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 3a2j_1_A DATA FIRST_RESID 118 DATA SEQUENCE DSLRPKLSEE QQRIIAILLD AHHKTYDPTY SDFCQFRPPV RVNDGXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV DATA SEQUENCE TLELSQLSML PHLADLVSYS IQKVIGFAKM IPGFRDLTSE DQIVLLKSSA DATA SEQUENCE IEVIMLRSNE SFTMDDMSWT CGNQDYKYRV SDVTKAGFSL ELIEPLIKFQ DATA SEQUENCE VGLKKLNLHE EEHVLLMAIC IVSPDRPGVQ DAALIEAIQD RLSNTLQTYI DATA SEQUENCE RCRHPPPGSH LLYAKMIQKL ADLRSLNEEF SKQYRCLSFQ PECSMKLTPL DATA SEQUENCE VLEVFG 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.296 176.300 -0.006 0.000 2.045 118 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 118 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 119 S N 2.231 117.927 115.700 -0.007 0.000 2.498 119 S HA 0.382 4.853 4.470 0.001 0.000 0.281 119 S C 0.518 175.110 174.600 -0.013 0.000 1.265 119 S CA -0.388 57.806 58.200 -0.011 0.000 1.071 119 S CB 0.235 63.428 63.200 -0.011 0.000 0.894 119 S HN 0.194 nan 8.310 nan 0.000 0.491 120 L N 3.266 124.480 121.223 -0.015 0.000 2.467 120 L HA 0.328 4.669 4.340 0.001 0.000 0.270 120 L C 1.212 178.069 176.870 -0.021 0.000 1.205 120 L CA -0.073 54.757 54.840 -0.016 0.000 0.828 120 L CB 0.311 42.361 42.059 -0.016 0.000 1.101 120 L HN 0.701 nan 8.230 nan 0.000 0.479 121 R N 1.986 122.474 120.500 -0.021 0.000 2.748 121 R HA 0.280 4.620 4.340 0.001 0.000 0.283 121 R C -2.286 174.000 176.300 -0.024 0.000 1.507 121 R CA -1.496 54.589 56.100 -0.025 0.000 1.666 121 R CB 0.217 30.501 30.300 -0.026 0.000 1.237 121 R HN 0.424 nan 8.270 nan 0.000 0.633 122 P HA 0.001 nan 4.420 nan 0.000 0.269 122 P C -0.517 176.774 177.300 -0.015 0.000 1.209 122 P CA 0.007 63.097 63.100 -0.017 0.000 0.776 122 P CB 0.974 32.664 31.700 -0.016 0.000 0.876 123 K N 1.410 121.804 120.400 -0.010 0.000 2.258 123 K HA 0.238 4.559 4.320 0.001 0.000 0.264 123 K C 0.324 176.927 176.600 0.004 0.000 1.007 123 K CA -0.635 55.649 56.287 -0.005 0.000 0.941 123 K CB 0.265 32.764 32.500 -0.002 0.000 0.966 123 K HN 0.402 nan 8.250 nan 0.000 0.480 124 L N 2.432 123.665 121.223 0.016 0.000 2.462 124 L HA -0.018 4.323 4.340 0.001 0.000 0.272 124 L C 0.869 177.755 176.870 0.027 0.000 1.166 124 L CA -0.107 54.753 54.840 0.033 0.000 0.880 124 L CB 0.531 42.629 42.059 0.065 0.000 1.142 124 L HN 0.756 nan 8.230 nan 0.000 0.473 125 S N 1.543 117.257 115.700 0.023 0.000 2.608 125 S HA 0.078 4.548 4.470 0.001 0.000 0.261 125 S C 0.887 175.501 174.600 0.023 0.000 1.314 125 S CA -0.643 57.568 58.200 0.018 0.000 0.992 125 S CB 0.927 64.135 63.200 0.013 0.000 0.935 125 S HN 0.685 nan 8.310 nan 0.000 0.564 126 E N 0.390 120.601 120.200 0.018 0.000 2.118 126 E HA -0.202 4.148 4.350 0.001 0.000 0.195 126 E C 1.949 178.561 176.600 0.020 0.000 0.992 126 E CA 1.312 57.724 56.400 0.020 0.000 0.804 126 E CB -0.095 29.614 29.700 0.015 0.000 0.741 126 E HN 0.852 nan 8.360 nan 0.000 0.458 127 E N 0.774 120.984 120.200 0.016 0.000 2.072 127 E HA -0.212 4.139 4.350 0.001 0.000 0.191 127 E C 2.028 178.638 176.600 0.018 0.000 0.985 127 E CA 0.863 57.272 56.400 0.014 0.000 0.801 127 E CB 0.141 29.846 29.700 0.010 0.000 0.750 127 E HN 0.269 nan 8.360 nan 0.000 0.452 128 Q N -0.014 119.800 119.800 0.023 0.000 2.119 128 Q HA -0.163 4.177 4.340 0.001 0.000 0.201 128 Q C 2.245 178.270 176.000 0.042 0.000 0.972 128 Q CA 1.241 57.063 55.803 0.031 0.000 0.847 128 Q CB 0.047 28.807 28.738 0.037 0.000 0.903 128 Q HN 0.347 nan 8.270 nan 0.000 0.433 129 Q N -0.001 119.827 119.800 0.046 0.000 2.119 129 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 129 Q C 2.055 178.079 176.000 0.041 0.000 0.972 129 Q CA 0.862 56.698 55.803 0.055 0.000 0.847 129 Q CB 0.034 28.803 28.738 0.052 0.000 0.903 129 Q HN 0.271 nan 8.270 nan 0.000 0.433 130 R N 0.281 120.798 120.500 0.029 0.000 2.066 130 R HA -0.085 4.256 4.340 0.001 0.000 0.232 130 R C 2.290 178.599 176.300 0.015 0.000 1.131 130 R CA 1.087 57.200 56.100 0.022 0.000 0.955 130 R CB -0.269 30.040 30.300 0.016 0.000 0.851 130 R HN 0.248 nan 8.270 nan 0.000 0.432 131 I N 0.765 121.341 120.570 0.010 0.000 2.151 131 I HA -0.343 3.828 4.170 0.001 0.000 0.243 131 I C 2.271 178.384 176.117 -0.007 0.000 1.080 131 I CA 1.520 62.818 61.300 -0.003 0.000 1.339 131 I CB -0.282 37.716 38.000 -0.003 0.000 1.039 131 I HN 0.162 nan 8.210 nan 0.000 0.409 132 I N 0.601 121.171 120.570 0.001 0.000 2.127 132 I HA -0.334 3.836 4.170 0.001 0.000 0.241 132 I C 2.813 178.934 176.117 0.007 0.000 1.075 132 I CA 1.515 62.808 61.300 -0.011 0.000 1.334 132 I CB -0.569 37.429 38.000 -0.003 0.000 1.040 132 I HN 0.214 nan 8.210 nan 0.000 0.405 133 A N 1.072 123.908 122.820 0.027 0.000 1.883 133 A HA -0.209 4.111 4.320 0.001 0.000 0.217 133 A C 2.305 179.910 177.584 0.036 0.000 1.186 133 A CA 1.765 53.826 52.037 0.041 0.000 0.624 133 A CB -0.941 18.085 19.000 0.044 0.000 0.822 133 A HN 0.417 nan 8.150 nan 0.000 0.444 134 I N -0.518 120.062 120.570 0.017 0.000 2.179 134 I HA -0.260 3.911 4.170 0.001 0.000 0.242 134 I C 2.377 178.494 176.117 -0.000 0.000 1.088 134 I CA 1.203 62.505 61.300 0.004 0.000 1.357 134 I CB -0.358 37.630 38.000 -0.019 0.000 1.051 134 I HN 0.288 nan 8.210 nan 0.000 0.409 135 L N 0.050 121.270 121.223 -0.006 0.000 2.109 135 L HA -0.174 4.166 4.340 0.001 0.000 0.207 135 L C 2.515 179.438 176.870 0.088 0.000 1.086 135 L CA 1.059 55.919 54.840 0.034 0.000 0.760 135 L CB -0.411 41.661 42.059 0.022 0.000 0.910 135 L HN 0.266 nan 8.230 nan 0.000 0.437 136 L N -0.292 120.934 121.223 0.005 0.000 2.046 136 L HA -0.241 4.100 4.340 0.001 0.000 0.208 136 L C 2.240 179.024 176.870 -0.143 0.000 1.077 136 L CA 1.406 56.183 54.840 -0.105 0.000 0.747 136 L CB -0.494 41.556 42.059 -0.014 0.000 0.896 136 L HN 0.302 nan 8.230 nan 0.000 0.432 137 D N 0.010 120.441 120.400 0.051 0.000 2.117 137 D HA -0.175 4.465 4.640 0.001 0.000 0.197 137 D C 2.147 178.518 176.300 0.117 0.000 0.987 137 D CA 1.380 55.455 54.000 0.125 0.000 0.829 137 D CB 0.157 41.016 40.800 0.097 0.000 0.961 137 D HN 0.239 nan 8.370 nan 0.000 0.460 138 A N -0.677 122.214 122.820 0.118 0.000 1.902 138 A HA -0.209 4.112 4.320 0.001 0.000 0.217 138 A C 2.170 179.949 177.584 0.326 0.000 1.181 138 A CA 2.050 54.201 52.037 0.191 0.000 0.623 138 A CB -1.123 17.937 19.000 0.101 0.000 0.818 138 A HN 0.493 nan 8.150 nan 0.000 0.443 139 H N -0.864 118.311 119.070 0.176 0.000 2.357 139 H HA -0.112 4.445 4.556 0.001 0.000 0.301 139 H C 1.836 177.195 175.328 0.052 0.000 1.082 139 H CA 2.166 58.213 56.048 -0.002 0.000 1.342 139 H CB -0.389 29.249 29.762 -0.206 0.000 1.389 139 H HN 0.749 nan 8.280 nan 0.000 0.511 140 H N -0.416 118.712 119.070 0.096 0.000 2.457 140 H HA -0.017 4.540 4.556 0.002 0.000 0.294 140 H C 1.912 177.247 175.328 0.012 0.000 1.064 140 H CA 0.936 57.001 56.048 0.027 0.000 1.330 140 H CB 0.300 30.101 29.762 0.065 0.000 1.395 140 H HN 0.281 nan 8.280 nan 0.000 0.541 141 K N 0.051 120.538 120.400 0.144 0.000 2.296 141 K HA -0.031 4.290 4.320 0.001 0.000 0.200 141 K C 1.505 178.137 176.600 0.052 0.000 1.048 141 K CA 1.525 57.866 56.287 0.090 0.000 0.966 141 K CB 0.407 32.959 32.500 0.087 0.000 0.754 141 K HN 0.385 nan 8.250 nan 0.000 0.466 142 T N -3.583 110.996 114.554 0.042 0.000 3.043 142 T HA 0.079 4.429 4.350 0.001 0.000 0.272 142 T C -0.283 174.405 174.700 -0.020 0.000 0.990 142 T CA -0.441 61.666 62.100 0.012 0.000 0.897 142 T CB -0.016 68.896 68.868 0.073 0.000 1.111 142 T HN 0.009 nan 8.240 nan 0.000 0.529 143 Y N 2.350 122.509 120.300 -0.235 0.000 2.376 143 Y HA 0.527 5.078 4.550 0.001 0.000 0.326 143 Y C -1.169 174.646 175.900 -0.142 0.000 0.970 143 Y CA -1.768 56.191 58.100 -0.234 0.000 1.248 143 Y CB 1.270 39.360 38.460 -0.617 0.000 1.117 143 Y HN 0.026 nan 8.280 nan 0.000 0.476 144 D N 8.457 128.703 120.400 -0.255 0.000 2.365 144 D HA 0.220 4.861 4.640 0.001 0.000 0.237 144 D C -1.919 174.050 176.300 -0.550 0.000 1.190 144 D CA -2.465 51.389 54.000 -0.245 0.000 0.867 144 D CB 1.555 42.273 40.800 -0.136 0.000 1.050 144 D HN 0.327 nan 8.370 nan 0.000 0.491 145 P HA -0.037 nan 4.420 nan 0.000 0.245 145 P C 0.859 177.662 177.300 -0.828 0.000 1.212 145 P CA 0.615 63.437 63.100 -0.464 0.000 0.774 145 P CB 0.108 31.773 31.700 -0.060 0.000 0.999 146 T N -5.613 108.529 114.554 -0.687 0.000 3.014 146 T HA 0.003 4.354 4.350 0.001 0.000 0.250 146 T C 0.578 174.999 174.700 -0.464 0.000 1.060 146 T CA -0.188 61.641 62.100 -0.452 0.000 1.040 146 T CB -1.068 67.663 68.868 -0.227 0.000 0.971 146 T HN 0.007 nan 8.240 nan 0.000 0.497 147 Y N 1.935 122.006 120.300 -0.382 0.000 3.389 147 Y HA -0.261 4.289 4.550 0.001 0.000 0.213 147 Y C 1.636 177.170 175.900 -0.610 0.000 1.272 147 Y CA 0.221 57.838 58.100 -0.805 0.000 1.444 147 Y CB -2.962 34.650 38.460 -1.414 0.000 1.445 147 Y HN 0.525 nan 8.280 nan 0.000 0.583 148 S N -2.320 113.239 115.700 -0.234 0.000 2.527 148 S HA -0.061 4.409 4.470 0.001 0.000 0.222 148 S C 1.215 175.719 174.600 -0.159 0.000 0.985 148 S CA 0.755 58.850 58.200 -0.174 0.000 0.921 148 S CB 0.230 63.359 63.200 -0.119 0.000 0.772 148 S HN 0.478 nan 8.310 nan 0.000 0.529 149 D N 0.685 121.006 120.400 -0.131 0.000 2.347 149 D HA 0.169 4.809 4.640 0.001 0.000 0.213 149 D C 0.822 176.729 176.300 -0.656 0.000 0.985 149 D CA 0.239 54.079 54.000 -0.266 0.000 0.879 149 D CB -0.282 40.405 40.800 -0.188 0.000 0.919 149 D HN 0.341 nan 8.370 nan 0.000 0.526 150 F N 1.159 120.555 119.950 -0.924 0.000 2.269 150 F HA -0.129 4.398 4.527 0.001 0.000 0.301 150 F C 2.482 177.766 175.800 -0.861 0.000 1.082 150 F CA 0.253 57.537 58.000 -1.194 0.000 1.360 150 F CB -1.035 37.484 39.000 -0.801 0.000 1.041 150 F HN 0.148 nan 8.300 nan 0.000 0.512 151 C N -1.031 118.043 119.300 -0.378 0.000 2.472 151 C HA -0.062 4.399 4.460 0.001 0.000 0.278 151 C C 2.127 177.071 174.990 -0.078 0.000 1.447 151 C CA 0.075 59.056 59.018 -0.062 0.000 1.773 151 C CB -1.652 26.094 27.740 0.009 0.000 1.793 151 C HN 0.474 nan 8.230 nan 0.000 0.544 152 Q N 0.101 119.737 119.800 -0.273 0.000 2.435 152 Q HA 0.195 4.536 4.340 0.001 0.000 0.207 152 Q C 0.317 176.324 176.000 0.013 0.000 0.956 152 Q CA 0.385 56.102 55.803 -0.143 0.000 0.917 152 Q CB -0.018 28.622 28.738 -0.164 0.000 0.997 152 Q HN 0.784 nan 8.270 nan 0.000 0.497 153 F N 1.013 120.974 119.950 0.018 0.000 2.440 153 F HA 0.181 4.709 4.527 0.002 0.000 0.323 153 F C 1.015 176.891 175.800 0.128 0.000 1.192 153 F CA -1.122 56.892 58.000 0.023 0.000 1.252 153 F CB 0.479 39.434 39.000 -0.075 0.000 1.214 153 F HN -0.168 nan 8.300 nan 0.000 0.578 154 R N 1.415 122.112 120.500 0.327 0.000 2.585 154 R HA 0.094 4.435 4.340 0.001 0.000 0.275 154 R C -2.429 174.064 176.300 0.321 0.000 1.018 154 R CA -1.364 54.881 56.100 0.242 0.000 1.072 154 R CB -0.240 30.157 30.300 0.160 0.000 0.953 154 R HN 0.156 nan 8.270 nan 0.000 0.419 155 P HA 0.025 nan 4.420 nan 0.000 0.268 155 P C -2.391 174.946 177.300 0.062 0.000 1.205 155 P CA -1.101 62.082 63.100 0.137 0.000 0.771 155 P CB 0.182 31.924 31.700 0.070 0.000 0.858 156 P HA 0.052 nan 4.420 nan 0.000 0.276 156 P C -0.857 176.402 177.300 -0.068 0.000 1.243 156 P CA 0.277 63.259 63.100 -0.196 0.000 0.768 156 P CB 0.413 31.836 31.700 -0.463 0.000 0.856 157 V N 5.981 125.896 119.914 0.003 0.000 2.384 157 V HA 0.392 4.513 4.120 0.001 0.000 0.287 157 V C 0.657 176.763 176.094 0.019 0.000 1.020 157 V CA -0.543 61.761 62.300 0.007 0.000 0.850 157 V CB 1.192 33.029 31.823 0.023 0.000 0.987 157 V HN 0.453 nan 8.190 nan 0.000 0.436 158 R N 3.078 123.582 120.500 0.006 0.000 2.494 158 R HA 0.796 5.136 4.340 0.001 0.000 0.305 158 R C -0.429 175.878 176.300 0.013 0.000 0.959 158 R CA -0.503 55.607 56.100 0.017 0.000 0.864 158 R CB 2.247 32.553 30.300 0.010 0.000 1.159 158 R HN 0.681 nan 8.270 nan 0.000 0.446 159 V N -0.980 118.946 119.914 0.020 0.000 3.344 159 V HA 0.542 4.663 4.120 0.001 0.000 0.301 159 V C -0.454 175.651 176.094 0.017 0.000 1.286 159 V CA -1.271 61.039 62.300 0.016 0.000 1.028 159 V CB 1.430 33.264 31.823 0.017 0.000 1.223 159 V HN 0.550 nan 8.190 nan 0.000 0.478 160 N N 1.497 120.206 118.700 0.015 0.000 2.472 160 N HA 0.477 5.218 4.740 0.001 0.000 0.277 160 N C -0.254 175.267 175.510 0.019 0.000 1.081 160 N CA -0.155 52.905 53.050 0.015 0.000 0.973 160 N CB 1.728 40.221 38.487 0.011 0.000 1.105 160 N HN 0.928 nan 8.380 nan 0.000 0.470 161 D N 0.031 120.444 120.400 0.022 0.000 2.410 161 D HA 0.219 4.860 4.640 0.001 0.000 0.218 161 D C 0.383 176.698 176.300 0.026 0.000 1.359 161 D CA 1.141 55.157 54.000 0.025 0.000 1.348 161 D CB 0.490 41.310 40.800 0.033 0.000 1.797 161 D HN 0.664 nan 8.370 nan 0.000 0.409 217 V N 4.514 124.433 119.914 0.008 0.000 2.407 217 V HA -0.130 3.990 4.120 0.001 0.000 0.248 217 V C 2.621 178.710 176.094 -0.009 0.000 1.055 217 V CA 2.637 64.937 62.300 -0.001 0.000 1.049 217 V CB -1.169 30.652 31.823 -0.002 0.000 0.662 217 V HN 0.914 nan 8.190 nan 0.000 0.455 218 T N 0.647 115.198 114.554 -0.006 0.000 2.708 218 T HA -0.179 4.172 4.350 0.001 0.000 0.266 218 T C 1.909 176.604 174.700 -0.007 0.000 1.037 218 T CA 1.785 63.880 62.100 -0.008 0.000 1.146 218 T CB -0.358 68.507 68.868 -0.006 0.000 0.865 218 T HN 0.315 nan 8.240 nan 0.000 0.435 219 L N 1.361 122.583 121.223 -0.001 0.000 2.056 219 L HA -0.007 4.334 4.340 0.001 0.000 0.207 219 L C 2.266 179.136 176.870 0.001 0.000 1.078 219 L CA 1.709 56.550 54.840 0.002 0.000 0.749 219 L CB -0.736 41.328 42.059 0.007 0.000 0.901 219 L HN 0.251 nan 8.230 nan 0.000 0.433 220 E N -0.473 119.727 120.200 0.001 0.000 2.038 220 E HA -0.258 4.093 4.350 0.001 0.000 0.195 220 E C 2.197 178.785 176.600 -0.020 0.000 1.000 220 E CA 1.899 58.298 56.400 -0.002 0.000 0.803 220 E CB -0.349 29.350 29.700 -0.001 0.000 0.750 220 E HN 0.493 nan 8.360 nan 0.000 0.448 221 L N 0.418 121.621 121.223 -0.034 0.000 2.217 221 L HA -0.108 4.233 4.340 0.001 0.000 0.211 221 L C 2.578 179.428 176.870 -0.034 0.000 1.107 221 L CA 0.484 55.294 54.840 -0.049 0.000 0.783 221 L CB -0.187 41.838 42.059 -0.055 0.000 0.919 221 L HN 0.094 nan 8.230 nan 0.000 0.442 222 S N -0.622 115.066 115.700 -0.020 0.000 2.368 222 S HA -0.179 4.292 4.470 0.001 0.000 0.224 222 S C 1.923 176.518 174.600 -0.009 0.000 1.029 222 S CA 1.407 59.599 58.200 -0.013 0.000 0.988 222 S CB 0.121 63.316 63.200 -0.008 0.000 0.838 222 S HN 0.474 nan 8.310 nan 0.000 0.462 223 Q N -0.399 119.398 119.800 -0.005 0.000 2.387 223 Q HA 0.377 4.718 4.340 0.001 0.000 0.208 223 Q C 0.270 176.273 176.000 0.005 0.000 0.935 223 Q CA 0.241 56.045 55.803 0.003 0.000 0.891 223 Q CB 0.185 28.928 28.738 0.009 0.000 1.007 223 Q HN 0.437 nan 8.270 nan 0.000 0.548 224 L N 2.244 123.469 121.223 0.003 0.000 3.739 224 L HA -0.279 4.062 4.340 0.001 0.000 0.442 224 L C 1.269 178.157 176.870 0.031 0.000 1.241 224 L CA 0.085 54.930 54.840 0.008 0.000 0.819 224 L CB -1.689 40.361 42.059 -0.015 0.000 1.679 224 L HN 0.300 nan 8.230 nan 0.000 0.889 225 S N -1.408 114.315 115.700 0.039 0.000 2.402 225 S HA -0.069 4.401 4.470 0.001 0.000 0.229 225 S C 1.526 176.169 174.600 0.072 0.000 1.021 225 S CA 0.988 59.217 58.200 0.048 0.000 0.974 225 S CB 0.020 63.244 63.200 0.040 0.000 0.800 225 S HN 0.519 nan 8.310 nan 0.000 0.484 226 M N 0.507 120.161 119.600 0.089 0.000 2.495 226 M HA 0.364 4.845 4.480 0.001 0.000 0.237 226 M C 1.600 177.980 176.300 0.133 0.000 1.131 226 M CA 0.107 55.484 55.300 0.129 0.000 1.032 226 M CB -0.692 31.994 32.600 0.144 0.000 1.513 226 M HN 0.360 nan 8.290 nan 0.000 0.488 227 L N 1.855 123.137 121.223 0.099 0.000 2.017 227 L HA -0.037 4.304 4.340 0.001 0.000 0.208 227 L C -0.836 176.076 176.870 0.070 0.000 1.073 227 L CA 2.341 57.233 54.840 0.087 0.000 0.745 227 L CB -1.699 40.394 42.059 0.056 0.000 0.894 227 L HN 0.076 nan 8.230 nan 0.000 0.432 228 P HA -0.181 nan 4.420 nan 0.000 0.216 228 P C 1.173 178.510 177.300 0.061 0.000 1.150 228 P CA 1.644 64.782 63.100 0.063 0.000 0.837 228 P CB -0.073 31.675 31.700 0.080 0.000 0.786 229 H N -0.569 118.513 119.070 0.021 0.000 2.333 229 H HA 0.045 4.602 4.556 0.002 0.000 0.302 229 H C 1.760 177.018 175.328 -0.118 0.000 1.075 229 H CA 1.308 57.372 56.048 0.027 0.000 1.348 229 H CB -0.819 29.023 29.762 0.134 0.000 1.393 229 H HN -0.047 nan 8.280 nan 0.000 0.509 230 L N -0.358 120.773 121.223 -0.154 0.000 2.240 230 L HA 0.055 4.396 4.340 0.001 0.000 0.211 230 L C 2.655 179.354 176.870 -0.285 0.000 1.106 230 L CA 0.711 55.366 54.840 -0.310 0.000 0.793 230 L CB -0.444 41.515 42.059 -0.167 0.000 0.927 230 L HN 0.399 nan 8.230 nan 0.000 0.446 231 A N -0.240 122.488 122.820 -0.153 0.000 1.968 231 A HA -0.176 4.145 4.320 0.001 0.000 0.217 231 A C 1.841 179.289 177.584 -0.227 0.000 1.169 231 A CA 1.525 53.507 52.037 -0.092 0.000 0.638 231 A CB -0.292 18.715 19.000 0.012 0.000 0.812 231 A HN 0.279 nan 8.150 nan 0.000 0.446 232 D N -0.543 119.626 120.400 -0.385 0.000 2.183 232 D HA -0.080 4.561 4.640 0.001 0.000 0.203 232 D C 1.821 177.423 176.300 -1.165 0.000 0.969 232 D CA 0.909 54.533 54.000 -0.627 0.000 0.842 232 D CB -0.211 40.245 40.800 -0.572 0.000 0.957 232 D HN 0.368 nan 8.370 nan 0.000 0.484 233 L N 0.420 120.899 121.223 -1.241 0.000 2.027 233 L HA -0.101 4.240 4.340 0.001 0.000 0.206 233 L C 2.117 178.684 176.870 -0.505 0.000 1.074 233 L CA 1.385 55.540 54.840 -1.141 0.000 0.745 233 L CB -0.598 40.905 42.059 -0.927 0.000 0.898 233 L HN -0.139 nan 8.230 nan 0.000 0.433 234 V N -0.863 118.833 119.914 -0.362 0.000 2.295 234 V HA -0.278 3.842 4.120 0.001 0.000 0.246 234 V C 2.771 178.790 176.094 -0.124 0.000 1.049 234 V CA 1.860 64.056 62.300 -0.173 0.000 1.024 234 V CB -0.847 30.938 31.823 -0.063 0.000 0.648 234 V HN 0.632 nan 8.190 nan 0.000 0.447 235 S N -1.133 114.477 115.700 -0.149 0.000 2.359 235 S HA -0.309 4.162 4.470 0.001 0.000 0.223 235 S C 2.007 176.555 174.600 -0.085 0.000 1.039 235 S CA 2.341 60.469 58.200 -0.119 0.000 1.042 235 S CB -0.524 62.607 63.200 -0.115 0.000 0.915 235 S HN 0.686 nan 8.310 nan 0.000 0.439 236 Y N 1.919 122.075 120.300 -0.241 0.000 2.151 236 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 236 Y C 2.526 178.380 175.900 -0.076 0.000 1.166 236 Y CA 2.146 60.171 58.100 -0.126 0.000 1.163 236 Y CB -0.732 37.660 38.460 -0.114 0.000 0.974 236 Y HN 0.287 nan 8.280 nan 0.000 0.511 237 S N 0.567 116.261 115.700 -0.009 0.000 2.383 237 S HA -0.157 4.314 4.470 0.001 0.000 0.227 237 S C 1.985 176.526 174.600 -0.100 0.000 1.026 237 S CA 1.498 59.669 58.200 -0.048 0.000 0.981 237 S CB -0.459 62.751 63.200 0.016 0.000 0.818 237 S HN 0.507 nan 8.310 nan 0.000 0.472 238 I N 1.835 122.340 120.570 -0.108 0.000 2.163 238 I HA -0.276 3.895 4.170 0.001 0.000 0.243 238 I C 2.690 178.736 176.117 -0.118 0.000 1.085 238 I CA 1.295 62.523 61.300 -0.120 0.000 1.347 238 I CB -0.491 37.407 38.000 -0.169 0.000 1.044 238 I HN 0.348 nan 8.210 nan 0.000 0.408 239 Q N 0.589 120.304 119.800 -0.140 0.000 2.112 239 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 239 Q C 2.226 178.143 176.000 -0.138 0.000 0.987 239 Q CA 1.309 57.030 55.803 -0.136 0.000 0.858 239 Q CB -0.153 28.492 28.738 -0.155 0.000 0.905 239 Q HN 0.406 nan 8.270 nan 0.000 0.420 240 K N 0.212 120.494 120.400 -0.196 0.000 2.057 240 K HA -0.066 4.254 4.320 0.001 0.000 0.206 240 K C 2.175 178.764 176.600 -0.018 0.000 1.050 240 K CA 0.788 56.991 56.287 -0.140 0.000 0.935 240 K CB -0.533 31.847 32.500 -0.201 0.000 0.715 240 K HN 0.090 nan 8.250 nan 0.000 0.439 241 V N 2.075 121.976 119.914 -0.021 0.000 2.295 241 V HA -0.229 3.891 4.120 0.001 0.000 0.246 241 V C 2.408 178.520 176.094 0.030 0.000 1.049 241 V CA 1.472 63.794 62.300 0.036 0.000 1.024 241 V CB -0.442 31.376 31.823 -0.008 0.000 0.648 241 V HN 0.178 nan 8.190 nan 0.000 0.447 242 I N 0.778 121.332 120.570 -0.027 0.000 2.118 242 I HA -0.246 3.924 4.170 0.001 0.000 0.241 242 I C 2.620 178.715 176.117 -0.036 0.000 1.070 242 I CA 1.976 63.253 61.300 -0.039 0.000 1.327 242 I CB -1.000 36.980 38.000 -0.034 0.000 1.034 242 I HN 0.426 nan 8.210 nan 0.000 0.405 243 G N 0.265 109.057 108.800 -0.013 0.000 2.442 243 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 243 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 243 G C 1.595 176.504 174.900 0.014 0.000 1.141 243 G CA 0.616 45.715 45.100 -0.001 0.000 0.763 243 G HN 0.360 nan 8.290 nan 0.000 0.554 244 F N 2.362 122.252 119.950 -0.100 0.000 2.146 244 F HA 0.155 4.682 4.527 0.000 0.000 0.298 244 F C 2.745 178.428 175.800 -0.195 0.000 1.096 244 F CA 1.213 59.151 58.000 -0.104 0.000 1.275 244 F CB -0.334 38.626 39.000 -0.066 0.000 1.008 244 F HN 0.216 nan 8.300 nan 0.000 0.480 245 A N 0.533 123.127 122.820 -0.376 0.000 1.902 245 A HA -0.222 4.099 4.320 0.001 0.000 0.217 245 A C 2.200 179.279 177.584 -0.842 0.000 1.181 245 A CA 1.830 53.366 52.037 -0.835 0.000 0.623 245 A CB -0.762 17.657 19.000 -0.969 0.000 0.818 245 A HN 0.472 nan 8.150 nan 0.000 0.443 246 K N -1.121 119.065 120.400 -0.357 0.000 2.442 246 K HA 0.033 4.354 4.320 0.001 0.000 0.198 246 K C 1.370 177.929 176.600 -0.068 0.000 1.044 246 K CA 1.099 57.369 56.287 -0.028 0.000 0.948 246 K CB -0.163 32.355 32.500 0.030 0.000 0.762 246 K HN 0.517 nan 8.250 nan 0.000 0.472 247 M N 0.459 119.926 119.600 -0.221 0.000 2.371 247 M HA 0.158 4.638 4.480 0.001 0.000 0.246 247 M C 0.016 176.158 176.300 -0.263 0.000 1.103 247 M CA -0.070 55.112 55.300 -0.196 0.000 1.010 247 M CB 0.551 33.045 32.600 -0.177 0.000 1.457 247 M HN -0.024 nan 8.290 nan 0.000 0.486 248 I N 2.730 123.080 120.570 -0.365 0.000 2.598 248 I HA 0.046 4.217 4.170 0.001 0.000 0.284 248 I C -1.981 174.086 176.117 -0.083 0.000 1.140 248 I CA -1.684 59.441 61.300 -0.290 0.000 1.420 248 I CB 0.210 38.006 38.000 -0.340 0.000 1.387 248 I HN -0.188 nan 8.210 nan 0.000 0.553 249 P HA 0.031 nan 4.420 nan 0.000 0.260 249 P C 0.764 178.074 177.300 0.017 0.000 1.207 249 P CA 0.711 63.801 63.100 -0.017 0.000 0.780 249 P CB 0.420 32.107 31.700 -0.021 0.000 0.789 250 G N 2.963 111.782 108.800 0.032 0.000 2.232 250 G HA2 -0.356 3.605 3.960 0.001 0.000 0.226 250 G HA3 -0.356 3.605 3.960 0.001 0.000 0.226 250 G C 0.797 175.728 174.900 0.052 0.000 0.996 250 G CA 0.018 45.137 45.100 0.031 0.000 0.626 250 G HN 0.467 nan 8.290 nan 0.000 0.509 251 F N 1.781 121.693 119.950 -0.063 0.000 2.171 251 F HA 0.147 4.675 4.527 0.002 0.000 0.300 251 F C 2.616 178.386 175.800 -0.051 0.000 1.090 251 F CA 2.158 60.120 58.000 -0.063 0.000 1.293 251 F CB -0.075 38.871 39.000 -0.089 0.000 1.013 251 F HN 0.165 nan 8.300 nan 0.000 0.486 252 R N 0.049 120.567 120.500 0.029 0.000 2.189 252 R HA -0.120 4.221 4.340 0.001 0.000 0.223 252 R C 1.407 177.647 176.300 -0.100 0.000 1.092 252 R CA 1.243 57.316 56.100 -0.045 0.000 0.989 252 R CB -0.397 29.913 30.300 0.016 0.000 0.876 252 R HN 0.302 nan 8.270 nan 0.000 0.457 253 D N 0.466 120.812 120.400 -0.089 0.000 2.219 253 D HA -0.040 4.600 4.640 0.001 0.000 0.205 253 D C 0.579 176.808 176.300 -0.119 0.000 0.970 253 D CA 0.709 54.660 54.000 -0.082 0.000 0.851 253 D CB 0.039 40.807 40.800 -0.053 0.000 0.943 253 D HN 0.105 nan 8.370 nan 0.000 0.488 254 L N 1.075 122.180 121.223 -0.197 0.000 2.452 254 L HA 0.131 4.472 4.340 0.001 0.000 0.267 254 L C 1.030 177.778 176.870 -0.205 0.000 1.188 254 L CA -0.479 54.227 54.840 -0.222 0.000 0.821 254 L CB 0.310 42.160 42.059 -0.350 0.000 1.102 254 L HN 0.003 nan 8.230 nan 0.000 0.470 255 T N -2.006 112.456 114.554 -0.152 0.000 2.940 255 T HA 0.011 4.362 4.350 0.001 0.000 0.309 255 T C 1.271 175.885 174.700 -0.144 0.000 1.056 255 T CA -0.237 61.791 62.100 -0.120 0.000 1.137 255 T CB 0.980 69.798 68.868 -0.083 0.000 0.976 255 T HN 0.774 nan 8.240 nan 0.000 0.547 256 S N 0.931 116.565 115.700 -0.110 0.000 2.419 256 S HA -0.223 4.248 4.470 0.001 0.000 0.235 256 S C 1.734 176.287 174.600 -0.078 0.000 1.019 256 S CA 1.158 59.300 58.200 -0.097 0.000 0.982 256 S CB -0.669 62.496 63.200 -0.058 0.000 0.789 256 S HN 0.880 nan 8.310 nan 0.000 0.490 257 E N 1.267 121.427 120.200 -0.066 0.000 2.051 257 E HA -0.223 4.127 4.350 0.001 0.000 0.192 257 E C 1.327 177.894 176.600 -0.055 0.000 0.991 257 E CA 1.552 57.923 56.400 -0.049 0.000 0.799 257 E CB -0.229 29.447 29.700 -0.040 0.000 0.748 257 E HN 0.483 nan 8.360 nan 0.000 0.449 258 D N 0.245 120.595 120.400 -0.083 0.000 2.144 258 D HA -0.121 4.520 4.640 0.001 0.000 0.200 258 D C 2.046 178.281 176.300 -0.107 0.000 0.978 258 D CA 0.772 54.719 54.000 -0.088 0.000 0.833 258 D CB -0.125 40.611 40.800 -0.107 0.000 0.961 258 D HN 0.295 nan 8.370 nan 0.000 0.470 259 Q N -0.034 119.649 119.800 -0.195 0.000 2.096 259 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 259 Q C 2.366 178.404 176.000 0.063 0.000 0.982 259 Q CA 0.933 56.609 55.803 -0.213 0.000 0.850 259 Q CB -0.018 28.518 28.738 -0.337 0.000 0.901 259 Q HN 0.364 nan 8.270 nan 0.000 0.422 260 I N -0.251 120.329 120.570 0.015 0.000 2.353 260 I HA -0.214 3.957 4.170 0.001 0.000 0.248 260 I C 2.173 178.306 176.117 0.027 0.000 1.119 260 I CA 0.564 61.882 61.300 0.030 0.000 1.417 260 I CB -0.157 37.844 38.000 0.002 0.000 1.078 260 I HN 0.012 nan 8.210 nan 0.000 0.421 261 V N 1.143 121.065 119.914 0.014 0.000 2.332 261 V HA -0.276 3.845 4.120 0.001 0.000 0.248 261 V C 2.372 178.489 176.094 0.038 0.000 1.055 261 V CA 1.779 64.089 62.300 0.017 0.000 1.038 261 V CB -0.503 31.323 31.823 0.005 0.000 0.651 261 V HN 0.364 nan 8.190 nan 0.000 0.450 262 L N -1.051 120.213 121.223 0.067 0.000 2.027 262 L HA -0.143 4.198 4.340 0.001 0.000 0.206 262 L C 2.404 179.334 176.870 0.100 0.000 1.074 262 L CA 1.384 56.287 54.840 0.105 0.000 0.745 262 L CB -0.517 41.656 42.059 0.189 0.000 0.898 262 L HN 0.266 nan 8.230 nan 0.000 0.433 263 L N -0.265 121.032 121.223 0.123 0.000 2.046 263 L HA -0.236 4.105 4.340 0.001 0.000 0.208 263 L C 2.622 179.494 176.870 0.005 0.000 1.077 263 L CA 1.437 56.314 54.840 0.062 0.000 0.747 263 L CB -0.343 41.762 42.059 0.076 0.000 0.896 263 L HN 0.188 nan 8.230 nan 0.000 0.432 264 K N -0.605 119.797 120.400 0.002 0.000 2.155 264 K HA -0.102 4.219 4.320 0.001 0.000 0.203 264 K C 2.188 178.793 176.600 0.009 0.000 1.052 264 K CA 1.422 57.691 56.287 -0.030 0.000 0.948 264 K CB 0.106 32.592 32.500 -0.024 0.000 0.728 264 K HN 0.363 nan 8.250 nan 0.000 0.448 265 S N -0.761 114.955 115.700 0.027 0.000 2.486 265 S HA -0.040 4.430 4.470 0.001 0.000 0.220 265 S C 1.807 176.423 174.600 0.028 0.000 1.011 265 S CA 0.654 58.878 58.200 0.040 0.000 0.921 265 S CB 0.340 63.560 63.200 0.034 0.000 0.785 265 S HN 0.232 nan 8.310 nan 0.000 0.517 266 S N 1.651 117.361 115.700 0.016 0.000 2.486 266 S HA 0.439 4.909 4.470 0.001 0.000 0.220 266 S C 2.041 176.628 174.600 -0.021 0.000 1.011 266 S CA 0.332 58.529 58.200 -0.004 0.000 0.921 266 S CB -0.484 62.719 63.200 0.005 0.000 0.785 266 S HN 0.625 nan 8.310 nan 0.000 0.517 267 A N 2.636 125.449 122.820 -0.012 0.000 1.894 267 A HA -0.179 4.141 4.320 0.001 0.000 0.220 267 A C 2.131 179.694 177.584 -0.034 0.000 1.237 267 A CA 2.118 54.138 52.037 -0.029 0.000 0.660 267 A CB -1.188 17.765 19.000 -0.078 0.000 0.835 267 A HN 0.579 nan 8.150 nan 0.000 0.461 268 I N -0.029 120.530 120.570 -0.018 0.000 2.361 268 I HA -0.185 3.986 4.170 0.001 0.000 0.251 268 I C 2.179 178.129 176.117 -0.279 0.000 1.133 268 I CA 1.914 63.059 61.300 -0.259 0.000 1.413 268 I CB -0.399 37.155 38.000 -0.742 0.000 1.073 268 I HN 0.503 nan 8.210 nan 0.000 0.424 269 E N -0.540 119.543 120.200 -0.194 0.000 2.072 269 E HA -0.160 4.190 4.350 0.001 0.000 0.191 269 E C 2.231 178.758 176.600 -0.121 0.000 0.985 269 E CA 1.589 57.878 56.400 -0.185 0.000 0.801 269 E CB -0.138 29.479 29.700 -0.138 0.000 0.750 269 E HN 0.374 nan 8.360 nan 0.000 0.452 270 V N 1.344 121.210 119.914 -0.080 0.000 2.427 270 V HA -0.221 3.900 4.120 0.001 0.000 0.248 270 V C 2.210 178.285 176.094 -0.030 0.000 1.051 270 V CA 1.277 63.545 62.300 -0.052 0.000 1.048 270 V CB -0.392 31.405 31.823 -0.042 0.000 0.666 270 V HN 0.243 nan 8.190 nan 0.000 0.456 271 I N -0.531 120.008 120.570 -0.052 0.000 2.226 271 I HA -0.312 3.858 4.170 0.001 0.000 0.245 271 I C 2.521 178.633 176.117 -0.007 0.000 1.100 271 I CA 1.926 63.204 61.300 -0.036 0.000 1.374 271 I CB -0.238 37.698 38.000 -0.106 0.000 1.057 271 I HN 0.263 nan 8.210 nan 0.000 0.413 272 M N -0.279 119.285 119.600 -0.061 0.000 2.132 272 M HA -0.208 4.273 4.480 0.001 0.000 0.263 272 M C 2.308 178.753 176.300 0.242 0.000 1.065 272 M CA 1.756 57.071 55.300 0.024 0.000 1.122 272 M CB -0.279 32.224 32.600 -0.161 0.000 1.365 272 M HN 0.234 nan 8.290 nan 0.000 0.411 273 L N 0.137 121.471 121.223 0.184 0.000 1.994 273 L HA -0.226 4.115 4.340 0.001 0.000 0.208 273 L C 2.830 179.863 176.870 0.272 0.000 1.071 273 L CA 1.554 56.547 54.840 0.255 0.000 0.745 273 L CB -0.658 41.459 42.059 0.097 0.000 0.892 273 L HN 0.373 nan 8.230 nan 0.000 0.431 274 R N -0.017 120.597 120.500 0.190 0.000 2.148 274 R HA -0.122 4.219 4.340 0.001 0.000 0.227 274 R C 2.178 178.725 176.300 0.412 0.000 1.103 274 R CA 1.535 57.797 56.100 0.271 0.000 0.983 274 R CB -0.822 29.630 30.300 0.253 0.000 0.874 274 R HN 0.392 nan 8.270 nan 0.000 0.451 275 S N 0.601 116.543 115.700 0.405 0.000 2.469 275 S HA -0.160 4.310 4.470 0.001 0.000 0.238 275 S C 1.692 176.665 174.600 0.622 0.000 0.998 275 S CA 1.033 59.548 58.200 0.524 0.000 0.957 275 S CB -0.636 62.794 63.200 0.383 0.000 0.764 275 S HN 0.521 nan 8.310 nan 0.000 0.514 276 N N 1.348 120.294 118.700 0.410 0.000 2.223 276 N HA -0.175 4.566 4.740 0.001 0.000 0.185 276 N C 1.821 177.454 175.510 0.206 0.000 1.016 276 N CA 1.296 54.494 53.050 0.247 0.000 0.863 276 N CB -0.206 38.324 38.487 0.071 0.000 0.983 276 N HN 0.718 nan 8.380 nan 0.000 0.429 277 E N 0.083 120.390 120.200 0.178 0.000 2.204 277 E HA -0.119 4.232 4.350 0.001 0.000 0.195 277 E C 1.764 178.573 176.600 0.349 0.000 0.990 277 E CA 1.249 57.733 56.400 0.141 0.000 0.821 277 E CB 0.121 29.792 29.700 -0.048 0.000 0.750 277 E HN 0.418 nan 8.360 nan 0.000 0.477 278 S N -0.653 115.344 115.700 0.496 0.000 2.492 278 S HA 0.008 4.479 4.470 0.001 0.000 0.218 278 S C 0.567 175.343 174.600 0.294 0.000 1.016 278 S CA -0.582 57.871 58.200 0.422 0.000 0.916 278 S CB -0.209 63.210 63.200 0.365 0.000 0.791 278 S HN 0.213 nan 8.310 nan 0.000 0.513 279 F N 3.290 123.312 119.950 0.119 0.000 2.578 279 F HA 0.440 4.969 4.527 0.002 0.000 0.376 279 F C 0.410 176.123 175.800 -0.144 0.000 1.085 279 F CA 0.555 58.414 58.000 -0.235 0.000 1.260 279 F CB 0.827 39.581 39.000 -0.410 0.000 1.095 279 F HN 0.084 nan 8.300 nan 0.000 0.573 280 T N 7.062 121.152 114.554 -0.773 0.000 2.861 280 T HA 0.325 4.676 4.350 0.001 0.000 0.287 280 T C 0.606 174.905 174.700 -0.668 0.000 1.003 280 T CA -0.802 61.003 62.100 -0.492 0.000 0.977 280 T CB 1.129 69.836 68.868 -0.269 0.000 0.996 280 T HN 0.743 nan 8.240 nan 0.000 0.448 281 M N 2.615 122.024 119.600 -0.318 0.000 2.561 281 M HA 0.102 4.583 4.480 0.001 0.000 0.238 281 M C 0.729 176.931 176.300 -0.164 0.000 1.131 281 M CA 0.196 55.373 55.300 -0.205 0.000 1.046 281 M CB -0.003 32.567 32.600 -0.049 0.000 1.532 281 M HN 0.589 nan 8.290 nan 0.000 0.497 282 D N 1.784 122.078 120.400 -0.177 0.000 2.117 282 D HA -0.148 4.493 4.640 0.001 0.000 0.197 282 D C 1.046 177.270 176.300 -0.126 0.000 0.987 282 D CA 1.483 55.408 54.000 -0.125 0.000 0.829 282 D CB -0.057 40.676 40.800 -0.111 0.000 0.961 282 D HN 0.530 nan 8.370 nan 0.000 0.460 283 D N -1.888 118.405 120.400 -0.180 0.000 2.530 283 D HA 0.007 4.648 4.640 0.001 0.000 0.253 283 D C 0.174 176.361 176.300 -0.187 0.000 1.338 283 D CA -0.135 53.778 54.000 -0.145 0.000 0.806 283 D CB 0.043 40.776 40.800 -0.111 0.000 1.160 283 D HN -0.172 nan 8.370 nan 0.000 0.514 284 M N 0.585 119.988 119.600 -0.328 0.000 2.353 284 M HA -0.155 4.326 4.480 0.001 0.000 0.202 284 M C -0.380 175.632 176.300 -0.481 0.000 0.434 284 M CA 0.669 55.718 55.300 -0.417 0.000 0.477 284 M CB -3.099 29.454 32.600 -0.078 0.000 1.592 284 M HN 0.451 nan 8.290 nan 0.000 0.895 285 S N -1.700 113.598 115.700 -0.670 0.000 2.671 285 S HA 0.791 5.262 4.470 0.001 0.000 0.299 285 S C -0.662 173.653 174.600 -0.475 0.000 1.116 285 S CA -0.840 57.149 58.200 -0.352 0.000 0.912 285 S CB 2.268 65.410 63.200 -0.096 0.000 1.130 285 S HN 0.467 nan 8.310 nan 0.000 0.501 286 W N 1.995 123.354 121.300 0.099 0.000 2.367 286 W HA 0.312 4.972 4.660 0.001 0.000 0.329 286 W C -0.506 176.040 176.519 0.045 0.000 1.066 286 W CA -0.524 56.929 57.345 0.181 0.000 1.435 286 W CB 0.865 30.566 29.460 0.402 0.000 1.296 286 W HN 0.552 nan 8.180 nan 0.000 0.401 287 T N 2.953 117.557 114.554 0.084 0.000 2.811 287 T HA 0.138 4.489 4.350 0.001 0.000 0.309 287 T C 0.308 174.947 174.700 -0.103 0.000 1.005 287 T CA -0.134 61.949 62.100 -0.027 0.000 0.955 287 T CB 0.255 69.091 68.868 -0.053 0.000 0.970 287 T HN 0.324 nan 8.240 nan 0.000 0.496 288 C N 4.044 123.215 119.300 -0.215 0.000 2.361 288 C HA 0.688 5.149 4.460 0.001 0.000 0.336 288 C C 1.571 176.470 174.990 -0.152 0.000 1.406 288 C CA -0.653 58.053 59.018 -0.520 0.000 1.763 288 C CB -1.987 25.317 27.740 -0.726 0.000 2.761 288 C HN 1.270 nan 8.230 nan 0.000 0.566 289 G N 1.550 110.340 108.800 -0.017 0.000 2.660 289 G HA2 -0.097 3.864 3.960 0.001 0.000 0.247 289 G HA3 -0.097 3.864 3.960 0.001 0.000 0.247 289 G C -0.002 174.929 174.900 0.051 0.000 1.328 289 G CA -0.137 44.994 45.100 0.052 0.000 0.884 289 G HN 0.528 nan 8.290 nan 0.000 0.531 290 N N -1.668 117.068 118.700 0.061 0.000 1.352 290 N HA -0.279 4.462 4.740 0.001 0.000 0.096 290 N C 1.267 176.741 175.510 -0.060 0.000 0.792 290 N CA 1.799 54.857 53.050 0.013 0.000 0.831 290 N CB -0.647 37.861 38.487 0.036 0.000 0.865 290 N HN 1.024 nan 8.380 nan 0.000 0.716 291 Q N -0.102 119.623 119.800 -0.125 0.000 2.384 291 Q HA 0.064 4.405 4.340 0.001 0.000 0.264 291 Q C 0.382 176.251 176.000 -0.219 0.000 0.825 291 Q CA 0.266 55.987 55.803 -0.137 0.000 0.984 291 Q CB 0.291 28.965 28.738 -0.106 0.000 1.183 291 Q HN 0.451 nan 8.270 nan 0.000 0.537 292 D N -0.098 120.084 120.400 -0.364 0.000 2.149 292 D HA -0.113 4.528 4.640 0.001 0.000 0.201 292 D C 0.385 176.320 176.300 -0.609 0.000 0.972 292 D CA 1.261 54.924 54.000 -0.561 0.000 0.835 292 D CB 0.059 40.328 40.800 -0.885 0.000 0.966 292 D HN 0.373 nan 8.370 nan 0.000 0.476 293 Y N -0.062 120.118 120.300 -0.200 0.000 2.571 293 Y HA 0.238 4.788 4.550 0.001 0.000 0.275 293 Y C 0.606 176.067 175.900 -0.730 0.000 1.179 293 Y CA -0.471 57.402 58.100 -0.377 0.000 1.242 293 Y CB 0.141 38.570 38.460 -0.051 0.000 1.126 293 Y HN -0.273 nan 8.280 nan 0.000 0.524 294 K N 1.314 121.457 120.400 -0.428 0.000 2.248 294 K HA 0.241 4.561 4.320 0.001 0.000 0.281 294 K C -1.627 174.801 176.600 -0.286 0.000 1.054 294 K CA -0.419 55.682 56.287 -0.311 0.000 0.903 294 K CB 0.364 32.783 32.500 -0.135 0.000 1.077 294 K HN 0.189 nan 8.250 nan 0.000 0.474 295 Y N 3.835 124.283 120.300 0.247 0.000 2.417 295 Y HA 0.318 4.869 4.550 0.002 0.000 0.336 295 Y C 0.254 176.367 175.900 0.355 0.000 0.961 295 Y CA -1.063 57.211 58.100 0.291 0.000 1.215 295 Y CB 1.124 39.769 38.460 0.308 0.000 1.120 295 Y HN 0.449 nan 8.280 nan 0.000 0.499 296 R N 0.535 121.251 120.500 0.360 0.000 2.531 296 R HA 0.326 4.667 4.340 0.001 0.000 0.260 296 R C 1.023 177.525 176.300 0.337 0.000 1.144 296 R CA -0.585 55.689 56.100 0.291 0.000 1.171 296 R CB 0.416 30.813 30.300 0.162 0.000 1.199 296 R HN 0.523 nan 8.270 nan 0.000 0.594 297 V N 0.440 120.522 119.914 0.280 0.000 2.332 297 V HA -0.293 3.828 4.120 0.001 0.000 0.248 297 V C 2.174 178.385 176.094 0.196 0.000 1.055 297 V CA 2.445 64.897 62.300 0.254 0.000 1.038 297 V CB -0.769 31.171 31.823 0.194 0.000 0.651 297 V HN 0.980 nan 8.190 nan 0.000 0.450 298 S N -0.189 115.607 115.700 0.160 0.000 2.383 298 S HA -0.267 4.203 4.470 0.001 0.000 0.229 298 S C 1.678 176.363 174.600 0.141 0.000 1.030 298 S CA 1.662 59.940 58.200 0.129 0.000 1.002 298 S CB -0.569 62.691 63.200 0.100 0.000 0.829 298 S HN 0.610 nan 8.310 nan 0.000 0.467 299 D N 1.521 122.026 120.400 0.174 0.000 2.144 299 D HA -0.042 4.599 4.640 0.001 0.000 0.199 299 D C 2.127 178.530 176.300 0.172 0.000 0.984 299 D CA 1.293 55.406 54.000 0.188 0.000 0.834 299 D CB -0.363 40.599 40.800 0.270 0.000 0.955 299 D HN 0.417 nan 8.370 nan 0.000 0.465 300 V N 1.310 121.328 119.914 0.174 0.000 2.548 300 V HA -0.179 3.942 4.120 0.001 0.000 0.249 300 V C 2.727 178.952 176.094 0.218 0.000 1.055 300 V CA 1.926 64.317 62.300 0.152 0.000 1.065 300 V CB -1.035 30.847 31.823 0.099 0.000 0.681 300 V HN 0.324 nan 8.190 nan 0.000 0.462 301 T N -1.420 113.242 114.554 0.179 0.000 2.821 301 T HA -0.198 4.152 4.350 0.001 0.000 0.267 301 T C 1.787 176.558 174.700 0.118 0.000 1.046 301 T CA 1.198 63.389 62.100 0.152 0.000 1.139 301 T CB -0.391 68.546 68.868 0.115 0.000 0.871 301 T HN 0.408 nan 8.240 nan 0.000 0.454 302 K N 1.353 121.821 120.400 0.114 0.000 2.442 302 K HA 0.195 4.515 4.320 0.001 0.000 0.198 302 K C 2.113 178.770 176.600 0.094 0.000 1.044 302 K CA 0.840 57.181 56.287 0.090 0.000 0.948 302 K CB -0.194 32.362 32.500 0.092 0.000 0.762 302 K HN 0.519 nan 8.250 nan 0.000 0.472 303 A N 0.055 122.961 122.820 0.143 0.000 2.308 303 A HA 0.272 4.592 4.320 0.001 0.000 0.217 303 A C 1.124 178.753 177.584 0.074 0.000 1.216 303 A CA 0.539 52.674 52.037 0.164 0.000 0.864 303 A CB 0.109 19.268 19.000 0.266 0.000 0.902 303 A HN 0.323 nan 8.150 nan 0.000 0.499 304 G N -1.609 107.195 108.800 0.007 0.000 2.130 304 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 304 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 304 G C -0.246 174.423 174.900 -0.384 0.000 0.999 304 G CA -0.063 44.917 45.100 -0.200 0.000 0.686 304 G HN 0.300 nan 8.290 nan 0.000 0.515 305 F N 1.554 121.498 119.950 -0.010 0.000 2.480 305 F HA 0.703 5.230 4.527 0.000 0.000 0.329 305 F C 0.941 176.748 175.800 0.013 0.000 1.091 305 F CA -0.228 57.767 58.000 -0.008 0.000 0.972 305 F CB 2.033 41.040 39.000 0.011 0.000 1.150 305 F HN 0.260 nan 8.300 nan 0.000 0.467 306 S N 1.902 117.709 115.700 0.178 0.000 2.693 306 S HA 0.358 4.829 4.470 0.001 0.000 0.276 306 S C 0.629 175.305 174.600 0.127 0.000 1.192 306 S CA -0.697 57.571 58.200 0.114 0.000 0.994 306 S CB 1.062 64.300 63.200 0.063 0.000 1.012 306 S HN 0.526 nan 8.310 nan 0.000 0.550 307 L N 1.109 122.391 121.223 0.097 0.000 2.353 307 L HA 0.037 4.377 4.340 0.001 0.000 0.220 307 L C 2.537 179.458 176.870 0.084 0.000 1.133 307 L CA 1.402 56.298 54.840 0.093 0.000 0.798 307 L CB -1.247 40.858 42.059 0.077 0.000 0.922 307 L HN 0.726 nan 8.230 nan 0.000 0.445 308 E N -0.877 119.369 120.200 0.076 0.000 2.204 308 E HA -0.215 4.135 4.350 0.001 0.000 0.195 308 E C 2.080 178.724 176.600 0.073 0.000 0.990 308 E CA 1.052 57.492 56.400 0.065 0.000 0.821 308 E CB -0.005 29.728 29.700 0.054 0.000 0.750 308 E HN 0.374 nan 8.360 nan 0.000 0.477 309 L N -0.212 121.068 121.223 0.096 0.000 2.286 309 L HA 0.116 4.457 4.340 0.001 0.000 0.203 309 L C 2.033 178.956 176.870 0.089 0.000 1.068 309 L CA 0.873 55.768 54.840 0.092 0.000 0.811 309 L CB -0.087 42.048 42.059 0.127 0.000 0.989 309 L HN -0.068 nan 8.230 nan 0.000 0.467 310 I N -0.340 120.298 120.570 0.114 0.000 2.286 310 I HA -0.196 3.975 4.170 0.001 0.000 0.245 310 I C 2.277 178.485 176.117 0.151 0.000 1.104 310 I CA 1.220 62.607 61.300 0.145 0.000 1.397 310 I CB -0.372 37.728 38.000 0.167 0.000 1.072 310 I HN 0.294 nan 8.210 nan 0.000 0.417 311 E N 0.770 121.041 120.200 0.118 0.000 2.077 311 E HA -0.180 4.170 4.350 0.001 0.000 0.193 311 E C -0.539 176.116 176.600 0.091 0.000 0.989 311 E CA 1.301 57.762 56.400 0.102 0.000 0.800 311 E CB -0.889 28.860 29.700 0.081 0.000 0.746 311 E HN 0.432 nan 8.360 nan 0.000 0.452 312 P HA -0.127 nan 4.420 nan 0.000 0.221 312 P C 1.365 178.728 177.300 0.104 0.000 1.150 312 P CA 0.651 63.798 63.100 0.077 0.000 0.800 312 P CB 0.079 31.812 31.700 0.054 0.000 0.787 313 L N -0.545 120.745 121.223 0.112 0.000 2.027 313 L HA -0.110 4.231 4.340 0.001 0.000 0.206 313 L C 2.029 179.003 176.870 0.173 0.000 1.074 313 L CA 1.903 56.839 54.840 0.159 0.000 0.745 313 L CB -1.257 40.904 42.059 0.169 0.000 0.898 313 L HN -0.155 nan 8.230 nan 0.000 0.433 314 I N -0.047 120.598 120.570 0.126 0.000 2.226 314 I HA -0.304 3.867 4.170 0.001 0.000 0.245 314 I C 2.511 178.592 176.117 -0.060 0.000 1.100 314 I CA 1.429 62.725 61.300 -0.007 0.000 1.374 314 I CB -1.131 36.932 38.000 0.105 0.000 1.057 314 I HN 0.434 nan 8.210 nan 0.000 0.413 315 K N 0.612 121.029 120.400 0.029 0.000 2.057 315 K HA -0.241 4.080 4.320 0.001 0.000 0.207 315 K C 2.314 178.918 176.600 0.007 0.000 1.049 315 K CA 1.494 57.795 56.287 0.023 0.000 0.931 315 K CB -0.315 32.217 32.500 0.053 0.000 0.714 315 K HN 0.160 nan 8.250 nan 0.000 0.440 316 F N 1.731 121.628 119.950 -0.089 0.000 2.134 316 F HA -0.203 4.325 4.527 0.002 0.000 0.299 316 F C 2.182 177.880 175.800 -0.169 0.000 1.097 316 F CA 1.329 59.271 58.000 -0.098 0.000 1.264 316 F CB -0.093 38.866 39.000 -0.068 0.000 1.001 316 F HN 0.074 nan 8.300 nan 0.000 0.479 317 Q N 0.354 119.924 119.800 -0.383 0.000 2.084 317 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 317 Q C 2.592 178.213 176.000 -0.631 0.000 0.978 317 Q CA 1.738 57.083 55.803 -0.763 0.000 0.844 317 Q CB -0.980 26.848 28.738 -1.518 0.000 0.898 317 Q HN 0.430 nan 8.270 nan 0.000 0.426 318 V N 0.490 120.167 119.914 -0.395 0.000 2.307 318 V HA -0.173 3.947 4.120 0.001 0.000 0.245 318 V C 2.369 178.370 176.094 -0.155 0.000 1.045 318 V CA 1.945 64.165 62.300 -0.134 0.000 1.024 318 V CB -1.242 30.568 31.823 -0.022 0.000 0.651 318 V HN 0.448 nan 8.190 nan 0.000 0.449 319 G N -0.212 108.472 108.800 -0.194 0.000 2.469 319 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 319 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 319 G C 1.587 176.349 174.900 -0.230 0.000 1.150 319 G CA 1.305 46.300 45.100 -0.175 0.000 0.763 319 G HN 0.441 nan 8.290 nan 0.000 0.561 320 L N 0.201 121.183 121.223 -0.402 0.000 2.109 320 L HA 0.236 4.577 4.340 0.001 0.000 0.207 320 L C 2.581 179.325 176.870 -0.210 0.000 1.086 320 L CA 1.933 56.546 54.840 -0.379 0.000 0.760 320 L CB -0.382 41.285 42.059 -0.654 0.000 0.910 320 L HN 0.129 nan 8.230 nan 0.000 0.437 321 K N -0.021 120.270 120.400 -0.181 0.000 2.097 321 K HA -0.128 4.192 4.320 0.001 0.000 0.205 321 K C 1.962 178.536 176.600 -0.043 0.000 1.050 321 K CA 1.478 57.720 56.287 -0.075 0.000 0.938 321 K CB -0.046 32.454 32.500 -0.001 0.000 0.718 321 K HN 0.258 nan 8.250 nan 0.000 0.442 322 K N 0.123 120.492 120.400 -0.052 0.000 2.439 322 K HA 0.013 4.334 4.320 0.001 0.000 0.197 322 K C 1.534 178.126 176.600 -0.015 0.000 1.041 322 K CA 0.549 56.821 56.287 -0.025 0.000 0.970 322 K CB 0.046 32.529 32.500 -0.028 0.000 0.773 322 K HN 0.160 nan 8.250 nan 0.000 0.479 323 L N 0.896 122.100 121.223 -0.031 0.000 2.376 323 L HA -0.066 4.275 4.340 0.001 0.000 0.219 323 L C -0.070 176.831 176.870 0.052 0.000 1.133 323 L CA 0.211 55.044 54.840 -0.012 0.000 0.816 323 L CB -0.535 41.500 42.059 -0.041 0.000 0.933 323 L HN 0.320 nan 8.230 nan 0.000 0.449 324 N N 1.235 119.968 118.700 0.054 0.000 2.705 324 N HA -0.185 4.556 4.740 0.001 0.000 0.255 324 N C -0.239 175.393 175.510 0.202 0.000 1.008 324 N CA 0.654 53.765 53.050 0.103 0.000 0.742 324 N CB -1.427 37.131 38.487 0.119 0.000 0.906 324 N HN 0.319 nan 8.380 nan 0.000 0.541 325 L N 1.016 122.326 121.223 0.146 0.000 2.453 325 L HA 0.077 4.418 4.340 0.001 0.000 0.272 325 L C 1.510 178.550 176.870 0.283 0.000 1.182 325 L CA 0.029 54.997 54.840 0.213 0.000 0.858 325 L CB 0.275 42.403 42.059 0.114 0.000 1.120 325 L HN 0.198 nan 8.230 nan 0.000 0.474 326 H N 1.897 121.066 119.070 0.166 0.000 2.771 326 H HA -0.065 4.492 4.556 0.001 0.000 0.364 326 H C 0.680 176.034 175.328 0.043 0.000 1.133 326 H CA -0.241 55.876 56.048 0.115 0.000 1.423 326 H CB 1.275 31.172 29.762 0.226 0.000 1.425 326 H HN 0.674 nan 8.280 nan 0.000 0.606 327 E N 2.116 122.387 120.200 0.118 0.000 2.118 327 E HA -0.234 4.117 4.350 0.001 0.000 0.195 327 E C 1.203 177.798 176.600 -0.008 0.000 0.992 327 E CA 1.431 57.861 56.400 0.051 0.000 0.804 327 E CB 0.218 29.951 29.700 0.054 0.000 0.741 327 E HN 0.618 nan 8.360 nan 0.000 0.458 328 E N 0.621 120.786 120.200 -0.058 0.000 2.058 328 E HA -0.213 4.138 4.350 0.001 0.000 0.194 328 E C 1.921 178.360 176.600 -0.268 0.000 0.997 328 E CA 1.698 57.944 56.400 -0.258 0.000 0.801 328 E CB -0.065 29.260 29.700 -0.626 0.000 0.746 328 E HN 0.358 nan 8.360 nan 0.000 0.450 329 E N -0.740 119.347 120.200 -0.188 0.000 2.106 329 E HA -0.200 4.150 4.350 0.001 0.000 0.192 329 E C 1.951 178.545 176.600 -0.010 0.000 0.984 329 E CA 1.097 57.455 56.400 -0.070 0.000 0.806 329 E CB -0.119 29.611 29.700 0.049 0.000 0.750 329 E HN 0.323 nan 8.360 nan 0.000 0.458 330 H N 0.485 119.495 119.070 -0.100 0.000 2.353 330 H HA -0.099 4.458 4.556 0.002 0.000 0.300 330 H C 2.015 177.223 175.328 -0.200 0.000 1.090 330 H CA 1.864 57.826 56.048 -0.144 0.000 1.327 330 H CB -0.077 29.577 29.762 -0.180 0.000 1.383 330 H HN 0.116 nan 8.280 nan 0.000 0.508 331 V N -1.388 118.349 119.914 -0.295 0.000 2.591 331 V HA -0.061 4.060 4.120 0.001 0.000 0.249 331 V C 2.383 178.429 176.094 -0.081 0.000 1.053 331 V CA 1.435 63.561 62.300 -0.290 0.000 1.068 331 V CB -0.803 30.918 31.823 -0.171 0.000 0.689 331 V HN 0.340 nan 8.190 nan 0.000 0.462 332 L N -0.676 120.499 121.223 -0.081 0.000 2.093 332 L HA -0.036 4.305 4.340 0.001 0.000 0.208 332 L C 2.524 179.385 176.870 -0.015 0.000 1.085 332 L CA 1.533 56.355 54.840 -0.030 0.000 0.755 332 L CB -0.462 41.572 42.059 -0.041 0.000 0.904 332 L HN 0.367 nan 8.230 nan 0.000 0.435 333 L N -0.529 120.665 121.223 -0.048 0.000 2.046 333 L HA -0.217 4.123 4.340 0.001 0.000 0.208 333 L C 2.428 179.270 176.870 -0.047 0.000 1.077 333 L CA 1.786 56.604 54.840 -0.036 0.000 0.747 333 L CB -0.301 41.736 42.059 -0.036 0.000 0.896 333 L HN 0.184 nan 8.230 nan 0.000 0.432 334 M N -1.398 118.135 119.600 -0.112 0.000 2.117 334 M HA -0.171 4.310 4.480 0.001 0.000 0.262 334 M C 2.290 178.638 176.300 0.080 0.000 1.065 334 M CA 1.682 56.939 55.300 -0.073 0.000 1.114 334 M CB -0.611 31.841 32.600 -0.246 0.000 1.361 334 M HN 0.416 nan 8.290 nan 0.000 0.408 335 A N 0.735 123.633 122.820 0.130 0.000 1.902 335 A HA -0.127 4.194 4.320 0.001 0.000 0.217 335 A C 2.057 179.660 177.584 0.032 0.000 1.181 335 A CA 1.449 53.532 52.037 0.077 0.000 0.623 335 A CB -0.858 18.155 19.000 0.022 0.000 0.818 335 A HN 0.441 nan 8.150 nan 0.000 0.443 336 I N -0.886 119.703 120.570 0.032 0.000 2.226 336 I HA -0.294 3.876 4.170 0.001 0.000 0.245 336 I C 2.686 178.820 176.117 0.028 0.000 1.100 336 I CA 1.189 62.510 61.300 0.035 0.000 1.374 336 I CB -0.450 37.576 38.000 0.044 0.000 1.057 336 I HN 0.563 nan 8.210 nan 0.000 0.413 337 C N 1.277 120.588 119.300 0.018 0.000 2.413 337 C HA -0.191 4.269 4.460 0.001 0.000 0.276 337 C C 2.737 177.738 174.990 0.018 0.000 1.236 337 C CA 1.089 60.112 59.018 0.008 0.000 1.735 337 C CB -0.862 26.875 27.740 -0.006 0.000 2.031 337 C HN 0.406 nan 8.230 nan 0.000 0.474 338 I N 0.774 121.359 120.570 0.025 0.000 2.163 338 I HA -0.083 4.088 4.170 0.001 0.000 0.240 338 I C 1.025 177.189 176.117 0.078 0.000 1.081 338 I CA 1.134 62.452 61.300 0.031 0.000 1.353 338 I CB -0.353 37.630 38.000 -0.027 0.000 1.054 338 I HN 0.067 nan 8.210 nan 0.000 0.407 339 V N 2.201 122.165 119.914 0.083 0.000 2.149 339 V HA 0.112 4.233 4.120 0.001 0.000 0.245 339 V C -0.157 175.979 176.094 0.069 0.000 1.349 339 V CA 0.079 62.447 62.300 0.114 0.000 1.289 339 V CB -0.914 30.982 31.823 0.121 0.000 1.401 339 V HN 0.176 nan 8.190 nan 0.000 0.501 340 S N 6.081 121.817 115.700 0.060 0.000 2.498 340 S HA 0.412 4.883 4.470 0.001 0.000 0.317 340 S C -1.458 173.162 174.600 0.032 0.000 1.090 340 S CA -0.957 57.266 58.200 0.039 0.000 1.089 340 S CB 2.176 65.393 63.200 0.028 0.000 0.997 340 S HN 0.456 nan 8.310 nan 0.000 0.470 341 P HA -0.069 nan 4.420 nan 0.000 0.221 341 P C 0.171 177.480 177.300 0.015 0.000 1.150 341 P CA 0.928 64.039 63.100 0.018 0.000 0.800 341 P CB -0.146 31.563 31.700 0.016 0.000 0.787 342 D N 0.305 120.714 120.400 0.015 0.000 3.057 342 D HA 0.081 4.721 4.640 0.001 0.000 0.246 342 D C 0.059 176.366 176.300 0.012 0.000 1.238 342 D CA -0.280 53.728 54.000 0.012 0.000 0.949 342 D CB -0.071 40.735 40.800 0.010 0.000 1.086 342 D HN -0.010 nan 8.370 nan 0.000 0.487 343 R N 0.994 121.502 120.500 0.014 0.000 2.637 343 R HA 0.446 4.787 4.340 0.001 0.000 0.291 343 R C -2.761 173.547 176.300 0.014 0.000 0.963 343 R CA -1.947 54.162 56.100 0.016 0.000 0.901 343 R CB 1.337 31.650 30.300 0.022 0.000 1.160 343 R HN 0.088 nan 8.270 nan 0.000 0.457 344 P HA 0.156 nan 4.420 nan 0.000 0.271 344 P C 0.556 177.864 177.300 0.012 0.000 1.226 344 P CA 0.398 63.506 63.100 0.014 0.000 0.765 344 P CB 0.608 32.318 31.700 0.017 0.000 0.835 345 G N 1.641 110.446 108.800 0.008 0.000 2.163 345 G HA2 -0.161 3.800 3.960 0.001 0.000 0.213 345 G HA3 -0.161 3.800 3.960 0.001 0.000 0.213 345 G C 0.024 174.924 174.900 -0.000 0.000 0.991 345 G CA -0.067 45.036 45.100 0.005 0.000 0.653 345 G HN 0.674 nan 8.290 nan 0.000 0.518 346 V N -1.731 118.183 119.914 0.000 0.000 2.583 346 V HA 0.669 4.790 4.120 0.001 0.000 0.287 346 V C 1.225 177.313 176.094 -0.010 0.000 1.051 346 V CA -0.127 62.170 62.300 -0.006 0.000 1.010 346 V CB 1.755 33.577 31.823 -0.002 0.000 0.988 346 V HN 0.206 nan 8.190 nan 0.000 0.478 347 Q N 1.600 121.389 119.800 -0.018 0.000 1.909 347 Q HA 0.027 4.367 4.340 0.001 0.000 0.209 347 Q C 0.602 176.590 176.000 -0.020 0.000 0.974 347 Q CA 1.138 56.929 55.803 -0.020 0.000 0.851 347 Q CB -0.080 28.642 28.738 -0.026 0.000 0.904 347 Q HN 0.981 nan 8.270 nan 0.000 0.445 348 D N 0.539 120.922 120.400 -0.027 0.000 2.551 348 D HA 0.200 4.840 4.640 0.001 0.000 0.223 348 D C 0.388 176.676 176.300 -0.020 0.000 1.144 348 D CA -0.009 53.976 54.000 -0.025 0.000 1.025 348 D CB 0.453 41.233 40.800 -0.034 0.000 1.085 348 D HN 0.276 nan 8.370 nan 0.000 0.506 349 A N 2.614 125.427 122.820 -0.012 0.000 2.019 349 A HA -0.063 4.258 4.320 0.001 0.000 0.219 349 A C 2.151 179.734 177.584 -0.003 0.000 1.164 349 A CA 1.515 53.549 52.037 -0.005 0.000 0.644 349 A CB -0.165 18.834 19.000 -0.001 0.000 0.805 349 A HN 0.514 nan 8.150 nan 0.000 0.449 350 A N -0.486 122.331 122.820 -0.006 0.000 1.930 350 A HA 0.003 4.324 4.320 0.001 0.000 0.217 350 A C 2.163 179.744 177.584 -0.006 0.000 1.175 350 A CA 1.365 53.399 52.037 -0.004 0.000 0.627 350 A CB -0.457 18.539 19.000 -0.006 0.000 0.815 350 A HN 0.496 nan 8.150 nan 0.000 0.443 351 L N -0.504 120.712 121.223 -0.013 0.000 2.072 351 L HA -0.101 4.240 4.340 0.001 0.000 0.205 351 L C 2.401 179.265 176.870 -0.011 0.000 1.079 351 L CA 1.202 56.032 54.840 -0.017 0.000 0.752 351 L CB -0.273 41.767 42.059 -0.032 0.000 0.906 351 L HN 0.415 nan 8.230 nan 0.000 0.436 352 I N -0.296 120.268 120.570 -0.009 0.000 2.179 352 I HA -0.339 3.832 4.170 0.001 0.000 0.242 352 I C 2.457 178.585 176.117 0.018 0.000 1.088 352 I CA 1.475 62.779 61.300 0.006 0.000 1.357 352 I CB -0.350 37.655 38.000 0.009 0.000 1.051 352 I HN 0.338 nan 8.210 nan 0.000 0.409 353 E N 1.181 121.389 120.200 0.014 0.000 2.110 353 E HA -0.234 4.117 4.350 0.001 0.000 0.193 353 E C 2.274 178.885 176.600 0.018 0.000 0.988 353 E CA 1.217 57.628 56.400 0.019 0.000 0.804 353 E CB 0.000 29.709 29.700 0.015 0.000 0.745 353 E HN 0.500 nan 8.360 nan 0.000 0.458 354 A N 0.740 123.567 122.820 0.011 0.000 1.898 354 A HA -0.144 4.177 4.320 0.001 0.000 0.216 354 A C 2.085 179.677 177.584 0.013 0.000 1.181 354 A CA 1.161 53.203 52.037 0.009 0.000 0.620 354 A CB -0.473 18.528 19.000 0.002 0.000 0.819 354 A HN 0.290 nan 8.150 nan 0.000 0.442 355 I N -0.865 119.715 120.570 0.016 0.000 2.252 355 I HA -0.259 3.912 4.170 0.001 0.000 0.245 355 I C 2.762 178.897 176.117 0.030 0.000 1.102 355 I CA 1.579 62.893 61.300 0.024 0.000 1.385 355 I CB -0.345 37.676 38.000 0.035 0.000 1.064 355 I HN 0.479 nan 8.210 nan 0.000 0.414 356 Q N 0.961 120.782 119.800 0.036 0.000 2.084 356 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 356 Q C 1.672 177.697 176.000 0.042 0.000 0.978 356 Q CA 2.010 57.839 55.803 0.042 0.000 0.844 356 Q CB 0.034 28.799 28.738 0.045 0.000 0.898 356 Q HN 0.423 nan 8.270 nan 0.000 0.426 357 D N -0.161 120.259 120.400 0.034 0.000 2.149 357 D HA -0.176 4.465 4.640 0.001 0.000 0.198 357 D C 1.831 178.143 176.300 0.019 0.000 0.990 357 D CA 1.066 55.084 54.000 0.029 0.000 0.839 357 D CB -0.182 40.631 40.800 0.020 0.000 0.948 357 D HN 0.217 nan 8.370 nan 0.000 0.460 358 R N 0.070 120.580 120.500 0.017 0.000 2.096 358 R HA -0.044 4.296 4.340 0.001 0.000 0.235 358 R C 2.213 178.521 176.300 0.013 0.000 1.127 358 R CA 0.792 56.899 56.100 0.011 0.000 0.968 358 R CB -0.176 30.130 30.300 0.010 0.000 0.861 358 R HN 0.189 nan 8.270 nan 0.000 0.440 359 L N -0.287 120.949 121.223 0.020 0.000 2.109 359 L HA -0.087 4.253 4.340 0.001 0.000 0.207 359 L C 2.430 179.322 176.870 0.037 0.000 1.086 359 L CA 1.089 55.943 54.840 0.023 0.000 0.760 359 L CB -0.240 41.834 42.059 0.025 0.000 0.910 359 L HN 0.162 nan 8.230 nan 0.000 0.437 360 S N -0.082 115.649 115.700 0.051 0.000 2.368 360 S HA -0.115 4.356 4.470 0.001 0.000 0.224 360 S C 1.755 176.340 174.600 -0.025 0.000 1.029 360 S CA 1.084 59.329 58.200 0.074 0.000 0.988 360 S CB -0.307 62.963 63.200 0.117 0.000 0.838 360 S HN 0.432 nan 8.310 nan 0.000 0.462 361 N N 1.459 120.140 118.700 -0.032 0.000 2.104 361 N HA -0.081 4.660 4.740 0.001 0.000 0.190 361 N C 1.791 177.280 175.510 -0.036 0.000 1.024 361 N CA 1.589 54.604 53.050 -0.059 0.000 0.853 361 N CB -1.034 37.434 38.487 -0.032 0.000 1.008 361 N HN 0.363 nan 8.380 nan 0.000 0.424 362 T N 1.942 116.495 114.554 -0.002 0.000 2.684 362 T HA -0.134 4.216 4.350 0.001 0.000 0.267 362 T C 2.007 176.739 174.700 0.053 0.000 1.036 362 T CA 0.798 62.914 62.100 0.027 0.000 1.148 362 T CB -0.405 68.478 68.868 0.024 0.000 0.863 362 T HN 0.102 nan 8.240 nan 0.000 0.436 363 L N 1.056 122.301 121.223 0.037 0.000 2.017 363 L HA -0.075 4.265 4.340 0.001 0.000 0.208 363 L C 2.523 179.419 176.870 0.044 0.000 1.073 363 L CA 1.759 56.642 54.840 0.072 0.000 0.745 363 L CB -0.768 41.363 42.059 0.119 0.000 0.894 363 L HN 0.237 nan 8.230 nan 0.000 0.432 364 Q N -1.200 118.521 119.800 -0.132 0.000 2.096 364 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 364 Q C 1.956 177.898 176.000 -0.096 0.000 0.982 364 Q CA 2.293 57.942 55.803 -0.256 0.000 0.850 364 Q CB -0.351 28.109 28.738 -0.463 0.000 0.901 364 Q HN 0.580 nan 8.270 nan 0.000 0.422 365 T N 0.149 114.678 114.554 -0.042 0.000 2.777 365 T HA -0.189 4.161 4.350 0.001 0.000 0.266 365 T C 1.468 176.188 174.700 0.032 0.000 1.040 365 T CA 1.241 63.336 62.100 -0.007 0.000 1.141 365 T CB -0.472 68.400 68.868 0.007 0.000 0.868 365 T HN 0.357 nan 8.240 nan 0.000 0.444 366 Y N 1.665 121.950 120.300 -0.024 0.000 2.145 366 Y HA -0.131 4.420 4.550 0.001 0.000 0.286 366 Y C 2.045 177.944 175.900 -0.002 0.000 1.145 366 Y CA 1.072 59.171 58.100 -0.001 0.000 1.148 366 Y CB -0.470 37.999 38.460 0.015 0.000 0.981 366 Y HN 0.134 nan 8.280 nan 0.000 0.507 367 I N -0.044 120.597 120.570 0.117 0.000 2.163 367 I HA -0.345 3.825 4.170 0.001 0.000 0.243 367 I C 2.476 178.566 176.117 -0.044 0.000 1.085 367 I CA 1.715 63.035 61.300 0.033 0.000 1.347 367 I CB -0.392 37.631 38.000 0.039 0.000 1.044 367 I HN 0.107 nan 8.210 nan 0.000 0.408 368 R N 0.026 120.497 120.500 -0.048 0.000 2.148 368 R HA -0.136 4.205 4.340 0.001 0.000 0.227 368 R C 1.965 178.227 176.300 -0.063 0.000 1.103 368 R CA 1.602 57.673 56.100 -0.048 0.000 0.983 368 R CB -0.218 30.054 30.300 -0.046 0.000 0.874 368 R HN 0.645 nan 8.270 nan 0.000 0.451 369 C N -1.968 117.268 119.300 -0.106 0.000 3.385 369 C HA 0.477 4.937 4.460 0.001 0.000 0.288 369 C C 1.271 176.155 174.990 -0.176 0.000 1.429 369 C CA -0.785 58.166 59.018 -0.111 0.000 1.778 369 C CB 0.372 28.061 27.740 -0.083 0.000 2.503 369 C HN 0.181 nan 8.230 nan 0.000 0.646 370 R N -0.637 119.693 120.500 -0.282 0.000 2.576 370 R HA 0.217 4.558 4.340 0.001 0.000 0.237 370 R C -0.459 175.707 176.300 -0.223 0.000 0.917 370 R CA 0.102 55.985 56.100 -0.363 0.000 1.002 370 R CB -0.347 29.414 30.300 -0.898 0.000 1.428 370 R HN 0.617 nan 8.270 nan 0.000 0.603 371 H N 3.449 122.368 119.070 -0.252 0.000 2.604 371 H HA 0.253 4.810 4.556 0.002 0.000 0.306 371 H C -2.112 173.181 175.328 -0.059 0.000 1.075 371 H CA -1.471 54.481 56.048 -0.160 0.000 1.357 371 H CB 1.344 30.992 29.762 -0.191 0.000 1.426 371 H HN -0.097 nan 8.280 nan 0.000 0.470 372 P HA 0.217 nan 4.420 nan 0.000 0.281 372 P C -2.765 174.609 177.300 0.123 0.000 1.249 372 P CA -1.869 61.259 63.100 0.048 0.000 0.810 372 P CB 1.016 32.716 31.700 0.001 0.000 1.008 373 P HA 0.161 nan 4.420 nan 0.000 0.272 373 P C -1.583 175.757 177.300 0.067 0.000 1.230 373 P CA -0.825 62.318 63.100 0.071 0.000 0.788 373 P CB -0.776 30.947 31.700 0.039 0.000 0.949 374 P HA 0.142 nan 4.420 nan 0.000 0.261 374 P C 1.112 178.446 177.300 0.058 0.000 1.352 374 P CA 0.353 63.483 63.100 0.050 0.000 0.891 374 P CB -0.061 31.658 31.700 0.032 0.000 1.383 375 G N 0.218 109.086 108.800 0.112 0.000 2.650 375 G HA2 -0.139 3.822 3.960 0.001 0.000 0.214 375 G HA3 -0.139 3.822 3.960 0.001 0.000 0.214 375 G C 1.519 176.389 174.900 -0.050 0.000 1.136 375 G CA 0.575 45.739 45.100 0.106 0.000 0.789 375 G HN 0.387 nan 8.290 nan 0.000 0.536 376 S N -0.199 115.523 115.700 0.037 0.000 2.425 376 S HA 0.059 4.529 4.470 0.001 0.000 0.225 376 S C 1.455 176.014 174.600 -0.068 0.000 1.024 376 S CA 0.635 58.791 58.200 -0.075 0.000 0.951 376 S CB -0.440 62.799 63.200 0.066 0.000 0.796 376 S HN 0.753 nan 8.310 nan 0.000 0.498 377 H N 1.027 120.083 119.070 -0.023 0.000 3.046 377 H HA 0.474 5.031 4.556 0.001 0.000 0.303 377 H C 1.121 176.437 175.328 -0.020 0.000 1.002 377 H CA 0.593 56.634 56.048 -0.013 0.000 1.460 377 H CB -0.733 29.029 29.762 -0.000 0.000 1.493 377 H HN 0.546 nan 8.280 nan 0.000 0.559 378 L N 1.407 122.627 121.223 -0.005 0.000 4.429 378 L HA -0.249 4.092 4.340 0.001 0.000 0.422 378 L C 2.042 178.909 176.870 -0.004 0.000 1.149 378 L CA 0.604 55.448 54.840 0.007 0.000 0.972 378 L CB -1.514 40.545 42.059 0.001 0.000 2.059 378 L HN 0.677 nan 8.230 nan 0.000 0.870 379 L N -0.223 120.983 121.223 -0.028 0.000 2.046 379 L HA -0.179 4.161 4.340 0.001 0.000 0.208 379 L C 2.232 179.103 176.870 0.001 0.000 1.077 379 L CA 2.368 57.169 54.840 -0.064 0.000 0.747 379 L CB -0.496 41.450 42.059 -0.190 0.000 0.896 379 L HN 0.403 nan 8.230 nan 0.000 0.432 380 Y N 0.278 120.540 120.300 -0.063 0.000 2.181 380 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 380 Y C 2.378 178.264 175.900 -0.022 0.000 1.146 380 Y CA 1.750 59.828 58.100 -0.035 0.000 1.164 380 Y CB -0.627 37.820 38.460 -0.022 0.000 0.982 380 Y HN 0.253 nan 8.280 nan 0.000 0.515 381 A N 0.374 123.160 122.820 -0.057 0.000 1.933 381 A HA -0.190 4.131 4.320 0.001 0.000 0.218 381 A C 2.228 179.732 177.584 -0.133 0.000 1.175 381 A CA 1.880 53.844 52.037 -0.122 0.000 0.628 381 A CB -0.534 18.456 19.000 -0.017 0.000 0.814 381 A HN 0.518 nan 8.150 nan 0.000 0.444 382 K N -0.973 119.373 120.400 -0.090 0.000 2.148 382 K HA -0.034 4.287 4.320 0.001 0.000 0.204 382 K C 2.001 178.546 176.600 -0.092 0.000 1.050 382 K CA 1.512 57.754 56.287 -0.075 0.000 0.942 382 K CB -0.253 32.212 32.500 -0.058 0.000 0.724 382 K HN 0.526 nan 8.250 nan 0.000 0.446 383 M N 0.378 119.899 119.600 -0.132 0.000 2.200 383 M HA -0.090 4.391 4.480 0.001 0.000 0.265 383 M C 1.963 178.164 176.300 -0.164 0.000 1.066 383 M CA 1.007 56.232 55.300 -0.126 0.000 1.127 383 M CB -0.080 32.453 32.600 -0.111 0.000 1.379 383 M HN 0.049 nan 8.290 nan 0.000 0.420 384 I N 0.322 120.714 120.570 -0.297 0.000 2.286 384 I HA -0.242 3.929 4.170 0.001 0.000 0.248 384 I C 2.436 178.480 176.117 -0.123 0.000 1.115 384 I CA 1.500 62.643 61.300 -0.261 0.000 1.392 384 I CB -1.210 36.565 38.000 -0.375 0.000 1.065 384 I HN 0.346 nan 8.210 nan 0.000 0.418 385 Q N 1.508 121.251 119.800 -0.095 0.000 2.119 385 Q HA -0.165 4.176 4.340 0.001 0.000 0.201 385 Q C 2.071 178.079 176.000 0.013 0.000 0.972 385 Q CA 1.602 57.383 55.803 -0.037 0.000 0.847 385 Q CB -0.065 28.654 28.738 -0.031 0.000 0.903 385 Q HN 0.213 nan 8.270 nan 0.000 0.433 386 K N 0.022 120.444 120.400 0.036 0.000 2.147 386 K HA -0.057 4.264 4.320 0.001 0.000 0.205 386 K C 2.056 178.745 176.600 0.148 0.000 1.049 386 K CA 0.895 57.283 56.287 0.167 0.000 0.936 386 K CB -0.310 32.290 32.500 0.167 0.000 0.722 386 K HN 0.330 nan 8.250 nan 0.000 0.446 387 L N 0.351 121.600 121.223 0.044 0.000 2.141 387 L HA -0.140 4.200 4.340 0.001 0.000 0.209 387 L C 2.489 179.346 176.870 -0.022 0.000 1.094 387 L CA 1.066 55.906 54.840 0.000 0.000 0.763 387 L CB -0.536 41.508 42.059 -0.024 0.000 0.908 387 L HN 0.088 nan 8.230 nan 0.000 0.437 388 A N -0.255 122.556 122.820 -0.015 0.000 1.929 388 A HA -0.178 4.143 4.320 0.001 0.000 0.216 388 A C 1.868 179.438 177.584 -0.025 0.000 1.176 388 A CA 1.546 53.572 52.037 -0.020 0.000 0.628 388 A CB -0.351 18.640 19.000 -0.014 0.000 0.816 388 A HN 0.322 nan 8.150 nan 0.000 0.444 389 D N -0.001 120.395 120.400 -0.006 0.000 2.144 389 D HA -0.116 4.525 4.640 0.001 0.000 0.199 389 D C 1.685 177.890 176.300 -0.159 0.000 0.984 389 D CA 0.736 54.721 54.000 -0.024 0.000 0.834 389 D CB -0.280 40.583 40.800 0.106 0.000 0.955 389 D HN 0.231 nan 8.370 nan 0.000 0.465 390 L N 1.054 122.146 121.223 -0.218 0.000 2.131 390 L HA -0.105 4.235 4.340 0.001 0.000 0.210 390 L C 2.272 179.035 176.870 -0.177 0.000 1.092 390 L CA 1.306 55.964 54.840 -0.303 0.000 0.759 390 L CB -0.653 41.259 42.059 -0.245 0.000 0.903 390 L HN -0.032 nan 8.230 nan 0.000 0.435 391 R N -0.986 119.452 120.500 -0.103 0.000 2.075 391 R HA -0.030 4.311 4.340 0.001 0.000 0.232 391 R C 2.285 178.555 176.300 -0.051 0.000 1.126 391 R CA 1.294 57.357 56.100 -0.061 0.000 0.963 391 R CB -1.025 29.253 30.300 -0.035 0.000 0.858 391 R HN 0.335 nan 8.270 nan 0.000 0.435 392 S N 1.535 117.202 115.700 -0.055 0.000 2.368 392 S HA -0.032 4.439 4.470 0.001 0.000 0.225 392 S C 2.165 176.741 174.600 -0.040 0.000 1.030 392 S CA 0.924 59.103 58.200 -0.035 0.000 0.999 392 S CB -0.227 62.957 63.200 -0.027 0.000 0.844 392 S HN 0.179 nan 8.310 nan 0.000 0.459 393 L N 1.766 122.935 121.223 -0.089 0.000 2.046 393 L HA -0.119 4.222 4.340 0.001 0.000 0.208 393 L C 2.499 179.343 176.870 -0.042 0.000 1.077 393 L CA 0.981 55.766 54.840 -0.093 0.000 0.747 393 L CB -0.623 41.308 42.059 -0.214 0.000 0.896 393 L HN 0.273 nan 8.230 nan 0.000 0.432 394 N N 0.367 119.026 118.700 -0.068 0.000 2.120 394 N HA -0.242 4.498 4.740 0.001 0.000 0.188 394 N C 1.781 177.332 175.510 0.069 0.000 1.024 394 N CA 1.478 54.523 53.050 -0.008 0.000 0.852 394 N CB 0.047 38.509 38.487 -0.042 0.000 1.003 394 N HN 0.358 nan 8.380 nan 0.000 0.424 395 E N -0.103 120.116 120.200 0.031 0.000 2.051 395 E HA -0.222 4.129 4.350 0.001 0.000 0.192 395 E C 1.539 178.166 176.600 0.044 0.000 0.991 395 E CA 1.219 57.639 56.400 0.034 0.000 0.799 395 E CB -0.066 29.643 29.700 0.016 0.000 0.748 395 E HN 0.293 nan 8.360 nan 0.000 0.449 396 E N -0.055 120.175 120.200 0.049 0.000 2.072 396 E HA -0.160 4.190 4.350 0.001 0.000 0.190 396 E C 1.720 178.370 176.600 0.083 0.000 0.982 396 E CA 1.018 57.451 56.400 0.055 0.000 0.803 396 E CB -0.494 29.237 29.700 0.052 0.000 0.755 396 E HN 0.355 nan 8.360 nan 0.000 0.453 397 F N 0.661 120.585 119.950 -0.044 0.000 2.126 397 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 397 F C 2.187 177.976 175.800 -0.017 0.000 1.096 397 F CA 1.826 59.795 58.000 -0.052 0.000 1.255 397 F CB -0.511 38.374 39.000 -0.190 0.000 0.997 397 F HN -0.029 nan 8.300 nan 0.000 0.479 398 S N 0.521 116.213 115.700 -0.013 0.000 2.370 398 S HA -0.220 4.251 4.470 0.001 0.000 0.226 398 S C 1.892 176.428 174.600 -0.107 0.000 1.033 398 S CA 1.614 59.768 58.200 -0.078 0.000 1.011 398 S CB -0.357 62.867 63.200 0.040 0.000 0.852 398 S HN 0.413 nan 8.310 nan 0.000 0.457 399 K N 1.042 121.403 120.400 -0.067 0.000 2.032 399 K HA -0.109 4.212 4.320 0.001 0.000 0.209 399 K C 2.465 178.986 176.600 -0.131 0.000 1.048 399 K CA 1.336 57.582 56.287 -0.068 0.000 0.927 399 K CB -0.205 32.280 32.500 -0.025 0.000 0.712 399 K HN 0.420 nan 8.250 nan 0.000 0.441 400 Q N -0.580 119.139 119.800 -0.135 0.000 2.167 400 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 400 Q C 1.937 177.731 176.000 -0.343 0.000 0.970 400 Q CA 1.226 56.924 55.803 -0.176 0.000 0.855 400 Q CB -0.111 28.627 28.738 -0.001 0.000 0.911 400 Q HN 0.385 nan 8.270 nan 0.000 0.438 401 Y N 1.399 121.381 120.300 -0.530 0.000 2.200 401 Y HA -0.180 4.371 4.550 0.002 0.000 0.290 401 Y C 2.443 178.069 175.900 -0.457 0.000 1.137 401 Y CA 1.463 59.223 58.100 -0.567 0.000 1.163 401 Y CB 0.006 38.006 38.460 -0.766 0.000 0.988 401 Y HN -0.110 nan 8.280 nan 0.000 0.518 402 R N -0.569 119.712 120.500 -0.365 0.000 2.083 402 R HA -0.235 4.105 4.340 0.001 0.000 0.237 402 R C 2.647 178.393 176.300 -0.923 0.000 1.137 402 R CA 1.745 57.517 56.100 -0.548 0.000 0.951 402 R CB -1.124 28.982 30.300 -0.323 0.000 0.851 402 R HN 0.599 nan 8.270 nan 0.000 0.434 403 C N 0.390 119.349 119.300 -0.569 0.000 2.429 403 C HA -0.074 4.387 4.460 0.001 0.000 0.277 403 C C 2.526 177.274 174.990 -0.403 0.000 1.262 403 C CA 0.765 59.555 59.018 -0.380 0.000 1.733 403 C CB -1.089 26.546 27.740 -0.175 0.000 2.010 403 C HN 0.618 nan 8.230 nan 0.000 0.483 404 L N 2.317 123.228 121.223 -0.519 0.000 2.141 404 L HA -0.022 4.319 4.340 0.001 0.000 0.209 404 L C 2.745 179.325 176.870 -0.483 0.000 1.094 404 L CA 2.740 57.274 54.840 -0.510 0.000 0.763 404 L CB -0.721 40.931 42.059 -0.678 0.000 0.908 404 L HN 0.596 nan 8.230 nan 0.000 0.437 405 S N -1.696 113.604 115.700 -0.668 0.000 2.474 405 S HA -0.114 4.357 4.470 0.001 0.000 0.235 405 S C 1.894 176.342 174.600 -0.254 0.000 0.997 405 S CA 0.757 58.639 58.200 -0.531 0.000 0.949 405 S CB -1.162 61.654 63.200 -0.640 0.000 0.766 405 S HN 0.528 nan 8.310 nan 0.000 0.517 406 F N 0.981 120.816 119.950 -0.192 0.000 2.502 406 F HA 0.175 4.703 4.527 0.001 0.000 0.298 406 F C 1.580 177.311 175.800 -0.115 0.000 1.111 406 F CA -0.251 57.671 58.000 -0.130 0.000 1.445 406 F CB -0.057 38.874 39.000 -0.115 0.000 1.081 406 F HN 0.257 nan 8.300 nan 0.000 0.558 407 Q N 2.204 122.018 119.800 0.024 0.000 2.297 407 Q HA 0.154 4.494 4.340 0.001 0.000 0.267 407 Q C -2.390 173.598 176.000 -0.019 0.000 1.006 407 Q CA -2.008 53.784 55.803 -0.018 0.000 0.896 407 Q CB 0.572 29.266 28.738 -0.073 0.000 1.186 407 Q HN -0.099 nan 8.270 nan 0.000 0.392 408 P HA -0.029 nan 4.420 nan 0.000 0.266 408 P C -0.806 176.485 177.300 -0.015 0.000 1.195 408 P CA 0.272 63.367 63.100 -0.009 0.000 0.768 408 P CB 0.549 32.244 31.700 -0.008 0.000 0.838 409 E N -0.944 119.249 120.200 -0.011 0.000 2.586 409 E HA -0.266 4.085 4.350 0.001 0.000 0.259 409 E C 0.775 177.365 176.600 -0.017 0.000 1.107 409 E CA 0.495 56.889 56.400 -0.010 0.000 0.754 409 E CB -1.993 27.703 29.700 -0.006 0.000 1.335 409 E HN 0.576 nan 8.360 nan 0.000 0.411 410 C N 0.219 119.500 119.300 -0.031 0.000 2.485 410 C HA -0.015 4.446 4.460 0.001 0.000 0.278 410 C C 2.957 177.927 174.990 -0.033 0.000 1.356 410 C CA 1.106 60.094 59.018 -0.051 0.000 1.747 410 C CB -0.787 26.893 27.740 -0.100 0.000 2.001 410 C HN 0.700 nan 8.230 nan 0.000 0.501 411 S N 1.201 116.888 115.700 -0.021 0.000 2.399 411 S HA -0.203 4.267 4.470 0.001 0.000 0.231 411 S C 1.771 176.380 174.600 0.014 0.000 1.022 411 S CA 1.951 60.152 58.200 0.002 0.000 0.983 411 S CB -0.678 62.526 63.200 0.007 0.000 0.803 411 S HN 0.696 nan 8.310 nan 0.000 0.480 412 M N 1.157 120.762 119.600 0.010 0.000 2.213 412 M HA -0.010 4.470 4.480 0.001 0.000 0.263 412 M C 2.250 178.561 176.300 0.019 0.000 1.062 412 M CA 1.431 56.740 55.300 0.015 0.000 1.105 412 M CB -0.546 32.061 32.600 0.013 0.000 1.385 412 M HN 0.270 nan 8.290 nan 0.000 0.417 413 K N 0.395 120.805 120.400 0.016 0.000 2.288 413 K HA 0.093 4.414 4.320 0.001 0.000 0.201 413 K C 0.918 177.537 176.600 0.031 0.000 1.048 413 K CA 0.501 56.802 56.287 0.022 0.000 0.956 413 K CB -0.014 32.495 32.500 0.015 0.000 0.746 413 K HN 0.280 nan 8.250 nan 0.000 0.461 414 L N -0.117 121.130 121.223 0.039 0.000 2.770 414 L HA 0.232 4.572 4.340 0.001 0.000 0.229 414 L C 0.738 177.634 176.870 0.042 0.000 1.173 414 L CA -0.791 54.089 54.840 0.066 0.000 0.871 414 L CB 0.629 42.760 42.059 0.120 0.000 1.682 414 L HN 0.034 nan 8.230 nan 0.000 0.523 415 T N -4.773 109.808 114.554 0.046 0.000 2.916 415 T HA 0.390 4.741 4.350 0.001 0.000 0.292 415 T C -2.340 172.372 174.700 0.020 0.000 1.055 415 T CA -1.890 60.221 62.100 0.018 0.000 1.009 415 T CB 1.869 70.731 68.868 -0.010 0.000 1.118 415 T HN 0.180 nan 8.240 nan 0.000 0.497 416 P HA -0.082 nan 4.420 nan 0.000 0.217 416 P C 1.487 178.776 177.300 -0.018 0.000 1.148 416 P CA 0.442 63.544 63.100 0.003 0.000 0.834 416 P CB 0.052 31.752 31.700 0.001 0.000 0.783 417 L N -1.018 120.181 121.223 -0.040 0.000 2.095 417 L HA -0.061 4.279 4.340 0.001 0.000 0.204 417 L C 2.178 178.959 176.870 -0.148 0.000 1.080 417 L CA 1.617 56.405 54.840 -0.087 0.000 0.759 417 L CB -1.077 40.928 42.059 -0.090 0.000 0.914 417 L HN -0.212 nan 8.230 nan 0.000 0.439 418 V N -0.254 119.596 119.914 -0.106 0.000 2.343 418 V HA -0.293 3.827 4.120 0.001 0.000 0.247 418 V C 2.566 178.644 176.094 -0.027 0.000 1.051 418 V CA 1.927 64.160 62.300 -0.113 0.000 1.036 418 V CB -0.519 31.368 31.823 0.108 0.000 0.654 418 V HN 0.414 nan 8.190 nan 0.000 0.451 419 L N -0.236 121.030 121.223 0.071 0.000 2.083 419 L HA -0.211 4.130 4.340 0.001 0.000 0.209 419 L C 2.563 179.469 176.870 0.060 0.000 1.083 419 L CA 2.052 56.976 54.840 0.141 0.000 0.752 419 L CB -0.422 41.698 42.059 0.101 0.000 0.899 419 L HN 0.447 nan 8.230 nan 0.000 0.433 420 E N -0.145 120.038 120.200 -0.028 0.000 2.051 420 E HA -0.150 4.201 4.350 0.001 0.000 0.189 420 E C 2.235 178.771 176.600 -0.107 0.000 0.979 420 E CA 1.021 57.392 56.400 -0.048 0.000 0.803 420 E CB 0.175 29.843 29.700 -0.054 0.000 0.761 420 E HN 0.191 nan 8.360 nan 0.000 0.451 421 V N 0.428 120.192 119.914 -0.251 0.000 2.343 421 V HA -0.223 3.898 4.120 0.001 0.000 0.247 421 V C 1.903 177.801 176.094 -0.326 0.000 1.051 421 V CA 1.799 63.869 62.300 -0.383 0.000 1.036 421 V CB -0.500 30.922 31.823 -0.668 0.000 0.654 421 V HN 0.332 nan 8.190 nan 0.000 0.451 422 F N -0.184 119.664 119.950 -0.171 0.000 2.698 422 F HA 0.371 4.898 4.527 -0.001 0.000 0.295 422 F C 1.615 177.322 175.800 -0.154 0.000 1.124 422 F CA 0.106 57.911 58.000 -0.326 0.000 1.426 422 F CB -0.095 38.318 39.000 -0.978 0.000 1.120 422 F HN 0.233 nan 8.300 nan 0.000 0.583 423 G N 0.000 108.883 108.800 0.138 0.000 5.446 423 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 423 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 423 G CA 0.000 45.207 45.100 0.179 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925