.100 -0.242 0.000 1.133 380 T CB 0.236 68.980 68.868 -0.207 0.000 0.895 380 T HN 0.376 nan 8.240 nan 0.000 0.465 381 G N 0.944 109.648 108.800 -0.161 0.000 2.132 381 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.234 381 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.234 381 G C -0.428 174.554 174.900 0.138 0.000 0.989 381 G CA -0.028 45.050 45.100 -0.036 0.000 0.676 381 G HN 0.574 nan 8.290 nan 0.000 0.522 382 Y N 2.004 122.419 120.300 0.191 0.000 2.369 382 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 382 Y C 1.287 177.360 175.900 0.289 0.000 0.961 382 Y CA -1.110 57.099 58.100 0.181 0.000 1.186 382 Y CB 0.529 39.072 38.460 0.139 0.000 1.139 382 Y HN 0.321 nan 8.280 nan 0.000 0.494 383 T N -0.847 113.890 114.554 0.304 0.000 2.813 383 T HA 0.088 4.438 4.350 -0.000 0.000 0.297 383 T C 1.225 175.983 174.700 0.097 0.000 1.036 383 T CA -0.693 61.544 62.100 0.228 0.000 1.044 383 T CB 0.939 69.882 68.868 0.123 0.000 0.993 383 T HN 0.486 nan 8.240 nan 0.000 0.535 384 L N 0.347 121.623 121.223 0.089 0.000 2.261 384 L HA 0.008 4.348 4.340 -0.000 0.000 0.216 384 L C 2.423 179.207 176.870 -0.143 0.000 1.114 384 L CA 1.605 56.368 54.840 -0.127 0.000 0.777 384 L CB -1.162 40.856 42.059 -0.069 0.000 0.910 384 L HN 0.780 nan 8.230 nan 0.000 0.440 385 E N -0.684 119.485 120.200 -0.053 0.000 2.028 385 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 385 E C 2.414 178.965 176.600 -0.082 0.000 0.984 385 E CA 1.345 57.713 56.400 -0.053 0.000 0.800 385 E CB -0.272 29.423 29.700 -0.008 0.000 0.758 385 E HN 0.589 nan 8.360 nan 0.000 0.448 386 S N -0.059 115.600 115.700 -0.068 0.000 2.474 386 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 386 S C 1.897 176.363 174.600 -0.222 0.000 0.997 386 S CA 0.481 58.618 58.200 -0.104 0.000 0.949 386 S CB -0.180 62.994 63.200 -0.043 0.000 0.766 386 S HN 0.208 nan 8.310 nan 0.000 0.517 387 L N 0.515 121.573 121.223 -0.275 0.000 2.509 387 L HA 0.193 4.533 4.340 -0.000 0.000 0.222 387 L C 2.567 179.243 176.870 -0.323 0.000 1.123 387 L CA 0.707 55.315 54.840 -0.387 0.000 0.856 387 L CB -0.335 41.405 42.059 -0.531 0.000 0.985 387 L HN 0.389 nan 8.230 nan 0.000 0.456 388 K N 0.687 120.948 120.400 -0.231 0.000 2.097 388 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 388 K C -0.590 175.919 176.600 -0.152 0.000 1.050 388 K CA 1.039 57.215 56.287 -0.184 0.000 0.938 388 K CB -0.447 31.977 32.500 -0.127 0.000 0.718 388 K HN 0.138 nan 8.250 nan 0.000 0.442 389 P HA -0.194 nan 4.420 nan 0.000 0.213 389 P C 1.384 178.591 177.300 -0.155 0.000 1.170 389 P CA 1.109 64.165 63.100 -0.073 0.000 0.902 389 P CB -0.136 31.571 31.700 0.012 0.000 0.789 390 C N -1.536 117.485 119.300 -0.466 0.000 2.411 390 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 390 C C 2.584 177.407 174.990 -0.279 0.000 1.288 390 C CA 0.636 59.214 59.018 -0.734 0.000 1.764 390 C CB -2.024 25.107 27.740 -1.015 0.000 1.974 390 C HN 0.078 nan 8.230 nan 0.000 0.498 391 L N -0.007 121.082 121.223 -0.224 0.000 2.072 391 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 391 L C 2.551 179.404 176.870 -0.028 0.000 1.079 391 L CA 1.714 56.484 54.840 -0.117 0.000 0.752 391 L CB -0.628 41.330 42.059 -0.169 0.000 0.906 391 L HN 0.241 nan 8.230 nan 0.000 0.436 392 M N -0.620 118.954 119.600 -0.042 0.000 2.113 392 M HA -0.312 4.168 4.480 -0.000 0.000 0.255 392 M C 1.862 178.207 176.300 0.074 0.000 1.073 392 M CA 1.930 57.242 55.300 0.020 0.000 1.091 392 M CB -1.216 31.384 32.600 0.000 0.000 1.309 392 M HN 0.265 nan 8.290 nan 0.000 0.407 393 D N -0.322 120.109 120.400 0.052 0.000 2.224 393 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 393 D C 1.919 178.321 176.300 0.169 0.000 0.965 393 D CA 0.773 54.807 54.000 0.057 0.000 0.852 393 D CB -0.101 40.703 40.800 0.007 0.000 0.947 393 D HN 0.260 nan 8.370 nan 0.000 0.494 394 L N -0.559 120.790 121.223 0.211 0.000 2.416 394 L HA 0.054 4.394 4.340 -0.000 0.000 0.216 394 L C 1.966 178.984 176.870 0.247 0.000 1.098 394 L CA 0.999 55.992 54.840 0.256 0.000 0.840 394 L CB -0.179 41.966 42.059 0.144 0.000 0.981 394 L HN 0.072 nan 8.230 nan 0.000 0.462 395 H N -1.125 118.013 119.070 0.113 0.000 2.299 395 H HA -0.166 4.390 4.556 -0.000 0.000 0.302 395 H C 1.892 177.299 175.328 0.131 0.000 1.078 395 H CA 1.461 57.584 56.048 0.126 0.000 1.323 395 H CB 0.461 30.253 29.762 0.051 0.000 1.381 395 H HN 0.260 nan 8.280 nan 0.000 0.498 396 Q N 0.261 120.106 119.800 0.075 0.000 2.007 396 Q HA -0.173 4.167 4.340 -0.000 0.000 0.214 396 Q C 2.435 178.471 176.000 0.061 0.000 1.031 396 Q CA 2.750 58.561 55.803 0.013 0.000 0.886 396 Q CB -1.129 27.640 28.738 0.051 0.000 0.992 396 Q HN 0.482 nan 8.270 nan 0.000 0.415 397 T N 0.007 114.649 114.554 0.146 0.000 2.699 397 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 397 T C 1.453 176.269 174.700 0.193 0.000 1.036 397 T CA 1.570 63.772 62.100 0.169 0.000 1.147 397 T CB -0.527 68.471 68.868 0.216 0.000 0.862 397 T HN 0.300 nan 8.240 nan 0.000 0.446 398 Y N 1.783 122.110 120.300 0.045 0.000 2.163 398 Y HA -0.001 4.548 4.550 -0.000 0.000 0.288 398 Y C 2.113 178.035 175.900 0.037 0.000 1.136 398 Y CA 0.392 58.539 58.100 0.077 0.000 1.147 398 Y CB -1.053 37.470 38.460 0.106 0.000 0.987 398 Y HN 0.137 nan 8.280 nan 0.000 0.509 399 L N -0.012 121.180 121.223 -0.051 0.000 2.030 399 L HA -0.342 3.998 4.340 -0.000 0.000 0.222 399 L C 2.067 178.908 176.870 -0.048 0.000 1.082 399 L CA 2.351 57.091 54.840 -0.167 0.000 0.785 399 L CB -0.435 41.495 42.059 -0.214 0.000 0.895 399 L HN 0.088 nan 8.230 nan 0.000 0.439 400 K N -1.371 119.050 120.400 0.034 0.000 2.372 400 K HA 0.201 4.521 4.320 -0.000 0.000 0.200 400 K C 1.751 178.422 176.600 0.117 0.000 1.022 400 K CA 0.393 56.715 56.287 0.058 0.000 1.125 400 K CB 0.387 32.926 32.500 0.066 0.000 0.855 400 K HN 0.232 nan 8.250 nan 0.000 0.524 401 A N 2.326 125.233 122.820 0.145 0.000 1.859 401 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 401 A C -0.684 176.997 177.584 0.161 0.000 1.198 401 A CA 1.481 53.624 52.037 0.177 0.000 0.629 401 A CB -1.308 17.863 19.000 0.285 0.000 0.830 401 A HN 0.152 nan 8.150 nan 0.000 0.446 402 P HA 0.012 nan 4.420 nan 0.000 0.241 402 P C 1.052 178.403 177.300 0.085 0.000 1.191 402 P CA 0.742 63.904 63.100 0.103 0.000 0.771 402 P CB 0.207 31.951 31.700 0.073 0.000 0.929 403 Q N -1.272 118.579 119.800 0.084 0.000 2.089 403 Q HA -0.031 4.309 4.340 -0.000 0.000 0.195 403 Q C 0.800 176.854 176.000 0.089 0.000 0.963 403 Q CA 0.784 56.626 55.803 0.065 0.000 0.834 403 Q CB -1.431 27.331 28.738 0.039 0.000 0.906 403 Q HN 0.391 nan 8.270 nan 0.000 0.452 404 H N -0.837 118.255 119.070 0.035 0.000 3.058 404 H HA 0.015 4.571 4.556 -0.000 0.000 0.347 404 H C 0.828 176.176 175.328 0.034 0.000 1.087 404 H CA 0.484 56.551 56.048 0.033 0.000 1.375 404 H CB 0.723 30.506 29.762 0.036 0.000 1.312 404 H HN 0.252 nan 8.280 nan 0.000 0.607 405 A N 3.298 126.015 122.820 -0.172 0.000 2.209 405 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 405 A C 0.479 178.182 177.584 0.198 0.000 1.158 405 A CA 0.610 52.646 52.037 -0.002 0.000 0.742 405 A CB 0.095 19.019 19.000 -0.126 0.000 0.790 405 A HN 0.707 nan 8.150 nan 0.000 0.472 406 Q N -0.576 119.532 119.800 0.512 0.000 2.341 406 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 406 Q C 0.266 176.363 176.000 0.161 0.000 1.013 406 Q CA -0.286 55.686 55.803 0.281 0.000 0.798 406 Q CB 1.695 30.566 28.738 0.220 0.000 1.253 406 Q HN 0.255 nan 8.270 nan 0.000 0.457 407 Q N 0.364 120.237 119.800 0.122 0.000 2.378 407 Q HA 0.138 4.478 4.340 -0.000 0.000 0.229 407 Q C 1.023 177.079 176.000 0.092 0.000 0.882 407 Q CA 0.275 56.141 55.803 0.106 0.000 0.936 407 Q CB 0.640 29.444 28.738 0.108 0.000 1.092 407 Q HN 0.590 nan 8.270 nan 0.000 0.535 408 S N 1.387 117.139 115.700 0.086 0.000 2.428 408 S HA -0.179 4.290 4.470 -0.000 0.000 0.240 408 S C 1.861 176.519 174.600 0.097 0.000 1.036 408 S CA 1.124 59.377 58.200 0.088 0.000 1.009 408 S CB -0.140 63.108 63.200 0.080 0.000 0.803 408 S HN 0.314 nan 8.310 nan 0.000 0.486 409 I N 0.563 121.178 120.570 0.074 0.000 2.260 409 I HA -0.116 4.054 4.170 -0.000 0.000 0.237 409 I C 2.603 178.863 176.117 0.238 0.000 1.075 409 I CA 0.835 62.188 61.300 0.087 0.000 1.376 409 I CB -0.197 37.744 38.000 -0.099 0.000 1.107 409 I HN 0.153 nan 8.210 nan 0.000 0.420 410 R N 0.649 121.296 120.500 0.244 0.000 2.133 410 R HA -0.241 4.099 4.340 -0.000 0.000 0.245 410 R C 2.153 178.620 176.300 0.278 0.000 1.137 410 R CA 1.722 58.044 56.100 0.370 0.000 0.947 410 R CB -0.571 29.895 30.300 0.277 0.000 0.865 410 R HN 0.395 nan 8.270 nan 0.000 0.437 411 E N 0.788 121.104 120.200 0.194 0.000 2.045 411 E HA -0.276 4.074 4.350 -0.000 0.000 0.212 411 E C 1.827 178.532 176.600 0.174 0.000 1.039 411 E CA 1.535 58.028 56.400 0.154 0.000 0.860 411 E CB -0.396 29.376 29.700 0.119 0.000 0.776 411 E HN 0.324 nan 8.360 nan 0.000 0.467 412 K N 0.445 120.954 120.400 0.181 0.000 2.442 412 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 412 K C 1.085 177.745 176.600 0.099 0.000 1.042 412 K CA 0.748 57.114 56.287 0.130 0.000 0.958 412 K CB -0.171 32.383 32.500 0.091 0.000 0.766 412 K HN 0.160 nan 8.250 nan 0.000 0.474 413 Y N 1.408 121.750 120.300 0.072 0.000 2.496 413 Y HA 0.148 4.698 4.550 -0.000 0.000 0.313 413 Y C 1.148 177.101 175.900 0.088 0.000 1.184 413 Y CA 0.301 58.435 58.100 0.057 0.000 1.275 413 Y CB 0.502 39.047 38.460 0.142 0.000 1.103 413 Y HN 0.057 nan 8.280 nan 0.000 0.513 414 K N -1.130 119.380 120.400 0.183 0.000 2.425 414 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 414 K C 0.514 177.175 176.600 0.102 0.000 1.128 414 K CA -0.223 56.140 56.287 0.127 0.000 1.000 414 K CB 0.361 32.922 32.500 0.101 0.000 0.961 414 K HN 0.049 nan 8.250 nan 0.000 0.555 415 N N 2.156 120.924 118.700 0.113 0.000 2.237 415 N HA -0.121 4.619 4.740 -0.000 0.000 0.245 415 N C 1.035 176.561 175.510 0.026 0.000 1.239 415 N CA 0.784 53.876 53.050 0.070 0.000 0.842 415 N CB 0.997 39.539 38.487 0.091 0.000 1.089 415 N HN 0.175 nan 8.380 nan 0.000 0.454 416 S N 4.083 119.757 115.700 -0.043 0.000 2.378 416 S HA -0.315 4.155 4.470 -0.000 0.000 0.221 416 S C 1.786 176.229 174.600 -0.263 0.000 1.037 416 S CA 1.964 60.088 58.200 -0.127 0.000 1.069 416 S CB -0.610 62.512 63.200 -0.129 0.000 1.006 416 S HN 0.813 nan 8.310 nan 0.000 0.423 417 K N 0.744 120.977 120.400 -0.279 0.000 2.113 417 K HA -0.319 4.001 4.320 -0.000 0.000 0.224 417 K C 1.546 177.896 176.600 -0.416 0.000 0.975 417 K CA 2.566 58.605 56.287 -0.412 0.000 0.973 417 K CB -0.869 31.325 32.500 -0.509 0.000 0.867 417 K HN 0.616 nan 8.250 nan 0.000 0.470 418 Y N 0.346 120.601 120.300 -0.076 0.000 2.461 418 Y HA 0.149 4.699 4.550 -0.000 0.000 0.277 418 Y C -0.158 175.903 175.900 0.269 0.000 1.182 418 Y CA 0.708 58.856 58.100 0.079 0.000 1.276 418 Y CB -0.225 38.123 38.460 -0.186 0.000 1.087 418 Y HN 0.258 nan 8.280 nan 0.000 0.519 419 H N -1.418 117.704 119.070 0.087 0.000 2.692 419 H HA -0.172 4.384 4.556 -0.000 0.000 0.316 419 H C 1.461 176.836 175.328 0.078 0.000 1.176 419 H CA 0.337 56.424 56.048 0.065 0.000 1.142 419 H CB -1.582 28.213 29.762 0.056 0.000 1.475 419 H HN 0.613 nan 8.280 nan 0.000 0.423 420 G N 0.477 109.381 108.800 0.173 0.000 2.424 420 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.290 420 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.290 420 G C 1.036 175.983 174.900 0.078 0.000 0.912 420 G CA 0.705 45.873 45.100 0.113 0.000 1.142 420 G HN 0.535 nan 8.290 nan 0.000 0.501 421 V N -0.325 119.635 119.914 0.078 0.000 3.306 421 V HA -0.050 4.070 4.120 -0.000 0.000 0.264 421 V C 2.515 178.473 176.094 -0.227 0.000 1.149 421 V CA 1.887 64.175 62.300 -0.020 0.000 1.143 421 V CB 0.057 31.897 31.823 0.028 0.000 0.767 421 V HN 0.767 nan 8.190 nan 0.000 0.476 422 S N 0.879 116.402 115.700 -0.294 0.000 2.496 422 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 422 S C 1.751 176.276 174.600 -0.125 0.000 0.996 422 S CA 0.527 58.450 58.200 -0.462 0.000 0.927 422 S CB -0.322 62.709 63.200 -0.282 0.000 0.774 422 S HN 0.524 nan 8.310 nan 0.000 0.524 423 L N 0.532 121.729 121.223 -0.044 0.000 2.313 423 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 423 L C 1.034 177.901 176.870 -0.006 0.000 1.119 423 L CA 0.105 54.943 54.840 -0.003 0.000 0.809 423 L CB -1.326 40.742 42.059 0.016 0.000 0.933 423 L HN 0.277 nan 8.230 nan 0.000 0.449 424 L N 0.785 122.006 121.223 -0.004 0.000 2.341 424 L HA -0.177 4.163 4.340 -0.000 0.000 0.268 424 L C 0.673 177.538 176.870 -0.008 0.000 1.313 424 L CA 1.082 55.934 54.840 0.020 0.000 0.810 424 L CB -0.697 41.400 42.059 0.063 0.000 1.046 424 L HN 0.310 nan 8.230 nan 0.000 0.645 425 N N 0.094 118.781 118.700 -0.021 0.000 2.675 425 N HA 0.282 5.022 4.740 -0.000 0.000 0.254 425 N C -2.557 172.856 175.510 -0.162 0.000 1.224 425 N CA -0.992 52.000 53.050 -0.096 0.000 0.777 425 N CB 0.864 39.329 38.487 -0.037 0.000 1.256 425 N HN 0.334 nan 8.380 nan 0.000 0.531 426 P HA -0.007 nan 4.420 nan 0.000 0.265 426 P C -2.482 174.739 177.300 -0.130 0.000 1.167 426 P CA -0.390 62.397 63.100 -0.522 0.000 0.760 426 P CB -0.185 31.019 31.700 -0.826 0.000 0.783 427 P HA 0.036 nan 4.420 nan 0.000 0.272 427 P C 0.594 177.962 177.300 0.113 0.000 1.248 427 P CA 0.291 63.438 63.100 0.078 0.000 0.799 427 P CB 0.578 32.309 31.700 0.052 0.000 0.997 428 E N -1.463 118.799 120.200 0.103 0.000 2.288 428 E HA 0.045 4.395 4.350 -0.000 0.000 0.200 428 E C 0.279 176.992 176.600 0.189 0.000 0.880 428 E CA 0.336 56.803 56.400 0.112 0.000 0.971 428 E CB -0.444 29.278 29.700 0.037 0.000 0.954 428 E HN 0.514 nan 8.360 nan 0.000 0.489 429 T N -0.796 113.800 114.554 0.069 0.000 2.849 429 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 429 T C 0.859 175.435 174.700 -0.206 0.000 1.004 429 T CA -0.463 61.631 62.100 -0.010 0.000 1.021 429 T CB 1.464 70.330 68.868 -0.003 0.000 1.013 429 T HN 0.005 nan 8.240 nan 0.000 0.527 430 L N 0.150 121.185 121.223 -0.313 0.000 2.878 430 L HA 0.365 4.705 4.340 -0.000 0.000 0.253 430 L C 1.081 177.800 176.870 -0.253 0.000 1.135 430 L CA -0.093 54.447 54.840 -0.500 0.000 0.943 430 L CB 0.038 41.760 42.059 -0.562 0.000 1.307 430 L HN 0.819 nan 8.230 nan 0.000 0.545 431 N N 0.875 119.518 118.700 -0.095 0.000 2.818 431 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 431 N C -0.614 174.913 175.510 0.027 0.000 1.108 431 N CA 0.772 53.835 53.050 0.021 0.000 0.745 431 N CB -0.913 37.663 38.487 0.148 0.000 1.104 431 N HN 0.190 nan 8.380 nan 0.000 0.557 432 L N 0.000 121.210 121.223 -0.022 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 432 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502