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 3fp9_1_D DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDXXXXXXXX DTRPRKLRPG DSLLVDTKAG YAFERIPKAE VEDLVLEELV 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 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P C 0.000 177.260 177.300 -0.066 0.000 1.155 98 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 98 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 99 S N -0.342 115.299 115.700 -0.098 0.000 2.568 99 S HA 0.903 5.374 4.470 0.001 0.000 0.302 99 S C 0.105 174.577 174.600 -0.213 0.000 1.082 99 S CA -0.122 57.968 58.200 -0.183 0.000 1.009 99 S CB 1.961 64.990 63.200 -0.285 0.000 1.069 99 S HN 0.748 nan 8.310 nan 0.000 0.500 100 G N 0.123 108.774 108.800 -0.248 0.000 3.107 100 G HA2 0.767 4.727 3.960 0.001 0.000 0.232 100 G HA3 0.767 4.727 3.960 0.001 0.000 0.232 100 G C -1.875 172.778 174.900 -0.411 0.000 1.339 100 G CA -0.427 44.563 45.100 -0.182 0.000 1.033 100 G HN 0.552 nan 8.290 nan 0.000 0.567 101 Y N -2.214 118.076 120.300 -0.017 0.000 2.625 101 Y HA 0.657 5.206 4.550 -0.002 0.000 0.338 101 Y C 0.536 176.434 175.900 -0.002 0.000 1.123 101 Y CA -0.165 57.925 58.100 -0.017 0.000 1.046 101 Y CB 2.508 40.955 38.460 -0.022 0.000 1.299 101 Y HN 0.946 nan 8.280 nan 0.000 0.464 102 G N -0.155 108.763 108.800 0.196 0.000 2.649 102 G HA2 0.567 4.528 3.960 0.001 0.000 0.290 102 G HA3 0.567 4.528 3.960 0.001 0.000 0.290 102 G C -2.330 172.649 174.900 0.132 0.000 1.426 102 G CA -0.767 44.419 45.100 0.145 0.000 0.794 102 G HN 0.417 nan 8.290 nan 0.000 0.483 103 V N 0.596 120.609 119.914 0.166 0.000 2.459 103 V HA 0.474 4.594 4.120 0.001 0.000 0.295 103 V C -0.111 176.015 176.094 0.053 0.000 1.029 103 V CA -0.696 61.672 62.300 0.113 0.000 0.874 103 V CB 1.431 33.377 31.823 0.206 0.000 0.985 103 V HN 0.739 nan 8.190 nan 0.000 0.438 104 L N 5.435 126.633 121.223 -0.043 0.000 2.360 104 L HA 0.327 4.668 4.340 0.001 0.000 0.276 104 L C 0.522 177.325 176.870 -0.113 0.000 1.121 104 L CA 0.783 55.588 54.840 -0.059 0.000 0.845 104 L CB 0.443 42.453 42.059 -0.083 0.000 1.143 104 L HN 0.630 nan 8.230 nan 0.000 0.452 105 L N 4.826 126.028 121.223 -0.035 0.000 2.445 105 L HA 0.583 4.923 4.340 0.001 0.000 0.207 105 L C 0.587 177.385 176.870 -0.120 0.000 1.053 105 L CA 0.392 55.221 54.840 -0.018 0.000 0.841 105 L CB -0.140 41.978 42.059 0.099 0.000 1.074 105 L HN 0.757 nan 8.230 nan 0.000 0.479 106 A N -0.208 122.541 122.820 -0.117 0.000 2.612 106 A HA 0.625 4.946 4.320 0.001 0.000 0.293 106 A C -0.702 176.735 177.584 -0.246 0.000 1.075 106 A CA -0.291 51.612 52.037 -0.222 0.000 0.680 106 A CB 1.211 20.045 19.000 -0.278 0.000 1.279 106 A HN 0.057 nan 8.150 nan 0.000 0.411 107 T N -1.064 113.301 114.554 -0.315 0.000 2.918 107 T HA 0.826 5.177 4.350 0.001 0.000 0.286 107 T C -0.432 173.992 174.700 -0.459 0.000 1.026 107 T CA -0.423 61.520 62.100 -0.263 0.000 1.031 107 T CB 1.155 69.948 68.868 -0.126 0.000 1.046 107 T HN 0.717 nan 8.240 nan 0.000 0.479 108 H N -0.187 118.869 119.070 -0.022 0.000 2.855 108 H HA 0.446 5.002 4.556 0.000 0.000 0.363 108 H C 0.368 175.687 175.328 -0.015 0.000 1.185 108 H CA -0.805 55.232 56.048 -0.018 0.000 1.174 108 H CB 1.313 31.067 29.762 -0.014 0.000 1.857 108 H HN 0.765 nan 8.280 nan 0.000 0.565 109 D N -0.008 120.462 120.400 0.117 0.000 2.328 109 D HA -0.090 4.550 4.640 0.001 0.000 0.226 109 D C 0.048 176.375 176.300 0.045 0.000 1.066 109 D CA 0.062 54.094 54.000 0.054 0.000 0.861 109 D CB -0.095 40.726 40.800 0.035 0.000 0.912 109 D HN 0.647 nan 8.370 nan 0.000 0.521 110 D N -0.429 120.006 120.400 0.059 0.000 2.559 110 D HA 0.069 4.710 4.640 0.001 0.000 0.234 110 D C -0.185 176.129 176.300 0.023 0.000 1.226 110 D CA -0.553 53.464 54.000 0.028 0.000 0.830 110 D CB -0.138 40.666 40.800 0.008 0.000 1.028 110 D HN -0.212 nan 8.370 nan 0.000 0.492 111 D N -0.316 120.103 120.400 0.031 0.000 3.059 111 D HA -0.162 4.478 4.640 0.001 0.000 0.220 111 D C -0.137 176.180 176.300 0.029 0.000 1.169 111 D CA 1.692 55.705 54.000 0.022 0.000 0.902 111 D CB -1.697 39.108 40.800 0.008 0.000 1.116 111 D HN 0.615 nan 8.370 nan 0.000 0.417 112 T N -3.226 111.361 114.554 0.056 0.000 2.950 112 T HA 0.776 5.126 4.350 0.001 0.000 0.288 112 T C 0.188 174.989 174.700 0.168 0.000 1.035 112 T CA -0.309 61.831 62.100 0.067 0.000 1.028 112 T CB 2.732 71.604 68.868 0.007 0.000 1.109 112 T HN 0.351 nan 8.240 nan 0.000 0.514 113 V N -1.688 118.319 119.914 0.155 0.000 3.049 113 V HA 0.641 4.761 4.120 0.001 0.000 0.309 113 V C -1.486 174.705 176.094 0.162 0.000 1.148 113 V CA -1.187 61.209 62.300 0.159 0.000 0.990 113 V CB 2.079 33.930 31.823 0.046 0.000 1.039 113 V HN 0.904 nan 8.190 nan 0.000 0.430 114 D N 1.725 122.222 120.400 0.162 0.000 2.264 114 D HA 0.696 5.336 4.640 0.001 0.000 0.250 114 D C -0.541 175.816 176.300 0.094 0.000 1.113 114 D CA 0.130 54.215 54.000 0.142 0.000 0.871 114 D CB 2.003 42.900 40.800 0.160 0.000 1.167 114 D HN 0.563 nan 8.370 nan 0.000 0.447 115 V N 2.501 122.477 119.914 0.103 0.000 2.888 115 V HA 0.283 4.403 4.120 0.001 0.000 0.309 115 V C -0.894 175.296 176.094 0.160 0.000 1.114 115 V CA -0.996 61.369 62.300 0.107 0.000 0.940 115 V CB 2.295 34.151 31.823 0.056 0.000 1.021 115 V HN 0.376 nan 8.190 nan 0.000 0.426 116 F N 3.360 123.357 119.950 0.078 0.000 2.350 116 F HA 0.699 5.226 4.527 0.001 0.000 0.365 116 F C 0.217 176.068 175.800 0.085 0.000 1.122 116 F CA 0.375 58.434 58.000 0.099 0.000 1.139 116 F CB 1.086 40.173 39.000 0.146 0.000 1.220 116 F HN 0.561 nan 8.300 nan 0.000 0.499 117 T N 2.886 117.255 114.554 -0.309 0.000 2.894 117 T HA 0.352 4.702 4.350 0.001 0.000 0.309 117 T C -0.106 174.425 174.700 -0.283 0.000 1.208 117 T CA -0.271 61.730 62.100 -0.164 0.000 1.016 117 T CB 1.416 70.255 68.868 -0.048 0.000 1.192 117 T HN 0.536 nan 8.240 nan 0.000 0.491 118 S N 1.580 117.196 115.700 -0.140 0.000 3.581 118 S HA -0.164 4.306 4.470 0.001 0.000 0.354 118 S C 1.185 175.680 174.600 -0.176 0.000 1.059 118 S CA 1.712 59.846 58.200 -0.111 0.000 1.060 118 S CB -1.749 61.395 63.200 -0.094 0.000 0.908 118 S HN 2.166 nan 8.310 nan 0.000 0.475 119 G N 0.636 109.289 108.800 -0.245 0.000 2.179 119 G HA2 -0.353 3.607 3.960 0.001 0.000 0.257 119 G HA3 -0.353 3.607 3.960 0.001 0.000 0.257 119 G C -0.123 174.462 174.900 -0.525 0.000 1.010 119 G CA 1.064 46.030 45.100 -0.222 0.000 0.736 119 G HN 1.247 nan 8.290 nan 0.000 0.513 120 R N -1.771 118.147 120.500 -0.970 0.000 2.734 120 R HA 0.699 5.040 4.340 0.001 0.000 0.271 120 R C -0.736 175.218 176.300 -0.577 0.000 1.021 120 R CA -1.067 54.646 56.100 -0.646 0.000 0.893 120 R CB 1.052 31.221 30.300 -0.218 0.000 1.244 120 R HN 0.119 nan 8.270 nan 0.000 0.464 121 K N 2.330 122.670 120.400 -0.100 0.000 2.234 121 K HA 0.367 4.687 4.320 0.001 0.000 0.282 121 K C -0.937 175.676 176.600 0.022 0.000 1.039 121 K CA -0.188 56.151 56.287 0.088 0.000 0.928 121 K CB 0.855 33.498 32.500 0.240 0.000 1.039 121 K HN 0.582 nan 8.250 nan 0.000 0.470 122 M N 3.021 122.636 119.600 0.026 0.000 2.531 122 M HA 0.341 4.821 4.480 0.001 0.000 0.286 122 M C -0.811 175.510 176.300 0.035 0.000 1.232 122 M CA -0.906 54.400 55.300 0.010 0.000 0.877 122 M CB 2.580 35.165 32.600 -0.026 0.000 1.726 122 M HN 0.470 nan 8.290 nan 0.000 0.463 123 R N 2.204 122.714 120.500 0.018 0.000 2.229 123 R HA 0.739 5.079 4.340 0.001 0.000 0.332 123 R C -1.841 174.458 176.300 -0.002 0.000 0.989 123 R CA -0.206 55.902 56.100 0.014 0.000 0.842 123 R CB 0.687 30.965 30.300 -0.036 0.000 1.119 123 R HN 0.664 nan 8.270 nan 0.000 0.456 124 L N 3.082 124.313 121.223 0.013 0.000 2.362 124 L HA 0.466 4.806 4.340 0.001 0.000 0.271 124 L C 0.396 177.267 176.870 0.002 0.000 1.002 124 L CA -1.137 53.703 54.840 -0.001 0.000 0.818 124 L CB 2.196 44.253 42.059 -0.003 0.000 1.298 124 L HN 0.696 nan 8.230 nan 0.000 0.420 125 T N -1.468 113.081 114.554 -0.009 0.000 2.899 125 T HA 0.359 4.709 4.350 0.001 0.000 0.295 125 T C -0.100 174.595 174.700 -0.008 0.000 1.033 125 T CA -0.514 61.581 62.100 -0.007 0.000 1.084 125 T CB 0.925 69.785 68.868 -0.013 0.000 0.979 125 T HN 0.545 nan 8.240 nan 0.000 0.532 126 C N 3.422 122.719 119.300 -0.005 0.000 2.341 126 C HA 0.720 5.180 4.460 0.001 0.000 0.338 126 C C 1.214 176.195 174.990 -0.014 0.000 1.257 126 C CA -0.729 58.283 59.018 -0.010 0.000 1.883 126 C CB 0.604 28.340 27.740 -0.005 0.000 2.334 126 C HN 1.138 nan 8.230 nan 0.000 0.524 127 S N 3.094 118.782 115.700 -0.020 0.000 2.579 127 S HA 0.166 4.636 4.470 0.001 0.000 0.275 127 S C -1.748 172.843 174.600 -0.016 0.000 1.345 127 S CA -0.496 57.692 58.200 -0.019 0.000 1.031 127 S CB 0.489 63.675 63.200 -0.024 0.000 0.892 127 S HN 0.604 nan 8.310 nan 0.000 0.529 128 P HA -0.034 nan 4.420 nan 0.000 0.223 128 P C 0.902 178.195 177.300 -0.012 0.000 1.144 128 P CA 0.724 63.818 63.100 -0.011 0.000 0.783 128 P CB -0.101 31.593 31.700 -0.010 0.000 0.771 129 N N -0.477 118.214 118.700 -0.015 0.000 2.272 129 N HA -0.088 4.653 4.740 0.001 0.000 0.185 129 N C 0.577 176.078 175.510 -0.016 0.000 1.014 129 N CA 0.832 53.872 53.050 -0.016 0.000 0.870 129 N CB -0.338 38.137 38.487 -0.019 0.000 0.975 129 N HN 0.160 nan 8.380 nan 0.000 0.433 130 I N 1.860 122.419 120.570 -0.017 0.000 2.452 130 I HA -0.015 4.156 4.170 0.001 0.000 0.287 130 I C 0.400 176.509 176.117 -0.014 0.000 1.079 130 I CA -0.581 60.708 61.300 -0.018 0.000 1.387 130 I CB 0.253 38.242 38.000 -0.019 0.000 1.404 130 I HN -0.125 nan 8.210 nan 0.000 0.522 131 D N 5.985 126.376 120.400 -0.015 0.000 2.468 131 D HA 0.361 5.001 4.640 0.001 0.000 0.218 131 D C 0.923 177.215 176.300 -0.013 0.000 1.155 131 D CA -0.258 53.736 54.000 -0.011 0.000 0.924 131 D CB 1.151 41.946 40.800 -0.009 0.000 1.029 131 D HN 0.606 nan 8.370 nan 0.000 0.515 132 A N 3.567 126.380 122.820 -0.012 0.000 2.066 132 A HA 0.081 4.402 4.320 0.001 0.000 0.218 132 A C 2.122 179.697 177.584 -0.015 0.000 1.157 132 A CA 1.258 53.286 52.037 -0.015 0.000 0.670 132 A CB -0.310 18.684 19.000 -0.010 0.000 0.804 132 A HN 0.591 nan 8.150 nan 0.000 0.453 133 A N 0.433 123.247 122.820 -0.009 0.000 1.940 133 A HA -0.094 4.226 4.320 0.001 0.000 0.219 133 A C 2.261 179.843 177.584 -0.004 0.000 1.176 133 A CA 2.114 54.147 52.037 -0.007 0.000 0.631 133 A CB -0.682 18.317 19.000 -0.002 0.000 0.814 133 A HN 1.046 nan 8.150 nan 0.000 0.446 134 S N -1.273 114.424 115.700 -0.004 0.000 2.572 134 S HA 0.448 4.918 4.470 0.001 0.000 0.228 134 S C 0.279 174.879 174.600 -0.001 0.000 0.963 134 S CA -0.540 57.662 58.200 0.002 0.000 0.939 134 S CB -0.529 62.673 63.200 0.003 0.000 0.804 134 S HN 0.316 nan 8.310 nan 0.000 0.480 135 L N 1.662 122.877 121.223 -0.013 0.000 2.439 135 L HA 0.393 4.734 4.340 0.001 0.000 0.269 135 L C 0.233 177.103 176.870 0.000 0.000 1.179 135 L CA -0.087 54.738 54.840 -0.026 0.000 0.828 135 L CB 0.676 42.711 42.059 -0.040 0.000 1.106 135 L HN 0.124 nan 8.230 nan 0.000 0.467 136 K N 2.442 122.849 120.400 0.012 0.000 2.345 136 K HA 0.338 4.659 4.320 0.001 0.000 0.255 136 K C -0.912 175.740 176.600 0.088 0.000 0.934 136 K CA -0.913 55.436 56.287 0.104 0.000 0.801 136 K CB 1.804 34.468 32.500 0.274 0.000 1.137 136 K HN 0.334 nan 8.250 nan 0.000 0.424 137 K N 0.749 121.197 120.400 0.081 0.000 2.504 137 K HA -0.053 4.267 4.320 0.001 0.000 0.278 137 K C 0.924 177.554 176.600 0.050 0.000 1.025 137 K CA 1.213 57.522 56.287 0.037 0.000 1.093 137 K CB 0.158 32.709 32.500 0.085 0.000 0.873 137 K HN 0.956 nan 8.250 nan 0.000 0.483 138 G N 1.927 110.506 108.800 -0.368 0.000 2.194 138 G HA2 -0.301 3.660 3.960 0.001 0.000 0.236 138 G HA3 -0.301 3.660 3.960 0.001 0.000 0.236 138 G C 0.116 175.092 174.900 0.128 0.000 0.987 138 G CA -0.186 44.645 45.100 -0.448 0.000 0.635 138 G HN 0.608 nan 8.290 nan 0.000 0.520 139 Q N 1.297 121.049 119.800 -0.080 0.000 2.361 139 Q HA 0.430 4.771 4.340 0.001 0.000 0.276 139 Q C 0.244 176.090 176.000 -0.256 0.000 1.022 139 Q CA 0.545 56.068 55.803 -0.468 0.000 0.898 139 Q CB 0.309 28.780 28.738 -0.445 0.000 1.246 139 Q HN 0.271 nan 8.270 nan 0.000 0.410 140 T N 2.889 117.264 114.554 -0.298 0.000 2.901 140 T HA 0.322 4.672 4.350 0.001 0.000 0.301 140 T C -0.411 174.250 174.700 -0.065 0.000 1.012 140 T CA -0.479 61.542 62.100 -0.132 0.000 1.135 140 T CB 0.476 69.252 68.868 -0.154 0.000 0.936 140 T HN 0.464 nan 8.240 nan 0.000 0.539 141 V N 1.770 121.701 119.914 0.029 0.000 2.864 141 V HA 0.721 4.842 4.120 0.001 0.000 0.314 141 V C -0.339 175.804 176.094 0.082 0.000 1.073 141 V CA -1.488 60.831 62.300 0.032 0.000 0.956 141 V CB 1.911 33.727 31.823 -0.011 0.000 1.023 141 V HN 0.795 nan 8.190 nan 0.000 0.435 142 R N 2.573 123.053 120.500 -0.033 0.000 2.346 142 R HA 0.760 5.101 4.340 0.001 0.000 0.311 142 R C -1.220 174.943 176.300 -0.229 0.000 0.983 142 R CA -0.631 55.286 56.100 -0.304 0.000 0.880 142 R CB 1.169 31.273 30.300 -0.326 0.000 1.100 142 R HN 0.889 nan 8.270 nan 0.000 0.453 143 L N 3.812 124.874 121.223 -0.268 0.000 2.334 143 L HA 0.459 4.800 4.340 0.001 0.000 0.273 143 L C 0.020 176.794 176.870 -0.160 0.000 1.013 143 L CA -1.326 53.418 54.840 -0.160 0.000 0.816 143 L CB 1.616 43.606 42.059 -0.114 0.000 1.278 143 L HN 0.750 nan 8.230 nan 0.000 0.431 144 N N 0.178 118.813 118.700 -0.108 0.000 2.418 144 N HA 0.115 4.855 4.740 0.001 0.000 0.283 144 N C 0.361 175.827 175.510 -0.074 0.000 1.267 144 N CA -0.601 52.394 53.050 -0.091 0.000 0.975 144 N CB 0.314 38.760 38.487 -0.070 0.000 1.167 144 N HN 0.574 nan 8.380 nan 0.000 0.581 145 E N -1.227 118.938 120.200 -0.059 0.000 2.268 145 E HA -0.053 4.297 4.350 0.001 0.000 0.195 145 E C 0.918 177.494 176.600 -0.040 0.000 0.995 145 E CA 1.122 57.494 56.400 -0.047 0.000 0.836 145 E CB -0.198 29.479 29.700 -0.038 0.000 0.763 145 E HN 0.682 nan 8.360 nan 0.000 0.491 146 A N 0.961 123.757 122.820 -0.040 0.000 2.251 146 A HA 0.125 4.445 4.320 0.001 0.000 0.209 146 A C 1.180 178.742 177.584 -0.036 0.000 1.187 146 A CA -0.024 51.993 52.037 -0.034 0.000 0.823 146 A CB -0.403 18.579 19.000 -0.031 0.000 0.846 146 A HN 0.301 nan 8.150 nan 0.000 0.486 147 L N -1.111 120.085 121.223 -0.044 0.000 4.291 147 L HA -0.181 4.159 4.340 0.001 0.000 0.413 147 L C -0.008 176.837 176.870 -0.041 0.000 1.162 147 L CA 0.345 55.158 54.840 -0.045 0.000 0.961 147 L CB -2.899 39.137 42.059 -0.039 0.000 2.095 147 L HN 0.292 nan 8.230 nan 0.000 0.838 148 T N 0.806 115.335 114.554 -0.042 0.000 2.870 148 T HA 0.343 4.693 4.350 0.001 0.000 0.300 148 T C 0.726 175.398 174.700 -0.047 0.000 0.989 148 T CA -0.339 61.738 62.100 -0.038 0.000 1.139 148 T CB 1.714 70.561 68.868 -0.035 0.000 0.920 148 T HN 0.069 nan 8.240 nan 0.000 0.537 149 V N 5.566 125.457 119.914 -0.038 0.000 2.421 149 V HA 0.047 4.168 4.120 0.001 0.000 0.271 149 V C 1.431 177.497 176.094 -0.046 0.000 1.031 149 V CA 0.126 62.400 62.300 -0.043 0.000 1.032 149 V CB 0.292 32.099 31.823 -0.028 0.000 1.009 149 V HN 0.895 nan 8.190 nan 0.000 0.477 150 V N 1.370 121.246 119.914 -0.062 0.000 3.565 150 V HA 0.432 4.553 4.120 0.001 0.000 0.260 150 V C 0.508 176.572 176.094 -0.050 0.000 1.231 150 V CA 0.492 62.758 62.300 -0.056 0.000 1.100 150 V CB 0.116 31.899 31.823 -0.066 0.000 0.807 150 V HN 0.805 nan 8.190 nan 0.000 0.454 151 E N -0.216 119.952 120.200 -0.053 0.000 2.372 151 E HA 0.713 5.063 4.350 0.001 0.000 0.279 151 E C -1.303 175.278 176.600 -0.032 0.000 0.946 151 E CA -0.316 56.061 56.400 -0.037 0.000 0.769 151 E CB 2.370 32.051 29.700 -0.031 0.000 1.230 151 E HN 0.459 nan 8.360 nan 0.000 0.442 152 A N 1.752 124.551 122.820 -0.034 0.000 2.340 152 A HA 0.859 5.179 4.320 0.001 0.000 0.331 152 A C -0.052 177.494 177.584 -0.063 0.000 1.140 152 A CA 0.218 52.222 52.037 -0.054 0.000 0.801 152 A CB 1.575 20.535 19.000 -0.067 0.000 1.234 152 A HN 0.612 nan 8.150 nan 0.000 0.469 153 G N -0.498 108.238 108.800 -0.105 0.000 3.211 153 G HA2 0.594 4.554 3.960 0.001 0.000 0.167 153 G HA3 0.594 4.554 3.960 0.001 0.000 0.167 153 G C 0.490 175.256 174.900 -0.222 0.000 1.212 153 G CA 0.493 45.526 45.100 -0.111 0.000 0.928 153 G HN 1.049 nan 8.290 nan 0.000 0.607 154 T N -2.040 112.379 114.554 -0.225 0.000 3.130 154 T HA 0.629 4.979 4.350 0.001 0.000 0.206 154 T C -0.344 173.993 174.700 -0.605 0.000 0.785 154 T CA -0.079 61.842 62.100 -0.299 0.000 1.861 154 T CB 0.155 68.999 68.868 -0.041 0.000 2.815 154 T HN 0.179 nan 8.240 nan 0.000 0.379 155 F N 0.807 120.710 119.950 -0.079 0.000 2.599 155 F HA 0.458 4.986 4.527 0.001 0.000 0.311 155 F C 0.067 175.669 175.800 -0.330 0.000 1.076 155 F CA -1.237 56.675 58.000 -0.147 0.000 0.937 155 F CB 1.558 40.572 39.000 0.024 0.000 1.282 155 F HN 0.447 nan 8.300 nan 0.000 0.460 156 E N 0.729 120.612 120.200 -0.528 0.000 2.568 156 E HA 0.203 4.553 4.350 0.001 0.000 0.262 156 E C 0.016 176.434 176.600 -0.304 0.000 0.961 156 E CA 0.462 56.517 56.400 -0.576 0.000 0.945 156 E CB 0.648 29.746 29.700 -1.003 0.000 0.924 156 E HN 0.714 nan 8.360 nan 0.000 0.467 157 A N 2.933 125.656 122.820 -0.162 0.000 2.551 157 A HA 0.211 4.532 4.320 0.001 0.000 0.252 157 A C 0.082 177.646 177.584 -0.033 0.000 1.199 157 A CA -0.063 51.939 52.037 -0.057 0.000 0.972 157 A CB 0.582 19.560 19.000 -0.036 0.000 1.153 157 A HN 0.353 nan 8.150 nan 0.000 0.559 158 V N -4.221 115.664 119.914 -0.049 0.000 3.078 158 V HA 1.003 5.124 4.120 0.001 0.000 0.311 158 V C -0.042 176.051 176.094 -0.001 0.000 1.138 158 V CA -0.073 62.217 62.300 -0.017 0.000 1.007 158 V CB 1.107 32.915 31.823 -0.025 0.000 1.045 158 V HN 1.570 nan 8.190 nan 0.000 0.432 159 G N 1.583 110.398 108.800 0.025 0.000 2.339 159 G HA2 0.241 4.202 3.960 0.001 0.000 0.275 159 G HA3 0.241 4.202 3.960 0.001 0.000 0.275 159 G C -0.898 174.037 174.900 0.057 0.000 1.323 159 G CA -0.230 44.899 45.100 0.048 0.000 0.927 159 G HN 1.427 nan 8.290 nan 0.000 0.486 160 E N -0.285 119.959 120.200 0.074 0.000 2.392 160 E HA 0.376 4.727 4.350 0.001 0.000 0.264 160 E C -0.177 176.467 176.600 0.074 0.000 1.024 160 E CA -0.365 56.075 56.400 0.067 0.000 0.903 160 E CB 0.386 30.133 29.700 0.079 0.000 0.963 160 E HN 0.327 nan 8.360 nan 0.000 0.432 161 I N 3.066 123.671 120.570 0.058 0.000 2.412 161 I HA 0.247 4.417 4.170 0.001 0.000 0.296 161 I C -0.155 175.994 176.117 0.052 0.000 0.987 161 I CA -0.424 60.909 61.300 0.054 0.000 1.180 161 I CB 1.397 39.421 38.000 0.040 0.000 1.340 161 I HN 0.487 nan 8.210 nan 0.000 0.455 162 S N 3.109 118.832 115.700 0.039 0.000 2.632 162 S HA 0.574 5.044 4.470 0.001 0.000 0.289 162 S C -0.303 174.302 174.600 0.009 0.000 1.115 162 S CA -0.528 57.687 58.200 0.025 0.000 0.889 162 S CB 2.241 65.448 63.200 0.011 0.000 1.116 162 S HN 0.575 nan 8.310 nan 0.000 0.486 163 T N 2.360 116.914 114.554 0.000 0.000 2.799 163 T HA 0.376 4.726 4.350 0.001 0.000 0.286 163 T C -0.334 174.353 174.700 -0.022 0.000 0.973 163 T CA -0.401 61.695 62.100 -0.008 0.000 1.035 163 T CB 0.614 69.478 68.868 -0.006 0.000 0.932 163 T HN 0.379 nan 8.240 nan 0.000 0.469 164 L N 4.168 125.376 121.223 -0.025 0.000 2.477 164 L HA 0.292 4.633 4.340 0.001 0.000 0.272 164 L C 1.443 178.292 176.870 -0.035 0.000 1.157 164 L CA 0.311 55.129 54.840 -0.036 0.000 0.889 164 L CB 0.181 42.218 42.059 -0.037 0.000 1.158 164 L HN 0.642 nan 8.230 nan 0.000 0.473 165 R N 3.520 123.994 120.500 -0.043 0.000 2.055 165 R HA 0.156 4.497 4.340 0.001 0.000 0.221 165 R C -0.455 175.820 176.300 -0.042 0.000 1.154 165 R CA 1.053 57.128 56.100 -0.040 0.000 0.975 165 R CB 0.315 30.588 30.300 -0.044 0.000 0.869 165 R HN 0.857 nan 8.270 nan 0.000 0.437 166 E N -0.192 119.978 120.200 -0.051 0.000 2.380 166 E HA 0.214 4.564 4.350 0.001 0.000 0.281 166 E C -1.155 175.408 176.600 -0.062 0.000 0.999 166 E CA -0.735 55.634 56.400 -0.051 0.000 0.800 166 E CB 1.094 30.766 29.700 -0.047 0.000 1.228 166 E HN 0.066 nan 8.360 nan 0.000 0.436 167 I N 2.789 123.323 120.570 -0.060 0.000 2.496 167 I HA 0.117 4.287 4.170 0.001 0.000 0.285 167 I C 0.651 176.730 176.117 -0.064 0.000 1.080 167 I CA -0.517 60.743 61.300 -0.067 0.000 1.404 167 I CB 0.275 38.235 38.000 -0.066 0.000 1.403 167 I HN 0.355 nan 8.210 nan 0.000 0.539 168 L N 4.847 126.027 121.223 -0.072 0.000 2.475 168 L HA 0.169 4.509 4.340 0.001 0.000 0.250 168 L C 1.809 178.655 176.870 -0.041 0.000 1.224 168 L CA -0.189 54.613 54.840 -0.064 0.000 0.821 168 L CB 0.273 42.281 42.059 -0.085 0.000 1.141 168 L HN 0.766 nan 8.230 nan 0.000 0.494 169 A N 0.999 123.802 122.820 -0.030 0.000 1.948 169 A HA -0.250 4.071 4.320 0.001 0.000 0.220 169 A C 1.666 179.254 177.584 0.007 0.000 1.177 169 A CA 2.056 54.085 52.037 -0.013 0.000 0.636 169 A CB -0.789 18.206 19.000 -0.009 0.000 0.815 169 A HN 0.962 nan 8.150 nan 0.000 0.449 170 D N -1.935 118.481 120.400 0.027 0.000 2.350 170 D HA 0.181 4.822 4.640 0.001 0.000 0.216 170 D C 1.335 177.698 176.300 0.105 0.000 0.968 170 D CA 1.223 55.278 54.000 0.091 0.000 0.894 170 D CB -0.880 40.000 40.800 0.134 0.000 0.909 170 D HN 0.955 nan 8.370 nan 0.000 0.520 171 G N -0.151 108.651 108.800 0.004 0.000 2.184 171 G HA2 -0.370 3.590 3.960 0.001 0.000 0.264 171 G HA3 -0.370 3.590 3.960 0.001 0.000 0.264 171 G C 0.768 175.514 174.900 -0.256 0.000 0.975 171 G CA 0.725 45.753 45.100 -0.119 0.000 0.642 171 G HN 0.573 nan 8.290 nan 0.000 0.536 172 H N -0.677 118.433 119.070 0.068 0.000 2.827 172 H HA 0.402 4.958 4.556 0.001 0.000 0.269 172 H C 1.474 176.876 175.328 0.124 0.000 1.031 172 H CA 0.235 56.367 56.048 0.140 0.000 1.202 172 H CB 0.571 30.487 29.762 0.256 0.000 1.511 172 H HN 0.414 nan 8.280 nan 0.000 0.517 173 R N 0.245 120.770 120.500 0.041 0.000 2.854 173 R HA 0.809 5.150 4.340 0.001 0.000 0.271 173 R C -1.198 175.016 176.300 -0.144 0.000 0.994 173 R CA -0.984 55.018 56.100 -0.162 0.000 0.945 173 R CB 2.322 32.392 30.300 -0.384 0.000 1.194 173 R HN 0.077 nan 8.270 nan 0.000 0.476 174 A N 1.821 124.534 122.820 -0.178 0.000 2.449 174 A HA 0.461 4.781 4.320 0.001 0.000 0.302 174 A C -1.349 176.145 177.584 -0.150 0.000 1.048 174 A CA -0.685 51.270 52.037 -0.136 0.000 0.708 174 A CB 1.387 20.320 19.000 -0.111 0.000 1.274 174 A HN 0.655 nan 8.150 nan 0.000 0.410 175 L N 3.211 124.363 121.223 -0.118 0.000 2.281 175 L HA 0.586 4.927 4.340 0.001 0.000 0.285 175 L C -0.254 176.564 176.870 -0.086 0.000 1.074 175 L CA -0.469 54.308 54.840 -0.106 0.000 0.817 175 L CB 0.977 42.984 42.059 -0.087 0.000 1.168 175 L HN 0.696 nan 8.230 nan 0.000 0.434 176 V N 3.070 122.934 119.914 -0.084 0.000 2.864 176 V HA 0.697 4.817 4.120 0.001 0.000 0.314 176 V C -0.581 175.480 176.094 -0.055 0.000 1.073 176 V CA -0.679 61.583 62.300 -0.064 0.000 0.956 176 V CB 1.963 33.749 31.823 -0.061 0.000 1.023 176 V HN 0.376 nan 8.190 nan 0.000 0.435 177 V N 2.916 122.806 119.914 -0.040 0.000 2.444 177 V HA 0.805 4.925 4.120 0.001 0.000 0.294 177 V C 0.911 176.990 176.094 -0.025 0.000 1.022 177 V CA 0.399 62.675 62.300 -0.039 0.000 0.850 177 V CB 1.004 32.805 31.823 -0.036 0.000 0.992 177 V HN 1.310 nan 8.190 nan 0.000 0.426 178 G N 1.705 110.482 108.800 -0.038 0.000 2.525 178 G HA2 0.325 4.286 3.960 0.001 0.000 0.287 178 G HA3 0.325 4.286 3.960 0.001 0.000 0.287 178 G C 0.755 175.638 174.900 -0.027 0.000 1.350 178 G CA 0.348 45.440 45.100 -0.013 0.000 1.039 178 G HN 1.048 nan 8.290 nan 0.000 0.513 179 H N -2.223 116.845 119.070 -0.003 0.000 2.353 179 H HA 0.180 4.737 4.556 0.001 0.000 0.300 179 H C 1.753 177.080 175.328 -0.003 0.000 1.090 179 H CA 1.498 57.545 56.048 -0.002 0.000 1.327 179 H CB -0.031 29.733 29.762 0.002 0.000 1.383 179 H HN 0.414 nan 8.280 nan 0.000 0.508 180 A N 0.508 122.976 122.820 -0.586 0.000 2.640 180 A HA 0.191 4.511 4.320 0.001 0.000 0.282 180 A C -0.141 177.330 177.584 -0.188 0.000 1.357 180 A CA 0.179 52.026 52.037 -0.316 0.000 0.946 180 A CB -0.455 18.310 19.000 -0.393 0.000 1.065 180 A HN 0.494 nan 8.150 nan 0.000 0.541 181 D N 0.235 120.553 120.400 -0.136 0.000 2.945 181 D HA -0.139 4.501 4.640 0.001 0.000 0.225 181 D C 0.138 176.379 176.300 -0.098 0.000 1.158 181 D CA 1.520 55.467 54.000 -0.090 0.000 0.805 181 D CB -1.096 39.667 40.800 -0.062 0.000 1.098 181 D HN 0.857 nan 8.370 nan 0.000 0.426 182 E N 0.787 120.907 120.200 -0.132 0.000 2.290 182 E HA 0.235 4.586 4.350 0.001 0.000 0.277 182 E C -0.065 176.488 176.600 -0.078 0.000 1.035 182 E CA 0.112 56.449 56.400 -0.105 0.000 0.873 182 E CB 0.965 30.592 29.700 -0.122 0.000 1.029 182 E HN 0.270 nan 8.360 nan 0.000 0.419 183 E N 3.279 123.438 120.200 -0.068 0.000 2.231 183 E HA 0.439 4.789 4.350 0.001 0.000 0.277 183 E C -0.251 176.307 176.600 -0.070 0.000 0.999 183 E CA -0.574 55.787 56.400 -0.065 0.000 0.827 183 E CB 1.439 31.102 29.700 -0.061 0.000 1.101 183 E HN 0.392 nan 8.360 nan 0.000 0.393 184 R N 0.970 121.422 120.500 -0.080 0.000 2.707 184 R HA 0.464 4.805 4.340 0.001 0.000 0.272 184 R C -1.293 174.931 176.300 -0.127 0.000 1.011 184 R CA -0.906 55.136 56.100 -0.097 0.000 0.893 184 R CB 1.821 32.067 30.300 -0.091 0.000 1.233 184 R HN 0.233 nan 8.270 nan 0.000 0.464 185 V N 2.513 122.327 119.914 -0.166 0.000 2.427 185 V HA 0.459 4.579 4.120 0.001 0.000 0.286 185 V C 0.088 176.004 176.094 -0.298 0.000 1.034 185 V CA -0.590 61.572 62.300 -0.231 0.000 0.893 185 V CB 1.533 33.196 31.823 -0.267 0.000 0.982 185 V HN 0.595 nan 8.190 nan 0.000 0.452 186 V N 0.853 120.570 119.914 -0.328 0.000 3.001 186 V HA 0.678 4.798 4.120 0.001 0.000 0.314 186 V C -0.894 174.893 176.094 -0.513 0.000 1.099 186 V CA -1.350 60.715 62.300 -0.391 0.000 0.989 186 V CB 1.689 33.356 31.823 -0.259 0.000 1.040 186 V HN 0.807 nan 8.190 nan 0.000 0.434 187 W N 1.321 122.285 121.300 -0.560 0.000 2.184 187 W HA 0.646 5.306 4.660 0.000 0.000 0.338 187 W C -0.116 176.057 176.519 -0.577 0.000 1.257 187 W CA -0.462 56.465 57.345 -0.697 0.000 1.243 187 W CB 0.727 29.352 29.460 -1.393 0.000 1.122 187 W HN 0.494 nan 8.180 nan 0.000 0.585 188 L N 3.489 124.723 121.223 0.019 0.000 2.275 188 L HA 0.480 4.821 4.340 0.001 0.000 0.288 188 L C 0.662 177.656 176.870 0.206 0.000 1.046 188 L CA -0.990 53.873 54.840 0.038 0.000 0.805 188 L CB 0.579 42.649 42.059 0.017 0.000 1.193 188 L HN 0.513 nan 8.230 nan 0.000 0.426 189 A N 2.012 124.962 122.820 0.218 0.000 2.483 189 A HA 0.019 4.339 4.320 0.001 0.000 0.238 189 A C 0.924 178.577 177.584 0.115 0.000 1.070 189 A CA -0.311 51.878 52.037 0.254 0.000 0.770 189 A CB 0.144 19.175 19.000 0.051 0.000 1.008 189 A HN 0.855 nan 8.150 nan 0.000 0.497 190 D N 1.905 122.406 120.400 0.169 0.000 2.126 190 D HA -0.146 4.495 4.640 0.001 0.000 0.190 190 D C -0.626 175.695 176.300 0.035 0.000 1.001 190 D CA 2.245 56.325 54.000 0.132 0.000 0.841 190 D CB -1.467 39.434 40.800 0.168 0.000 0.949 190 D HN 0.444 nan 8.370 nan 0.000 0.446 191 P HA -0.078 nan 4.420 nan 0.000 0.221 191 P C 1.546 178.796 177.300 -0.084 0.000 1.145 191 P CA 0.727 63.772 63.100 -0.093 0.000 0.795 191 P CB -0.034 31.515 31.700 -0.251 0.000 0.775 192 L N -1.043 120.127 121.223 -0.089 0.000 2.313 192 L HA -0.003 4.337 4.340 0.001 0.000 0.214 192 L C 1.979 178.821 176.870 -0.047 0.000 1.119 192 L CA 0.993 55.794 54.840 -0.066 0.000 0.809 192 L CB -0.486 41.537 42.059 -0.061 0.000 0.933 192 L HN 0.057 nan 8.230 nan 0.000 0.449 193 I N -3.910 116.638 120.570 -0.037 0.000 4.082 193 I HA 0.360 4.531 4.170 0.001 0.000 0.337 193 I C 1.035 177.131 176.117 -0.034 0.000 1.352 193 I CA -0.608 60.660 61.300 -0.054 0.000 1.097 193 I CB -0.106 37.832 38.000 -0.104 0.000 1.048 193 I HN -0.084 nan 8.210 nan 0.000 0.393 194 A N 2.342 125.155 122.820 -0.011 0.000 2.603 194 A HA -0.028 4.292 4.320 0.001 0.000 0.235 194 A C 1.383 178.965 177.584 -0.003 0.000 1.035 194 A CA 0.292 52.332 52.037 0.005 0.000 0.755 194 A CB 0.166 19.172 19.000 0.010 0.000 0.954 194 A HN 0.482 nan 8.150 nan 0.000 0.511 195 E N 1.587 121.790 120.200 0.004 0.000 2.204 195 E HA -0.184 4.166 4.350 0.001 0.000 0.195 195 E C 0.680 177.279 176.600 -0.001 0.000 0.990 195 E CA 1.504 57.904 56.400 -0.001 0.000 0.821 195 E CB -0.146 29.558 29.700 0.007 0.000 0.750 195 E HN 0.924 nan 8.360 nan 0.000 0.477 196 D N 0.129 120.530 120.400 0.003 0.000 2.325 196 D HA -0.022 4.618 4.640 0.001 0.000 0.234 196 D C 0.209 176.509 176.300 -0.001 0.000 1.122 196 D CA -0.226 53.776 54.000 0.003 0.000 0.850 196 D CB -0.167 40.637 40.800 0.007 0.000 0.921 196 D HN -0.095 nan 8.370 nan 0.000 0.513 197 L N 2.465 123.685 121.223 -0.006 0.000 2.410 197 L HA 0.311 4.651 4.340 0.001 0.000 0.273 197 L C -1.699 175.166 176.870 -0.009 0.000 1.152 197 L CA -1.860 52.975 54.840 -0.009 0.000 0.855 197 L CB 0.198 42.248 42.059 -0.016 0.000 1.129 197 L HN 0.036 nan 8.230 nan 0.000 0.463 198 P HA 0.189 nan 4.420 nan 0.000 0.274 198 P C -0.708 176.586 177.300 -0.009 0.000 1.256 198 P CA -0.544 62.551 63.100 -0.007 0.000 0.795 198 P CB 1.103 32.800 31.700 -0.005 0.000 1.038 209 T N -1.671 112.883 114.554 -0.000 0.000 3.067 209 T HA 0.176 4.527 4.350 0.001 0.000 0.257 209 T C 1.034 175.734 174.700 0.001 0.000 1.105 209 T CA 0.132 62.232 62.100 0.001 0.000 1.104 209 T CB 0.130 69.000 68.868 0.002 0.000 0.925 209 T HN 0.106 nan 8.240 nan 0.000 0.498 210 R N 2.615 123.115 120.500 -0.001 0.000 2.641 210 R HA 0.352 4.692 4.340 0.001 0.000 0.269 210 R C -2.766 173.532 176.300 -0.003 0.000 1.074 210 R CA -2.081 54.019 56.100 -0.001 0.000 1.133 210 R CB -0.836 29.463 30.300 -0.001 0.000 1.029 210 R HN 0.221 nan 8.270 nan 0.000 0.488 211 P HA 0.236 nan 4.420 nan 0.000 0.282 211 P C -0.569 176.726 177.300 -0.009 0.000 1.262 211 P CA -0.243 62.853 63.100 -0.008 0.000 0.773 211 P CB 0.661 32.356 31.700 -0.007 0.000 0.879 212 R N 0.601 121.093 120.500 -0.013 0.000 2.766 212 R HA 0.535 4.875 4.340 0.001 0.000 0.270 212 R C -0.865 175.423 176.300 -0.019 0.000 1.035 212 R CA -1.256 54.835 56.100 -0.014 0.000 0.911 212 R CB 1.088 31.381 30.300 -0.012 0.000 1.243 212 R HN 0.024 nan 8.270 nan 0.000 0.460 213 K N 1.152 121.541 120.400 -0.020 0.000 2.485 213 K HA 0.094 4.415 4.320 0.001 0.000 0.277 213 K C -0.037 176.548 176.600 -0.026 0.000 0.990 213 K CA 0.004 56.276 56.287 -0.025 0.000 0.994 213 K CB 0.357 32.843 32.500 -0.024 0.000 0.906 213 K HN 0.346 nan 8.250 nan 0.000 0.488 214 L N 3.607 124.811 121.223 -0.031 0.000 2.461 214 L HA 0.127 4.468 4.340 0.001 0.000 0.272 214 L C 0.749 177.601 176.870 -0.029 0.000 1.197 214 L CA 0.380 55.201 54.840 -0.031 0.000 0.836 214 L CB 0.237 42.273 42.059 -0.038 0.000 1.105 214 L HN 0.513 nan 8.230 nan 0.000 0.477 215 R N 2.197 122.682 120.500 -0.026 0.000 2.795 215 R HA 0.435 4.776 4.340 0.001 0.000 0.275 215 R C -2.552 173.733 176.300 -0.025 0.000 0.981 215 R CA -2.034 54.051 56.100 -0.024 0.000 0.917 215 R CB 1.893 32.182 30.300 -0.019 0.000 1.202 215 R HN 0.295 nan 8.270 nan 0.000 0.469 216 P HA -0.017 nan 4.420 nan 0.000 0.265 216 P C 0.538 177.826 177.300 -0.020 0.000 1.187 216 P CA 1.034 64.120 63.100 -0.025 0.000 0.766 216 P CB 0.567 32.252 31.700 -0.025 0.000 0.820 217 G N 1.436 110.225 108.800 -0.019 0.000 2.234 217 G HA2 -0.185 3.775 3.960 0.001 0.000 0.235 217 G HA3 -0.185 3.775 3.960 0.001 0.000 0.235 217 G C -0.039 174.854 174.900 -0.011 0.000 0.997 217 G CA -0.292 44.800 45.100 -0.014 0.000 0.623 217 G HN 0.513 nan 8.290 nan 0.000 0.514 218 D N 1.294 121.686 120.400 -0.014 0.000 2.399 218 D HA 0.487 5.127 4.640 0.001 0.000 0.241 218 D C 0.461 176.756 176.300 -0.007 0.000 1.133 218 D CA 0.528 54.522 54.000 -0.011 0.000 0.890 218 D CB 1.194 41.985 40.800 -0.015 0.000 1.201 218 D HN 0.161 nan 8.370 nan 0.000 0.432 219 S N 1.130 116.830 115.700 -0.001 0.000 2.475 219 S HA 0.410 4.880 4.470 0.001 0.000 0.281 219 S C 0.087 174.693 174.600 0.010 0.000 1.198 219 S CA -0.670 57.534 58.200 0.006 0.000 1.063 219 S CB 0.454 63.660 63.200 0.011 0.000 0.972 219 S HN 0.191 nan 8.310 nan 0.000 0.486 220 L N 3.344 124.574 121.223 0.012 0.000 2.341 220 L HA 0.502 4.842 4.340 0.001 0.000 0.278 220 L C -0.452 176.448 176.870 0.051 0.000 1.005 220 L CA -1.074 53.778 54.840 0.020 0.000 0.818 220 L CB 1.377 43.433 42.059 -0.005 0.000 1.259 220 L HN 0.451 nan 8.230 nan 0.000 0.418 221 L N 5.197 126.473 121.223 0.089 0.000 2.477 221 L HA 0.349 4.689 4.340 0.001 0.000 0.272 221 L C -0.178 176.818 176.870 0.210 0.000 1.157 221 L CA 0.292 55.224 54.840 0.153 0.000 0.889 221 L CB 0.850 43.026 42.059 0.195 0.000 1.158 221 L HN 0.416 nan 8.230 nan 0.000 0.473 222 V N 1.506 121.533 119.914 0.189 0.000 3.001 222 V HA 0.672 4.793 4.120 0.001 0.000 0.314 222 V C -0.963 175.293 176.094 0.270 0.000 1.099 222 V CA -0.844 61.551 62.300 0.158 0.000 0.989 222 V CB 1.956 33.803 31.823 0.039 0.000 1.040 222 V HN 0.741 nan 8.190 nan 0.000 0.434 223 D N 1.890 122.476 120.400 0.309 0.000 2.454 223 D HA 0.342 4.983 4.640 0.001 0.000 0.247 223 D C 1.096 177.461 176.300 0.108 0.000 1.129 223 D CA 0.362 54.527 54.000 0.276 0.000 0.877 223 D CB 1.913 42.999 40.800 0.476 0.000 1.082 223 D HN 0.915 nan 8.370 nan 0.000 0.537 224 T N 0.975 115.564 114.554 0.058 0.000 3.055 224 T HA -0.045 4.305 4.350 0.001 0.000 0.265 224 T C 1.449 176.120 174.700 -0.048 0.000 1.111 224 T CA 0.532 62.629 62.100 -0.004 0.000 1.118 224 T CB 0.221 69.095 68.868 0.009 0.000 0.909 224 T HN 0.184 nan 8.240 nan 0.000 0.501 225 K N 1.990 122.365 120.400 -0.041 0.000 1.991 225 K HA 0.207 4.528 4.320 0.001 0.000 0.207 225 K C 2.777 178.982 176.600 -0.659 0.000 1.045 225 K CA 1.331 57.538 56.287 -0.134 0.000 0.937 225 K CB -0.986 31.575 32.500 0.101 0.000 0.720 225 K HN 0.448 nan 8.250 nan 0.000 0.438 226 A N 0.778 123.193 122.820 -0.676 0.000 2.019 226 A HA 0.012 4.332 4.320 0.001 0.000 0.219 226 A C 1.428 178.880 177.584 -0.220 0.000 1.164 226 A CA 1.644 53.228 52.037 -0.756 0.000 0.644 226 A CB -0.764 18.203 19.000 -0.054 0.000 0.805 226 A HN 0.518 nan 8.150 nan 0.000 0.449 227 G N -2.699 106.033 108.800 -0.113 0.000 2.248 227 G HA2 -0.246 3.714 3.960 0.001 0.000 0.263 227 G HA3 -0.246 3.714 3.960 0.001 0.000 0.263 227 G C -0.279 174.562 174.900 -0.098 0.000 1.082 227 G CA 0.392 45.437 45.100 -0.091 0.000 0.863 227 G HN 0.541 nan 8.290 nan 0.000 0.495 228 Y N -0.567 119.646 120.300 -0.146 0.000 2.512 228 Y HA 0.663 5.214 4.550 0.001 0.000 0.348 228 Y C 0.355 175.922 175.900 -0.556 0.000 0.990 228 Y CA -0.076 57.828 58.100 -0.327 0.000 1.033 228 Y CB 2.287 40.422 38.460 -0.541 0.000 1.259 228 Y HN 0.605 nan 8.280 nan 0.000 0.461 229 A N 2.389 124.976 122.820 -0.388 0.000 2.324 229 A HA 0.643 4.963 4.320 0.001 0.000 0.330 229 A C -0.993 176.329 177.584 -0.437 0.000 1.165 229 A CA -0.292 51.542 52.037 -0.339 0.000 0.813 229 A CB 0.257 19.164 19.000 -0.155 0.000 1.197 229 A HN 0.777 nan 8.150 nan 0.000 0.484 230 F N 0.083 120.088 119.950 0.091 0.000 2.667 230 F HA 0.356 4.884 4.527 0.002 0.000 0.288 230 F C 0.856 176.601 175.800 -0.092 0.000 1.086 230 F CA 0.419 58.429 58.000 0.017 0.000 1.297 230 F CB 0.664 39.716 39.000 0.087 0.000 1.059 230 F HN 0.617 nan 8.300 nan 0.000 0.624 231 E N 0.300 120.571 120.200 0.119 0.000 2.363 231 E HA 0.253 4.604 4.350 0.001 0.000 0.281 231 E C -1.171 175.450 176.600 0.035 0.000 0.953 231 E CA -0.782 55.650 56.400 0.052 0.000 0.778 231 E CB 1.890 31.639 29.700 0.083 0.000 1.220 231 E HN -0.035 nan 8.360 nan 0.000 0.431 232 R N 4.813 125.317 120.500 0.007 0.000 2.265 232 R HA 0.306 4.647 4.340 0.001 0.000 0.314 232 R C -0.561 175.746 176.300 0.012 0.000 1.053 232 R CA -0.417 55.686 56.100 0.005 0.000 0.931 232 R CB 0.449 30.744 30.300 -0.008 0.000 1.024 232 R HN 0.349 nan 8.270 nan 0.000 0.457 233 I N 7.401 127.981 120.570 0.016 0.000 2.307 233 I HA 0.303 4.473 4.170 0.001 0.000 0.289 233 I C -2.030 174.093 176.117 0.010 0.000 1.021 233 I CA -3.143 58.167 61.300 0.016 0.000 1.224 233 I CB 0.895 38.909 38.000 0.023 0.000 1.376 233 I HN 0.495 nan 8.210 nan 0.000 0.470 234 P HA 0.207 nan 4.420 nan 0.000 0.268 234 P C -0.578 176.725 177.300 0.005 0.000 1.205 234 P CA -0.181 62.922 63.100 0.004 0.000 0.771 234 P CB 0.717 32.419 31.700 0.003 0.000 0.858 235 K N 1.704 122.107 120.400 0.004 0.000 2.323 235 K HA 0.634 4.954 4.320 0.001 0.000 0.259 235 K C -0.134 176.468 176.600 0.002 0.000 0.947 235 K CA -0.783 55.506 56.287 0.004 0.000 0.819 235 K CB 2.011 34.513 32.500 0.004 0.000 1.109 235 K HN 0.488 nan 8.250 nan 0.000 0.429 236 A N 2.828 125.649 122.820 0.002 0.000 2.429 236 A HA 0.068 4.388 4.320 0.001 0.000 0.242 236 A C -0.002 177.583 177.584 0.001 0.000 1.088 236 A CA -0.170 51.868 52.037 0.002 0.000 0.784 236 A CB 0.214 19.215 19.000 0.002 0.000 1.038 236 A HN 0.631 nan 8.150 nan 0.000 0.501 237 E N 0.737 120.938 120.200 0.001 0.000 2.360 237 E HA 0.050 4.400 4.350 0.001 0.000 0.269 237 E C 1.247 177.848 176.600 0.001 0.000 1.022 237 E CA -0.102 56.298 56.400 0.001 0.000 0.887 237 E CB 1.259 30.959 29.700 0.000 0.000 0.990 237 E HN 0.485 nan 8.360 nan 0.000 0.426 238 V N 3.659 123.573 119.914 0.001 0.000 2.392 238 V HA -0.289 3.831 4.120 0.001 0.000 0.249 238 V C 1.984 178.078 176.094 0.001 0.000 1.059 238 V CA 2.303 64.604 62.300 0.001 0.000 1.051 238 V CB -0.284 31.540 31.823 0.001 0.000 0.658 238 V HN 0.623 nan 8.190 nan 0.000 0.455 239 E N -0.274 119.927 120.200 0.001 0.000 2.085 239 E HA -0.260 4.090 4.350 0.001 0.000 0.194 239 E C 1.821 178.421 176.600 0.000 0.000 0.994 239 E CA 1.778 58.178 56.400 0.000 0.000 0.801 239 E CB -0.881 28.819 29.700 0.000 0.000 0.743 239 E HN 0.651 nan 8.360 nan 0.000 0.453 240 D N 1.194 121.594 120.400 0.000 0.000 2.144 240 D HA -0.045 4.596 4.640 0.001 0.000 0.200 240 D C 2.361 178.661 176.300 0.001 0.000 0.978 240 D CA 0.627 54.627 54.000 0.000 0.000 0.833 240 D CB -0.282 40.518 40.800 0.001 0.000 0.961 240 D HN 0.183 nan 8.370 nan 0.000 0.470 241 L N 0.392 121.615 121.223 0.001 0.000 2.046 241 L HA -0.136 4.205 4.340 0.001 0.000 0.208 241 L C 2.550 179.421 176.870 0.001 0.000 1.077 241 L CA 0.656 55.497 54.840 0.001 0.000 0.747 241 L CB -0.366 41.694 42.059 0.001 0.000 0.896 241 L HN -0.065 nan 8.230 nan 0.000 0.432 242 V N -0.293 119.621 119.914 0.001 0.000 2.427 242 V HA -0.268 3.852 4.120 0.001 0.000 0.248 242 V C 2.374 178.468 176.094 0.000 0.000 1.051 242 V CA 1.307 63.607 62.300 0.000 0.000 1.048 242 V CB -0.304 31.520 31.823 0.000 0.000 0.666 242 V HN 0.277 nan 8.190 nan 0.000 0.456 243 L N 0.479 121.703 121.223 0.000 0.000 2.012 243 L HA -0.198 4.142 4.340 0.001 0.000 0.210 243 L C 2.484 179.354 176.870 0.000 0.000 1.073 243 L CA 2.417 57.257 54.840 0.000 0.000 0.748 243 L CB -0.749 41.310 42.059 0.000 0.000 0.891 243 L HN 0.490 nan 8.230 nan 0.000 0.431 244 E N -0.801 119.399 120.200 0.000 0.000 2.110 244 E HA -0.301 4.050 4.350 0.001 0.000 0.193 244 E C 2.104 178.704 176.600 0.000 0.000 0.988 244 E CA 1.427 57.827 56.400 0.000 0.000 0.804 244 E CB -0.144 29.556 29.700 0.000 0.000 0.745 244 E HN 0.658 nan 8.360 nan 0.000 0.458 245 E N 0.151 120.352 120.200 0.000 0.000 2.051 245 E HA -0.188 4.162 4.350 0.001 0.000 0.192 245 E C 2.084 178.684 176.600 0.000 0.000 0.991 245 E CA 1.249 57.649 56.400 0.000 0.000 0.799 245 E CB -0.034 29.666 29.700 0.000 0.000 0.748 245 E HN 0.358 nan 8.360 nan 0.000 0.449 246 L N 0.409 121.632 121.223 0.000 0.000 2.270 246 L HA 0.107 4.448 4.340 0.001 0.000 0.210 246 L C 1.426 178.296 176.870 0.000 0.000 1.104 246 L CA -0.020 54.821 54.840 0.000 0.000 0.804 246 L CB 0.394 42.453 42.059 0.000 0.000 0.937 246 L HN 0.112 nan 8.230 nan 0.000 0.450 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.120 4.120 0.001 0.000 0.244 247 V CA 0.000 62.300 62.300 0.000 0.000 1.235 247 V CB 0.000 31.823 31.823 0.000 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556