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 1xk5_1_A DATA FIRST_RESID 97 DATA SEQUENCE HYANQLMLSE WLIDVPSDLG QEWIVVVCPV GKRALIVASR GSTSAYTKSG DATA SEQUENCE YCVNRFSSLL PGGNRRNSTA KDYTILDCIY NEVNQTYYVL DVMCWRGHPF DATA SEQUENCE YDCQTDFRFY WMHSKLPEEE GLGEKTKLNP FKFVGLKNFP CTPESLCDVL DATA SEQUENCE SMDFPFEVDG LLFYHKQTHY SPGSTPLVGW LRPYMVSDVL GVAVPAGPLT DATA SEQUENCE TKPD 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 97 H HA 0.000 nan 4.556 nan 0.000 0.296 97 H C 0.000 175.197 175.328 -0.218 0.000 0.993 97 H CA 0.000 55.961 56.048 -0.144 0.000 1.023 97 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 98 Y N 0.307 120.237 120.300 -0.617 0.000 2.461 98 Y HA 0.579 5.131 4.550 0.003 0.000 0.277 98 Y C 1.141 176.784 175.900 -0.429 0.000 1.182 98 Y CA 0.801 58.579 58.100 -0.536 0.000 1.276 98 Y CB -0.072 38.009 38.460 -0.631 0.000 1.087 98 Y HN 0.566 nan 8.280 nan 0.000 0.519 99 A N -0.136 122.497 122.820 -0.311 0.000 2.257 99 A HA 0.318 4.640 4.320 0.003 0.000 0.289 99 A C 0.480 178.073 177.584 0.015 0.000 1.095 99 A CA -0.444 51.555 52.037 -0.063 0.000 0.836 99 A CB -0.075 18.974 19.000 0.082 0.000 1.111 99 A HN 0.581 nan 8.150 nan 0.000 0.497 100 N N 0.082 118.809 118.700 0.044 0.000 2.669 100 N HA -0.154 4.588 4.740 0.003 0.000 0.266 100 N C -0.195 175.355 175.510 0.067 0.000 1.024 100 N CA 0.451 53.532 53.050 0.052 0.000 0.766 100 N CB -0.266 38.252 38.487 0.051 0.000 0.898 100 N HN 0.627 nan 8.380 nan 0.000 0.548 101 Q N -0.348 119.507 119.800 0.092 0.000 2.211 101 Q HA 0.255 4.597 4.340 0.003 0.000 0.242 101 Q C 0.234 176.390 176.000 0.260 0.000 0.825 101 Q CA 0.379 56.273 55.803 0.153 0.000 0.951 101 Q CB 0.995 29.805 28.738 0.118 0.000 1.130 101 Q HN 0.513 nan 8.270 nan 0.000 0.496 102 L N 1.285 122.628 121.223 0.199 0.000 2.309 102 L HA 0.479 4.820 4.340 0.003 0.000 0.282 102 L C 0.132 177.066 176.870 0.107 0.000 1.036 102 L CA -0.551 54.440 54.840 0.251 0.000 0.806 102 L CB 1.450 43.610 42.059 0.168 0.000 1.220 102 L HN 0.039 nan 8.230 nan 0.000 0.429 103 M N 3.489 123.073 119.600 -0.026 0.000 2.217 103 M HA 0.287 4.769 4.480 0.003 0.000 0.352 103 M C -1.327 174.901 176.300 -0.120 0.000 1.376 103 M CA -0.216 54.925 55.300 -0.265 0.000 1.107 103 M CB 0.562 32.739 32.600 -0.705 0.000 1.723 103 M HN 0.336 nan 8.290 nan 0.000 0.461 104 L N 4.420 125.571 121.223 -0.121 0.000 2.334 104 L HA 0.550 4.892 4.340 0.003 0.000 0.276 104 L C 0.155 176.939 176.870 -0.143 0.000 1.014 104 L CA -0.102 54.664 54.840 -0.124 0.000 0.815 104 L CB 2.008 44.003 42.059 -0.107 0.000 1.268 104 L HN 0.871 nan 8.230 nan 0.000 0.428 105 S N 1.411 117.004 115.700 -0.179 0.000 2.686 105 S HA 0.739 5.211 4.470 0.003 0.000 0.270 105 S C -0.370 174.149 174.600 -0.135 0.000 1.194 105 S CA -0.719 57.392 58.200 -0.148 0.000 0.990 105 S CB 1.455 64.576 63.200 -0.132 0.000 1.029 105 S HN 0.532 nan 8.310 nan 0.000 0.560 106 E N -0.998 119.172 120.200 -0.051 0.000 2.416 106 E HA 0.269 4.621 4.350 0.003 0.000 0.273 106 E C -1.400 175.237 176.600 0.061 0.000 0.935 106 E CA -0.528 55.870 56.400 -0.004 0.000 0.784 106 E CB 0.871 30.612 29.700 0.068 0.000 1.301 106 E HN 0.768 nan 8.360 nan 0.000 0.454 107 W N 1.166 122.550 121.300 0.139 0.000 2.223 107 W HA 0.094 4.755 4.660 0.003 0.000 0.334 107 W C 0.533 177.100 176.519 0.079 0.000 1.334 107 W CA -0.221 57.223 57.345 0.165 0.000 1.246 107 W CB 0.231 29.762 29.460 0.117 0.000 1.184 107 W HN 0.189 nan 8.180 nan 0.000 0.563 108 L N 5.952 127.334 121.223 0.265 0.000 2.312 108 L HA 0.196 4.538 4.340 0.003 0.000 0.287 108 L C -0.003 176.882 176.870 0.025 0.000 1.091 108 L CA 0.334 55.207 54.840 0.053 0.000 0.846 108 L CB -0.078 41.893 42.059 -0.146 0.000 1.219 108 L HN 0.485 nan 8.230 nan 0.000 0.439 109 I N 1.688 122.274 120.570 0.027 0.000 2.947 109 I HA 0.166 4.338 4.170 0.003 0.000 0.263 109 I C 0.372 176.453 176.117 -0.059 0.000 1.130 109 I CA 0.391 61.687 61.300 -0.007 0.000 1.448 109 I CB -0.191 37.819 38.000 0.017 0.000 1.222 109 I HN 0.433 nan 8.210 nan 0.000 0.453 110 D N 1.991 122.356 120.400 -0.058 0.000 2.308 110 D HA 0.251 4.893 4.640 0.003 0.000 0.251 110 D C -0.185 176.022 176.300 -0.156 0.000 1.127 110 D CA 0.050 54.002 54.000 -0.080 0.000 0.876 110 D CB 1.575 42.348 40.800 -0.046 0.000 1.176 110 D HN -0.032 nan 8.370 nan 0.000 0.446 111 V N 0.949 120.760 119.914 -0.171 0.000 2.383 111 V HA 0.475 4.597 4.120 0.003 0.000 0.275 111 V C -2.419 173.525 176.094 -0.249 0.000 1.036 111 V CA -1.749 60.396 62.300 -0.259 0.000 0.889 111 V CB 0.830 32.521 31.823 -0.220 0.000 0.985 111 V HN 0.257 nan 8.190 nan 0.000 0.459 112 P HA 0.265 nan 4.420 nan 0.000 0.268 112 P C 0.983 178.174 177.300 -0.182 0.000 1.204 112 P CA 0.162 63.093 63.100 -0.282 0.000 0.768 112 P CB 1.108 32.453 31.700 -0.592 0.000 0.842 113 S N 1.513 117.181 115.700 -0.053 0.000 2.368 113 S HA -0.148 4.324 4.470 0.003 0.000 0.225 113 S C 1.110 175.714 174.600 0.006 0.000 1.030 113 S CA 1.688 59.876 58.200 -0.021 0.000 0.999 113 S CB -0.573 62.636 63.200 0.015 0.000 0.844 113 S HN 0.711 nan 8.310 nan 0.000 0.459 114 D N 1.633 122.076 120.400 0.071 0.000 2.344 114 D HA 0.060 4.702 4.640 0.003 0.000 0.242 114 D C 1.453 177.851 176.300 0.164 0.000 1.159 114 D CA -0.138 53.940 54.000 0.130 0.000 0.859 114 D CB -0.441 40.478 40.800 0.198 0.000 0.925 114 D HN 0.179 nan 8.370 nan 0.000 0.510 115 L N 1.436 122.643 121.223 -0.028 0.000 1.963 115 L HA -0.160 4.181 4.340 0.003 0.000 0.220 115 L C 2.146 179.085 176.870 0.115 0.000 1.076 115 L CA 2.586 57.336 54.840 -0.150 0.000 0.772 115 L CB -1.327 40.560 42.059 -0.287 0.000 0.892 115 L HN 0.309 nan 8.230 nan 0.000 0.435 116 G N -1.483 107.362 108.800 0.075 0.000 2.479 116 G HA2 -0.268 3.694 3.960 0.003 0.000 0.220 116 G HA3 -0.268 3.694 3.960 0.003 0.000 0.220 116 G C 1.266 176.242 174.900 0.127 0.000 1.115 116 G CA 0.883 46.047 45.100 0.107 0.000 0.757 116 G HN 0.598 nan 8.290 nan 0.000 0.560 117 Q N -1.087 118.790 119.800 0.128 0.000 2.378 117 Q HA 0.285 4.627 4.340 0.003 0.000 0.216 117 Q C 1.519 177.579 176.000 0.100 0.000 0.892 117 Q CA 0.541 56.406 55.803 0.104 0.000 0.931 117 Q CB 0.640 29.424 28.738 0.077 0.000 1.086 117 Q HN 0.361 nan 8.270 nan 0.000 0.528 118 E N -1.225 119.074 120.200 0.165 0.000 2.630 118 E HA 0.174 4.526 4.350 0.003 0.000 0.218 118 E C -1.282 175.238 176.600 -0.133 0.000 0.977 118 E CA -0.058 56.338 56.400 -0.007 0.000 1.038 118 E CB 0.538 30.192 29.700 -0.077 0.000 1.051 118 E HN 0.110 nan 8.360 nan 0.000 0.487 119 W N 0.608 121.878 121.300 -0.049 0.000 2.882 119 W HA 0.574 5.236 4.660 0.003 0.000 0.345 119 W C -0.335 176.268 176.519 0.141 0.000 1.125 119 W CA -0.962 56.417 57.345 0.057 0.000 1.167 119 W CB 0.853 30.401 29.460 0.146 0.000 1.431 119 W HN -0.182 nan 8.180 nan 0.000 0.543 120 I N 0.320 121.142 120.570 0.420 0.000 2.730 120 I HA 0.807 4.979 4.170 0.003 0.000 0.298 120 I C -1.443 174.908 176.117 0.391 0.000 1.089 120 I CA -1.349 60.165 61.300 0.357 0.000 1.041 120 I CB 1.794 39.971 38.000 0.295 0.000 1.235 120 I HN 0.205 nan 8.210 nan 0.000 0.423 121 V N 5.681 125.753 119.914 0.263 0.000 2.628 121 V HA 0.664 4.786 4.120 0.003 0.000 0.306 121 V C -0.701 175.483 176.094 0.150 0.000 1.045 121 V CA -0.360 61.946 62.300 0.011 0.000 0.905 121 V CB 2.080 33.722 31.823 -0.302 0.000 0.997 121 V HN 0.614 nan 8.190 nan 0.000 0.436 122 V N 6.771 126.727 119.914 0.071 0.000 2.487 122 V HA 0.452 4.574 4.120 0.003 0.000 0.298 122 V C -0.079 176.014 176.094 -0.001 0.000 1.028 122 V CA -0.551 61.813 62.300 0.106 0.000 0.860 122 V CB 1.823 33.705 31.823 0.098 0.000 0.991 122 V HN 0.927 nan 8.190 nan 0.000 0.427 123 V N 2.326 122.245 119.914 0.008 0.000 2.461 123 V HA 0.542 4.664 4.120 0.003 0.000 0.275 123 V C -0.029 175.969 176.094 -0.161 0.000 1.047 123 V CA -0.306 61.879 62.300 -0.192 0.000 0.955 123 V CB 0.710 32.217 31.823 -0.527 0.000 0.988 123 V HN 0.898 nan 8.190 nan 0.000 0.471 124 C N 8.405 127.595 119.300 -0.183 0.000 2.341 124 C HA 0.651 5.113 4.460 0.003 0.000 0.338 124 C C -1.816 172.898 174.990 -0.459 0.000 1.257 124 C CA -0.844 58.026 59.018 -0.246 0.000 1.883 124 C CB 1.122 28.873 27.740 0.018 0.000 2.334 124 C HN 0.860 nan 8.230 nan 0.000 0.524 125 P HA 0.210 nan 4.420 nan 0.000 0.276 125 P C -0.558 176.512 177.300 -0.384 0.000 1.252 125 P CA -0.022 62.454 63.100 -1.041 0.000 0.802 125 P CB 0.705 31.304 31.700 -1.835 0.000 1.035 126 V N 0.881 120.675 119.914 -0.201 0.000 2.715 126 V HA 0.528 4.650 4.120 0.003 0.000 0.299 126 V C 1.164 177.196 176.094 -0.104 0.000 1.054 126 V CA 1.653 63.907 62.300 -0.078 0.000 1.077 126 V CB 0.119 31.934 31.823 -0.012 0.000 0.972 126 V HN 1.115 nan 8.190 nan 0.000 0.484 127 G N 4.726 113.485 108.800 -0.068 0.000 2.345 127 G HA2 0.242 4.204 3.960 0.003 0.000 0.285 127 G HA3 0.242 4.204 3.960 0.003 0.000 0.285 127 G C -1.701 173.179 174.900 -0.034 0.000 1.297 127 G CA -0.842 44.216 45.100 -0.070 0.000 0.875 127 G HN 0.413 nan 8.290 nan 0.000 0.506 128 K N 0.830 121.228 120.400 -0.002 0.000 2.235 128 K HA 0.495 4.817 4.320 0.003 0.000 0.266 128 K C -0.037 176.579 176.600 0.026 0.000 0.980 128 K CA -0.984 55.309 56.287 0.009 0.000 0.849 128 K CB 1.797 34.310 32.500 0.022 0.000 1.098 128 K HN 0.430 nan 8.250 nan 0.000 0.445 129 R N 1.294 121.793 120.500 -0.001 0.000 2.585 129 R HA 0.224 4.566 4.340 0.003 0.000 0.275 129 R C -0.558 175.774 176.300 0.055 0.000 1.018 129 R CA 0.165 56.277 56.100 0.021 0.000 1.072 129 R CB 0.121 30.410 30.300 -0.018 0.000 0.953 129 R HN 0.796 nan 8.270 nan 0.000 0.419 130 A N 4.302 127.189 122.820 0.111 0.000 2.517 130 A HA 0.364 4.685 4.320 0.003 0.000 0.297 130 A C -1.206 176.469 177.584 0.151 0.000 1.050 130 A CA -0.726 51.389 52.037 0.131 0.000 0.694 130 A CB 1.384 20.503 19.000 0.199 0.000 1.277 130 A HN 0.634 nan 8.150 nan 0.000 0.400 131 L N 3.957 125.267 121.223 0.145 0.000 2.281 131 L HA 0.453 4.795 4.340 0.003 0.000 0.285 131 L C -1.037 175.932 176.870 0.166 0.000 1.074 131 L CA -0.485 54.444 54.840 0.148 0.000 0.817 131 L CB 0.390 42.531 42.059 0.137 0.000 1.168 131 L HN 0.558 nan 8.230 nan 0.000 0.434 132 I N 5.812 126.451 120.570 0.115 0.000 2.377 132 I HA 0.349 4.521 4.170 0.003 0.000 0.293 132 I C -0.271 175.863 176.117 0.027 0.000 0.987 132 I CA -0.522 60.819 61.300 0.069 0.000 1.185 132 I CB 1.943 39.990 38.000 0.079 0.000 1.341 132 I HN 0.239 nan 8.210 nan 0.000 0.455 133 V N 5.785 125.710 119.914 0.019 0.000 2.419 133 V HA 0.524 4.646 4.120 0.003 0.000 0.287 133 V C 0.119 176.163 176.094 -0.085 0.000 1.017 133 V CA -0.735 61.558 62.300 -0.012 0.000 0.844 133 V CB 1.625 33.492 31.823 0.074 0.000 1.011 133 V HN 0.833 nan 8.190 nan 0.000 0.429 134 A N 3.463 126.191 122.820 -0.153 0.000 2.249 134 A HA 0.836 5.158 4.320 0.003 0.000 0.314 134 A C -0.029 177.492 177.584 -0.105 0.000 1.290 134 A CA -0.303 51.613 52.037 -0.202 0.000 0.893 134 A CB 1.092 19.904 19.000 -0.314 0.000 1.165 134 A HN 0.737 nan 8.150 nan 0.000 0.530 135 S N 2.465 118.124 115.700 -0.067 0.000 2.614 135 S HA 0.487 4.958 4.470 0.003 0.000 0.275 135 S C -0.118 174.454 174.600 -0.047 0.000 1.161 135 S CA -0.728 57.468 58.200 -0.007 0.000 0.969 135 S CB 0.535 63.781 63.200 0.077 0.000 1.059 135 S HN 1.323 nan 8.310 nan 0.000 0.482 136 R N 2.999 123.461 120.500 -0.064 0.000 2.590 136 R HA -0.200 4.142 4.340 0.003 0.000 0.245 136 R C 0.891 177.152 176.300 -0.065 0.000 0.853 136 R CA 1.185 57.243 56.100 -0.070 0.000 0.659 136 R CB -2.430 27.831 30.300 -0.065 0.000 1.580 136 R HN 1.585 nan 8.270 nan 0.000 0.531 137 G N -0.219 108.534 108.800 -0.080 0.000 2.424 137 G HA2 -0.318 3.644 3.960 0.003 0.000 0.207 137 G HA3 -0.318 3.644 3.960 0.003 0.000 0.207 137 G C 0.045 174.887 174.900 -0.096 0.000 1.061 137 G CA 0.248 45.304 45.100 -0.075 0.000 0.657 137 G HN 1.513 nan 8.290 nan 0.000 0.508 138 S N -0.850 114.780 115.700 -0.117 0.000 2.671 138 S HA 0.795 5.267 4.470 0.003 0.000 0.277 138 S C -0.860 173.591 174.600 -0.249 0.000 1.165 138 S CA 0.317 58.413 58.200 -0.173 0.000 0.822 138 S CB 2.190 65.316 63.200 -0.124 0.000 1.150 138 S HN 0.899 nan 8.310 nan 0.000 0.479 139 T N 1.630 115.925 114.554 -0.431 0.000 2.829 139 T HA 0.749 5.101 4.350 0.003 0.000 0.280 139 T C -0.671 173.729 174.700 -0.500 0.000 0.999 139 T CA -0.592 61.180 62.100 -0.547 0.000 0.983 139 T CB 1.468 69.804 68.868 -0.886 0.000 0.968 139 T HN 0.597 nan 8.240 nan 0.000 0.446 140 S N 1.543 117.098 115.700 -0.242 0.000 2.513 140 S HA 0.782 5.254 4.470 0.003 0.000 0.299 140 S C -0.521 173.967 174.600 -0.187 0.000 1.087 140 S CA -0.850 57.235 58.200 -0.192 0.000 1.012 140 S CB 1.653 64.717 63.200 -0.226 0.000 1.044 140 S HN 0.960 nan 8.310 nan 0.000 0.485 141 A N 2.479 125.141 122.820 -0.263 0.000 2.303 141 A HA 0.776 5.098 4.320 0.003 0.000 0.320 141 A C -1.492 175.808 177.584 -0.474 0.000 1.192 141 A CA -0.465 51.448 52.037 -0.207 0.000 0.821 141 A CB 0.241 19.199 19.000 -0.069 0.000 1.188 141 A HN 0.715 nan 8.150 nan 0.000 0.492 142 Y N 0.532 120.760 120.300 -0.119 0.000 2.487 142 Y HA 0.564 5.116 4.550 0.003 0.000 0.337 142 Y C 1.347 177.164 175.900 -0.139 0.000 1.076 142 Y CA -0.317 57.691 58.100 -0.154 0.000 1.115 142 Y CB 1.735 40.077 38.460 -0.196 0.000 1.235 142 Y HN 0.769 nan 8.280 nan 0.000 0.468 143 T N -2.312 112.187 114.554 -0.091 0.000 2.788 143 T HA 0.199 4.550 4.350 0.003 0.000 0.280 143 T C 1.108 175.765 174.700 -0.073 0.000 0.984 143 T CA -0.787 61.213 62.100 -0.167 0.000 0.972 143 T CB 1.049 69.656 68.868 -0.435 0.000 1.039 143 T HN 0.757 nan 8.240 nan 0.000 0.530 144 K N 0.170 120.531 120.400 -0.066 0.000 2.147 144 K HA -0.104 4.217 4.320 0.003 0.000 0.205 144 K C 2.219 178.809 176.600 -0.016 0.000 1.049 144 K CA 1.391 57.666 56.287 -0.020 0.000 0.936 144 K CB -0.428 32.055 32.500 -0.029 0.000 0.722 144 K HN 0.739 nan 8.250 nan 0.000 0.446 145 S N -1.139 114.525 115.700 -0.060 0.000 2.607 145 S HA 0.093 4.565 4.470 0.003 0.000 0.224 145 S C 1.239 175.886 174.600 0.077 0.000 0.969 145 S CA 0.542 58.749 58.200 0.013 0.000 0.927 145 S CB 0.154 63.373 63.200 0.032 0.000 0.772 145 S HN 0.534 nan 8.310 nan 0.000 0.533 146 G N 0.433 109.237 108.800 0.007 0.000 2.217 146 G HA2 -0.254 3.708 3.960 0.003 0.000 0.246 146 G HA3 -0.254 3.708 3.960 0.003 0.000 0.246 146 G C -0.112 174.910 174.900 0.203 0.000 0.990 146 G CA 0.186 45.311 45.100 0.042 0.000 0.627 146 G HN 0.909 nan 8.290 nan 0.000 0.522 147 Y N -0.908 119.489 120.300 0.162 0.000 2.420 147 Y HA 0.733 5.284 4.550 0.003 0.000 0.334 147 Y C 0.863 176.799 175.900 0.060 0.000 1.094 147 Y CA -2.183 56.025 58.100 0.180 0.000 1.126 147 Y CB 0.556 39.101 38.460 0.142 0.000 1.217 147 Y HN 0.399 nan 8.280 nan 0.000 0.462 148 C N 3.633 122.981 119.300 0.080 0.000 2.523 148 C HA 0.082 4.544 4.460 0.003 0.000 0.406 148 C C 1.613 176.508 174.990 -0.159 0.000 1.449 148 C CA 0.439 59.241 59.018 -0.359 0.000 1.588 148 C CB -0.836 26.690 27.740 -0.356 0.000 2.514 148 C HN 0.928 nan 8.230 nan 0.000 0.606 149 V N 6.338 126.106 119.914 -0.244 0.000 3.643 149 V HA 0.355 4.477 4.120 0.003 0.000 0.280 149 V C 0.301 176.294 176.094 -0.169 0.000 1.351 149 V CA 0.689 62.895 62.300 -0.157 0.000 1.073 149 V CB -0.634 31.079 31.823 -0.184 0.000 0.863 149 V HN 0.951 nan 8.190 nan 0.000 0.436 150 N N 0.798 119.387 118.700 -0.184 0.000 3.340 150 N HA 0.293 5.035 4.740 0.003 0.000 0.234 150 N C -1.654 173.871 175.510 0.025 0.000 1.196 150 N CA -0.492 52.504 53.050 -0.089 0.000 0.958 150 N CB 1.984 40.353 38.487 -0.197 0.000 1.608 150 N HN 0.278 nan 8.380 nan 0.000 0.515 151 R N 2.515 123.110 120.500 0.159 0.000 2.502 151 R HA 0.519 4.861 4.340 0.003 0.000 0.298 151 R C -1.196 175.302 176.300 0.329 0.000 1.018 151 R CA -0.407 55.789 56.100 0.161 0.000 0.899 151 R CB 0.418 30.733 30.300 0.026 0.000 1.181 151 R HN 0.416 nan 8.270 nan 0.000 0.444 152 F N 0.028 119.992 119.950 0.023 0.000 3.049 152 F HA 0.626 5.155 4.527 0.003 0.000 0.329 152 F C -0.989 174.853 175.800 0.070 0.000 1.208 152 F CA -1.303 56.751 58.000 0.090 0.000 0.956 152 F CB 0.896 40.037 39.000 0.236 0.000 1.469 152 F HN 0.212 nan 8.300 nan 0.000 0.516 153 S N 0.348 116.099 115.700 0.085 0.000 2.565 153 S HA 0.795 5.267 4.470 0.003 0.000 0.290 153 S C -0.808 173.791 174.600 -0.001 0.000 1.150 153 S CA 0.292 58.460 58.200 -0.053 0.000 1.058 153 S CB 0.648 63.873 63.200 0.041 0.000 1.032 153 S HN 1.399 nan 8.310 nan 0.000 0.510 154 S N 3.860 119.488 115.700 -0.121 0.000 2.570 154 S HA 0.441 4.913 4.470 0.003 0.000 0.270 154 S C -0.254 174.287 174.600 -0.100 0.000 1.149 154 S CA -0.915 57.270 58.200 -0.025 0.000 0.837 154 S CB 0.673 63.782 63.200 -0.151 0.000 1.124 154 S HN 0.638 nan 8.310 nan 0.000 0.465 155 L N 1.514 122.711 121.223 -0.043 0.000 2.747 155 L HA 0.279 4.621 4.340 0.003 0.000 0.248 155 L C -0.370 176.410 176.870 -0.150 0.000 1.191 155 L CA 0.071 54.874 54.840 -0.061 0.000 1.003 155 L CB -0.806 41.263 42.059 0.017 0.000 1.235 155 L HN 0.468 nan 8.230 nan 0.000 0.426 156 L N -0.045 121.004 121.223 -0.291 0.000 2.357 156 L HA 0.226 4.567 4.340 0.003 0.000 0.273 156 L C -1.135 175.504 176.870 -0.385 0.000 1.080 156 L CA -1.790 52.804 54.840 -0.411 0.000 0.803 156 L CB 0.867 42.580 42.059 -0.575 0.000 1.174 156 L HN -0.131 nan 8.230 nan 0.000 0.443 157 P HA -0.168 nan 4.420 nan 0.000 0.216 157 P C 1.272 178.375 177.300 -0.328 0.000 1.150 157 P CA 1.283 64.143 63.100 -0.401 0.000 0.843 157 P CB 0.184 31.536 31.700 -0.580 0.000 0.787 158 G N -0.278 108.296 108.800 -0.377 0.000 2.942 158 G HA2 -0.064 3.898 3.960 0.003 0.000 0.199 158 G HA3 -0.064 3.898 3.960 0.003 0.000 0.199 158 G C 0.759 175.544 174.900 -0.192 0.000 1.440 158 G CA 0.696 45.649 45.100 -0.244 0.000 0.815 158 G HN 0.431 nan 8.290 nan 0.000 0.675 159 G N -0.714 107.962 108.800 -0.206 0.000 2.420 159 G HA2 0.449 4.411 3.960 0.003 0.000 0.284 159 G HA3 0.449 4.411 3.960 0.003 0.000 0.284 159 G C -0.522 174.269 174.900 -0.182 0.000 1.177 159 G CA 0.091 45.085 45.100 -0.178 0.000 0.841 159 G HN 0.730 nan 8.290 nan 0.000 0.527 160 N N 0.145 118.766 118.700 -0.132 0.000 5.462 160 N HA -0.062 4.680 4.740 0.003 0.000 0.182 160 N C 0.949 176.416 175.510 -0.072 0.000 1.078 160 N CA -0.653 52.336 53.050 -0.103 0.000 0.877 160 N CB 0.579 39.002 38.487 -0.106 0.000 1.580 160 N HN 0.450 nan 8.380 nan 0.000 0.590 161 R N 0.938 121.408 120.500 -0.050 0.000 2.064 161 R HA 0.111 4.453 4.340 0.003 0.000 0.228 161 R C 1.640 177.918 176.300 -0.037 0.000 1.144 161 R CA 1.088 57.165 56.100 -0.037 0.000 0.932 161 R CB -0.170 30.116 30.300 -0.024 0.000 0.833 161 R HN 0.494 nan 8.270 nan 0.000 0.429 162 R N 0.950 121.430 120.500 -0.033 0.000 2.083 162 R HA -0.090 4.251 4.340 0.003 0.000 0.237 162 R C 0.749 177.027 176.300 -0.037 0.000 1.137 162 R CA 0.993 57.076 56.100 -0.029 0.000 0.951 162 R CB -1.095 29.191 30.300 -0.022 0.000 0.851 162 R HN 0.324 nan 8.270 nan 0.000 0.434 163 N N 1.142 119.812 118.700 -0.051 0.000 2.609 163 N HA 0.097 4.839 4.740 0.003 0.000 0.234 163 N C -1.457 174.004 175.510 -0.083 0.000 1.001 163 N CA -0.006 53.007 53.050 -0.062 0.000 0.926 163 N CB 0.644 39.090 38.487 -0.069 0.000 1.130 163 N HN -0.014 nan 8.380 nan 0.000 0.510 164 S N 2.085 117.742 115.700 -0.072 0.000 2.547 164 S HA 0.654 5.126 4.470 0.003 0.000 0.270 164 S C -1.285 173.272 174.600 -0.071 0.000 1.150 164 S CA -0.287 57.864 58.200 -0.081 0.000 0.850 164 S CB 1.959 65.114 63.200 -0.075 0.000 1.118 164 S HN 0.436 nan 8.310 nan 0.000 0.461 165 T N 1.577 116.082 114.554 -0.081 0.000 2.693 165 T HA 0.660 5.012 4.350 0.003 0.000 0.304 165 T C -0.957 173.684 174.700 -0.098 0.000 1.471 165 T CA -0.317 61.737 62.100 -0.077 0.000 0.993 165 T CB 0.929 69.755 68.868 -0.070 0.000 1.554 165 T HN 1.103 nan 8.240 nan 0.000 0.496 166 A N 1.224 123.984 122.820 -0.100 0.000 2.409 166 A HA 0.600 4.922 4.320 0.003 0.000 0.267 166 A C 0.842 178.321 177.584 -0.175 0.000 1.127 166 A CA 0.187 52.146 52.037 -0.131 0.000 0.795 166 A CB -0.333 18.603 19.000 -0.106 0.000 1.061 166 A HN 0.956 nan 8.150 nan 0.000 0.502 167 K N 1.214 121.442 120.400 -0.286 0.000 3.088 167 K HA -0.183 4.139 4.320 0.003 0.000 0.273 167 K C 0.162 176.634 176.600 -0.214 0.000 1.111 167 K CA 1.229 57.252 56.287 -0.440 0.000 0.803 167 K CB -0.783 31.534 32.500 -0.305 0.000 1.226 167 K HN 0.838 nan 8.250 nan 0.000 0.485 168 D N 0.420 120.736 120.400 -0.139 0.000 2.325 168 D HA -0.003 4.639 4.640 0.003 0.000 0.225 168 D C 0.197 176.497 176.300 -0.001 0.000 1.096 168 D CA -0.323 53.632 54.000 -0.076 0.000 0.844 168 D CB 0.001 40.736 40.800 -0.108 0.000 0.925 168 D HN 0.491 nan 8.370 nan 0.000 0.513 169 Y N -0.343 119.845 120.300 -0.187 0.000 2.597 169 Y HA 0.299 4.851 4.550 0.003 0.000 0.336 169 Y C -0.342 175.413 175.900 -0.242 0.000 1.216 169 Y CA -0.632 57.353 58.100 -0.192 0.000 1.463 169 Y CB 0.398 38.786 38.460 -0.121 0.000 1.303 169 Y HN -0.297 nan 8.280 nan 0.000 0.576 170 T N 5.966 120.374 114.554 -0.243 0.000 2.861 170 T HA 0.565 4.916 4.350 0.003 0.000 0.287 170 T C -0.545 173.985 174.700 -0.283 0.000 1.003 170 T CA -0.684 61.194 62.100 -0.371 0.000 0.977 170 T CB 1.396 69.927 68.868 -0.560 0.000 0.996 170 T HN 0.585 nan 8.240 nan 0.000 0.448 171 I N 3.631 124.047 120.570 -0.255 0.000 2.436 171 I HA 0.481 4.653 4.170 0.003 0.000 0.289 171 I C -1.225 174.832 176.117 -0.100 0.000 1.010 171 I CA -0.947 60.249 61.300 -0.173 0.000 1.098 171 I CB 1.592 39.472 38.000 -0.200 0.000 1.266 171 I HN 0.215 nan 8.210 nan 0.000 0.434 172 L N 4.757 125.965 121.223 -0.026 0.000 2.301 172 L HA 0.556 4.898 4.340 0.003 0.000 0.264 172 L C -0.520 176.389 176.870 0.064 0.000 1.016 172 L CA -0.556 54.314 54.840 0.049 0.000 0.821 172 L CB 1.638 43.789 42.059 0.153 0.000 1.346 172 L HN 0.445 nan 8.230 nan 0.000 0.429 173 D N 0.483 120.945 120.400 0.103 0.000 2.414 173 D HA 0.487 5.129 4.640 0.003 0.000 0.232 173 D C -1.222 175.194 176.300 0.194 0.000 1.070 173 D CA -0.024 54.071 54.000 0.159 0.000 0.839 173 D CB 0.934 41.870 40.800 0.226 0.000 1.079 173 D HN 0.470 nan 8.370 nan 0.000 0.521 174 C N 3.065 122.490 119.300 0.207 0.000 2.913 174 C HA 0.658 5.120 4.460 0.003 0.000 0.322 174 C C 0.027 175.137 174.990 0.201 0.000 1.292 174 C CA -0.845 58.315 59.018 0.237 0.000 1.649 174 C CB 1.218 29.160 27.740 0.338 0.000 2.139 174 C HN 0.551 nan 8.230 nan 0.000 0.475 175 I N 1.197 121.875 120.570 0.180 0.000 2.439 175 I HA 0.231 4.403 4.170 0.003 0.000 0.285 175 I C -1.134 175.031 176.117 0.079 0.000 1.021 175 I CA -0.332 61.028 61.300 0.101 0.000 1.091 175 I CB 0.958 38.967 38.000 0.016 0.000 1.242 175 I HN 0.636 nan 8.210 nan 0.000 0.439 176 Y N 7.518 127.745 120.300 -0.122 0.000 2.359 176 Y HA 0.221 4.772 4.550 0.003 0.000 0.334 176 Y C 0.147 175.899 175.900 -0.246 0.000 1.058 176 Y CA -0.178 57.682 58.100 -0.399 0.000 1.244 176 Y CB 0.613 38.703 38.460 -0.616 0.000 1.187 176 Y HN 0.497 nan 8.280 nan 0.000 0.510 177 N N 5.676 123.809 118.700 -0.945 0.000 2.558 177 N HA 0.038 4.780 4.740 0.003 0.000 0.242 177 N C 0.631 175.647 175.510 -0.823 0.000 0.979 177 N CA -0.045 52.659 53.050 -0.576 0.000 0.931 177 N CB 1.066 39.509 38.487 -0.073 0.000 1.122 177 N HN 0.935 nan 8.380 nan 0.000 0.508 178 E N 2.988 122.839 120.200 -0.582 0.000 2.033 178 E HA -0.206 4.146 4.350 0.003 0.000 0.199 178 E C 1.786 178.292 176.600 -0.157 0.000 1.011 178 E CA 2.263 58.493 56.400 -0.283 0.000 0.815 178 E CB -0.359 29.315 29.700 -0.045 0.000 0.755 178 E HN 0.504 nan 8.360 nan 0.000 0.451 179 V N -0.680 119.176 119.914 -0.095 0.000 2.794 179 V HA -0.161 3.961 4.120 0.003 0.000 0.260 179 V C 0.804 176.881 176.094 -0.028 0.000 1.103 179 V CA 2.160 64.441 62.300 -0.032 0.000 1.125 179 V CB -0.560 31.264 31.823 0.002 0.000 0.702 179 V HN 0.181 nan 8.190 nan 0.000 0.494 180 N N -0.681 117.973 118.700 -0.076 0.000 2.170 180 N HA 0.195 4.937 4.740 0.003 0.000 0.222 180 N C 0.382 175.828 175.510 -0.106 0.000 1.218 180 N CA 0.208 53.230 53.050 -0.048 0.000 0.889 180 N CB 0.461 38.969 38.487 0.035 0.000 1.083 180 N HN 0.515 nan 8.380 nan 0.000 0.520 181 Q N 0.014 119.723 119.800 -0.152 0.000 2.416 181 Q HA -0.159 4.183 4.340 0.003 0.000 0.319 181 Q C -1.064 174.901 176.000 -0.059 0.000 1.318 181 Q CA 0.888 56.697 55.803 0.009 0.000 0.915 181 Q CB -1.812 26.997 28.738 0.118 0.000 1.184 181 Q HN 0.172 nan 8.270 nan 0.000 0.444 182 T N 0.168 114.460 114.554 -0.437 0.000 2.886 182 T HA 0.458 4.810 4.350 0.003 0.000 0.292 182 T C -1.009 173.257 174.700 -0.723 0.000 1.012 182 T CA -0.460 61.338 62.100 -0.503 0.000 0.982 182 T CB 0.625 69.092 68.868 -0.669 0.000 1.018 182 T HN 0.106 nan 8.240 nan 0.000 0.451 183 Y N 2.411 122.369 120.300 -0.570 0.000 2.594 183 Y HA 0.346 4.898 4.550 0.003 0.000 0.342 183 Y C -0.235 175.418 175.900 -0.413 0.000 1.010 183 Y CA -0.835 56.954 58.100 -0.518 0.000 1.270 183 Y CB 0.027 37.823 38.460 -1.105 0.000 1.125 183 Y HN 0.576 nan 8.280 nan 0.000 0.513 184 Y N 2.099 122.386 120.300 -0.022 0.000 2.480 184 Y HA 0.215 4.766 4.550 0.003 0.000 0.341 184 Y C 0.270 176.223 175.900 0.089 0.000 1.031 184 Y CA -0.502 57.608 58.100 0.016 0.000 1.295 184 Y CB 0.338 38.737 38.460 -0.103 0.000 1.162 184 Y HN 0.188 nan 8.280 nan 0.000 0.523 185 V N 6.197 126.272 119.914 0.268 0.000 2.455 185 V HA -0.008 4.114 4.120 0.003 0.000 0.273 185 V C 0.942 177.115 176.094 0.132 0.000 1.045 185 V CA -0.015 62.426 62.300 0.235 0.000 0.976 185 V CB 1.107 33.083 31.823 0.255 0.000 0.993 185 V HN 0.910 nan 8.190 nan 0.000 0.475 186 L N 2.176 123.471 121.223 0.121 0.000 2.362 186 L HA 0.384 4.726 4.340 0.003 0.000 0.204 186 L C 0.397 177.288 176.870 0.034 0.000 1.060 186 L CA 0.975 55.844 54.840 0.048 0.000 0.827 186 L CB 0.798 42.944 42.059 0.144 0.000 1.027 186 L HN 0.710 nan 8.230 nan 0.000 0.474 187 D N -1.787 118.706 120.400 0.155 0.000 2.599 187 D HA 0.281 4.923 4.640 0.003 0.000 0.252 187 D C -1.554 174.832 176.300 0.143 0.000 1.232 187 D CA -0.133 54.002 54.000 0.225 0.000 0.819 187 D CB 3.171 44.193 40.800 0.371 0.000 1.401 187 D HN -0.209 nan 8.370 nan 0.000 0.429 188 V N 3.329 123.322 119.914 0.131 0.000 2.525 188 V HA 0.326 4.447 4.120 0.003 0.000 0.299 188 V C 0.763 176.801 176.094 -0.093 0.000 1.034 188 V CA -0.539 61.816 62.300 0.092 0.000 0.863 188 V CB 1.390 33.390 31.823 0.295 0.000 0.999 188 V HN 0.569 nan 8.190 nan 0.000 0.423 189 M N 4.613 123.992 119.600 -0.369 0.000 2.534 189 M HA 0.410 4.892 4.480 0.003 0.000 0.263 189 M C 0.481 176.421 176.300 -0.601 0.000 1.152 189 M CA 0.481 55.320 55.300 -0.768 0.000 1.145 189 M CB -0.218 31.653 32.600 -1.215 0.000 1.333 189 M HN 0.568 nan 8.290 nan 0.000 0.477 190 C N 1.390 120.426 119.300 -0.439 0.000 2.931 190 C HA 0.648 5.110 4.460 0.003 0.000 0.370 190 C C -2.254 172.517 174.990 -0.365 0.000 1.071 190 C CA -0.643 58.071 59.018 -0.508 0.000 1.266 190 C CB 1.440 28.902 27.740 -0.464 0.000 1.691 190 C HN 0.702 nan 8.230 nan 0.000 0.511 191 W N 6.112 127.003 121.300 -0.682 0.000 2.839 191 W HA 0.486 5.148 4.660 0.003 0.000 0.334 191 W C 0.286 176.684 176.519 -0.202 0.000 1.064 191 W CA -0.669 56.476 57.345 -0.332 0.000 1.236 191 W CB 1.198 30.559 29.460 -0.164 0.000 1.405 191 W HN 1.017 nan 8.180 nan 0.000 0.478 192 R N 3.185 123.462 120.500 -0.371 0.000 3.610 192 R HA -0.242 4.099 4.340 0.003 0.000 0.274 192 R C 1.081 177.280 176.300 -0.168 0.000 1.123 192 R CA 1.519 57.490 56.100 -0.215 0.000 0.747 192 R CB -1.635 28.669 30.300 0.007 0.000 1.149 192 R HN 1.094 nan 8.270 nan 0.000 0.471 193 G N -1.324 107.450 108.800 -0.043 0.000 2.217 193 G HA2 -0.347 3.615 3.960 0.003 0.000 0.246 193 G HA3 -0.347 3.615 3.960 0.003 0.000 0.246 193 G C -0.059 174.828 174.900 -0.022 0.000 0.990 193 G CA 0.446 45.616 45.100 0.118 0.000 0.627 193 G HN 0.652 nan 8.290 nan 0.000 0.522 194 H N 2.828 121.848 119.070 -0.083 0.000 2.782 194 H HA 0.411 4.969 4.556 0.003 0.000 0.285 194 H C -2.007 173.041 175.328 -0.466 0.000 1.093 194 H CA -1.253 54.685 56.048 -0.184 0.000 1.410 194 H CB 1.390 31.048 29.762 -0.174 0.000 1.439 194 H HN 0.221 nan 8.280 nan 0.000 0.469 195 P HA 0.005 nan 4.420 nan 0.000 0.279 195 P C -0.439 176.932 177.300 0.118 0.000 1.239 195 P CA 0.092 63.169 63.100 -0.037 0.000 0.789 195 P CB 1.024 32.823 31.700 0.165 0.000 0.933 196 F N 0.096 120.016 119.950 -0.051 0.000 2.775 196 F HA 0.175 4.704 4.527 0.003 0.000 0.313 196 F C 1.367 177.130 175.800 -0.062 0.000 1.121 196 F CA -0.323 57.625 58.000 -0.085 0.000 1.206 196 F CB 0.289 39.209 39.000 -0.134 0.000 1.052 196 F HN 0.194 nan 8.300 nan 0.000 0.524 197 Y N 0.696 121.116 120.300 0.201 0.000 2.224 197 Y HA -0.211 4.340 4.550 0.003 0.000 0.289 197 Y C 1.771 177.813 175.900 0.238 0.000 1.146 197 Y CA 1.203 59.437 58.100 0.224 0.000 1.182 197 Y CB -0.271 38.293 38.460 0.173 0.000 0.983 197 Y HN 0.024 nan 8.280 nan 0.000 0.524 198 D N -1.022 119.551 120.400 0.289 0.000 2.319 198 D HA 0.066 4.707 4.640 0.003 0.000 0.230 198 D C -0.152 176.173 176.300 0.042 0.000 1.094 198 D CA 0.335 54.408 54.000 0.122 0.000 0.856 198 D CB -0.337 40.482 40.800 0.033 0.000 0.915 198 D HN 0.163 nan 8.370 nan 0.000 0.517 199 C N 1.961 121.306 119.300 0.075 0.000 2.365 199 C HA 0.267 4.729 4.460 0.003 0.000 0.351 199 C C 0.759 175.781 174.990 0.052 0.000 1.240 199 C CA -1.137 57.855 59.018 -0.042 0.000 2.062 199 C CB 0.878 28.528 27.740 -0.149 0.000 2.387 199 C HN 0.319 nan 8.230 nan 0.000 0.537 200 Q N 0.920 120.726 119.800 0.009 0.000 2.395 200 Q HA 0.126 4.468 4.340 0.003 0.000 0.271 200 Q C 1.129 177.133 176.000 0.006 0.000 1.026 200 Q CA 0.370 56.193 55.803 0.033 0.000 0.900 200 Q CB 0.326 29.072 28.738 0.012 0.000 1.266 200 Q HN 0.829 nan 8.270 nan 0.000 0.430 201 T N 0.382 114.878 114.554 -0.098 0.000 2.759 201 T HA -0.207 4.145 4.350 0.003 0.000 0.269 201 T C 1.334 175.755 174.700 -0.465 0.000 1.042 201 T CA 1.842 63.726 62.100 -0.361 0.000 1.140 201 T CB -0.452 68.067 68.868 -0.581 0.000 0.864 201 T HN 0.853 nan 8.240 nan 0.000 0.455 202 D N -0.239 120.017 120.400 -0.240 0.000 2.263 202 D HA -0.116 4.526 4.640 0.003 0.000 0.208 202 D C 1.816 178.145 176.300 0.048 0.000 0.971 202 D CA 0.668 54.612 54.000 -0.095 0.000 0.867 202 D CB -0.749 40.036 40.800 -0.025 0.000 0.929 202 D HN 0.573 nan 8.370 nan 0.000 0.492 203 F N 1.489 121.394 119.950 -0.076 0.000 2.149 203 F HA 0.135 4.663 4.527 0.003 0.000 0.294 203 F C 2.544 178.351 175.800 0.012 0.000 1.095 203 F CA 0.756 58.730 58.000 -0.043 0.000 1.276 203 F CB -0.073 38.838 39.000 -0.149 0.000 1.023 203 F HN -0.271 nan 8.300 nan 0.000 0.480 204 R N -0.150 120.351 120.500 0.003 0.000 2.094 204 R HA -0.201 4.141 4.340 0.003 0.000 0.239 204 R C 2.461 178.871 176.300 0.182 0.000 1.137 204 R CA 2.289 58.401 56.100 0.020 0.000 0.943 204 R CB -1.022 29.345 30.300 0.111 0.000 0.850 204 R HN 0.362 nan 8.270 nan 0.000 0.433 205 F N -1.192 118.721 119.950 -0.062 0.000 2.171 205 F HA -0.265 4.263 4.527 0.003 0.000 0.300 205 F C 2.250 177.993 175.800 -0.095 0.000 1.090 205 F CA 0.459 58.408 58.000 -0.085 0.000 1.293 205 F CB -0.187 38.742 39.000 -0.119 0.000 1.013 205 F HN 0.118 nan 8.300 nan 0.000 0.486 206 Y N -1.084 119.220 120.300 0.007 0.000 2.286 206 Y HA -0.217 4.335 4.550 0.003 0.000 0.293 206 Y C 2.047 177.853 175.900 -0.156 0.000 1.124 206 Y CA 0.968 59.014 58.100 -0.091 0.000 1.178 206 Y CB -0.570 37.805 38.460 -0.142 0.000 1.010 206 Y HN 0.075 nan 8.280 nan 0.000 0.536 207 W N 1.077 122.197 121.300 -0.300 0.000 2.421 207 W HA -0.211 4.451 4.660 0.003 0.000 0.270 207 W C 2.100 178.444 176.519 -0.292 0.000 1.233 207 W CA 2.236 59.337 57.345 -0.408 0.000 1.226 207 W CB 0.020 29.038 29.460 -0.735 0.000 1.121 207 W HN 0.218 nan 8.180 nan 0.000 0.579 208 M N -2.576 116.993 119.600 -0.051 0.000 2.492 208 M HA 0.091 4.573 4.480 0.003 0.000 0.255 208 M C 1.938 178.112 176.300 -0.210 0.000 1.139 208 M CA 1.063 56.273 55.300 -0.150 0.000 1.096 208 M CB -0.942 31.669 32.600 0.018 0.000 1.360 208 M HN 0.048 nan 8.290 nan 0.000 0.480 209 H N 1.494 120.368 119.070 -0.326 0.000 2.491 209 H HA -0.044 4.514 4.556 0.003 0.000 0.290 209 H C 1.586 176.688 175.328 -0.378 0.000 1.050 209 H CA 1.873 57.692 56.048 -0.381 0.000 1.309 209 H CB 0.506 29.917 29.762 -0.585 0.000 1.392 209 H HN 0.631 nan 8.280 nan 0.000 0.554 210 S N -1.008 114.409 115.700 -0.470 0.000 2.575 210 S HA 0.131 4.602 4.470 0.003 0.000 0.230 210 S C 1.720 176.022 174.600 -0.497 0.000 1.062 210 S CA -0.573 57.340 58.200 -0.479 0.000 0.913 210 S CB 0.399 63.384 63.200 -0.359 0.000 0.837 210 S HN 0.058 nan 8.310 nan 0.000 0.487 211 K N 1.700 121.677 120.400 -0.704 0.000 2.243 211 K HA 0.344 4.666 4.320 0.003 0.000 0.201 211 K C 1.891 178.194 176.600 -0.495 0.000 1.051 211 K CA 0.424 56.231 56.287 -0.800 0.000 0.970 211 K CB -0.601 30.925 32.500 -1.624 0.000 0.755 211 K HN 0.398 nan 8.250 nan 0.000 0.465 212 L N 0.804 121.796 121.223 -0.384 0.000 2.027 212 L HA -0.121 4.221 4.340 0.003 0.000 0.206 212 L C -0.658 176.183 176.870 -0.049 0.000 1.074 212 L CA 1.317 56.092 54.840 -0.108 0.000 0.745 212 L CB -1.367 40.667 42.059 -0.041 0.000 0.898 212 L HN 0.043 nan 8.230 nan 0.000 0.433 213 P HA -0.157 nan 4.420 nan 0.000 0.220 213 P C 1.023 178.283 177.300 -0.067 0.000 1.148 213 P CA 1.096 64.140 63.100 -0.093 0.000 0.803 213 P CB 0.018 31.621 31.700 -0.162 0.000 0.782 214 E N -0.631 119.516 120.200 -0.087 0.000 2.472 214 E HA -0.094 4.257 4.350 0.003 0.000 0.200 214 E C 0.150 176.762 176.600 0.020 0.000 1.046 214 E CA 0.458 56.829 56.400 -0.047 0.000 0.871 214 E CB -0.172 29.482 29.700 -0.077 0.000 0.806 214 E HN 0.281 nan 8.360 nan 0.000 0.533 215 E N 0.995 121.226 120.200 0.052 0.000 2.130 215 E HA -0.007 4.345 4.350 0.003 0.000 0.284 215 E C 0.505 177.133 176.600 0.048 0.000 1.018 215 E CA -0.161 56.286 56.400 0.078 0.000 0.817 215 E CB 0.721 30.497 29.700 0.126 0.000 1.078 215 E HN 0.194 nan 8.360 nan 0.000 0.396 216 E N 2.550 122.770 120.200 0.035 0.000 2.223 216 E HA -0.305 4.047 4.350 0.003 0.000 0.249 216 E C 0.748 177.368 176.600 0.032 0.000 1.008 216 E CA 1.851 58.266 56.400 0.026 0.000 0.975 216 E CB -0.511 29.201 29.700 0.021 0.000 0.901 216 E HN 0.475 nan 8.360 nan 0.000 0.537 217 G N -0.225 108.599 108.800 0.040 0.000 3.820 217 G HA2 0.292 4.253 3.960 0.003 0.000 0.293 217 G HA3 0.292 4.253 3.960 0.003 0.000 0.293 217 G C 0.757 175.704 174.900 0.079 0.000 1.152 217 G CA -0.099 45.031 45.100 0.050 0.000 0.921 217 G HN 0.220 nan 8.290 nan 0.000 0.544 218 L N 0.965 122.242 121.223 0.091 0.000 2.127 218 L HA 0.080 4.422 4.340 0.003 0.000 0.211 218 L C 2.373 179.353 176.870 0.184 0.000 1.089 218 L CA 2.161 57.086 54.840 0.142 0.000 0.757 218 L CB -0.245 41.895 42.059 0.135 0.000 0.899 218 L HN 0.200 nan 8.230 nan 0.000 0.434 219 G N -0.869 108.006 108.800 0.126 0.000 3.088 219 G HA2 0.052 4.014 3.960 0.003 0.000 0.212 219 G HA3 0.052 4.014 3.960 0.003 0.000 0.212 219 G C 0.103 175.054 174.900 0.085 0.000 1.173 219 G CA 0.205 45.371 45.100 0.109 0.000 0.779 219 G HN 0.556 nan 8.290 nan 0.000 0.540 220 E N -0.497 119.756 120.200 0.088 0.000 2.343 220 E HA 0.464 4.815 4.350 0.003 0.000 0.270 220 E C -0.935 175.706 176.600 0.067 0.000 0.895 220 E CA -1.148 55.290 56.400 0.062 0.000 0.767 220 E CB 1.713 31.439 29.700 0.043 0.000 1.248 220 E HN -0.057 nan 8.360 nan 0.000 0.440 221 K N 1.387 121.810 120.400 0.038 0.000 2.379 221 K HA 0.207 4.529 4.320 0.003 0.000 0.284 221 K C -1.065 175.542 176.600 0.012 0.000 1.044 221 K CA 0.471 56.767 56.287 0.015 0.000 0.974 221 K CB 0.885 33.371 32.500 -0.024 0.000 0.962 221 K HN 0.585 nan 8.250 nan 0.000 0.474 222 T N 2.478 117.041 114.554 0.015 0.000 2.802 222 T HA 0.115 4.466 4.350 0.003 0.000 0.311 222 T C -0.072 174.635 174.700 0.011 0.000 1.405 222 T CA -0.843 61.266 62.100 0.014 0.000 1.016 222 T CB 1.191 70.077 68.868 0.030 0.000 1.352 222 T HN 0.647 nan 8.240 nan 0.000 0.498 223 K N 1.492 121.896 120.400 0.007 0.000 2.107 223 K HA -0.072 4.250 4.320 0.003 0.000 0.211 223 K C 1.610 178.224 176.600 0.023 0.000 1.049 223 K CA 1.814 58.106 56.287 0.008 0.000 0.927 223 K CB -0.623 31.880 32.500 0.006 0.000 0.714 223 K HN 0.458 nan 8.250 nan 0.000 0.452 224 L N -0.853 120.389 121.223 0.031 0.000 2.529 224 L HA 0.128 4.470 4.340 0.003 0.000 0.223 224 L C 0.206 177.123 176.870 0.079 0.000 1.113 224 L CA 0.074 54.938 54.840 0.040 0.000 0.861 224 L CB 0.024 42.095 42.059 0.020 0.000 1.012 224 L HN 0.275 nan 8.230 nan 0.000 0.461 225 N N -0.187 118.571 118.700 0.096 0.000 2.790 225 N HA 0.164 4.905 4.740 0.003 0.000 0.256 225 N C -1.865 173.730 175.510 0.140 0.000 1.409 225 N CA -1.436 51.719 53.050 0.175 0.000 0.799 225 N CB 1.069 39.654 38.487 0.163 0.000 1.170 225 N HN -0.174 nan 8.380 nan 0.000 0.507 226 P HA -0.060 nan 4.420 nan 0.000 0.220 226 P C -0.508 176.567 177.300 -0.374 0.000 1.148 226 P CA 0.918 63.892 63.100 -0.210 0.000 0.803 226 P CB 0.127 31.611 31.700 -0.361 0.000 0.782 227 F N 0.397 120.491 119.950 0.241 0.000 2.444 227 F HA 0.360 4.889 4.527 0.003 0.000 0.342 227 F C 1.053 177.013 175.800 0.267 0.000 1.121 227 F CA -1.201 56.923 58.000 0.208 0.000 0.997 227 F CB 1.585 40.722 39.000 0.228 0.000 1.130 227 F HN -0.446 nan 8.300 nan 0.000 0.454 228 K N 2.884 123.446 120.400 0.271 0.000 2.295 228 K HA 0.382 4.704 4.320 0.003 0.000 0.270 228 K C -1.289 175.364 176.600 0.089 0.000 1.011 228 K CA -0.061 56.343 56.287 0.195 0.000 0.953 228 K CB 0.749 33.281 32.500 0.053 0.000 0.956 228 K HN 0.441 nan 8.250 nan 0.000 0.477 229 F N 1.451 121.486 119.950 0.142 0.000 2.460 229 F HA 0.274 4.803 4.527 0.003 0.000 0.341 229 F C -0.537 175.300 175.800 0.063 0.000 1.130 229 F CA -0.907 57.173 58.000 0.134 0.000 0.962 229 F CB 1.637 40.739 39.000 0.170 0.000 1.171 229 F HN 0.044 nan 8.300 nan 0.000 0.436 230 V N 3.111 123.084 119.914 0.099 0.000 2.483 230 V HA 0.545 4.667 4.120 0.003 0.000 0.297 230 V C 0.332 176.558 176.094 0.220 0.000 1.027 230 V CA -1.002 61.372 62.300 0.125 0.000 0.855 230 V CB 1.624 33.487 31.823 0.067 0.000 0.995 230 V HN 0.845 nan 8.190 nan 0.000 0.424 231 G N 4.613 113.518 108.800 0.176 0.000 2.398 231 G HA2 0.445 4.407 3.960 0.003 0.000 0.246 231 G HA3 0.445 4.407 3.960 0.003 0.000 0.246 231 G C -0.377 174.612 174.900 0.148 0.000 1.289 231 G CA -0.305 44.874 45.100 0.133 0.000 0.869 231 G HN 0.617 nan 8.290 nan 0.000 0.543 232 L N 1.452 122.733 121.223 0.097 0.000 2.371 232 L HA 0.281 4.623 4.340 0.003 0.000 0.272 232 L C 0.672 177.512 176.870 -0.050 0.000 1.124 232 L CA -0.463 54.426 54.840 0.083 0.000 0.816 232 L CB 1.084 43.151 42.059 0.014 0.000 1.129 232 L HN 0.444 nan 8.230 nan 0.000 0.448 233 K N 2.059 122.457 120.400 -0.003 0.000 2.185 233 K HA 0.247 4.569 4.320 0.003 0.000 0.271 233 K C -0.559 175.815 176.600 -0.378 0.000 1.013 233 K CA -0.448 55.699 56.287 -0.233 0.000 0.943 233 K CB 0.718 33.069 32.500 -0.248 0.000 0.998 233 K HN 0.591 nan 8.250 nan 0.000 0.468 234 N N 0.789 119.140 118.700 -0.581 0.000 2.335 234 N HA 0.573 5.314 4.740 0.003 0.000 0.304 234 N C -1.249 173.917 175.510 -0.574 0.000 1.135 234 N CA -0.698 52.142 53.050 -0.350 0.000 0.817 234 N CB 0.933 39.325 38.487 -0.158 0.000 1.294 234 N HN 0.207 nan 8.380 nan 0.000 0.497 235 F N -1.702 118.279 119.950 0.052 0.000 2.640 235 F HA 0.674 5.203 4.527 0.003 0.000 0.324 235 F C -2.353 173.502 175.800 0.092 0.000 1.077 235 F CA -2.392 55.644 58.000 0.060 0.000 0.965 235 F CB 1.027 40.063 39.000 0.060 0.000 1.351 235 F HN 0.309 nan 8.300 nan 0.000 0.487 236 P HA 0.182 nan 4.420 nan 0.000 0.274 236 P C -0.370 177.068 177.300 0.230 0.000 1.246 236 P CA -0.215 63.017 63.100 0.219 0.000 0.795 236 P CB 0.605 32.403 31.700 0.163 0.000 1.006 237 C N -0.194 119.241 119.300 0.225 0.000 2.668 237 C HA 0.157 4.619 4.460 0.003 0.000 0.301 237 C C 0.942 176.021 174.990 0.148 0.000 1.351 237 C CA 0.097 59.252 59.018 0.228 0.000 1.757 237 C CB -1.829 26.101 27.740 0.316 0.000 2.179 237 C HN 0.599 nan 8.230 nan 0.000 0.586 238 T N -1.055 113.571 114.554 0.121 0.000 2.860 238 T HA 0.156 4.507 4.350 0.003 0.000 0.299 238 T C -1.512 173.228 174.700 0.066 0.000 1.045 238 T CA -0.664 61.485 62.100 0.081 0.000 1.071 238 T CB 0.781 69.693 68.868 0.073 0.000 0.985 238 T HN -0.008 nan 8.240 nan 0.000 0.537 239 P HA -0.112 nan 4.420 nan 0.000 0.215 239 P C 1.301 178.619 177.300 0.030 0.000 1.157 239 P CA 1.216 64.335 63.100 0.031 0.000 0.874 239 P CB 0.029 31.740 31.700 0.019 0.000 0.790 240 E N -0.884 119.335 120.200 0.033 0.000 2.077 240 E HA -0.148 4.204 4.350 0.003 0.000 0.193 240 E C 2.206 178.825 176.600 0.032 0.000 0.989 240 E CA 1.441 57.858 56.400 0.029 0.000 0.800 240 E CB -1.106 28.612 29.700 0.031 0.000 0.746 240 E HN 0.117 nan 8.360 nan 0.000 0.452 241 S N -0.074 115.657 115.700 0.052 0.000 2.348 241 S HA -0.132 4.340 4.470 0.003 0.000 0.221 241 S C 1.778 176.389 174.600 0.018 0.000 1.033 241 S CA 0.771 59.008 58.200 0.062 0.000 1.010 241 S CB -0.224 63.046 63.200 0.116 0.000 0.891 241 S HN 0.091 nan 8.310 nan 0.000 0.442 242 L N 1.445 122.690 121.223 0.036 0.000 2.081 242 L HA -0.133 4.209 4.340 0.003 0.000 0.212 242 L C 2.705 179.566 176.870 -0.014 0.000 1.080 242 L CA 1.444 56.295 54.840 0.019 0.000 0.754 242 L CB -1.482 40.612 42.059 0.058 0.000 0.893 242 L HN 0.478 nan 8.230 nan 0.000 0.433 243 C N -0.861 118.436 119.300 -0.005 0.000 2.466 243 C HA -0.117 4.345 4.460 0.003 0.000 0.278 243 C C 2.404 177.377 174.990 -0.029 0.000 1.288 243 C CA 0.317 59.328 59.018 -0.011 0.000 1.722 243 C CB -0.747 26.992 27.740 -0.002 0.000 2.017 243 C HN 0.553 nan 8.230 nan 0.000 0.488 244 D N 1.101 121.481 120.400 -0.033 0.000 2.087 244 D HA -0.146 4.496 4.640 0.003 0.000 0.192 244 D C 2.273 178.507 176.300 -0.109 0.000 0.993 244 D CA 2.087 56.057 54.000 -0.050 0.000 0.828 244 D CB -0.992 39.796 40.800 -0.020 0.000 0.968 244 D HN 0.448 nan 8.370 nan 0.000 0.448 245 V N -0.234 119.559 119.914 -0.202 0.000 2.332 245 V HA -0.208 3.914 4.120 0.003 0.000 0.248 245 V C 2.430 178.478 176.094 -0.077 0.000 1.055 245 V CA 1.383 63.500 62.300 -0.305 0.000 1.038 245 V CB -1.174 30.294 31.823 -0.593 0.000 0.651 245 V HN 0.135 nan 8.190 nan 0.000 0.450 246 L N 1.695 122.881 121.223 -0.063 0.000 2.549 246 L HA -0.047 4.295 4.340 0.003 0.000 0.230 246 L C 2.292 179.169 176.870 0.012 0.000 1.162 246 L CA 1.485 56.319 54.840 -0.011 0.000 0.834 246 L CB -0.409 41.641 42.059 -0.015 0.000 0.947 246 L HN 0.721 nan 8.230 nan 0.000 0.452 247 S N -2.616 113.076 115.700 -0.014 0.000 2.578 247 S HA 0.292 4.764 4.470 0.003 0.000 0.231 247 S C 0.585 175.149 174.600 -0.059 0.000 0.994 247 S CA -0.546 57.641 58.200 -0.023 0.000 0.956 247 S CB 0.166 63.349 63.200 -0.030 0.000 0.870 247 S HN 0.121 nan 8.310 nan 0.000 0.494 248 M N 2.092 121.642 119.600 -0.083 0.000 2.227 248 M HA 0.373 4.855 4.480 0.003 0.000 0.316 248 M C -0.605 175.475 176.300 -0.367 0.000 1.144 248 M CA -0.124 55.006 55.300 -0.283 0.000 1.121 248 M CB 0.513 32.812 32.600 -0.502 0.000 1.440 248 M HN 0.087 nan 8.290 nan 0.000 0.473 249 D N 1.145 121.218 120.400 -0.546 0.000 2.217 249 D HA 0.458 5.100 4.640 0.003 0.000 0.243 249 D C -1.384 174.457 176.300 -0.765 0.000 1.054 249 D CA 0.041 53.785 54.000 -0.426 0.000 0.838 249 D CB 1.271 41.925 40.800 -0.244 0.000 1.162 249 D HN 0.207 nan 8.370 nan 0.000 0.472 250 F N 1.813 121.591 119.950 -0.287 0.000 2.507 250 F HA 0.328 4.857 4.527 0.003 0.000 0.327 250 F C -1.112 174.349 175.800 -0.564 0.000 1.068 250 F CA -1.811 55.849 58.000 -0.566 0.000 0.965 250 F CB 1.227 39.670 39.000 -0.929 0.000 1.192 250 F HN 0.148 nan 8.300 nan 0.000 0.476 251 P HA 0.085 nan 4.420 nan 0.000 0.258 251 P C -1.013 176.242 177.300 -0.075 0.000 1.403 251 P CA 0.547 63.529 63.100 -0.197 0.000 0.826 251 P CB -0.485 31.184 31.700 -0.051 0.000 1.414 252 F N -3.054 116.932 119.950 0.061 0.000 2.713 252 F HA 0.507 5.035 4.527 0.003 0.000 0.311 252 F C -0.527 175.267 175.800 -0.011 0.000 1.141 252 F CA -1.733 56.262 58.000 -0.009 0.000 0.939 252 F CB 1.201 40.100 39.000 -0.167 0.000 1.325 252 F HN -0.336 nan 8.300 nan 0.000 0.453 253 E N 2.163 122.549 120.200 0.310 0.000 2.166 253 E HA 0.255 4.607 4.350 0.003 0.000 0.279 253 E C -0.744 175.988 176.600 0.220 0.000 1.095 253 E CA -0.513 56.006 56.400 0.198 0.000 0.888 253 E CB 1.419 31.183 29.700 0.107 0.000 1.041 253 E HN 0.700 nan 8.360 nan 0.000 0.414 254 V N 4.939 124.977 119.914 0.207 0.000 2.599 254 V HA -0.061 4.060 4.120 0.003 0.000 0.300 254 V C 0.549 176.646 176.094 0.005 0.000 1.034 254 V CA 0.698 63.048 62.300 0.083 0.000 1.115 254 V CB 1.351 33.147 31.823 -0.045 0.000 0.934 254 V HN 0.873 nan 8.190 nan 0.000 0.485 255 D N 4.215 124.591 120.400 -0.040 0.000 2.369 255 D HA 0.321 4.963 4.640 0.003 0.000 0.231 255 D C 0.541 176.800 176.300 -0.068 0.000 0.967 255 D CA 1.457 55.475 54.000 0.030 0.000 0.905 255 D CB 0.733 41.603 40.800 0.117 0.000 1.044 255 D HN 0.872 nan 8.370 nan 0.000 0.487 256 G N -0.748 107.925 108.800 -0.211 0.000 2.489 256 G HA2 0.494 4.456 3.960 0.003 0.000 0.305 256 G HA3 0.494 4.456 3.960 0.003 0.000 0.305 256 G C -1.837 172.726 174.900 -0.562 0.000 1.311 256 G CA -0.735 43.946 45.100 -0.698 0.000 0.813 256 G HN 0.093 nan 8.290 nan 0.000 0.480 257 L N 0.299 121.105 121.223 -0.695 0.000 2.341 257 L HA 0.618 4.959 4.340 0.003 0.000 0.278 257 L C -0.567 176.117 176.870 -0.311 0.000 1.005 257 L CA -0.724 53.853 54.840 -0.438 0.000 0.818 257 L CB 1.940 43.738 42.059 -0.436 0.000 1.259 257 L HN 0.242 nan 8.230 nan 0.000 0.418 258 L N 2.889 124.028 121.223 -0.140 0.000 2.317 258 L HA 0.515 4.856 4.340 0.003 0.000 0.281 258 L C -1.059 175.749 176.870 -0.104 0.000 1.024 258 L CA -0.335 54.556 54.840 0.085 0.000 0.810 258 L CB 1.692 43.919 42.059 0.280 0.000 1.240 258 L HN 0.395 nan 8.230 nan 0.000 0.427 259 F N 2.264 122.338 119.950 0.208 0.000 2.375 259 F HA 0.424 4.953 4.527 0.003 0.000 0.361 259 F C -0.333 175.709 175.800 0.403 0.000 1.117 259 F CA -0.463 57.761 58.000 0.374 0.000 1.037 259 F CB 0.850 40.043 39.000 0.321 0.000 1.192 259 F HN 0.221 nan 8.300 nan 0.000 0.452 260 Y N 0.929 121.512 120.300 0.472 0.000 2.420 260 Y HA 0.326 4.877 4.550 0.003 0.000 0.334 260 Y C 0.043 175.834 175.900 -0.182 0.000 1.094 260 Y CA -0.823 57.373 58.100 0.160 0.000 1.126 260 Y CB 1.251 39.754 38.460 0.071 0.000 1.217 260 Y HN 0.521 nan 8.280 nan 0.000 0.462 261 H N 2.231 120.938 119.070 -0.604 0.000 2.527 261 H HA 0.234 4.792 4.556 0.003 0.000 0.321 261 H C 0.618 175.677 175.328 -0.448 0.000 1.087 261 H CA -0.341 55.053 56.048 -1.090 0.000 1.337 261 H CB 1.093 30.145 29.762 -1.184 0.000 1.440 261 H HN 0.678 nan 8.280 nan 0.000 0.490 262 K N 2.744 122.890 120.400 -0.424 0.000 2.152 262 K HA -0.204 4.117 4.320 0.003 0.000 0.206 262 K C 1.534 178.114 176.600 -0.033 0.000 1.048 262 K CA 1.449 57.627 56.287 -0.182 0.000 0.933 262 K CB 0.137 32.541 32.500 -0.160 0.000 0.721 262 K HN 0.610 nan 8.250 nan 0.000 0.447 263 Q N 0.403 120.315 119.800 0.186 0.000 2.269 263 Q HA -0.000 4.341 4.340 0.003 0.000 0.201 263 Q C 0.709 176.758 176.000 0.081 0.000 0.946 263 Q CA 0.650 56.545 55.803 0.154 0.000 0.877 263 Q CB 0.120 28.978 28.738 0.200 0.000 0.963 263 Q HN 0.144 nan 8.270 nan 0.000 0.472 264 T N 1.018 115.587 114.554 0.024 0.000 2.937 264 T HA -0.021 4.331 4.350 0.003 0.000 0.316 264 T C 0.151 174.886 174.700 0.059 0.000 1.079 264 T CA -0.498 61.590 62.100 -0.021 0.000 1.131 264 T CB 0.242 69.012 68.868 -0.164 0.000 1.000 264 T HN 0.352 nan 8.240 nan 0.000 0.549 265 H N 2.397 121.461 119.070 -0.010 0.000 2.584 265 H HA 0.300 4.858 4.556 0.003 0.000 0.299 265 H C -0.892 174.498 175.328 0.104 0.000 1.548 265 H CA -0.915 55.165 56.048 0.054 0.000 1.544 265 H CB -0.212 29.590 29.762 0.067 0.000 1.732 265 H HN 0.650 nan 8.280 nan 0.000 0.813 266 Y N 1.352 121.725 120.300 0.122 0.000 2.385 266 Y HA 0.307 4.859 4.550 0.003 0.000 0.341 266 Y C -0.575 175.415 175.900 0.149 0.000 0.965 266 Y CA -0.534 57.612 58.100 0.076 0.000 1.180 266 Y CB 0.675 39.151 38.460 0.026 0.000 1.139 266 Y HN 0.707 nan 8.280 nan 0.000 0.502 267 S N 6.728 122.308 115.700 -0.201 0.000 2.561 267 S HA 0.626 5.098 4.470 0.003 0.000 0.303 267 S C -3.175 171.342 174.600 -0.139 0.000 1.110 267 S CA -1.949 56.226 58.200 -0.042 0.000 1.034 267 S CB 2.035 65.172 63.200 -0.105 0.000 1.010 267 S HN 0.393 nan 8.310 nan 0.000 0.482 268 P HA 0.476 nan 4.420 nan 0.000 0.265 268 P C 0.706 177.995 177.300 -0.018 0.000 1.193 268 P CA 1.317 64.445 63.100 0.046 0.000 0.765 268 P CB 0.251 32.028 31.700 0.128 0.000 0.823 269 G N 1.481 110.261 108.800 -0.032 0.000 2.462 269 G HA2 0.066 4.028 3.960 0.003 0.000 0.685 269 G HA3 0.066 4.028 3.960 0.003 0.000 0.685 269 G C -0.454 174.404 174.900 -0.069 0.000 1.295 269 G CA -0.334 44.744 45.100 -0.037 0.000 0.941 269 G HN 0.660 nan 8.290 nan 0.000 0.554 270 S N -1.247 114.420 115.700 -0.054 0.000 2.576 270 S HA 0.752 5.223 4.470 0.003 0.000 0.276 270 S C 0.272 174.834 174.600 -0.062 0.000 1.339 270 S CA 0.875 59.038 58.200 -0.062 0.000 1.039 270 S CB 1.893 65.069 63.200 -0.039 0.000 0.902 270 S HN 2.258 nan 8.310 nan 0.000 0.516 271 T N 1.072 115.586 114.554 -0.066 0.000 2.932 271 T HA 0.524 4.876 4.350 0.003 0.000 0.318 271 T C -2.524 172.165 174.700 -0.019 0.000 1.265 271 T CA -1.489 60.576 62.100 -0.059 0.000 1.036 271 T CB 1.857 70.659 68.868 -0.111 0.000 1.209 271 T HN 0.459 nan 8.240 nan 0.000 0.484 272 P HA 0.122 nan 4.420 nan 0.000 0.236 272 P C 1.228 178.618 177.300 0.150 0.000 1.177 272 P CA 0.116 63.262 63.100 0.077 0.000 0.773 272 P CB 0.195 31.938 31.700 0.072 0.000 0.878 273 L N -0.223 121.032 121.223 0.054 0.000 2.650 273 L HA 0.094 4.436 4.340 0.003 0.000 0.235 273 L C 0.500 177.368 176.870 -0.003 0.000 1.149 273 L CA 0.354 55.200 54.840 0.011 0.000 0.887 273 L CB -0.795 41.163 42.059 -0.167 0.000 1.021 273 L HN -0.215 nan 8.230 nan 0.000 0.441 274 V N -1.072 118.875 119.914 0.056 0.000 2.567 274 V HA 0.698 4.820 4.120 0.003 0.000 0.298 274 V C 0.404 176.562 176.094 0.107 0.000 1.047 274 V CA -0.745 61.525 62.300 -0.051 0.000 0.880 274 V CB 1.426 33.060 31.823 -0.315 0.000 1.009 274 V HN 0.189 nan 8.190 nan 0.000 0.429 275 G N 3.050 112.024 108.800 0.290 0.000 2.434 275 G HA2 0.653 4.614 3.960 0.003 0.000 0.330 275 G HA3 0.653 4.614 3.960 0.003 0.000 0.330 275 G C -1.447 173.699 174.900 0.410 0.000 1.155 275 G CA -0.570 44.711 45.100 0.303 0.000 0.917 275 G HN 0.690 nan 8.290 nan 0.000 0.493 276 W N 2.089 123.420 121.300 0.052 0.000 2.998 276 W HA 0.706 5.368 4.660 0.002 0.000 0.335 276 W C -2.273 174.233 176.519 -0.021 0.000 1.110 276 W CA -0.781 56.528 57.345 -0.060 0.000 1.230 276 W CB 1.600 30.833 29.460 -0.379 0.000 1.405 276 W HN 0.387 nan 8.180 nan 0.000 0.493 277 L N 5.619 126.479 121.223 -0.606 0.000 2.545 277 L HA 0.406 4.748 4.340 0.003 0.000 0.258 277 L C 0.035 176.443 176.870 -0.769 0.000 0.942 277 L CA -1.116 53.463 54.840 -0.435 0.000 0.855 277 L CB 2.174 44.194 42.059 -0.065 0.000 1.374 277 L HN 0.379 nan 8.230 nan 0.000 0.411 278 R N 2.594 122.755 120.500 -0.564 0.000 2.641 278 R HA 0.194 4.536 4.340 0.003 0.000 0.269 278 R C -1.558 174.369 176.300 -0.622 0.000 1.074 278 R CA -1.937 53.751 56.100 -0.688 0.000 1.133 278 R CB 0.575 30.385 30.300 -0.818 0.000 1.029 278 R HN 0.355 nan 8.270 nan 0.000 0.488 279 P HA -0.183 nan 4.420 nan 0.000 0.215 279 P C 0.816 177.993 177.300 -0.205 0.000 1.157 279 P CA 1.730 64.662 63.100 -0.280 0.000 0.874 279 P CB -0.256 31.344 31.700 -0.167 0.000 0.790 280 Y N -2.352 117.929 120.300 -0.032 0.000 2.621 280 Y HA 0.253 4.805 4.550 0.003 0.000 0.330 280 Y C 2.059 177.952 175.900 -0.012 0.000 1.219 280 Y CA -0.103 57.988 58.100 -0.016 0.000 1.286 280 Y CB -1.573 36.881 38.460 -0.009 0.000 1.053 280 Y HN -0.115 nan 8.280 nan 0.000 0.498 281 M N -0.479 119.019 119.600 -0.170 0.000 2.538 281 M HA 0.027 4.508 4.480 0.003 0.000 0.259 281 M C 2.165 178.436 176.300 -0.047 0.000 1.217 281 M CA 0.576 55.831 55.300 -0.076 0.000 1.131 281 M CB 0.282 32.794 32.600 -0.146 0.000 1.382 281 M HN 0.313 nan 8.290 nan 0.000 0.520 282 V N -1.308 118.574 119.914 -0.054 0.000 2.317 282 V HA -0.266 3.855 4.120 0.003 0.000 0.251 282 V C 2.019 178.093 176.094 -0.032 0.000 1.065 282 V CA 2.557 64.835 62.300 -0.037 0.000 1.049 282 V CB -1.163 30.665 31.823 0.009 0.000 0.651 282 V HN 0.383 nan 8.190 nan 0.000 0.450 283 S N 0.723 116.417 115.700 -0.010 0.000 2.377 283 S HA -0.288 4.183 4.470 0.003 0.000 0.224 283 S C 1.578 176.167 174.600 -0.018 0.000 1.042 283 S CA 2.423 60.619 58.200 -0.007 0.000 1.086 283 S CB -0.742 62.463 63.200 0.009 0.000 0.995 283 S HN 0.840 nan 8.310 nan 0.000 0.428 284 D N 0.152 120.545 120.400 -0.012 0.000 2.081 284 D HA -0.093 4.549 4.640 0.003 0.000 0.194 284 D C 2.032 178.308 176.300 -0.040 0.000 0.986 284 D CA 1.317 55.305 54.000 -0.020 0.000 0.837 284 D CB -0.494 40.300 40.800 -0.010 0.000 0.985 284 D HN 0.185 nan 8.370 nan 0.000 0.448 285 V N -0.029 119.854 119.914 -0.052 0.000 2.407 285 V HA -0.145 3.977 4.120 0.003 0.000 0.248 285 V C 1.468 177.497 176.094 -0.107 0.000 1.055 285 V CA 1.473 63.726 62.300 -0.077 0.000 1.049 285 V CB -0.118 31.656 31.823 -0.082 0.000 0.662 285 V HN 0.153 nan 8.190 nan 0.000 0.455 286 L N 1.125 122.283 121.223 -0.109 0.000 2.640 286 L HA 0.519 4.861 4.340 0.003 0.000 0.230 286 L C 1.539 178.361 176.870 -0.081 0.000 1.123 286 L CA 0.961 55.726 54.840 -0.125 0.000 0.900 286 L CB -0.813 41.162 42.059 -0.140 0.000 1.146 286 L HN 0.511 nan 8.230 nan 0.000 0.484 287 G N 0.977 109.741 108.800 -0.059 0.000 2.369 287 G HA2 -0.127 3.835 3.960 0.003 0.000 0.286 287 G HA3 -0.127 3.835 3.960 0.003 0.000 0.286 287 G C 0.071 174.952 174.900 -0.032 0.000 0.938 287 G CA 0.724 45.799 45.100 -0.041 0.000 1.271 287 G HN 0.491 nan 8.290 nan 0.000 0.488 288 V N -2.858 117.041 119.914 -0.025 0.000 3.159 288 V HA 0.973 5.095 4.120 0.003 0.000 0.308 288 V C 0.347 176.437 176.094 -0.007 0.000 1.190 288 V CA -0.867 61.424 62.300 -0.015 0.000 1.037 288 V CB 1.553 33.368 31.823 -0.012 0.000 1.060 288 V HN 1.807 nan 8.190 nan 0.000 0.437 289 A N 1.621 124.439 122.820 -0.003 0.000 2.371 289 A HA 0.855 5.176 4.320 0.003 0.000 0.257 289 A C 0.056 177.642 177.584 0.002 0.000 1.089 289 A CA 0.176 52.213 52.037 -0.000 0.000 0.794 289 A CB 0.740 19.739 19.000 -0.000 0.000 1.029 289 A HN 2.382 nan 8.150 nan 0.000 0.488 290 V N -0.588 119.328 119.914 0.004 0.000 2.932 290 V HA 0.687 4.808 4.120 0.003 0.000 0.307 290 V C -3.103 172.994 176.094 0.006 0.000 1.147 290 V CA -2.184 60.120 62.300 0.006 0.000 0.951 290 V CB 1.281 33.110 31.823 0.010 0.000 1.031 290 V HN 0.702 nan 8.190 nan 0.000 0.426 291 P HA 0.443 nan 4.420 nan 0.000 0.267 291 P C 0.143 177.447 177.300 0.008 0.000 1.209 291 P CA 0.504 63.606 63.100 0.002 0.000 0.763 291 P CB 0.610 32.309 31.700 -0.003 0.000 0.816 292 A N 3.164 125.988 122.820 0.006 0.000 2.483 292 A HA 0.574 4.896 4.320 0.003 0.000 0.238 292 A C 0.827 178.417 177.584 0.010 0.000 1.070 292 A CA 0.953 52.995 52.037 0.009 0.000 0.770 292 A CB -0.380 18.623 19.000 0.005 0.000 1.008 292 A HN 0.769 nan 8.150 nan 0.000 0.497 293 G N 1.058 109.867 108.800 0.015 0.000 2.356 293 G HA2 0.348 4.310 3.960 0.003 0.000 0.300 293 G HA3 0.348 4.310 3.960 0.003 0.000 0.300 293 G C -2.437 172.479 174.900 0.028 0.000 1.331 293 G CA -0.023 45.086 45.100 0.016 0.000 0.905 293 G HN 0.359 nan 8.290 nan 0.000 0.587 294 P HA -0.137 nan 4.420 nan 0.000 0.219 294 P C 2.199 179.538 177.300 0.064 0.000 1.161 294 P CA 1.436 64.560 63.100 0.040 0.000 0.909 294 P CB 0.069 31.793 31.700 0.040 0.000 0.793 295 L N -2.400 118.863 121.223 0.066 0.000 2.275 295 L HA -0.111 4.231 4.340 0.003 0.000 0.215 295 L C 2.251 179.176 176.870 0.092 0.000 1.119 295 L CA 1.549 56.432 54.840 0.073 0.000 0.790 295 L CB -0.786 41.305 42.059 0.053 0.000 0.919 295 L HN 0.101 nan 8.230 nan 0.000 0.443 296 T N -2.039 112.566 114.554 0.085 0.000 3.054 296 T HA 0.061 4.413 4.350 0.003 0.000 0.255 296 T C 0.727 175.499 174.700 0.119 0.000 1.035 296 T CA -0.092 62.068 62.100 0.100 0.000 0.941 296 T CB -0.013 68.888 68.868 0.054 0.000 1.026 296 T HN 0.065 nan 8.240 nan 0.000 0.533 297 T N 3.917 118.522 114.554 0.085 0.000 2.784 297 T HA 0.198 4.550 4.350 0.003 0.000 0.291 297 T C 0.084 174.749 174.700 -0.059 0.000 0.942 297 T CA 0.196 62.307 62.100 0.020 0.000 1.161 297 T CB 0.447 69.313 68.868 -0.003 0.000 0.885 297 T HN 0.345 nan 8.240 nan 0.000 0.534 298 K N 4.497 124.835 120.400 -0.103 0.000 2.154 298 K HA 0.349 4.671 4.320 0.003 0.000 0.264 298 K C -2.041 174.351 176.600 -0.346 0.000 1.008 298 K CA -1.531 54.569 56.287 -0.311 0.000 0.937 298 K CB 0.281 32.714 32.500 -0.111 0.000 1.002 298 K HN 0.394 nan 8.250 nan 0.000 0.469 299 P HA 0.192 nan 4.420 nan 0.000 0.292 299 P C -1.163 176.038 177.300 -0.165 0.000 1.287 299 P CA -0.155 62.771 63.100 -0.290 0.000 0.800 299 P CB 1.207 32.712 31.700 -0.326 0.000 0.945 300 D N 0.000 120.335 120.400 -0.108 0.000 6.856 300 D HA 0.000 4.642 4.640 0.003 0.000 0.175 300 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 300 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683