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 2wih_1_D DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQXPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.361 177.300 0.102 0.000 1.155 176 P CA 0.000 63.180 63.100 0.134 0.000 0.800 176 P CB 0.000 31.828 31.700 0.214 0.000 0.726 177 D N -2.122 118.324 120.400 0.077 0.000 2.367 177 D HA 0.100 4.740 4.640 -0.000 0.000 0.207 177 D C 0.768 176.921 176.300 -0.246 0.000 1.034 177 D CA 0.532 54.456 54.000 -0.128 0.000 0.861 177 D CB 0.131 40.767 40.800 -0.273 0.000 0.943 177 D HN 0.303 nan 8.370 nan 0.000 0.515 178 Y N -1.253 119.094 120.300 0.079 0.000 2.458 178 Y HA 0.132 4.682 4.550 -0.000 0.000 0.256 178 Y C 1.764 177.724 175.900 0.100 0.000 1.159 178 Y CA -0.160 57.982 58.100 0.070 0.000 1.261 178 Y CB -0.252 38.232 38.460 0.039 0.000 1.119 178 Y HN 0.041 nan 8.280 nan 0.000 0.524 179 H N 2.070 121.233 119.070 0.156 0.000 2.337 179 H HA -0.319 4.237 4.556 -0.000 0.000 0.288 179 H C 1.927 177.343 175.328 0.147 0.000 1.117 179 H CA 2.703 58.830 56.048 0.132 0.000 1.205 179 H CB 0.149 29.966 29.762 0.091 0.000 1.353 179 H HN 0.582 nan 8.280 nan 0.000 0.480 180 E N -1.220 119.006 120.200 0.042 0.000 2.276 180 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 180 E C 1.595 178.246 176.600 0.085 0.000 0.983 180 E CA 0.719 57.120 56.400 0.002 0.000 0.861 180 E CB 0.088 29.837 29.700 0.081 0.000 0.817 180 E HN 0.407 nan 8.360 nan 0.000 0.485 181 D N 1.055 121.522 120.400 0.112 0.000 2.144 181 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 181 D C 1.856 178.245 176.300 0.149 0.000 0.984 181 D CA 1.049 55.132 54.000 0.138 0.000 0.834 181 D CB 0.045 40.960 40.800 0.192 0.000 0.955 181 D HN 0.329 nan 8.370 nan 0.000 0.465 182 I N -0.183 120.468 120.570 0.134 0.000 2.333 182 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 182 I C 2.447 178.616 176.117 0.087 0.000 1.106 182 I CA 0.612 61.983 61.300 0.119 0.000 1.411 182 I CB -0.275 37.773 38.000 0.080 0.000 1.082 182 I HN 0.141 nan 8.210 nan 0.000 0.420 183 H N 1.159 120.193 119.070 -0.059 0.000 2.352 183 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 183 H C 2.057 177.425 175.328 0.066 0.000 1.097 183 H CA 2.216 58.238 56.048 -0.045 0.000 1.311 183 H CB 0.093 29.794 29.762 -0.101 0.000 1.377 183 H HN 0.204 nan 8.280 nan 0.000 0.504 184 T N 0.353 114.963 114.554 0.093 0.000 2.746 184 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 184 T C 1.715 176.455 174.700 0.066 0.000 1.039 184 T CA 1.542 63.682 62.100 0.065 0.000 1.142 184 T CB -0.639 68.301 68.868 0.120 0.000 0.866 184 T HN 0.427 nan 8.240 nan 0.000 0.444 185 Y N 1.472 121.764 120.300 -0.014 0.000 2.263 185 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 185 Y C 1.936 177.823 175.900 -0.022 0.000 1.130 185 Y CA 0.698 58.792 58.100 -0.009 0.000 1.179 185 Y CB -0.480 37.979 38.460 -0.002 0.000 0.998 185 Y HN 0.128 nan 8.280 nan 0.000 0.532 186 L N -0.423 120.723 121.223 -0.128 0.000 2.083 186 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 186 L C 2.587 179.460 176.870 0.006 0.000 1.083 186 L CA 1.060 55.778 54.840 -0.203 0.000 0.752 186 L CB -0.474 41.315 42.059 -0.450 0.000 0.899 186 L HN 0.093 nan 8.230 nan 0.000 0.433 187 R N 0.358 120.868 120.500 0.018 0.000 2.096 187 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 187 R C 2.048 178.333 176.300 -0.026 0.000 1.127 187 R CA 1.182 57.299 56.100 0.027 0.000 0.968 187 R CB -0.443 29.797 30.300 -0.100 0.000 0.861 187 R HN 0.528 nan 8.270 nan 0.000 0.440 188 E N 0.017 120.168 120.200 -0.082 0.000 2.031 188 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 188 E C 1.974 178.489 176.600 -0.142 0.000 0.994 188 E CA 1.090 57.432 56.400 -0.097 0.000 0.800 188 E CB -0.068 29.573 29.700 -0.099 0.000 0.752 188 E HN 0.090 nan 8.360 nan 0.000 0.447 189 M N 0.861 120.294 119.600 -0.277 0.000 2.229 189 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 189 M C 2.116 178.363 176.300 -0.088 0.000 1.063 189 M CA 1.409 56.562 55.300 -0.244 0.000 1.114 189 M CB -0.923 31.439 32.600 -0.396 0.000 1.387 189 M HN 0.192 nan 8.290 nan 0.000 0.420 190 E N -0.273 119.917 120.200 -0.017 0.000 2.274 190 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 190 E C 1.698 178.313 176.600 0.024 0.000 0.996 190 E CA 0.961 57.392 56.400 0.051 0.000 0.840 190 E CB -0.374 29.416 29.700 0.150 0.000 0.772 190 E HN 0.271 nan 8.360 nan 0.000 0.491 191 V N 1.276 121.191 119.914 0.002 0.000 2.591 191 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 191 V C 2.099 178.192 176.094 -0.002 0.000 1.053 191 V CA 1.751 64.052 62.300 0.002 0.000 1.068 191 V CB -0.284 31.539 31.823 -0.001 0.000 0.689 191 V HN 0.232 nan 8.190 nan 0.000 0.462 192 K N -0.667 119.724 120.400 -0.014 0.000 2.076 192 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 192 K C 1.489 178.087 176.600 -0.004 0.000 1.051 192 K CA 1.198 57.478 56.287 -0.012 0.000 0.949 192 K CB -0.231 32.255 32.500 -0.023 0.000 0.726 192 K HN 0.336 nan 8.250 nan 0.000 0.443 193 C N 2.708 122.007 119.300 -0.002 0.000 2.269 193 C HA 0.170 4.630 4.460 -0.000 0.000 0.378 193 C C 0.467 175.475 174.990 0.029 0.000 1.319 193 C CA -0.675 58.350 59.018 0.011 0.000 1.721 193 C CB -1.806 25.942 27.740 0.012 0.000 1.998 193 C HN 0.211 nan 8.230 nan 0.000 0.582 194 K N 1.879 122.294 120.400 0.025 0.000 2.201 194 K HA 0.371 4.691 4.320 -0.000 0.000 0.278 194 K C -2.369 174.255 176.600 0.040 0.000 1.027 194 K CA -1.066 55.243 56.287 0.036 0.000 0.909 194 K CB 0.807 33.323 32.500 0.027 0.000 1.062 194 K HN 0.074 nan 8.250 nan 0.000 0.465 195 P HA 0.060 nan 4.420 nan 0.000 0.272 195 P C -1.199 176.160 177.300 0.099 0.000 1.230 195 P CA -0.302 62.847 63.100 0.081 0.000 0.788 195 P CB 0.470 32.255 31.700 0.141 0.000 0.949 196 K N 1.087 121.561 120.400 0.123 0.000 2.378 196 K HA 0.087 4.407 4.320 -0.000 0.000 0.288 196 K C 0.892 177.599 176.600 0.178 0.000 1.057 196 K CA -0.252 56.112 56.287 0.127 0.000 0.971 196 K CB 0.440 33.011 32.500 0.118 0.000 0.975 196 K HN 0.151 nan 8.250 nan 0.000 0.475 197 V N 2.260 122.213 119.914 0.065 0.000 2.720 197 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 197 V C 1.560 177.613 176.094 -0.069 0.000 1.082 197 V CA 2.091 64.391 62.300 -0.000 0.000 1.101 197 V CB -0.200 31.593 31.823 -0.050 0.000 0.693 197 V HN 0.999 nan 8.190 nan 0.000 0.479 198 G N -1.292 107.484 108.800 -0.039 0.000 3.805 198 G HA2 0.102 4.062 3.960 -0.000 0.000 0.290 198 G HA3 0.102 4.062 3.960 -0.000 0.000 0.290 198 G C 0.810 175.670 174.900 -0.065 0.000 1.077 198 G CA 0.129 45.176 45.100 -0.088 0.000 0.852 198 G HN 0.613 nan 8.290 nan 0.000 0.531 199 Y N -1.284 119.008 120.300 -0.015 0.000 2.421 199 Y HA 0.060 4.610 4.550 -0.000 0.000 0.292 199 Y C 2.181 178.077 175.900 -0.006 0.000 1.136 199 Y CA 0.930 59.023 58.100 -0.011 0.000 1.255 199 Y CB -0.249 38.207 38.460 -0.007 0.000 0.991 199 Y HN 0.198 nan 8.280 nan 0.000 0.552 200 M N 2.313 121.665 119.600 -0.413 0.000 2.175 200 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 200 M C 1.990 178.253 176.300 -0.061 0.000 1.063 200 M CA 1.823 56.971 55.300 -0.253 0.000 1.119 200 M CB -0.471 31.893 32.600 -0.393 0.000 1.377 200 M HN 0.454 nan 8.290 nan 0.000 0.415 201 K N -1.151 119.207 120.400 -0.071 0.000 2.366 201 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 201 K C 1.240 177.841 176.600 0.000 0.000 1.044 201 K CA 0.837 57.104 56.287 -0.033 0.000 0.973 201 K CB -0.367 32.107 32.500 -0.043 0.000 0.767 201 K HN 0.313 nan 8.250 nan 0.000 0.475 202 K N 0.995 121.410 120.400 0.025 0.000 2.487 202 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 202 K C 0.157 176.787 176.600 0.051 0.000 1.027 202 K CA 0.179 56.488 56.287 0.036 0.000 1.054 202 K CB 0.211 32.739 32.500 0.047 0.000 0.824 202 K HN 0.105 nan 8.250 nan 0.000 0.510 203 Q N 1.547 121.388 119.800 0.067 0.000 2.331 203 Q HA 0.102 4.442 4.340 -0.000 0.000 0.257 203 Q C -1.814 174.215 176.000 0.049 0.000 0.957 203 Q CA -2.033 53.818 55.803 0.080 0.000 0.923 203 Q CB 1.362 30.185 28.738 0.140 0.000 1.212 203 Q HN -0.120 nan 8.270 nan 0.000 0.443 204 P HA -0.066 nan 4.420 nan 0.000 0.221 204 P C -0.180 177.136 177.300 0.027 0.000 1.150 204 P CA 1.100 64.216 63.100 0.026 0.000 0.800 204 P CB 0.603 32.315 31.700 0.020 0.000 0.787 205 D N -1.151 119.271 120.400 0.037 0.000 2.480 205 D HA 0.132 4.772 4.640 -0.000 0.000 0.243 205 D C 1.001 177.326 176.300 0.041 0.000 1.120 205 D CA -0.144 53.877 54.000 0.035 0.000 0.835 205 D CB 0.483 41.304 40.800 0.036 0.000 1.204 205 D HN 0.142 nan 8.370 nan 0.000 0.513 206 I N -2.979 117.625 120.570 0.056 0.000 3.217 206 I HA 0.694 4.864 4.170 -0.000 0.000 0.308 206 I C -0.429 175.722 176.117 0.056 0.000 1.091 206 I CA -0.546 60.793 61.300 0.064 0.000 1.013 206 I CB 2.249 40.304 38.000 0.092 0.000 1.250 206 I HN -0.311 nan 8.210 nan 0.000 0.496 207 T N 0.263 114.850 114.554 0.055 0.000 2.853 207 T HA 0.266 4.616 4.350 -0.000 0.000 0.311 207 T C 0.234 174.951 174.700 0.029 0.000 1.307 207 T CA -0.514 61.603 62.100 0.028 0.000 1.019 207 T CB 1.836 70.717 68.868 0.022 0.000 1.264 207 T HN 0.757 nan 8.240 nan 0.000 0.497 208 N N 0.156 118.858 118.700 0.003 0.000 2.309 208 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 208 N C 1.683 177.218 175.510 0.042 0.000 1.018 208 N CA 0.880 53.935 53.050 0.010 0.000 0.876 208 N CB 0.146 38.623 38.487 -0.017 0.000 0.972 208 N HN 0.282 nan 8.380 nan 0.000 0.434 209 S N 0.618 116.339 115.700 0.035 0.000 2.387 209 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 209 S C 1.856 176.493 174.600 0.061 0.000 1.026 209 S CA 0.815 59.043 58.200 0.046 0.000 0.972 209 S CB -0.023 63.191 63.200 0.024 0.000 0.814 209 S HN 0.300 nan 8.310 nan 0.000 0.477 210 M N 0.782 120.415 119.600 0.055 0.000 2.229 210 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 210 M C 2.397 178.747 176.300 0.084 0.000 1.063 210 M CA 1.071 56.408 55.300 0.062 0.000 1.114 210 M CB -0.253 32.380 32.600 0.056 0.000 1.387 210 M HN 0.186 nan 8.290 nan 0.000 0.420 211 R N 0.614 121.170 120.500 0.094 0.000 2.090 211 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 211 R C 2.157 178.525 176.300 0.113 0.000 1.110 211 R CA 1.380 57.549 56.100 0.115 0.000 0.973 211 R CB -0.161 30.215 30.300 0.126 0.000 0.869 211 R HN 0.324 nan 8.270 nan 0.000 0.440 212 A N 1.276 124.161 122.820 0.109 0.000 1.877 212 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 212 A C 2.136 179.796 177.584 0.126 0.000 1.186 212 A CA 1.378 53.488 52.037 0.122 0.000 0.620 212 A CB -0.509 18.591 19.000 0.166 0.000 0.822 212 A HN 0.346 nan 8.150 nan 0.000 0.443 213 I N -0.808 119.835 120.570 0.122 0.000 2.208 213 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 213 I C 2.456 178.672 176.117 0.165 0.000 1.097 213 I CA 1.356 62.730 61.300 0.124 0.000 1.363 213 I CB -0.270 37.781 38.000 0.084 0.000 1.051 213 I HN 0.437 nan 8.210 nan 0.000 0.413 214 L N 0.370 121.688 121.223 0.160 0.000 2.017 214 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 214 L C 2.396 179.426 176.870 0.268 0.000 1.073 214 L CA 1.793 56.772 54.840 0.232 0.000 0.745 214 L CB -0.440 41.728 42.059 0.182 0.000 0.894 214 L HN -0.037 nan 8.230 nan 0.000 0.432 215 V N -0.020 119.990 119.914 0.160 0.000 2.343 215 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 215 V C 2.300 178.445 176.094 0.085 0.000 1.051 215 V CA 2.025 64.382 62.300 0.095 0.000 1.036 215 V CB -0.865 30.979 31.823 0.035 0.000 0.654 215 V HN 0.613 nan 8.190 nan 0.000 0.451 216 D N -1.273 119.192 120.400 0.108 0.000 2.144 216 D HA -0.271 4.369 4.640 -0.000 0.000 0.199 216 D C 1.890 178.280 176.300 0.149 0.000 0.984 216 D CA 1.438 55.495 54.000 0.095 0.000 0.834 216 D CB -0.199 40.661 40.800 0.101 0.000 0.955 216 D HN 0.559 nan 8.370 nan 0.000 0.465 217 W N 0.895 122.212 121.300 0.028 0.000 2.358 217 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 217 W C 1.620 178.160 176.519 0.035 0.000 1.208 217 W CA 1.131 58.496 57.345 0.033 0.000 1.274 217 W CB -0.414 29.073 29.460 0.046 0.000 1.138 217 W HN 0.028 nan 8.180 nan 0.000 0.515 218 L N -0.209 120.948 121.223 -0.110 0.000 2.083 218 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 218 L C 2.328 179.062 176.870 -0.226 0.000 1.083 218 L CA 1.262 55.916 54.840 -0.309 0.000 0.752 218 L CB -1.301 40.695 42.059 -0.105 0.000 0.899 218 L HN -0.158 nan 8.230 nan 0.000 0.433 219 V N 0.031 119.880 119.914 -0.110 0.000 2.332 219 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 219 V C 2.484 178.522 176.094 -0.094 0.000 1.055 219 V CA 2.129 64.389 62.300 -0.066 0.000 1.038 219 V CB -0.459 31.356 31.823 -0.013 0.000 0.651 219 V HN 0.519 nan 8.190 nan 0.000 0.450 220 E N -0.105 120.017 120.200 -0.130 0.000 2.072 220 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 220 E C 2.228 178.676 176.600 -0.252 0.000 0.985 220 E CA 1.450 57.770 56.400 -0.134 0.000 0.801 220 E CB -0.001 29.661 29.700 -0.064 0.000 0.750 220 E HN 0.408 nan 8.360 nan 0.000 0.452 221 V N 0.821 120.466 119.914 -0.448 0.000 2.332 221 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 221 V C 2.414 178.329 176.094 -0.297 0.000 1.055 221 V CA 1.949 63.947 62.300 -0.503 0.000 1.038 221 V CB -1.041 30.393 31.823 -0.648 0.000 0.651 221 V HN 0.526 nan 8.190 nan 0.000 0.450 222 G N -0.511 108.184 108.800 -0.175 0.000 2.469 222 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 222 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 222 G C 1.497 176.370 174.900 -0.046 0.000 1.136 222 G CA 0.822 45.888 45.100 -0.056 0.000 0.759 222 G HN 0.485 nan 8.290 nan 0.000 0.562 223 E N 0.455 120.609 120.200 -0.076 0.000 2.107 223 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 223 E C 2.574 179.124 176.600 -0.084 0.000 0.982 223 E CA 0.466 56.833 56.400 -0.056 0.000 0.809 223 E CB -0.217 29.457 29.700 -0.044 0.000 0.756 223 E HN 0.328 nan 8.360 nan 0.000 0.459 224 E N 0.128 120.220 120.200 -0.179 0.000 2.058 224 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 224 E C 1.696 178.221 176.600 -0.125 0.000 0.997 224 E CA 1.069 57.321 56.400 -0.245 0.000 0.801 224 E CB -0.318 29.076 29.700 -0.511 0.000 0.746 224 E HN 0.508 nan 8.360 nan 0.000 0.450 225 Y N -0.260 119.989 120.300 -0.084 0.000 2.468 225 Y HA 0.094 4.644 4.550 -0.000 0.000 0.268 225 Y C 0.195 176.057 175.900 -0.064 0.000 1.177 225 Y CA -0.623 57.421 58.100 -0.092 0.000 1.265 225 Y CB 0.587 38.949 38.460 -0.163 0.000 1.103 225 Y HN -0.165 nan 8.280 nan 0.000 0.522 226 K N 0.957 121.404 120.400 0.077 0.000 3.150 226 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 226 K C -0.981 175.641 176.600 0.036 0.000 1.028 226 K CA 0.412 56.719 56.287 0.034 0.000 0.753 226 K CB -1.950 30.561 32.500 0.018 0.000 1.288 226 K HN 0.368 nan 8.250 nan 0.000 0.473 227 L N 0.736 121.994 121.223 0.058 0.000 2.399 227 L HA 0.260 4.600 4.340 -0.000 0.000 0.266 227 L C 1.182 178.089 176.870 0.063 0.000 1.114 227 L CA -1.017 53.863 54.840 0.067 0.000 0.804 227 L CB 0.726 42.847 42.059 0.103 0.000 1.146 227 L HN 0.134 nan 8.230 nan 0.000 0.451 228 Q N 1.190 121.029 119.800 0.064 0.000 2.432 228 Q HA 0.016 4.356 4.340 -0.000 0.000 0.264 228 Q C 0.564 176.630 176.000 0.111 0.000 1.035 228 Q CA -0.010 55.841 55.803 0.080 0.000 0.908 228 Q CB 0.470 29.250 28.738 0.070 0.000 1.280 228 Q HN 0.469 nan 8.270 nan 0.000 0.455 229 N N 1.643 120.433 118.700 0.149 0.000 2.120 229 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 229 N C 1.416 177.063 175.510 0.228 0.000 1.024 229 N CA 1.160 54.333 53.050 0.205 0.000 0.852 229 N CB -0.031 38.608 38.487 0.254 0.000 1.003 229 N HN 0.570 nan 8.380 nan 0.000 0.424 230 E N 0.533 120.815 120.200 0.138 0.000 2.130 230 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 230 E C 1.469 178.131 176.600 0.104 0.000 0.998 230 E CA 1.629 58.085 56.400 0.093 0.000 0.806 230 E CB -0.467 29.273 29.700 0.066 0.000 0.738 230 E HN 0.308 nan 8.360 nan 0.000 0.459 231 T N 0.826 115.439 114.554 0.098 0.000 2.708 231 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 231 T C 1.680 176.385 174.700 0.008 0.000 1.037 231 T CA 1.193 63.332 62.100 0.064 0.000 1.146 231 T CB -0.429 68.492 68.868 0.089 0.000 0.865 231 T HN 0.167 nan 8.240 nan 0.000 0.435 232 L N 1.164 122.411 121.223 0.040 0.000 1.970 232 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 232 L C 2.394 179.216 176.870 -0.079 0.000 1.071 232 L CA 1.928 56.753 54.840 -0.024 0.000 0.751 232 L CB -0.953 41.100 42.059 -0.010 0.000 0.889 232 L HN 0.379 nan 8.230 nan 0.000 0.432 233 H N -0.620 118.405 119.070 -0.075 0.000 2.353 233 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 233 H C 2.339 177.555 175.328 -0.186 0.000 1.103 233 H CA 2.143 58.134 56.048 -0.095 0.000 1.293 233 H CB -0.152 29.576 29.762 -0.057 0.000 1.372 233 H HN 0.375 nan 8.280 nan 0.000 0.501 234 L N 0.101 121.241 121.223 -0.138 0.000 2.046 234 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 234 L C 2.981 179.307 176.870 -0.907 0.000 1.077 234 L CA 0.841 55.387 54.840 -0.490 0.000 0.747 234 L CB -0.464 41.320 42.059 -0.459 0.000 0.896 234 L HN 0.225 nan 8.230 nan 0.000 0.432 235 A N -0.348 122.133 122.820 -0.565 0.000 1.902 235 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 235 A C 2.316 179.745 177.584 -0.260 0.000 1.181 235 A CA 1.767 53.540 52.037 -0.439 0.000 0.623 235 A CB -0.790 18.093 19.000 -0.195 0.000 0.818 235 A HN 0.204 nan 8.150 nan 0.000 0.443 236 V N 1.331 121.134 119.914 -0.185 0.000 2.343 236 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 236 V C 2.539 178.609 176.094 -0.040 0.000 1.051 236 V CA 2.039 64.290 62.300 -0.081 0.000 1.036 236 V CB -1.006 30.767 31.823 -0.084 0.000 0.654 236 V HN 0.780 nan 8.190 nan 0.000 0.451 237 N N -0.014 118.632 118.700 -0.089 0.000 2.094 237 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 237 N C 1.935 177.526 175.510 0.135 0.000 1.023 237 N CA 2.038 55.093 53.050 0.008 0.000 0.857 237 N CB -0.203 38.272 38.487 -0.019 0.000 1.013 237 N HN 0.496 nan 8.380 nan 0.000 0.426 238 Y N 1.237 121.519 120.300 -0.029 0.000 2.200 238 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 238 Y C 2.523 178.417 175.900 -0.010 0.000 1.137 238 Y CA 0.130 58.206 58.100 -0.040 0.000 1.163 238 Y CB -0.842 37.567 38.460 -0.084 0.000 0.988 238 Y HN 0.043 nan 8.280 nan 0.000 0.518 239 I N -0.001 120.649 120.570 0.134 0.000 2.179 239 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 239 I C 2.027 178.192 176.117 0.081 0.000 1.088 239 I CA 1.621 62.974 61.300 0.088 0.000 1.357 239 I CB -0.353 37.685 38.000 0.063 0.000 1.051 239 I HN 0.084 nan 8.210 nan 0.000 0.409 240 D N 0.727 121.169 120.400 0.070 0.000 2.117 240 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 240 D C 2.365 178.588 176.300 -0.130 0.000 0.987 240 D CA 1.261 55.268 54.000 0.012 0.000 0.829 240 D CB -0.218 40.676 40.800 0.157 0.000 0.961 240 D HN 0.283 nan 8.370 nan 0.000 0.460 241 R N -0.569 119.929 120.500 -0.002 0.000 2.092 241 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 241 R C 2.228 178.493 176.300 -0.058 0.000 1.119 241 R CA 0.552 56.636 56.100 -0.027 0.000 0.970 241 R CB -0.341 29.979 30.300 0.033 0.000 0.864 241 R HN 0.169 nan 8.270 nan 0.000 0.440 242 F N 1.116 120.982 119.950 -0.140 0.000 2.146 242 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 242 F C 1.717 177.395 175.800 -0.203 0.000 1.096 242 F CA 1.292 59.208 58.000 -0.141 0.000 1.275 242 F CB 0.006 38.948 39.000 -0.096 0.000 1.008 242 F HN -0.108 nan 8.300 nan 0.000 0.480 243 L N -0.686 120.471 121.223 -0.110 0.000 2.362 243 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 243 L C 2.267 178.772 176.870 -0.607 0.000 1.134 243 L CA 0.785 55.424 54.840 -0.335 0.000 0.807 243 L CB -0.763 41.059 42.059 -0.396 0.000 0.927 243 L HN 0.081 nan 8.230 nan 0.000 0.447 244 S N -0.564 114.767 115.700 -0.616 0.000 2.474 244 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 244 S C 1.704 176.176 174.600 -0.213 0.000 0.997 244 S CA 1.363 59.330 58.200 -0.388 0.000 0.949 244 S CB 0.019 63.082 63.200 -0.228 0.000 0.766 244 S HN 0.642 nan 8.310 nan 0.000 0.517 245 S N -0.927 114.607 115.700 -0.277 0.000 2.817 245 S HA 0.420 4.890 4.470 -0.000 0.000 0.262 245 S C -0.017 174.406 174.600 -0.294 0.000 1.051 245 S CA -0.570 57.491 58.200 -0.233 0.000 1.185 245 S CB 0.317 63.392 63.200 -0.209 0.000 1.152 245 S HN 0.100 nan 8.310 nan 0.000 0.653 246 M N 2.206 121.571 119.600 -0.391 0.000 2.204 246 M HA 0.487 4.967 4.480 -0.000 0.000 0.293 246 M C -0.814 175.380 176.300 -0.177 0.000 0.994 246 M CA -0.271 54.806 55.300 -0.371 0.000 0.925 246 M CB 1.470 33.605 32.600 -0.775 0.000 1.577 246 M HN -0.015 nan 8.290 nan 0.000 0.439 247 S N 2.189 117.838 115.700 -0.084 0.000 2.533 247 S HA 0.509 4.979 4.470 -0.000 0.000 0.282 247 S C 0.037 174.653 174.600 0.028 0.000 1.304 247 S CA -0.468 57.725 58.200 -0.010 0.000 1.063 247 S CB 0.488 63.687 63.200 -0.002 0.000 0.881 247 S HN 0.481 nan 8.310 nan 0.000 0.493 248 V N 4.471 124.425 119.914 0.067 0.000 2.709 248 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 248 V C -0.439 175.701 176.094 0.076 0.000 1.062 248 V CA -0.956 61.401 62.300 0.094 0.000 0.901 248 V CB 1.752 33.663 31.823 0.147 0.000 1.003 248 V HN 0.578 nan 8.190 nan 0.000 0.425 249 L N 3.686 124.948 121.223 0.065 0.000 2.418 249 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 249 L C 1.792 178.699 176.870 0.062 0.000 1.143 249 L CA 0.341 55.215 54.840 0.056 0.000 0.809 249 L CB 0.305 42.392 42.059 0.048 0.000 1.124 249 L HN 0.567 nan 8.230 nan 0.000 0.456 250 R N 1.836 122.367 120.500 0.052 0.000 2.189 250 R HA -0.249 4.091 4.340 -0.000 0.000 0.252 250 R C 1.551 177.887 176.300 0.060 0.000 1.134 250 R CA 1.865 57.994 56.100 0.048 0.000 0.954 250 R CB -0.719 29.600 30.300 0.031 0.000 0.890 250 R HN 0.947 nan 8.270 nan 0.000 0.443 251 G N -0.019 108.820 108.800 0.065 0.000 2.848 251 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 251 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 251 G C 1.046 176.058 174.900 0.186 0.000 1.152 251 G CA 0.207 45.361 45.100 0.090 0.000 0.789 251 G HN 0.138 nan 8.290 nan 0.000 0.531 252 K N -0.343 120.138 120.400 0.134 0.000 2.373 252 K HA 0.243 4.563 4.320 -0.000 0.000 0.200 252 K C 1.815 178.438 176.600 0.038 0.000 1.054 252 K CA -0.427 55.915 56.287 0.091 0.000 1.065 252 K CB 0.216 32.741 32.500 0.043 0.000 0.886 252 K HN 0.263 nan 8.250 nan 0.000 0.546 253 L N 2.252 123.521 121.223 0.077 0.000 2.042 253 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 253 L C 2.407 179.308 176.870 0.053 0.000 1.076 253 L CA 1.994 56.874 54.840 0.065 0.000 0.749 253 L CB -0.352 41.755 42.059 0.079 0.000 0.893 253 L HN 0.230 nan 8.230 nan 0.000 0.432 254 Q N -1.350 118.506 119.800 0.094 0.000 2.167 254 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 254 Q C 2.187 178.218 176.000 0.051 0.000 0.970 254 Q CA 1.444 57.311 55.803 0.106 0.000 0.855 254 Q CB -0.179 28.601 28.738 0.070 0.000 0.911 254 Q HN 0.512 nan 8.270 nan 0.000 0.438 255 L N -0.020 121.032 121.223 -0.285 0.000 2.083 255 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 255 L C 1.999 178.674 176.870 -0.326 0.000 1.083 255 L CA 1.450 55.872 54.840 -0.697 0.000 0.752 255 L CB -0.559 40.868 42.059 -1.053 0.000 0.899 255 L HN 0.079 nan 8.230 nan 0.000 0.433 256 V N -0.024 119.746 119.914 -0.240 0.000 2.358 256 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 256 V C 2.617 178.607 176.094 -0.173 0.000 1.047 256 V CA 1.691 63.814 62.300 -0.294 0.000 1.035 256 V CB -1.548 30.104 31.823 -0.285 0.000 0.658 256 V HN 0.612 nan 8.190 nan 0.000 0.452 257 G N -0.400 108.389 108.800 -0.018 0.000 2.418 257 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 257 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 257 G C 1.699 176.661 174.900 0.104 0.000 1.158 257 G CA 1.550 46.709 45.100 0.098 0.000 0.771 257 G HN 0.469 nan 8.290 nan 0.000 0.545 258 T N 1.721 116.368 114.554 0.155 0.000 2.708 258 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 258 T C 2.830 177.452 174.700 -0.130 0.000 1.037 258 T CA 1.546 63.730 62.100 0.139 0.000 1.146 258 T CB -0.423 68.586 68.868 0.235 0.000 0.865 258 T HN 0.360 nan 8.240 nan 0.000 0.435 259 A N 1.389 124.115 122.820 -0.157 0.000 1.933 259 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 259 A C 2.611 180.073 177.584 -0.203 0.000 1.175 259 A CA 1.836 53.745 52.037 -0.213 0.000 0.628 259 A CB -1.027 17.837 19.000 -0.226 0.000 0.814 259 A HN 0.512 nan 8.150 nan 0.000 0.444 260 A N -1.190 121.541 122.820 -0.149 0.000 1.873 260 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 260 A C 2.145 179.689 177.584 -0.066 0.000 1.186 260 A CA 2.138 54.153 52.037 -0.038 0.000 0.616 260 A CB -0.471 18.518 19.000 -0.017 0.000 0.823 260 A HN 0.476 nan 8.150 nan 0.000 0.442 261 M N -0.694 118.812 119.600 -0.158 0.000 2.117 261 M HA -0.078 4.402 4.480 -0.000 0.000 0.262 261 M C 1.898 177.950 176.300 -0.414 0.000 1.065 261 M CA 1.487 56.667 55.300 -0.200 0.000 1.114 261 M CB -0.710 31.822 32.600 -0.114 0.000 1.361 261 M HN 0.384 nan 8.290 nan 0.000 0.408 262 L N -0.468 120.279 121.223 -0.794 0.000 2.046 262 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 262 L C 2.007 178.735 176.870 -0.237 0.000 1.077 262 L CA 1.830 56.181 54.840 -0.815 0.000 0.747 262 L CB -0.657 40.972 42.059 -0.716 0.000 0.896 262 L HN 0.386 nan 8.230 nan 0.000 0.432 263 L N -0.787 120.367 121.223 -0.116 0.000 2.027 263 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 263 L C 2.702 179.696 176.870 0.207 0.000 1.074 263 L CA 1.120 55.982 54.840 0.038 0.000 0.745 263 L CB -0.904 41.157 42.059 0.003 0.000 0.898 263 L HN 0.352 nan 8.230 nan 0.000 0.433 264 A N -0.612 122.351 122.820 0.238 0.000 1.940 264 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 264 A C 2.498 180.200 177.584 0.197 0.000 1.176 264 A CA 2.271 54.422 52.037 0.191 0.000 0.631 264 A CB -0.647 18.309 19.000 -0.074 0.000 0.814 264 A HN 0.397 nan 8.150 nan 0.000 0.446 265 S N -0.323 115.458 115.700 0.135 0.000 2.355 265 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 265 S C 1.932 176.631 174.600 0.165 0.000 1.031 265 S CA 1.542 59.844 58.200 0.169 0.000 0.993 265 S CB -0.236 63.114 63.200 0.249 0.000 0.859 265 S HN 0.641 nan 8.310 nan 0.000 0.453 266 K N 0.080 120.571 120.400 0.152 0.000 2.147 266 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 266 K C 1.817 178.510 176.600 0.156 0.000 1.049 266 K CA 1.184 57.553 56.287 0.136 0.000 0.936 266 K CB -0.238 32.329 32.500 0.112 0.000 0.722 266 K HN 0.373 nan 8.250 nan 0.000 0.446 267 F N 1.575 121.574 119.950 0.082 0.000 2.187 267 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 267 F C 2.256 178.099 175.800 0.072 0.000 1.091 267 F CA 1.322 59.374 58.000 0.086 0.000 1.308 267 F CB 0.281 39.359 39.000 0.131 0.000 1.030 267 F HN -0.096 nan 8.300 nan 0.000 0.487 268 E N 0.047 120.394 120.200 0.244 0.000 2.290 268 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 268 E C 0.257 176.889 176.600 0.052 0.000 0.948 268 E CA 0.164 56.657 56.400 0.156 0.000 0.895 268 E CB -0.074 29.779 29.700 0.255 0.000 0.865 268 E HN 0.151 nan 8.360 nan 0.000 0.486 269 E N 0.784 121.022 120.200 0.064 0.000 2.354 269 E HA 0.066 4.416 4.350 -0.000 0.000 0.269 269 E C 1.345 177.940 176.600 -0.008 0.000 1.036 269 E CA -0.072 56.340 56.400 0.019 0.000 0.876 269 E CB 1.015 30.737 29.700 0.037 0.000 1.009 269 E HN 0.226 nan 8.360 nan 0.000 0.416 270 I N 1.715 122.246 120.570 -0.065 0.000 2.118 270 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 270 I C 0.584 176.756 176.117 0.091 0.000 1.070 270 I CA 1.551 62.827 61.300 -0.040 0.000 1.327 270 I CB -0.167 37.757 38.000 -0.127 0.000 1.034 270 I HN 0.466 nan 8.210 nan 0.000 0.405 271 Y N 0.216 120.521 120.300 0.007 0.000 2.329 271 Y HA 0.598 5.148 4.550 -0.000 0.000 0.328 271 Y C -2.738 173.172 175.900 0.016 0.000 0.992 271 Y CA -3.400 54.705 58.100 0.008 0.000 1.151 271 Y CB -0.269 38.190 38.460 -0.002 0.000 1.150 271 Y HN -0.136 nan 8.280 nan 0.000 0.450 272 P HA 0.205 nan 4.420 nan 0.000 0.275 272 P C -2.476 174.893 177.300 0.116 0.000 1.228 272 P CA -1.192 61.992 63.100 0.140 0.000 0.786 272 P CB 0.731 32.529 31.700 0.163 0.000 0.927 273 P HA 0.064 nan 4.420 nan 0.000 0.268 273 P C -0.088 177.228 177.300 0.026 0.000 1.208 273 P CA 0.189 63.210 63.100 -0.132 0.000 0.777 273 P CB 0.606 31.948 31.700 -0.597 0.000 0.875 274 E N 0.023 120.196 120.200 -0.045 0.000 2.369 274 E HA 0.097 4.447 4.350 -0.000 0.000 0.255 274 E C 1.279 177.925 176.600 0.077 0.000 1.172 274 E CA -0.943 55.469 56.400 0.019 0.000 0.932 274 E CB 0.125 29.808 29.700 -0.029 0.000 1.040 274 E HN 0.048 nan 8.360 nan 0.000 0.454 275 V N 0.831 120.795 119.914 0.085 0.000 2.407 275 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 275 V C 2.169 178.258 176.094 -0.008 0.000 1.055 275 V CA 2.235 64.602 62.300 0.112 0.000 1.049 275 V CB -1.135 30.718 31.823 0.051 0.000 0.662 275 V HN 0.841 nan 8.190 nan 0.000 0.455 276 A N 0.068 122.800 122.820 -0.145 0.000 1.917 276 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 276 A C 2.224 179.317 177.584 -0.818 0.000 1.182 276 A CA 2.248 54.032 52.037 -0.422 0.000 0.633 276 A CB -0.475 18.317 19.000 -0.346 0.000 0.819 276 A HN 0.670 nan 8.150 nan 0.000 0.448 277 E N -1.571 118.337 120.200 -0.487 0.000 2.112 277 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 277 E C 1.634 178.140 176.600 -0.157 0.000 0.979 277 E CA 0.888 57.057 56.400 -0.385 0.000 0.814 277 E CB -0.236 29.152 29.700 -0.520 0.000 0.762 277 E HN 0.695 nan 8.360 nan 0.000 0.460 278 F N 0.603 120.552 119.950 -0.002 0.000 2.234 278 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 278 F C 2.238 178.141 175.800 0.171 0.000 1.087 278 F CA 0.628 58.721 58.000 0.155 0.000 1.340 278 F CB -0.275 38.784 39.000 0.098 0.000 1.031 278 F HN -0.135 nan 8.300 nan 0.000 0.500 279 V N -1.194 118.830 119.914 0.184 0.000 2.515 279 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 279 V C 1.975 178.217 176.094 0.247 0.000 1.058 279 V CA 1.547 63.948 62.300 0.169 0.000 1.064 279 V CB -0.956 30.889 31.823 0.037 0.000 0.675 279 V HN 0.386 nan 8.190 nan 0.000 0.461 280 Y N 0.439 120.860 120.300 0.202 0.000 2.181 280 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 280 Y C 2.285 178.304 175.900 0.199 0.000 1.146 280 Y CA 1.264 59.467 58.100 0.172 0.000 1.164 280 Y CB -0.267 38.288 38.460 0.157 0.000 0.982 280 Y HN 0.384 nan 8.280 nan 0.000 0.515 281 I N -1.813 119.013 120.570 0.427 0.000 3.428 281 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 281 I C 1.862 178.289 176.117 0.517 0.000 1.287 281 I CA 1.039 62.567 61.300 0.380 0.000 1.396 281 I CB -1.297 36.843 38.000 0.233 0.000 1.062 281 I HN 0.028 nan 8.210 nan 0.000 0.471 282 T N -3.190 111.642 114.554 0.464 0.000 3.148 282 T HA 0.018 4.368 4.350 -0.000 0.000 0.253 282 T C 0.645 175.407 174.700 0.103 0.000 1.134 282 T CA 0.230 62.497 62.100 0.279 0.000 1.051 282 T CB -0.659 68.409 68.868 0.334 0.000 0.959 282 T HN 0.426 nan 8.240 nan 0.000 0.525 283 D N 1.962 122.462 120.400 0.166 0.000 2.746 283 D HA -0.148 4.491 4.640 -0.000 0.000 0.236 283 D C -0.364 175.973 176.300 0.061 0.000 1.129 283 D CA 1.066 55.125 54.000 0.098 0.000 0.691 283 D CB -1.837 38.984 40.800 0.035 0.000 1.077 283 D HN 0.669 nan 8.370 nan 0.000 0.432 284 D N -1.971 118.496 120.400 0.111 0.000 2.792 284 D HA -0.231 4.409 4.640 -0.000 0.000 0.231 284 D C 1.190 177.480 176.300 -0.015 0.000 1.160 284 D CA 1.432 55.483 54.000 0.085 0.000 0.697 284 D CB -1.127 39.732 40.800 0.098 0.000 1.070 284 D HN 0.431 nan 8.370 nan 0.000 0.426 285 T N -2.160 112.320 114.554 -0.123 0.000 2.821 285 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 285 T C 0.447 174.914 174.700 -0.388 0.000 1.046 285 T CA 1.198 63.093 62.100 -0.342 0.000 1.139 285 T CB 0.091 68.604 68.868 -0.593 0.000 0.871 285 T HN 0.318 nan 8.240 nan 0.000 0.454 286 Y N 0.424 120.747 120.300 0.038 0.000 2.587 286 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 286 Y C 0.654 176.585 175.900 0.051 0.000 1.065 286 Y CA -1.298 56.825 58.100 0.038 0.000 1.126 286 Y CB 1.187 39.670 38.460 0.039 0.000 1.279 286 Y HN -0.195 nan 8.280 nan 0.000 0.489 287 T N 0.634 115.324 114.554 0.226 0.000 2.922 287 T HA 0.163 4.513 4.350 -0.000 0.000 0.285 287 T C 1.139 175.903 174.700 0.107 0.000 1.005 287 T CA -0.747 61.433 62.100 0.133 0.000 1.061 287 T CB 1.273 70.198 68.868 0.096 0.000 1.007 287 T HN 0.628 nan 8.240 nan 0.000 0.502 288 K N 1.696 122.142 120.400 0.076 0.000 2.044 288 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 288 K C 2.180 178.803 176.600 0.039 0.000 1.049 288 K CA 1.617 57.934 56.287 0.050 0.000 0.927 288 K CB -0.011 32.507 32.500 0.030 0.000 0.713 288 K HN 0.477 nan 8.250 nan 0.000 0.443 289 K N 0.398 120.822 120.400 0.039 0.000 2.057 289 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 289 K C 2.205 178.816 176.600 0.018 0.000 1.049 289 K CA 1.783 58.087 56.287 0.028 0.000 0.931 289 K CB -0.050 32.467 32.500 0.028 0.000 0.714 289 K HN 0.239 nan 8.250 nan 0.000 0.440 290 Q N 0.036 119.852 119.800 0.027 0.000 2.061 290 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 290 Q C 2.087 178.062 176.000 -0.042 0.000 0.984 290 Q CA 1.855 57.659 55.803 0.001 0.000 0.846 290 Q CB 0.045 28.804 28.738 0.035 0.000 0.902 290 Q HN 0.184 nan 8.270 nan 0.000 0.421 291 V N 0.455 120.355 119.914 -0.023 0.000 2.343 291 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 291 V C 2.077 178.141 176.094 -0.050 0.000 1.051 291 V CA 1.170 63.438 62.300 -0.053 0.000 1.036 291 V CB -0.367 31.459 31.823 0.005 0.000 0.654 291 V HN 0.312 nan 8.190 nan 0.000 0.451 292 L N -0.319 120.895 121.223 -0.015 0.000 2.093 292 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 292 L C 2.541 179.419 176.870 0.014 0.000 1.085 292 L CA 1.734 56.574 54.840 -0.000 0.000 0.755 292 L CB -0.952 41.119 42.059 0.019 0.000 0.904 292 L HN 0.246 nan 8.230 nan 0.000 0.435 293 R N -1.649 118.852 120.500 0.001 0.000 2.075 293 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 293 R C 2.126 178.418 176.300 -0.012 0.000 1.126 293 R CA 1.525 57.622 56.100 -0.005 0.000 0.963 293 R CB -0.443 29.837 30.300 -0.033 0.000 0.858 293 R HN 0.229 nan 8.270 nan 0.000 0.435 294 M N 1.415 120.979 119.600 -0.061 0.000 2.213 294 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 294 M C 1.930 178.159 176.300 -0.118 0.000 1.062 294 M CA 1.667 56.900 55.300 -0.111 0.000 1.105 294 M CB -0.220 32.266 32.600 -0.190 0.000 1.385 294 M HN 0.082 nan 8.290 nan 0.000 0.417 295 E N -1.411 118.734 120.200 -0.091 0.000 2.051 295 E HA -0.303 4.047 4.350 -0.000 0.000 0.192 295 E C 2.059 178.612 176.600 -0.079 0.000 0.991 295 E CA 1.693 58.027 56.400 -0.110 0.000 0.799 295 E CB -0.408 29.241 29.700 -0.086 0.000 0.748 295 E HN 0.810 nan 8.360 nan 0.000 0.449 296 H N -0.339 118.668 119.070 -0.106 0.000 2.319 296 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 296 H C 2.235 177.508 175.328 -0.092 0.000 1.092 296 H CA 1.650 57.648 56.048 -0.084 0.000 1.302 296 H CB -0.009 29.735 29.762 -0.029 0.000 1.373 296 H HN 0.218 nan 8.280 nan 0.000 0.497 297 L N 0.211 121.530 121.223 0.160 0.000 2.046 297 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 297 L C 2.255 179.205 176.870 0.133 0.000 1.077 297 L CA 1.203 56.129 54.840 0.145 0.000 0.747 297 L CB -0.567 41.566 42.059 0.123 0.000 0.896 297 L HN 0.246 nan 8.230 nan 0.000 0.432 298 V N -0.563 119.340 119.914 -0.018 0.000 2.427 298 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 298 V C 2.530 178.532 176.094 -0.153 0.000 1.051 298 V CA 1.735 63.992 62.300 -0.073 0.000 1.048 298 V CB -0.507 31.136 31.823 -0.299 0.000 0.666 298 V HN 0.414 nan 8.190 nan 0.000 0.456 299 L N -0.260 120.776 121.223 -0.312 0.000 2.056 299 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 299 L C 2.598 179.177 176.870 -0.485 0.000 1.078 299 L CA 1.785 56.234 54.840 -0.652 0.000 0.749 299 L CB -0.563 40.848 42.059 -1.081 0.000 0.901 299 L HN 0.294 nan 8.230 nan 0.000 0.433 300 K N 0.143 120.424 120.400 -0.199 0.000 2.009 300 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 300 K C 2.006 178.597 176.600 -0.015 0.000 1.049 300 K CA 1.695 57.971 56.287 -0.018 0.000 0.929 300 K CB -0.066 32.496 32.500 0.104 0.000 0.714 300 K HN 0.063 nan 8.250 nan 0.000 0.440 301 V N 1.635 121.554 119.914 0.008 0.000 2.407 301 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 301 V C 2.017 178.089 176.094 -0.036 0.000 1.055 301 V CA 1.425 63.716 62.300 -0.015 0.000 1.049 301 V CB -0.247 31.569 31.823 -0.012 0.000 0.662 301 V HN 0.341 nan 8.190 nan 0.000 0.455 302 L N 0.702 121.890 121.223 -0.059 0.000 2.591 302 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 302 L C 1.304 178.125 176.870 -0.082 0.000 1.133 302 L CA 0.711 55.493 54.840 -0.097 0.000 0.880 302 L CB -0.969 40.976 42.059 -0.189 0.000 1.033 302 L HN 0.661 nan 8.230 nan 0.000 0.450 303 T N -3.348 111.181 114.554 -0.042 0.000 3.708 303 T HA -0.334 4.016 4.350 -0.000 0.000 0.375 303 T C 0.415 175.220 174.700 0.175 0.000 0.763 303 T CA 0.666 62.814 62.100 0.081 0.000 1.915 303 T CB -2.666 66.244 68.868 0.070 0.000 1.783 303 T HN 0.381 nan 8.240 nan 0.000 0.734 304 F N -1.274 118.623 119.950 -0.088 0.000 3.021 304 F HA -0.172 4.355 4.527 -0.000 0.000 0.294 304 F C 0.624 176.363 175.800 -0.102 0.000 0.761 304 F CA 1.330 59.272 58.000 -0.098 0.000 1.102 304 F CB -1.436 37.527 39.000 -0.061 0.000 1.380 304 F HN 0.516 nan 8.300 nan 0.000 0.387 305 D N 1.835 122.229 120.400 -0.011 0.000 2.517 305 D HA 0.307 4.947 4.640 -0.000 0.000 0.220 305 D C 1.224 177.431 176.300 -0.155 0.000 1.158 305 D CA -0.029 53.951 54.000 -0.033 0.000 0.992 305 D CB 0.326 41.117 40.800 -0.016 0.000 1.058 305 D HN 0.335 nan 8.370 nan 0.000 0.516 306 L N 0.360 121.462 121.223 -0.200 0.000 2.556 306 L HA 0.170 4.510 4.340 -0.000 0.000 0.226 306 L C 1.500 178.089 176.870 -0.469 0.000 1.089 306 L CA 0.092 54.681 54.840 -0.419 0.000 0.864 306 L CB 0.240 42.024 42.059 -0.458 0.000 1.067 306 L HN 0.155 nan 8.230 nan 0.000 0.477 307 A N 1.471 124.082 122.820 -0.348 0.000 3.051 307 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 307 A C 0.732 178.258 177.584 -0.097 0.000 1.785 307 A CA -0.096 51.773 52.037 -0.279 0.000 1.420 307 A CB -0.840 18.251 19.000 0.152 0.000 1.063 307 A HN 0.221 nan 8.150 nan 0.000 0.630 308 A N 1.894 124.656 122.820 -0.096 0.000 2.340 308 A HA 0.655 4.975 4.320 -0.000 0.000 0.268 308 A C -2.486 175.084 177.584 -0.022 0.000 1.100 308 A CA -1.529 50.498 52.037 -0.017 0.000 0.803 308 A CB 0.027 19.061 19.000 0.056 0.000 1.043 308 A HN 0.430 nan 8.150 nan 0.000 0.488 309 P HA 0.310 nan 4.420 nan 0.000 0.271 309 P C -0.117 177.212 177.300 0.049 0.000 1.218 309 P CA 0.213 63.306 63.100 -0.011 0.000 0.780 309 P CB 0.896 32.628 31.700 0.052 0.000 0.901 310 T N -2.480 112.093 114.554 0.033 0.000 2.896 310 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 310 T C 0.902 175.652 174.700 0.085 0.000 1.108 310 T CA -0.748 61.384 62.100 0.052 0.000 1.004 310 T CB 0.634 69.478 68.868 -0.040 0.000 1.159 310 T HN -0.046 nan 8.240 nan 0.000 0.499 311 V N 1.615 121.575 119.914 0.076 0.000 2.324 311 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 311 V C 2.763 178.770 176.094 -0.145 0.000 1.060 311 V CA 2.547 64.863 62.300 0.028 0.000 1.042 311 V CB -1.220 30.637 31.823 0.055 0.000 0.650 311 V HN 0.978 nan 8.190 nan 0.000 0.450 312 N N -0.136 118.313 118.700 -0.418 0.000 2.084 312 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 312 N C 1.930 177.292 175.510 -0.246 0.000 1.030 312 N CA 1.713 54.509 53.050 -0.423 0.000 0.849 312 N CB -0.171 37.963 38.487 -0.587 0.000 1.012 312 N HN 0.587 nan 8.380 nan 0.000 0.423 313 Q N -1.231 118.433 119.800 -0.228 0.000 2.050 313 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 313 Q C 1.692 177.471 176.000 -0.369 0.000 0.980 313 Q CA 1.358 57.003 55.803 -0.264 0.000 0.840 313 Q CB -0.209 28.342 28.738 -0.313 0.000 0.898 313 Q HN 0.397 nan 8.270 nan 0.000 0.424 314 F N 0.599 120.361 119.950 -0.314 0.000 2.186 314 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 314 F C 2.020 177.272 175.800 -0.913 0.000 1.090 314 F CA 0.928 58.590 58.000 -0.563 0.000 1.307 314 F CB -0.262 38.435 39.000 -0.504 0.000 1.019 314 F HN 0.033 nan 8.300 nan 0.000 0.489 315 L N -0.751 120.191 121.223 -0.469 0.000 2.042 315 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 315 L C 2.352 178.755 176.870 -0.778 0.000 1.076 315 L CA 1.711 56.187 54.840 -0.606 0.000 0.749 315 L CB -0.947 40.853 42.059 -0.431 0.000 0.893 315 L HN 0.156 nan 8.230 nan 0.000 0.432 316 T N -1.306 113.012 114.554 -0.393 0.000 2.777 316 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 316 T C 1.886 176.578 174.700 -0.014 0.000 1.040 316 T CA 0.963 62.994 62.100 -0.115 0.000 1.141 316 T CB -0.088 68.774 68.868 -0.009 0.000 0.868 316 T HN 0.308 nan 8.240 nan 0.000 0.444 317 Q N 0.192 119.948 119.800 -0.073 0.000 2.084 317 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 317 Q C 2.117 178.266 176.000 0.249 0.000 0.978 317 Q CA 1.330 57.198 55.803 0.108 0.000 0.844 317 Q CB -0.518 28.244 28.738 0.040 0.000 0.898 317 Q HN 0.592 nan 8.270 nan 0.000 0.426 318 Y N -0.530 119.732 120.300 -0.064 0.000 2.293 318 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 318 Y C 2.096 177.955 175.900 -0.069 0.000 1.137 318 Y CA -0.068 57.891 58.100 -0.235 0.000 1.202 318 Y CB -0.737 37.477 38.460 -0.411 0.000 0.990 318 Y HN 0.035 nan 8.280 nan 0.000 0.537 319 F N -0.203 119.906 119.950 0.265 0.000 2.269 319 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 319 F C 1.875 177.807 175.800 0.220 0.000 1.082 319 F CA 0.457 58.642 58.000 0.308 0.000 1.360 319 F CB -1.293 37.877 39.000 0.283 0.000 1.041 319 F HN -0.005 nan 8.300 nan 0.000 0.512 320 L N -0.750 120.699 121.223 0.376 0.000 2.749 320 L HA -0.119 4.221 4.340 -0.000 0.000 0.245 320 L C 0.803 177.708 176.870 0.058 0.000 1.156 320 L CA 0.759 55.713 54.840 0.190 0.000 0.890 320 L CB -0.751 41.386 42.059 0.130 0.000 1.036 320 L HN 0.251 nan 8.230 nan 0.000 0.441 321 H N -0.874 118.233 119.070 0.062 0.000 2.549 321 H HA 0.249 4.805 4.556 -0.000 0.000 0.253 321 H C 0.056 175.415 175.328 0.052 0.000 1.170 321 H CA -0.131 55.902 56.048 -0.025 0.000 0.943 321 H CB 1.005 30.668 29.762 -0.165 0.000 1.849 321 H HN 0.382 nan 8.280 nan 0.000 0.603 325 A N 2.532 125.365 122.820 0.021 0.000 2.515 325 A HA 0.406 4.726 4.320 -0.000 0.000 0.263 325 A C 0.183 177.744 177.584 -0.039 0.000 1.096 325 A CA 0.234 52.274 52.037 0.005 0.000 0.769 325 A CB -0.128 18.875 19.000 0.006 0.000 1.040 325 A HN 0.496 nan 8.150 nan 0.000 0.505 326 N N 2.182 120.838 118.700 -0.075 0.000 2.354 326 N HA 0.187 4.927 4.740 -0.000 0.000 0.287 326 N C 0.431 175.838 175.510 -0.171 0.000 1.016 326 N CA -0.549 52.434 53.050 -0.112 0.000 0.871 326 N CB 1.596 40.023 38.487 -0.101 0.000 1.299 326 N HN 0.437 nan 8.380 nan 0.000 0.482 327 C N 2.695 121.875 119.300 -0.200 0.000 2.450 327 C HA 0.076 4.536 4.460 -0.000 0.000 0.279 327 C C 2.290 177.099 174.990 -0.303 0.000 1.335 327 C CA 0.418 59.296 59.018 -0.235 0.000 1.749 327 C CB -0.286 27.297 27.740 -0.262 0.000 1.963 327 C HN 0.707 nan 8.230 nan 0.000 0.501 328 K N 0.531 120.712 120.400 -0.366 0.000 2.097 328 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 328 K C 1.927 178.481 176.600 -0.077 0.000 1.050 328 K CA 1.033 57.195 56.287 -0.208 0.000 0.938 328 K CB -0.386 32.011 32.500 -0.170 0.000 0.718 328 K HN 0.348 nan 8.250 nan 0.000 0.442 329 V N 2.193 122.034 119.914 -0.121 0.000 2.287 329 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 329 V C 2.109 178.145 176.094 -0.096 0.000 1.053 329 V CA 1.814 64.043 62.300 -0.119 0.000 1.027 329 V CB -0.422 31.297 31.823 -0.175 0.000 0.646 329 V HN 0.356 nan 8.190 nan 0.000 0.447 330 E N -0.173 119.898 120.200 -0.214 0.000 2.077 330 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 330 E C 2.436 179.113 176.600 0.128 0.000 0.989 330 E CA 1.559 57.767 56.400 -0.320 0.000 0.800 330 E CB -0.223 29.120 29.700 -0.595 0.000 0.746 330 E HN 0.505 nan 8.360 nan 0.000 0.452 331 S N 1.060 116.879 115.700 0.199 0.000 2.368 331 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 331 S C 1.912 176.671 174.600 0.265 0.000 1.029 331 S CA 0.680 59.117 58.200 0.395 0.000 0.988 331 S CB -0.176 63.363 63.200 0.564 0.000 0.838 331 S HN 0.132 nan 8.310 nan 0.000 0.462 332 L N 1.815 123.130 121.223 0.153 0.000 2.141 332 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 332 L C 2.239 179.143 176.870 0.057 0.000 1.094 332 L CA 1.678 56.566 54.840 0.080 0.000 0.763 332 L CB -0.976 41.107 42.059 0.040 0.000 0.908 332 L HN 0.233 nan 8.230 nan 0.000 0.437 333 A N -0.902 121.993 122.820 0.125 0.000 1.898 333 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 333 A C 2.218 179.885 177.584 0.139 0.000 1.181 333 A CA 1.845 53.990 52.037 0.180 0.000 0.620 333 A CB -0.476 18.792 19.000 0.447 0.000 0.819 333 A HN 0.445 nan 8.150 nan 0.000 0.442 334 M N -1.688 118.032 119.600 0.200 0.000 2.117 334 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 334 M C 2.140 178.329 176.300 -0.184 0.000 1.065 334 M CA 1.331 56.710 55.300 0.131 0.000 1.114 334 M CB -1.121 31.661 32.600 0.304 0.000 1.361 334 M HN 0.575 nan 8.290 nan 0.000 0.408 335 F N 1.489 121.038 119.950 -0.669 0.000 2.102 335 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 335 F C 2.024 177.464 175.800 -0.599 0.000 1.105 335 F CA 1.551 58.860 58.000 -1.150 0.000 1.239 335 F CB -0.588 37.812 39.000 -0.999 0.000 0.991 335 F HN -0.003 nan 8.300 nan 0.000 0.474 336 L N -0.038 120.854 121.223 -0.552 0.000 2.017 336 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 336 L C 2.837 179.438 176.870 -0.449 0.000 1.073 336 L CA 1.361 55.850 54.840 -0.585 0.000 0.745 336 L CB -1.706 40.131 42.059 -0.370 0.000 0.894 336 L HN 0.342 nan 8.230 nan 0.000 0.432 337 G N -0.636 108.007 108.800 -0.262 0.000 2.450 337 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 337 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 337 G C 1.516 176.316 174.900 -0.166 0.000 1.130 337 G CA 0.832 45.845 45.100 -0.145 0.000 0.760 337 G HN 0.417 nan 8.290 nan 0.000 0.557 338 E N -0.357 119.694 120.200 -0.249 0.000 2.122 338 E HA 0.106 4.456 4.350 -0.000 0.000 0.190 338 E C 2.530 178.897 176.600 -0.388 0.000 0.977 338 E CA -0.078 56.157 56.400 -0.275 0.000 0.820 338 E CB -0.108 29.475 29.700 -0.195 0.000 0.770 338 E HN 0.401 nan 8.360 nan 0.000 0.462 339 L N 0.900 121.793 121.223 -0.550 0.000 2.127 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 339 L C 2.633 179.248 176.870 -0.426 0.000 1.089 339 L CA 1.417 55.944 54.840 -0.521 0.000 0.757 339 L CB -0.541 41.128 42.059 -0.650 0.000 0.899 339 L HN 0.244 nan 8.230 nan 0.000 0.434 340 S N -0.139 115.236 115.700 -0.543 0.000 2.453 340 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 340 S C 1.876 176.275 174.600 -0.335 0.000 1.005 340 S CA 0.549 58.270 58.200 -0.798 0.000 0.949 340 S CB -0.448 62.135 63.200 -1.028 0.000 0.774 340 S HN 0.416 nan 8.310 nan 0.000 0.510 341 L N 0.635 121.701 121.223 -0.261 0.000 2.265 341 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 341 L C 2.298 179.125 176.870 -0.071 0.000 1.117 341 L CA 0.619 55.361 54.840 -0.163 0.000 0.782 341 L CB -0.548 41.350 42.059 -0.268 0.000 0.914 341 L HN 0.334 nan 8.230 nan 0.000 0.441 342 I N -0.647 119.871 120.570 -0.085 0.000 2.353 342 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 342 I C 0.345 176.508 176.117 0.077 0.000 1.119 342 I CA 1.149 62.429 61.300 -0.032 0.000 1.417 342 I CB -0.527 37.386 38.000 -0.145 0.000 1.078 342 I HN 0.184 nan 8.210 nan 0.000 0.421 343 D N 1.244 121.733 120.400 0.148 0.000 2.472 343 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 343 D C 1.168 177.575 176.300 0.178 0.000 1.088 343 D CA -0.022 54.096 54.000 0.197 0.000 0.882 343 D CB 1.922 42.880 40.800 0.264 0.000 1.037 343 D HN -0.018 nan 8.370 nan 0.000 0.520 344 A N 2.439 125.316 122.820 0.094 0.000 1.948 344 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 344 A C 1.037 178.615 177.584 -0.010 0.000 1.177 344 A CA 1.285 53.349 52.037 0.044 0.000 0.636 344 A CB -0.017 18.962 19.000 -0.035 0.000 0.815 344 A HN 0.418 nan 8.150 nan 0.000 0.449 345 D N -1.482 118.894 120.400 -0.039 0.000 2.280 345 D HA 0.369 5.009 4.640 -0.000 0.000 0.236 345 D C -1.804 174.419 176.300 -0.128 0.000 1.082 345 D CA -2.184 51.757 54.000 -0.099 0.000 0.834 345 D CB 1.591 42.333 40.800 -0.097 0.000 1.100 345 D HN 0.071 nan 8.370 nan 0.000 0.486 346 P HA -0.016 nan 4.420 nan 0.000 0.239 346 P C 0.829 177.962 177.300 -0.278 0.000 1.188 346 P CA 0.283 63.188 63.100 -0.325 0.000 0.794 346 P CB 0.219 31.714 31.700 -0.342 0.000 0.937 347 Y N -0.119 120.236 120.300 0.091 0.000 2.421 347 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 347 Y C 2.206 178.158 175.900 0.087 0.000 1.136 347 Y CA 0.404 58.607 58.100 0.172 0.000 1.255 347 Y CB -1.236 37.292 38.460 0.114 0.000 0.991 347 Y HN -0.144 nan 8.280 nan 0.000 0.552 348 L N 0.936 122.224 121.223 0.108 0.000 2.349 348 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 348 L C 2.174 179.034 176.870 -0.017 0.000 1.130 348 L CA 1.696 56.572 54.840 0.060 0.000 0.791 348 L CB -0.682 41.385 42.059 0.014 0.000 0.918 348 L HN 0.341 nan 8.230 nan 0.000 0.444 349 K N -2.776 117.534 120.400 -0.150 0.000 2.393 349 K HA -0.021 4.299 4.320 -0.000 0.000 0.193 349 K C -0.279 176.104 176.600 -0.363 0.000 1.026 349 K CA 0.000 56.108 56.287 -0.298 0.000 1.064 349 K CB 0.013 32.240 32.500 -0.456 0.000 0.833 349 K HN 0.065 nan 8.250 nan 0.000 0.521 350 Y N 1.538 121.838 120.300 0.001 0.000 2.387 350 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 350 Y C 0.330 176.228 175.900 -0.002 0.000 1.133 350 Y CA -1.323 56.771 58.100 -0.010 0.000 1.152 350 Y CB 1.058 39.527 38.460 0.015 0.000 1.215 350 Y HN -0.187 nan 8.280 nan 0.000 0.466 351 L N 4.124 125.423 121.223 0.127 0.000 2.452 351 L HA 0.160 4.500 4.340 -0.000 0.000 0.267 351 L C -1.461 175.420 176.870 0.019 0.000 1.188 351 L CA -1.582 53.286 54.840 0.047 0.000 0.821 351 L CB 0.489 42.544 42.059 -0.006 0.000 1.102 351 L HN 0.465 nan 8.230 nan 0.000 0.470 352 P HA -0.197 nan 4.420 nan 0.000 0.216 352 P C 1.603 178.807 177.300 -0.160 0.000 1.153 352 P CA 1.571 64.684 63.100 0.021 0.000 0.858 352 P CB 0.091 31.893 31.700 0.170 0.000 0.789 353 S N -1.386 113.967 115.700 -0.578 0.000 2.400 353 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 353 S C 1.972 176.543 174.600 -0.047 0.000 1.025 353 S CA 1.511 59.221 58.200 -0.817 0.000 0.993 353 S CB -1.687 60.892 63.200 -1.034 0.000 0.808 353 S HN -0.024 nan 8.310 nan 0.000 0.478 354 V N 1.962 121.809 119.914 -0.112 0.000 2.346 354 V HA 0.012 4.132 4.120 -0.000 0.000 0.244 354 V C 2.436 178.416 176.094 -0.190 0.000 1.037 354 V CA 1.383 63.537 62.300 -0.244 0.000 1.029 354 V CB -0.678 30.971 31.823 -0.290 0.000 0.663 354 V HN 0.454 nan 8.190 nan 0.000 0.454 355 I N 0.814 121.317 120.570 -0.112 0.000 2.194 355 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 355 I C 2.689 178.783 176.117 -0.038 0.000 1.093 355 I CA 1.672 62.913 61.300 -0.099 0.000 1.355 355 I CB -0.609 37.364 38.000 -0.043 0.000 1.046 355 I HN 0.308 nan 8.210 nan 0.000 0.413 356 A N 0.966 123.809 122.820 0.038 0.000 1.902 356 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 356 A C 2.458 180.257 177.584 0.358 0.000 1.181 356 A CA 1.994 54.124 52.037 0.156 0.000 0.623 356 A CB -1.473 17.569 19.000 0.070 0.000 0.818 356 A HN 0.468 nan 8.150 nan 0.000 0.443 357 G N -0.508 108.478 108.800 0.310 0.000 2.446 357 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.217 357 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.217 357 G C 1.790 176.535 174.900 -0.258 0.000 1.168 357 G CA 1.661 46.673 45.100 -0.147 0.000 0.771 357 G HN 0.830 nan 8.290 nan 0.000 0.551 358 A N 1.255 123.945 122.820 -0.216 0.000 1.883 358 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 358 A C 2.860 180.457 177.584 0.023 0.000 1.186 358 A CA 2.545 54.497 52.037 -0.142 0.000 0.624 358 A CB -0.964 17.924 19.000 -0.186 0.000 0.822 358 A HN 0.890 nan 8.150 nan 0.000 0.444 359 A N -1.278 121.567 122.820 0.043 0.000 1.883 359 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 359 A C 2.094 179.798 177.584 0.199 0.000 1.186 359 A CA 1.731 53.810 52.037 0.070 0.000 0.624 359 A CB -0.772 18.254 19.000 0.043 0.000 0.822 359 A HN 0.677 nan 8.150 nan 0.000 0.444 360 F N -0.016 120.071 119.950 0.227 0.000 2.075 360 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 360 F C 2.310 178.321 175.800 0.352 0.000 1.113 360 F CA 2.480 60.709 58.000 0.381 0.000 1.218 360 F CB -0.534 38.825 39.000 0.599 0.000 0.984 360 F HN 0.510 nan 8.300 nan 0.000 0.472 361 H N -0.229 119.101 119.070 0.433 0.000 2.319 361 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 361 H C 2.051 177.469 175.328 0.149 0.000 1.092 361 H CA 2.381 58.609 56.048 0.301 0.000 1.302 361 H CB -0.645 29.206 29.762 0.148 0.000 1.373 361 H HN 0.317 nan 8.280 nan 0.000 0.497 362 L N 0.411 121.614 121.223 -0.033 0.000 2.046 362 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 362 L C 2.498 179.364 176.870 -0.007 0.000 1.077 362 L CA 1.986 56.799 54.840 -0.045 0.000 0.747 362 L CB -1.419 40.681 42.059 0.068 0.000 0.896 362 L HN 0.443 nan 8.230 nan 0.000 0.432 363 A N -0.714 122.087 122.820 -0.032 0.000 1.858 363 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 363 A C 2.251 179.779 177.584 -0.093 0.000 1.190 363 A CA 1.938 53.948 52.037 -0.046 0.000 0.617 363 A CB -1.110 17.864 19.000 -0.042 0.000 0.827 363 A HN 0.448 nan 8.150 nan 0.000 0.443 364 L N -1.727 119.378 121.223 -0.196 0.000 2.042 364 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 364 L C 2.314 179.134 176.870 -0.083 0.000 1.076 364 L CA 2.385 57.112 54.840 -0.190 0.000 0.749 364 L CB -0.871 41.044 42.059 -0.241 0.000 0.893 364 L HN 0.537 nan 8.230 nan 0.000 0.432 365 Y N -0.295 119.860 120.300 -0.243 0.000 2.200 365 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 365 Y C 2.438 178.280 175.900 -0.097 0.000 1.137 365 Y CA 2.118 60.093 58.100 -0.208 0.000 1.163 365 Y CB -0.597 37.622 38.460 -0.402 0.000 0.988 365 Y HN 0.191 nan 8.280 nan 0.000 0.518 366 T N -0.568 113.965 114.554 -0.035 0.000 2.746 366 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 366 T C 1.979 176.628 174.700 -0.085 0.000 1.039 366 T CA 1.853 63.938 62.100 -0.026 0.000 1.142 366 T CB -0.632 68.338 68.868 0.169 0.000 0.866 366 T HN 0.186 nan 8.240 nan 0.000 0.444 367 V N 1.427 121.298 119.914 -0.072 0.000 2.379 367 V HA -0.033 4.087 4.120 -0.000 0.000 0.243 367 V C 2.737 178.775 176.094 -0.094 0.000 1.035 367 V CA 1.901 64.160 62.300 -0.069 0.000 1.035 367 V CB -0.538 31.248 31.823 -0.062 0.000 0.673 367 V HN 0.702 nan 8.190 nan 0.000 0.457 368 T N -4.039 110.452 114.554 -0.107 0.000 2.971 368 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 368 T C 1.547 176.180 174.700 -0.112 0.000 1.022 368 T CA 1.045 63.092 62.100 -0.088 0.000 0.980 368 T CB 1.028 69.863 68.868 -0.054 0.000 1.044 368 T HN 0.910 nan 8.240 nan 0.000 0.501 369 G N 1.337 110.018 108.800 -0.198 0.000 2.179 369 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 369 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 369 G C 0.036 174.919 174.900 -0.027 0.000 0.977 369 G CA 0.307 45.237 45.100 -0.283 0.000 0.641 369 G HN 0.698 nan 8.290 nan 0.000 0.533 370 Q N 0.081 119.907 119.800 0.043 0.000 2.526 370 Q HA 0.638 4.978 4.340 -0.000 0.000 0.207 370 Q C 0.179 176.345 176.000 0.275 0.000 1.078 370 Q CA 0.477 56.367 55.803 0.144 0.000 1.041 370 Q CB 0.712 29.515 28.738 0.108 0.000 1.228 370 Q HN 0.324 nan 8.270 nan 0.000 0.603 371 S N -0.930 114.960 115.700 0.317 0.000 2.632 371 S HA 0.229 4.699 4.470 -0.000 0.000 0.289 371 S C -1.366 173.566 174.600 0.553 0.000 1.115 371 S CA -0.829 57.669 58.200 0.497 0.000 0.889 371 S CB 0.812 64.271 63.200 0.431 0.000 1.116 371 S HN 0.635 nan 8.310 nan 0.000 0.486 372 W N 5.402 127.009 121.300 0.512 0.000 2.595 372 W HA -0.041 4.619 4.660 -0.000 0.000 0.362 372 W C -2.483 174.141 176.519 0.174 0.000 1.109 372 W CA -0.517 57.011 57.345 0.305 0.000 1.150 372 W CB 0.016 29.529 29.460 0.089 0.000 1.185 372 W HN 0.335 nan 8.180 nan 0.000 0.587 373 P HA -0.066 nan 4.420 nan 0.000 0.272 373 P C 0.321 177.445 177.300 -0.293 0.000 1.223 373 P CA 0.333 63.358 63.100 -0.126 0.000 0.784 373 P CB 1.037 32.700 31.700 -0.061 0.000 0.923 374 E N 2.016 122.135 120.200 -0.135 0.000 2.118 374 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 374 E C 1.842 178.343 176.600 -0.166 0.000 0.992 374 E CA 2.223 58.551 56.400 -0.121 0.000 0.804 374 E CB -0.796 28.876 29.700 -0.046 0.000 0.741 374 E HN 0.474 nan 8.360 nan 0.000 0.458 375 S N -0.033 115.586 115.700 -0.135 0.000 2.383 375 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 375 S C 2.076 176.538 174.600 -0.231 0.000 1.030 375 S CA 1.324 59.482 58.200 -0.070 0.000 1.002 375 S CB -0.543 62.711 63.200 0.089 0.000 0.829 375 S HN 0.325 nan 8.310 nan 0.000 0.467 376 L N 0.432 121.332 121.223 -0.539 0.000 2.240 376 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 376 L C 2.423 178.884 176.870 -0.681 0.000 1.106 376 L CA 0.557 54.845 54.840 -0.920 0.000 0.793 376 L CB -0.410 40.671 42.059 -1.630 0.000 0.927 376 L HN 0.306 nan 8.230 nan 0.000 0.446 377 I N -0.307 119.955 120.570 -0.513 0.000 2.179 377 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 377 I C 2.678 178.731 176.117 -0.107 0.000 1.088 377 I CA 1.297 62.509 61.300 -0.147 0.000 1.357 377 I CB -0.288 37.681 38.000 -0.052 0.000 1.051 377 I HN 0.242 nan 8.210 nan 0.000 0.409 378 R N 0.762 121.182 120.500 -0.133 0.000 2.073 378 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 378 R C 2.339 178.570 176.300 -0.116 0.000 1.134 378 R CA 1.462 57.510 56.100 -0.087 0.000 0.952 378 R CB -0.418 29.847 30.300 -0.059 0.000 0.850 378 R HN 0.317 nan 8.270 nan 0.000 0.433 379 K N 0.549 120.822 120.400 -0.212 0.000 2.026 379 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 379 K C 1.878 178.314 176.600 -0.272 0.000 1.048 379 K CA 1.988 58.106 56.287 -0.282 0.000 0.929 379 K CB 0.061 32.251 32.500 -0.517 0.000 0.713 379 K HN 0.313 nan 8.250 nan 0.000 0.439 380 T N -4.406 109.988 114.554 -0.267 0.000 3.015 380 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 380 T C 1.360 175.866 174.700 -0.325 0.000 1.057 380 T CA 0.486 62.424 62.100 -0.271 0.000 1.066 380 T CB 0.539 69.180 68.868 -0.379 0.000 0.959 380 T HN 0.375 nan 8.240 nan 0.000 0.488 381 G N 0.955 109.684 108.800 -0.120 0.000 2.184 381 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 381 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 381 G C -0.243 174.758 174.900 0.169 0.000 0.975 381 G CA 0.211 45.311 45.100 -0.001 0.000 0.642 381 G HN 0.582 nan 8.290 nan 0.000 0.536 382 Y N 2.046 122.434 120.300 0.147 0.000 2.336 382 Y HA 0.544 5.094 4.550 -0.000 0.000 0.335 382 Y C 1.312 177.362 175.900 0.251 0.000 1.046 382 Y CA -0.791 57.394 58.100 0.142 0.000 1.198 382 Y CB 0.805 39.328 38.460 0.104 0.000 1.182 382 Y HN 0.303 nan 8.280 nan 0.000 0.502 383 T N -0.251 114.454 114.554 0.252 0.000 2.944 383 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 383 T C 0.967 175.658 174.700 -0.015 0.000 1.010 383 T CA -0.879 61.328 62.100 0.177 0.000 1.025 383 T CB 1.350 70.273 68.868 0.090 0.000 1.079 383 T HN 0.420 nan 8.240 nan 0.000 0.516 384 L N 0.512 121.726 121.223 -0.015 0.000 2.189 384 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 384 L C 2.418 179.159 176.870 -0.214 0.000 1.097 384 L CA 1.847 56.552 54.840 -0.224 0.000 0.764 384 L CB -1.104 40.850 42.059 -0.176 0.000 0.900 384 L HN 0.935 nan 8.230 nan 0.000 0.436 385 E N -1.204 118.926 120.200 -0.116 0.000 2.158 385 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 385 E C 2.281 178.814 176.600 -0.111 0.000 0.982 385 E CA 1.069 57.409 56.400 -0.099 0.000 0.823 385 E CB -0.095 29.575 29.700 -0.050 0.000 0.766 385 E HN 0.588 nan 8.360 nan 0.000 0.468 386 S N -0.400 115.231 115.700 -0.115 0.000 2.461 386 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 386 S C 1.822 176.277 174.600 -0.240 0.000 1.005 386 S CA 0.536 58.654 58.200 -0.138 0.000 0.942 386 S CB -0.271 62.872 63.200 -0.096 0.000 0.776 386 S HN 0.300 nan 8.310 nan 0.000 0.514 387 L N 0.759 121.793 121.223 -0.316 0.000 2.509 387 L HA 0.227 4.567 4.340 -0.000 0.000 0.222 387 L C 2.600 179.290 176.870 -0.299 0.000 1.123 387 L CA 0.353 54.952 54.840 -0.401 0.000 0.856 387 L CB -0.302 41.420 42.059 -0.563 0.000 0.985 387 L HN 0.306 nan 8.230 nan 0.000 0.456 388 K N 1.138 121.406 120.400 -0.221 0.000 2.044 388 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 388 K C -0.523 176.007 176.600 -0.117 0.000 1.049 388 K CA 1.615 57.806 56.287 -0.160 0.000 0.927 388 K CB -0.683 31.747 32.500 -0.117 0.000 0.713 388 K HN 0.181 nan 8.250 nan 0.000 0.443 389 P HA -0.150 nan 4.420 nan 0.000 0.215 389 P C 1.594 178.852 177.300 -0.070 0.000 1.157 389 P CA 1.064 64.162 63.100 -0.004 0.000 0.868 389 P CB -0.094 31.661 31.700 0.092 0.000 0.788 390 C N -1.323 117.772 119.300 -0.342 0.000 2.450 390 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 390 C C 2.449 177.235 174.990 -0.340 0.000 1.335 390 C CA 0.308 58.829 59.018 -0.828 0.000 1.749 390 C CB -2.018 25.080 27.740 -1.071 0.000 1.963 390 C HN 0.075 nan 8.230 nan 0.000 0.501 391 L N 0.839 121.928 121.223 -0.224 0.000 2.093 391 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 391 L C 2.348 179.220 176.870 0.005 0.000 1.085 391 L CA 1.982 56.763 54.840 -0.098 0.000 0.755 391 L CB -0.758 41.227 42.059 -0.125 0.000 0.904 391 L HN 0.239 nan 8.230 nan 0.000 0.435 392 M N -1.176 118.420 119.600 -0.006 0.000 2.132 392 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 392 M C 1.919 178.267 176.300 0.081 0.000 1.065 392 M CA 1.345 56.681 55.300 0.059 0.000 1.122 392 M CB -1.319 31.299 32.600 0.030 0.000 1.365 392 M HN 0.215 nan 8.290 nan 0.000 0.411 393 D N 0.376 120.800 120.400 0.040 0.000 2.097 393 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 393 D C 2.080 178.474 176.300 0.156 0.000 0.989 393 D CA 0.991 55.019 54.000 0.047 0.000 0.827 393 D CB -0.140 40.642 40.800 -0.031 0.000 0.966 393 D HN 0.169 nan 8.370 nan 0.000 0.456 394 L N 0.536 121.870 121.223 0.186 0.000 2.093 394 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 394 L C 2.196 179.211 176.870 0.241 0.000 1.085 394 L CA 1.686 56.658 54.840 0.221 0.000 0.755 394 L CB -0.772 41.341 42.059 0.089 0.000 0.904 394 L HN 0.195 nan 8.230 nan 0.000 0.435 395 H N -1.555 117.593 119.070 0.129 0.000 2.387 395 H HA -0.211 4.345 4.556 -0.000 0.000 0.299 395 H C 2.105 177.524 175.328 0.151 0.000 1.090 395 H CA 1.607 57.757 56.048 0.169 0.000 1.332 395 H CB 0.486 30.314 29.762 0.109 0.000 1.386 395 H HN 0.394 nan 8.280 nan 0.000 0.516 396 Q N 0.024 119.854 119.800 0.049 0.000 2.079 396 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 396 Q C 2.323 178.348 176.000 0.042 0.000 0.974 396 Q CA 2.104 57.886 55.803 -0.035 0.000 0.840 396 Q CB -0.065 28.677 28.738 0.006 0.000 0.898 396 Q HN 0.344 nan 8.270 nan 0.000 0.430 397 T N -0.052 114.582 114.554 0.133 0.000 2.720 397 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 397 T C 1.222 176.028 174.700 0.178 0.000 1.037 397 T CA 1.378 63.578 62.100 0.167 0.000 1.144 397 T CB -0.505 68.498 68.868 0.224 0.000 0.864 397 T HN 0.347 nan 8.240 nan 0.000 0.444 398 Y N 1.745 122.060 120.300 0.024 0.000 2.145 398 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 398 Y C 2.041 177.969 175.900 0.047 0.000 1.145 398 Y CA 0.643 58.771 58.100 0.046 0.000 1.148 398 Y CB -0.947 37.578 38.460 0.108 0.000 0.981 398 Y HN 0.160 nan 8.280 nan 0.000 0.507 399 L N -0.125 121.094 121.223 -0.007 0.000 2.079 399 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 399 L C 2.104 178.957 176.870 -0.028 0.000 1.081 399 L CA 1.798 56.552 54.840 -0.143 0.000 0.752 399 L CB -0.347 41.561 42.059 -0.251 0.000 0.896 399 L HN 0.078 nan 8.230 nan 0.000 0.433 400 K N -0.764 119.657 120.400 0.036 0.000 2.367 400 K HA 0.163 4.482 4.320 -0.000 0.000 0.194 400 K C 2.038 178.712 176.600 0.123 0.000 1.027 400 K CA 0.469 56.792 56.287 0.060 0.000 1.075 400 K CB 0.172 32.705 32.500 0.055 0.000 0.845 400 K HN 0.175 nan 8.250 nan 0.000 0.529 401 A N 2.501 125.421 122.820 0.166 0.000 1.958 401 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 401 A C -0.612 177.089 177.584 0.196 0.000 1.178 401 A CA 1.455 53.614 52.037 0.204 0.000 0.642 401 A CB -1.306 17.860 19.000 0.276 0.000 0.816 401 A HN 0.150 nan 8.150 nan 0.000 0.453 402 P HA -0.075 nan 4.420 nan 0.000 0.222 402 P C 1.013 178.379 177.300 0.110 0.000 1.147 402 P CA 0.974 64.149 63.100 0.125 0.000 0.790 402 P CB 0.128 31.881 31.700 0.088 0.000 0.780 403 Q N -2.360 117.503 119.800 0.106 0.000 2.219 403 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 403 Q C 0.249 176.302 176.000 0.089 0.000 0.854 403 Q CA -0.102 55.747 55.803 0.077 0.000 0.960 403 Q CB -0.693 28.069 28.738 0.040 0.000 1.116 403 Q HN 0.406 nan 8.270 nan 0.000 0.500 404 H N -0.262 118.838 119.070 0.050 0.000 2.732 404 H HA 0.220 4.776 4.556 -0.000 0.000 0.351 404 H C 0.743 176.099 175.328 0.047 0.000 1.090 404 H CA 0.600 56.676 56.048 0.047 0.000 1.431 404 H CB 1.342 31.136 29.762 0.052 0.000 1.447 404 H HN 0.128 nan 8.280 nan 0.000 0.582 405 A N 4.440 127.331 122.820 0.118 0.000 2.015 405 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 405 A C 0.892 178.635 177.584 0.265 0.000 1.163 405 A CA 0.780 52.907 52.037 0.151 0.000 0.646 405 A CB 0.017 19.045 19.000 0.047 0.000 0.806 405 A HN 0.650 nan 8.150 nan 0.000 0.448 406 Q N -0.059 120.054 119.800 0.522 0.000 2.296 406 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 406 Q C 0.216 176.268 176.000 0.086 0.000 0.942 406 Q CA 0.045 55.971 55.803 0.206 0.000 0.939 406 Q CB 1.369 30.156 28.738 0.081 0.000 1.198 406 Q HN 0.335 nan 8.270 nan 0.000 0.429 407 Q N 0.534 120.389 119.800 0.092 0.000 2.164 407 Q HA 0.191 4.531 4.340 -0.000 0.000 0.226 407 Q C 0.748 176.806 176.000 0.096 0.000 0.813 407 Q CA 0.095 55.955 55.803 0.096 0.000 0.978 407 Q CB 0.918 29.718 28.738 0.104 0.000 1.149 407 Q HN 0.540 nan 8.270 nan 0.000 0.489 408 S N 1.163 116.911 115.700 0.080 0.000 2.370 408 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 408 S C 1.946 176.616 174.600 0.116 0.000 1.033 408 S CA 0.990 59.240 58.200 0.083 0.000 1.011 408 S CB -0.067 63.172 63.200 0.065 0.000 0.852 408 S HN 0.333 nan 8.310 nan 0.000 0.457 409 I N 1.097 121.742 120.570 0.125 0.000 2.202 409 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 409 I C 2.705 179.078 176.117 0.426 0.000 1.091 409 I CA 1.160 62.602 61.300 0.238 0.000 1.368 409 I CB -0.326 37.727 38.000 0.089 0.000 1.058 409 I HN 0.181 nan 8.210 nan 0.000 0.410 410 R N 0.503 121.233 120.500 0.383 0.000 2.103 410 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 410 R C 2.259 178.665 176.300 0.177 0.000 1.142 410 R CA 1.329 57.627 56.100 0.331 0.000 0.960 410 R CB -0.304 30.148 30.300 0.253 0.000 0.858 410 R HN 0.343 nan 8.270 nan 0.000 0.439 411 E N 0.731 121.019 120.200 0.148 0.000 2.077 411 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 411 E C 1.805 178.458 176.600 0.088 0.000 0.989 411 E CA 1.080 57.536 56.400 0.095 0.000 0.800 411 E CB -0.138 29.608 29.700 0.077 0.000 0.746 411 E HN 0.292 nan 8.360 nan 0.000 0.452 412 K N -0.143 120.329 120.400 0.120 0.000 2.026 412 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 412 K C 1.517 178.131 176.600 0.023 0.000 1.048 412 K CA 1.210 57.540 56.287 0.071 0.000 0.929 412 K CB -0.183 32.367 32.500 0.084 0.000 0.713 412 K HN 0.100 nan 8.250 nan 0.000 0.439 413 Y N 1.163 121.482 120.300 0.030 0.000 2.471 413 Y HA 0.053 4.603 4.550 -0.000 0.000 0.286 413 Y C 1.257 177.113 175.900 -0.074 0.000 1.188 413 Y CA 0.434 58.501 58.100 -0.055 0.000 1.286 413 Y CB 0.296 38.557 38.460 -0.331 0.000 1.072 413 Y HN 0.168 nan 8.280 nan 0.000 0.517 414 K N -1.365 119.064 120.400 0.048 0.000 2.404 414 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 414 K C -0.113 176.495 176.600 0.013 0.000 1.023 414 K CA -0.028 56.270 56.287 0.019 0.000 1.094 414 K CB 0.023 32.530 32.500 0.010 0.000 0.841 414 K HN 0.009 nan 8.250 nan 0.000 0.523 415 N N 2.013 120.721 118.700 0.013 0.000 2.453 415 N HA -0.056 4.684 4.740 -0.000 0.000 0.253 415 N C 0.728 176.185 175.510 -0.089 0.000 1.252 415 N CA 0.273 53.297 53.050 -0.043 0.000 0.917 415 N CB 1.279 39.721 38.487 -0.075 0.000 1.117 415 N HN 0.271 nan 8.380 nan 0.000 0.442 416 S N 0.225 115.848 115.700 -0.128 0.000 2.522 416 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 416 S C 1.264 175.656 174.600 -0.346 0.000 0.986 416 S CA 0.440 58.537 58.200 -0.171 0.000 0.929 416 S CB -0.256 62.876 63.200 -0.113 0.000 0.769 416 S HN 0.718 nan 8.310 nan 0.000 0.529 417 K N 0.119 120.276 120.400 -0.405 0.000 2.362 417 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 417 K C 0.275 176.360 176.600 -0.858 0.000 1.046 417 K CA 0.931 56.851 56.287 -0.612 0.000 0.952 417 K CB -0.408 31.706 32.500 -0.644 0.000 0.753 417 K HN 0.475 nan 8.250 nan 0.000 0.466 418 Y N 0.814 120.896 120.300 -0.363 0.000 2.696 418 Y HA 0.228 4.778 4.550 -0.000 0.000 0.260 418 Y C -0.345 175.498 175.900 -0.095 0.000 1.165 418 Y CA -0.842 57.126 58.100 -0.220 0.000 1.189 418 Y CB -0.281 38.095 38.460 -0.139 0.000 1.180 418 Y HN 0.168 nan 8.280 nan 0.000 0.538 419 H N -1.566 117.541 119.070 0.062 0.000 2.958 419 H HA -0.203 4.353 4.556 -0.000 0.000 0.274 419 H C 1.718 177.067 175.328 0.036 0.000 1.184 419 H CA 0.826 56.895 56.048 0.036 0.000 1.143 419 H CB -1.634 28.151 29.762 0.039 0.000 1.297 419 H HN 0.601 nan 8.280 nan 0.000 0.356 420 G N -0.135 108.721 108.800 0.094 0.000 2.203 420 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 420 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 420 G C 1.285 176.204 174.900 0.032 0.000 1.012 420 G CA 1.565 46.695 45.100 0.051 0.000 0.749 420 G HN 0.982 nan 8.290 nan 0.000 0.512 421 V N -1.352 118.599 119.914 0.061 0.000 2.568 421 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 421 V C 2.767 178.755 176.094 -0.176 0.000 1.072 421 V CA 2.688 64.987 62.300 -0.003 0.000 1.084 421 V CB -0.856 30.998 31.823 0.051 0.000 0.676 421 V HN 1.305 nan 8.190 nan 0.000 0.469 422 S N 0.207 115.670 115.700 -0.396 0.000 2.507 422 S HA 0.063 4.533 4.470 -0.000 0.000 0.235 422 S C 1.665 176.163 174.600 -0.170 0.000 0.988 422 S CA 1.411 59.212 58.200 -0.665 0.000 0.944 422 S CB -0.699 62.007 63.200 -0.823 0.000 0.762 422 S HN 0.637 nan 8.310 nan 0.000 0.526 423 L N 0.463 121.642 121.223 -0.074 0.000 2.567 423 L HA 0.372 4.711 4.340 -0.000 0.000 0.225 423 L C 0.479 177.363 176.870 0.024 0.000 1.119 423 L CA -0.160 54.678 54.840 -0.004 0.000 0.871 423 L CB -0.157 41.903 42.059 0.001 0.000 1.036 423 L HN 0.260 nan 8.230 nan 0.000 0.459 424 L N 0.607 121.856 121.223 0.042 0.000 2.483 424 L HA -0.032 4.308 4.340 -0.000 0.000 0.276 424 L C 0.288 177.200 176.870 0.070 0.000 1.213 424 L CA 0.202 55.083 54.840 0.068 0.000 0.843 424 L CB 0.088 42.212 42.059 0.107 0.000 1.107 424 L HN 0.202 nan 8.230 nan 0.000 0.487 425 N N 3.613 122.326 118.700 0.021 0.000 2.470 425 N HA 0.179 4.919 4.740 -0.000 0.000 0.268 425 N C -2.277 173.182 175.510 -0.086 0.000 1.136 425 N CA -1.131 51.898 53.050 -0.035 0.000 0.961 425 N CB 0.564 39.034 38.487 -0.028 0.000 1.067 425 N HN 0.407 nan 8.380 nan 0.000 0.468 426 P HA 0.139 nan 4.420 nan 0.000 0.272 426 P C -2.616 174.623 177.300 -0.101 0.000 1.223 426 P CA -1.114 61.699 63.100 -0.478 0.000 0.784 426 P CB 0.011 31.014 31.700 -1.162 0.000 0.923 427 P HA 0.092 nan 4.420 nan 0.000 0.268 427 P C 0.648 178.081 177.300 0.223 0.000 1.205 427 P CA 0.191 63.366 63.100 0.126 0.000 0.771 427 P CB 1.035 32.851 31.700 0.193 0.000 0.858 428 E N 0.460 120.748 120.200 0.147 0.000 2.107 428 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 428 E C 0.590 177.332 176.600 0.237 0.000 0.982 428 E CA 1.190 57.683 56.400 0.155 0.000 0.809 428 E CB -0.008 29.742 29.700 0.083 0.000 0.756 428 E HN 0.651 nan 8.360 nan 0.000 0.459 429 T N -2.736 111.921 114.554 0.172 0.000 2.900 429 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 429 T C 0.560 175.267 174.700 0.011 0.000 1.044 429 T CA -0.770 61.397 62.100 0.112 0.000 0.995 429 T CB 1.483 70.405 68.868 0.090 0.000 1.072 429 T HN -0.070 nan 8.240 nan 0.000 0.473 430 L N 0.978 122.107 121.223 -0.157 0.000 2.558 430 L HA 0.241 4.581 4.340 -0.000 0.000 0.225 430 L C 1.177 177.879 176.870 -0.280 0.000 1.128 430 L CA 0.045 54.687 54.840 -0.330 0.000 0.868 430 L CB -0.477 41.384 42.059 -0.330 0.000 1.006 430 L HN 0.849 nan 8.230 nan 0.000 0.454 431 N N 1.350 119.997 118.700 -0.089 0.000 2.727 431 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 431 N C -0.024 175.444 175.510 -0.070 0.000 1.048 431 N CA 0.583 53.613 53.050 -0.033 0.000 0.714 431 N CB -0.881 37.634 38.487 0.048 0.000 0.959 431 N HN 0.291 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.170 121.223 -0.089 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502