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 1tjr_1_A DATA FIRST_RESID 86 DATA SEQUENCE SRPVSDTXAA LXAKGKTAFI PYITAGDPDL ATTAEALRLL DGCGADVIEL DATA SEQUENCE GVPCSDPYID GPIIQASVAR ALASGTTXDA VLEXLREVTP ELSCPVVLLS DATA SEQUENCE YYKPIXSRSL AEXKEAGVHG LIVPDLPYVA AHSLWSEAKN NNLELVLLTT DATA SEQUENCE PAIPEDRXKE ITKASEGFVY LVSVNGVTGP RANVNPRVES LIQEVKKVTN DATA SEQUENCE KPVAVGFGIS KPEHVKQIAQ WGADGVIIGS AXVRQLGEAA SPKQGLRRLE DATA SEQUENCE EYARGXKNAL P 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.575 174.600 -0.042 0.000 1.055 86 S CA 0.000 58.235 58.200 0.059 0.000 1.107 86 S CB 0.000 63.258 63.200 0.097 0.000 0.593 87 R N 0.988 121.415 120.500 -0.121 0.000 2.582 87 R HA 0.392 4.732 4.340 0.001 0.000 0.271 87 R C -2.616 173.461 176.300 -0.372 0.000 1.078 87 R CA -1.685 54.324 56.100 -0.151 0.000 1.127 87 R CB -0.159 30.091 30.300 -0.084 0.000 1.038 87 R HN 0.286 nan 8.270 nan 0.000 0.500 88 P HA -0.099 nan 4.420 nan 0.000 0.269 88 P C 0.753 177.935 177.300 -0.197 0.000 1.217 88 P CA 0.013 62.929 63.100 -0.307 0.000 0.783 88 P CB 0.535 32.201 31.700 -0.057 0.000 0.898 89 V N 1.555 121.398 119.914 -0.118 0.000 2.295 89 V HA -0.260 3.860 4.120 0.001 0.000 0.246 89 V C 2.301 178.425 176.094 0.050 0.000 1.049 89 V CA 2.722 65.024 62.300 0.004 0.000 1.024 89 V CB -1.570 30.306 31.823 0.089 0.000 0.648 89 V HN 0.710 nan 8.190 nan 0.000 0.447 90 S N 0.135 115.860 115.700 0.042 0.000 2.370 90 S HA -0.279 4.192 4.470 0.001 0.000 0.226 90 S C 1.667 176.286 174.600 0.032 0.000 1.033 90 S CA 1.799 60.031 58.200 0.054 0.000 1.011 90 S CB -0.612 62.610 63.200 0.036 0.000 0.852 90 S HN 0.570 nan 8.310 nan 0.000 0.457 91 D N 1.908 122.309 120.400 0.002 0.000 2.097 91 D HA 0.046 4.687 4.640 0.001 0.000 0.197 91 D C 1.169 177.463 176.300 -0.009 0.000 0.984 91 D CA 1.166 55.162 54.000 -0.007 0.000 0.826 91 D CB -1.051 39.733 40.800 -0.026 0.000 0.973 91 D HN 0.397 nan 8.370 nan 0.000 0.460 95 A N 0.659 123.482 122.820 0.005 0.000 1.898 95 A HA 0.311 4.631 4.320 0.001 0.000 0.216 95 A C 1.295 178.879 177.584 0.001 0.000 1.181 95 A CA 1.103 53.141 52.037 0.002 0.000 0.620 95 A CB -0.690 18.309 19.000 -0.002 0.000 0.819 95 A HN 0.559 nan 8.150 nan 0.000 0.442 99 K N 0.913 121.314 120.400 0.001 0.000 2.410 99 K HA 0.351 4.671 4.320 0.001 0.000 0.200 99 K C 0.731 177.330 176.600 -0.002 0.000 1.023 99 K CA 0.404 56.690 56.287 -0.001 0.000 1.149 99 K CB 0.290 32.788 32.500 -0.003 0.000 0.859 99 K HN 1.116 nan 8.250 nan 0.000 0.514 100 G N 2.854 111.654 108.800 -0.000 0.000 2.342 100 G HA2 -0.283 3.677 3.960 0.001 0.000 0.267 100 G HA3 -0.283 3.677 3.960 0.001 0.000 0.267 100 G C -0.701 174.196 174.900 -0.005 0.000 0.922 100 G CA 0.430 45.530 45.100 -0.000 0.000 1.342 100 G HN 0.274 nan 8.290 nan 0.000 0.430 101 K N 0.142 120.538 120.400 -0.007 0.000 2.551 101 K HA 0.580 4.900 4.320 0.001 0.000 0.269 101 K C -0.465 176.126 176.600 -0.016 0.000 0.949 101 K CA -0.936 55.343 56.287 -0.013 0.000 0.849 101 K CB 1.820 34.313 32.500 -0.012 0.000 1.411 101 K HN 0.159 nan 8.250 nan 0.000 0.432 102 T N 1.161 115.702 114.554 -0.022 0.000 2.829 102 T HA 0.448 4.798 4.350 0.001 0.000 0.282 102 T C -0.408 174.281 174.700 -0.018 0.000 0.990 102 T CA -0.585 61.498 62.100 -0.028 0.000 1.028 102 T CB 1.356 70.205 68.868 -0.032 0.000 0.951 102 T HN 0.619 nan 8.240 nan 0.000 0.460 103 A N 2.813 125.612 122.820 -0.035 0.000 2.363 103 A HA 0.570 4.891 4.320 0.001 0.000 0.270 103 A C -0.433 177.184 177.584 0.055 0.000 1.121 103 A CA -0.459 51.569 52.037 -0.016 0.000 0.800 103 A CB -0.078 18.870 19.000 -0.088 0.000 1.052 103 A HN 0.716 nan 8.150 nan 0.000 0.493 104 F N 3.837 123.736 119.950 -0.085 0.000 2.390 104 F HA 0.544 5.072 4.527 0.001 0.000 0.361 104 F C -0.440 175.323 175.800 -0.062 0.000 1.124 104 F CA -1.483 56.474 58.000 -0.072 0.000 1.149 104 F CB 0.283 39.248 39.000 -0.059 0.000 1.160 104 F HN 0.375 nan 8.300 nan 0.000 0.501 105 I N 9.565 130.055 120.570 -0.133 0.000 2.502 105 I HA 0.249 4.419 4.170 0.001 0.000 0.276 105 I C -2.387 173.584 176.117 -0.244 0.000 1.057 105 I CA -1.834 59.318 61.300 -0.247 0.000 1.163 105 I CB 1.289 39.188 38.000 -0.167 0.000 1.288 105 I HN 0.369 nan 8.210 nan 0.000 0.479 106 P HA 0.151 nan 4.420 nan 0.000 0.279 106 P C -1.537 175.764 177.300 0.002 0.000 1.252 106 P CA -0.233 62.729 63.100 -0.229 0.000 0.811 106 P CB 1.454 32.896 31.700 -0.430 0.000 1.035 107 Y N 2.553 122.836 120.300 -0.028 0.000 2.433 107 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 107 Y C -0.886 175.023 175.900 0.015 0.000 1.026 107 Y CA -0.932 57.170 58.100 0.005 0.000 1.037 107 Y CB 1.274 39.754 38.460 0.034 0.000 1.245 107 Y HN 0.385 nan 8.280 nan 0.000 0.443 108 I N 1.314 121.358 120.570 -0.877 0.000 3.042 108 I HA 0.703 4.873 4.170 0.001 0.000 0.310 108 I C -1.145 174.429 176.117 -0.905 0.000 1.117 108 I CA -1.123 59.770 61.300 -0.679 0.000 1.003 108 I CB 2.557 40.384 38.000 -0.289 0.000 1.228 108 I HN 0.507 nan 8.210 nan 0.000 0.443 109 T N 2.869 117.149 114.554 -0.457 0.000 2.767 109 T HA 0.573 4.924 4.350 0.001 0.000 0.288 109 T C 0.276 174.893 174.700 -0.138 0.000 0.963 109 T CA -0.345 61.609 62.100 -0.242 0.000 1.019 109 T CB 1.180 70.016 68.868 -0.055 0.000 0.923 109 T HN 0.789 nan 8.240 nan 0.000 0.468 110 A N 2.374 125.138 122.820 -0.094 0.000 2.546 110 A HA 0.514 4.834 4.320 0.001 0.000 0.243 110 A C 1.592 179.156 177.584 -0.032 0.000 1.063 110 A CA 0.400 52.405 52.037 -0.054 0.000 0.757 110 A CB -0.813 18.172 19.000 -0.025 0.000 0.991 110 A HN 1.587 nan 8.150 nan 0.000 0.503 111 G N 1.636 110.418 108.800 -0.031 0.000 2.213 111 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 111 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 111 G C -0.023 174.866 174.900 -0.019 0.000 0.991 111 G CA 0.503 45.592 45.100 -0.019 0.000 0.629 111 G HN 1.096 nan 8.290 nan 0.000 0.517 112 D N 0.880 121.262 120.400 -0.029 0.000 2.427 112 D HA 0.550 5.191 4.640 0.001 0.000 0.226 112 D C -0.125 176.158 176.300 -0.028 0.000 1.076 112 D CA -1.775 52.211 54.000 -0.024 0.000 0.849 112 D CB 1.671 42.458 40.800 -0.023 0.000 1.052 112 D HN 0.110 nan 8.370 nan 0.000 0.515 113 P HA 0.025 nan 4.420 nan 0.000 0.218 113 P C -0.596 176.696 177.300 -0.012 0.000 1.152 113 P CA 0.716 63.808 63.100 -0.013 0.000 0.826 113 P CB 0.295 31.989 31.700 -0.011 0.000 0.790 114 D N -2.775 117.616 120.400 -0.014 0.000 2.654 114 D HA 0.129 4.770 4.640 0.001 0.000 0.231 114 D C 0.911 177.202 176.300 -0.015 0.000 1.239 114 D CA -0.838 53.155 54.000 -0.012 0.000 0.790 114 D CB 0.284 41.079 40.800 -0.009 0.000 1.480 114 D HN -0.237 nan 8.370 nan 0.000 0.442 115 L N 0.505 121.719 121.223 -0.014 0.000 2.089 115 L HA -0.239 4.102 4.340 0.001 0.000 0.213 115 L C 2.432 179.293 176.870 -0.014 0.000 1.079 115 L CA 2.108 56.939 54.840 -0.015 0.000 0.758 115 L CB -0.598 41.453 42.059 -0.012 0.000 0.891 115 L HN 0.710 nan 8.230 nan 0.000 0.433 116 A N -0.873 121.940 122.820 -0.012 0.000 1.969 116 A HA -0.163 4.157 4.320 0.001 0.000 0.218 116 A C 2.312 179.889 177.584 -0.011 0.000 1.169 116 A CA 2.159 54.190 52.037 -0.010 0.000 0.635 116 A CB -0.642 18.353 19.000 -0.008 0.000 0.810 116 A HN 0.410 nan 8.150 nan 0.000 0.445 117 T N -0.702 113.844 114.554 -0.013 0.000 2.978 117 T HA -0.049 4.302 4.350 0.001 0.000 0.262 117 T C 1.967 176.655 174.700 -0.020 0.000 1.063 117 T CA 1.541 63.633 62.100 -0.014 0.000 1.140 117 T CB -0.306 68.553 68.868 -0.014 0.000 0.886 117 T HN 0.513 nan 8.240 nan 0.000 0.470 118 T N 2.300 116.839 114.554 -0.025 0.000 2.652 118 T HA -0.082 4.269 4.350 0.001 0.000 0.267 118 T C 2.414 177.097 174.700 -0.029 0.000 1.039 118 T CA 1.284 63.363 62.100 -0.035 0.000 1.153 118 T CB -0.638 68.208 68.868 -0.038 0.000 0.863 118 T HN 0.430 nan 8.240 nan 0.000 0.428 119 A N 1.729 124.537 122.820 -0.021 0.000 1.859 119 A HA -0.240 4.081 4.320 0.001 0.000 0.218 119 A C 2.195 179.771 177.584 -0.014 0.000 1.209 119 A CA 2.365 54.392 52.037 -0.016 0.000 0.639 119 A CB -1.012 17.981 19.000 -0.012 0.000 0.835 119 A HN 0.499 nan 8.150 nan 0.000 0.450 120 E N 0.134 120.327 120.200 -0.011 0.000 2.114 120 E HA -0.179 4.172 4.350 0.001 0.000 0.199 120 E C 1.964 178.560 176.600 -0.007 0.000 1.008 120 E CA 2.042 58.438 56.400 -0.007 0.000 0.810 120 E CB -0.574 29.123 29.700 -0.005 0.000 0.739 120 E HN 0.520 nan 8.360 nan 0.000 0.456 121 A N 0.366 123.179 122.820 -0.013 0.000 1.902 121 A HA -0.128 4.193 4.320 0.001 0.000 0.217 121 A C 2.380 179.953 177.584 -0.019 0.000 1.181 121 A CA 1.481 53.509 52.037 -0.014 0.000 0.623 121 A CB -0.762 18.222 19.000 -0.027 0.000 0.818 121 A HN 0.354 nan 8.150 nan 0.000 0.443 122 L N -1.119 120.088 121.223 -0.026 0.000 2.079 122 L HA -0.235 4.105 4.340 0.001 0.000 0.210 122 L C 2.895 179.755 176.870 -0.017 0.000 1.081 122 L CA 1.633 56.456 54.840 -0.028 0.000 0.752 122 L CB -0.514 41.530 42.059 -0.025 0.000 0.896 122 L HN 0.390 nan 8.230 nan 0.000 0.433 123 R N -0.600 119.895 120.500 -0.009 0.000 2.075 123 R HA -0.133 4.208 4.340 0.001 0.000 0.232 123 R C 2.212 178.514 176.300 0.004 0.000 1.126 123 R CA 0.946 57.045 56.100 -0.002 0.000 0.963 123 R CB -0.277 30.023 30.300 0.001 0.000 0.858 123 R HN 0.169 nan 8.270 nan 0.000 0.435 124 L N 0.767 121.995 121.223 0.007 0.000 1.994 124 L HA -0.184 4.156 4.340 0.001 0.000 0.208 124 L C 2.283 179.171 176.870 0.029 0.000 1.071 124 L CA 1.664 56.517 54.840 0.020 0.000 0.745 124 L CB -0.778 41.296 42.059 0.025 0.000 0.892 124 L HN 0.162 nan 8.230 nan 0.000 0.431 125 L N -0.744 120.488 121.223 0.015 0.000 2.042 125 L HA -0.263 4.078 4.340 0.001 0.000 0.210 125 L C 2.350 179.219 176.870 -0.003 0.000 1.076 125 L CA 1.650 56.491 54.840 0.002 0.000 0.749 125 L CB -0.721 41.300 42.059 -0.063 0.000 0.893 125 L HN 0.349 nan 8.230 nan 0.000 0.432 126 D N 0.273 120.667 120.400 -0.011 0.000 2.117 126 D HA -0.148 4.492 4.640 0.001 0.000 0.197 126 D C 2.099 178.410 176.300 0.018 0.000 0.987 126 D CA 1.557 55.555 54.000 -0.004 0.000 0.829 126 D CB -0.149 40.648 40.800 -0.005 0.000 0.961 126 D HN 0.210 nan 8.370 nan 0.000 0.460 127 G N -0.654 108.159 108.800 0.022 0.000 2.443 127 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 127 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 127 G C 1.899 176.825 174.900 0.042 0.000 1.131 127 G CA 0.878 45.994 45.100 0.027 0.000 0.775 127 G HN 0.406 nan 8.290 nan 0.000 0.547 128 C N -0.532 118.807 119.300 0.066 0.000 2.464 128 C HA 0.453 4.913 4.460 0.001 0.000 0.278 128 C C 2.231 177.304 174.990 0.138 0.000 1.375 128 C CA 0.795 59.874 59.018 0.101 0.000 1.761 128 C CB -0.409 27.422 27.740 0.152 0.000 1.944 128 C HN 0.740 nan 8.230 nan 0.000 0.509 129 G N -0.768 108.118 108.800 0.143 0.000 2.321 129 G HA2 0.152 4.112 3.960 0.001 0.000 0.174 129 G HA3 0.152 4.112 3.960 0.001 0.000 0.174 129 G C 0.082 175.104 174.900 0.204 0.000 1.008 129 G CA -0.004 45.197 45.100 0.168 0.000 0.739 129 G HN 0.730 nan 8.290 nan 0.000 0.502 130 A N 0.584 123.442 122.820 0.063 0.000 2.548 130 A HA 0.454 4.775 4.320 0.001 0.000 0.247 130 A C 1.147 178.689 177.584 -0.069 0.000 1.067 130 A CA 1.088 53.017 52.037 -0.180 0.000 0.757 130 A CB 0.221 19.062 19.000 -0.265 0.000 0.996 130 A HN 0.233 nan 8.150 nan 0.000 0.504 131 D N 0.894 121.256 120.400 -0.062 0.000 2.271 131 D HA 0.143 4.783 4.640 0.001 0.000 0.206 131 D C -0.055 176.217 176.300 -0.047 0.000 0.967 131 D CA 1.175 55.158 54.000 -0.029 0.000 0.867 131 D CB 0.479 41.274 40.800 -0.008 0.000 0.960 131 D HN 0.279 nan 8.370 nan 0.000 0.509 132 V N 1.186 121.052 119.914 -0.079 0.000 2.969 132 V HA 0.335 4.455 4.120 0.001 0.000 0.304 132 V C -0.804 175.248 176.094 -0.070 0.000 1.192 132 V CA -0.722 61.556 62.300 -0.037 0.000 0.962 132 V CB 3.164 34.997 31.823 0.017 0.000 1.045 132 V HN -0.128 nan 8.190 nan 0.000 0.428 133 I N 2.736 123.292 120.570 -0.023 0.000 2.389 133 I HA 0.437 4.607 4.170 0.001 0.000 0.288 133 I C -0.043 176.101 176.117 0.044 0.000 0.999 133 I CA -0.428 60.851 61.300 -0.034 0.000 1.129 133 I CB 1.920 39.891 38.000 -0.048 0.000 1.288 133 I HN 0.629 nan 8.210 nan 0.000 0.444 134 E N 5.616 125.871 120.200 0.091 0.000 2.167 134 E HA 0.319 4.670 4.350 0.001 0.000 0.284 134 E C -1.194 175.498 176.600 0.153 0.000 1.016 134 E CA -0.731 55.800 56.400 0.219 0.000 0.817 134 E CB 1.742 31.679 29.700 0.394 0.000 1.080 134 E HN 0.223 nan 8.360 nan 0.000 0.397 135 L N 3.702 124.995 121.223 0.116 0.000 2.298 135 L HA 0.451 4.792 4.340 0.001 0.000 0.284 135 L C -0.145 176.787 176.870 0.103 0.000 1.013 135 L CA -0.247 54.593 54.840 -0.001 0.000 0.824 135 L CB 1.381 43.435 42.059 -0.009 0.000 1.221 135 L HN 0.478 nan 8.230 nan 0.000 0.418 136 G N 4.729 113.579 108.800 0.084 0.000 2.370 136 G HA2 0.488 4.449 3.960 0.001 0.000 0.272 136 G HA3 0.488 4.449 3.960 0.001 0.000 0.272 136 G C -0.839 174.138 174.900 0.128 0.000 1.208 136 G CA -0.388 44.877 45.100 0.275 0.000 0.856 136 G HN 0.472 nan 8.290 nan 0.000 0.500 137 V N 5.846 125.841 119.914 0.134 0.000 2.383 137 V HA 0.289 4.409 4.120 0.001 0.000 0.275 137 V C -1.419 174.741 176.094 0.111 0.000 1.036 137 V CA -1.340 61.015 62.300 0.092 0.000 0.889 137 V CB 1.479 33.348 31.823 0.077 0.000 0.985 137 V HN 0.713 nan 8.190 nan 0.000 0.459 138 P HA 0.287 nan 4.420 nan 0.000 0.271 138 P C -0.612 176.715 177.300 0.045 0.000 1.218 138 P CA -0.055 63.084 63.100 0.064 0.000 0.780 138 P CB 1.004 32.727 31.700 0.037 0.000 0.901 139 C N -0.411 118.898 119.300 0.014 0.000 3.241 139 C HA 0.518 4.979 4.460 0.001 0.000 0.312 139 C C 2.088 177.044 174.990 -0.057 0.000 1.350 139 C CA 0.092 59.097 59.018 -0.021 0.000 1.415 139 C CB 1.002 28.721 27.740 -0.036 0.000 1.770 139 C HN 0.647 nan 8.230 nan 0.000 0.466 140 S N -0.277 115.393 115.700 -0.051 0.000 2.382 140 S HA -0.151 4.319 4.470 0.001 0.000 0.228 140 S C 0.392 174.952 174.600 -0.067 0.000 1.027 140 S CA 2.193 60.367 58.200 -0.045 0.000 0.991 140 S CB -0.475 62.709 63.200 -0.027 0.000 0.823 140 S HN 0.958 nan 8.310 nan 0.000 0.469 141 D N 2.447 122.776 120.400 -0.119 0.000 2.456 141 D HA 0.367 5.008 4.640 0.001 0.000 0.287 141 D C -2.819 173.286 176.300 -0.324 0.000 1.186 141 D CA -2.319 51.609 54.000 -0.120 0.000 0.916 141 D CB 1.374 42.158 40.800 -0.027 0.000 1.029 141 D HN 0.213 nan 8.370 nan 0.000 0.498 142 P HA 0.083 nan 4.420 nan 0.000 0.247 142 P C 0.096 177.320 177.300 -0.125 0.000 1.756 142 P CA -0.435 62.372 63.100 -0.488 0.000 1.117 142 P CB -0.471 31.149 31.700 -0.133 0.000 1.869 143 Y N 1.000 121.233 120.300 -0.111 0.000 2.519 143 Y HA 0.281 4.832 4.550 0.001 0.000 0.287 143 Y C 1.198 177.200 175.900 0.171 0.000 1.128 143 Y CA 0.094 58.227 58.100 0.055 0.000 1.282 143 Y CB -0.452 38.029 38.460 0.036 0.000 1.027 143 Y HN -0.006 nan 8.280 nan 0.000 0.551 144 I N 2.003 122.478 120.570 -0.158 0.000 3.832 144 I HA 0.154 4.325 4.170 0.001 0.000 0.324 144 I C -0.575 175.574 176.117 0.053 0.000 1.447 144 I CA 0.250 61.532 61.300 -0.031 0.000 1.242 144 I CB -0.537 37.359 38.000 -0.175 0.000 1.212 144 I HN 0.185 nan 8.210 nan 0.000 0.415 145 D N 0.944 121.391 120.400 0.078 0.000 2.879 145 D HA 0.328 4.968 4.640 0.001 0.000 0.236 145 D C 0.245 176.568 176.300 0.037 0.000 1.171 145 D CA -0.139 53.877 54.000 0.026 0.000 0.868 145 D CB 2.962 43.792 40.800 0.050 0.000 1.598 145 D HN 0.208 nan 8.370 nan 0.000 0.497 146 G N 1.416 110.219 108.800 0.005 0.000 2.527 146 G HA2 0.111 4.072 3.960 0.001 0.000 0.279 146 G HA3 0.111 4.072 3.960 0.001 0.000 0.279 146 G C -1.413 173.503 174.900 0.027 0.000 1.374 146 G CA -0.370 44.744 45.100 0.023 0.000 1.053 146 G HN 0.285 nan 8.290 nan 0.000 0.539 147 P HA 0.021 nan 4.420 nan 0.000 0.221 147 P C 2.000 179.313 177.300 0.022 0.000 1.155 147 P CA 0.705 63.820 63.100 0.025 0.000 0.812 147 P CB 0.255 31.969 31.700 0.023 0.000 0.801 148 I N -0.111 120.470 120.570 0.018 0.000 2.163 148 I HA -0.208 3.962 4.170 0.001 0.000 0.243 148 I C 2.380 178.516 176.117 0.032 0.000 1.085 148 I CA 1.337 62.648 61.300 0.019 0.000 1.347 148 I CB -0.556 37.452 38.000 0.013 0.000 1.044 148 I HN -0.139 nan 8.210 nan 0.000 0.408 149 I N 0.216 120.810 120.570 0.039 0.000 2.406 149 I HA -0.212 3.959 4.170 0.001 0.000 0.249 149 I C 2.504 178.658 176.117 0.061 0.000 1.122 149 I CA 1.286 62.629 61.300 0.072 0.000 1.431 149 I CB -1.196 36.846 38.000 0.071 0.000 1.087 149 I HN 0.358 nan 8.210 nan 0.000 0.424 150 Q N 0.821 120.646 119.800 0.042 0.000 2.077 150 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 150 Q C 2.357 178.374 176.000 0.028 0.000 0.989 150 Q CA 2.504 58.328 55.803 0.034 0.000 0.853 150 Q CB -0.061 28.696 28.738 0.031 0.000 0.907 150 Q HN 0.532 nan 8.270 nan 0.000 0.418 151 A N -0.594 122.241 122.820 0.026 0.000 1.969 151 A HA -0.154 4.167 4.320 0.001 0.000 0.218 151 A C 2.110 179.706 177.584 0.020 0.000 1.169 151 A CA 1.593 53.641 52.037 0.019 0.000 0.635 151 A CB -0.666 18.343 19.000 0.015 0.000 0.810 151 A HN 0.360 nan 8.150 nan 0.000 0.445 152 S N -0.695 115.023 115.700 0.030 0.000 2.382 152 S HA -0.114 4.357 4.470 0.001 0.000 0.228 152 S C 1.885 176.503 174.600 0.030 0.000 1.027 152 S CA 1.550 59.768 58.200 0.030 0.000 0.991 152 S CB -0.375 62.855 63.200 0.050 0.000 0.823 152 S HN 0.312 nan 8.310 nan 0.000 0.469 153 V N 1.860 121.798 119.914 0.040 0.000 2.323 153 V HA -0.073 4.048 4.120 0.001 0.000 0.244 153 V C 2.795 178.900 176.094 0.018 0.000 1.041 153 V CA 1.612 63.933 62.300 0.036 0.000 1.025 153 V CB -1.338 30.509 31.823 0.039 0.000 0.656 153 V HN 0.565 nan 8.190 nan 0.000 0.451 154 A N 0.084 122.912 122.820 0.014 0.000 1.917 154 A HA -0.289 4.032 4.320 0.001 0.000 0.219 154 A C 2.366 179.953 177.584 0.006 0.000 1.182 154 A CA 2.227 54.268 52.037 0.007 0.000 0.633 154 A CB -0.559 18.445 19.000 0.007 0.000 0.819 154 A HN 0.516 nan 8.150 nan 0.000 0.448 155 R N -0.743 119.761 120.500 0.007 0.000 2.073 155 R HA -0.095 4.245 4.340 0.001 0.000 0.234 155 R C 2.550 178.851 176.300 0.002 0.000 1.134 155 R CA 1.265 57.367 56.100 0.003 0.000 0.952 155 R CB -0.527 29.774 30.300 0.002 0.000 0.850 155 R HN 0.530 nan 8.270 nan 0.000 0.433 156 A N 1.249 124.072 122.820 0.004 0.000 1.892 156 A HA -0.178 4.143 4.320 0.001 0.000 0.218 156 A C 2.183 179.769 177.584 0.003 0.000 1.188 156 A CA 1.390 53.429 52.037 0.003 0.000 0.631 156 A CB -0.630 18.375 19.000 0.009 0.000 0.822 156 A HN 0.193 nan 8.150 nan 0.000 0.447 157 L N -0.999 120.227 121.223 0.004 0.000 2.027 157 L HA -0.163 4.177 4.340 0.001 0.000 0.206 157 L C 3.136 180.006 176.870 0.000 0.000 1.074 157 L CA 1.031 55.872 54.840 0.002 0.000 0.745 157 L CB -0.684 41.376 42.059 0.001 0.000 0.898 157 L HN 0.432 nan 8.230 nan 0.000 0.433 158 A N 0.499 123.320 122.820 0.000 0.000 1.883 158 A HA -0.249 4.072 4.320 0.001 0.000 0.217 158 A C 2.466 180.049 177.584 -0.001 0.000 1.186 158 A CA 2.227 54.264 52.037 -0.001 0.000 0.624 158 A CB -0.849 18.151 19.000 -0.000 0.000 0.822 158 A HN 0.536 nan 8.150 nan 0.000 0.444 159 S N -1.692 114.007 115.700 -0.002 0.000 2.547 159 S HA 0.315 4.785 4.470 0.001 0.000 0.235 159 S C 1.344 175.942 174.600 -0.003 0.000 0.980 159 S CA 1.166 59.364 58.200 -0.003 0.000 0.941 159 S CB -0.506 62.692 63.200 -0.004 0.000 0.763 159 S HN 2.070 nan 8.310 nan 0.000 0.532 160 G N 0.321 109.120 108.800 -0.002 0.000 2.141 160 G HA2 -0.184 3.776 3.960 0.001 0.000 0.195 160 G HA3 -0.184 3.776 3.960 0.001 0.000 0.195 160 G C -0.036 174.863 174.900 -0.002 0.000 1.012 160 G CA -0.106 44.993 45.100 -0.003 0.000 0.696 160 G HN 0.582 nan 8.290 nan 0.000 0.508 161 T N 1.547 116.100 114.554 -0.001 0.000 2.884 161 T HA 0.610 4.960 4.350 0.001 0.000 0.298 161 T C 0.754 175.455 174.700 0.001 0.000 0.998 161 T CA 0.804 62.903 62.100 -0.001 0.000 1.124 161 T CB 1.585 70.453 68.868 0.000 0.000 0.931 161 T HN 1.120 nan 8.240 nan 0.000 0.531 165 A N 1.183 124.000 122.820 -0.007 0.000 1.877 165 A HA -0.071 4.250 4.320 0.001 0.000 0.216 165 A C 2.155 179.735 177.584 -0.007 0.000 1.186 165 A CA 2.026 54.059 52.037 -0.007 0.000 0.620 165 A CB -0.831 18.165 19.000 -0.006 0.000 0.822 165 A HN 0.125 nan 8.150 nan 0.000 0.443 166 V N 0.562 120.473 119.914 -0.005 0.000 2.219 166 V HA -0.346 3.774 4.120 0.001 0.000 0.248 166 V C 2.589 178.678 176.094 -0.008 0.000 1.053 166 V CA 2.268 64.565 62.300 -0.006 0.000 1.009 166 V CB -1.138 30.685 31.823 -0.000 0.000 0.636 166 V HN 0.595 nan 8.190 nan 0.000 0.445 167 L N -0.379 120.839 121.223 -0.008 0.000 2.013 167 L HA -0.183 4.158 4.340 0.001 0.000 0.212 167 L C 1.768 178.630 176.870 -0.013 0.000 1.073 167 L CA 1.347 56.179 54.840 -0.012 0.000 0.753 167 L CB -0.595 41.455 42.059 -0.015 0.000 0.890 167 L HN 0.496 nan 8.230 nan 0.000 0.432 171 R N 1.707 122.198 120.500 -0.014 0.000 2.117 171 R HA -0.224 4.116 4.340 0.001 0.000 0.243 171 R C 1.789 178.082 176.300 -0.012 0.000 1.143 171 R CA 2.496 58.586 56.100 -0.017 0.000 0.968 171 R CB 0.057 30.346 30.300 -0.017 0.000 0.863 171 R HN 0.610 nan 8.270 nan 0.000 0.444 172 E N -1.158 119.036 120.200 -0.009 0.000 2.452 172 E HA -0.013 4.338 4.350 0.001 0.000 0.197 172 E C 1.294 177.892 176.600 -0.004 0.000 1.022 172 E CA 0.353 56.749 56.400 -0.007 0.000 0.890 172 E CB 0.499 30.195 29.700 -0.006 0.000 0.918 172 E HN 0.163 nan 8.360 nan 0.000 0.496 173 V N 1.653 121.565 119.914 -0.004 0.000 2.795 173 V HA -0.146 3.975 4.120 0.001 0.000 0.243 173 V C 2.563 178.659 176.094 0.003 0.000 1.069 173 V CA 1.715 64.014 62.300 -0.002 0.000 1.089 173 V CB 0.192 32.012 31.823 -0.004 0.000 0.756 173 V HN 0.508 nan 8.190 nan 0.000 0.471 174 T N -0.620 113.937 114.554 0.005 0.000 2.759 174 T HA -0.139 4.211 4.350 0.001 0.000 0.269 174 T C -0.255 174.458 174.700 0.021 0.000 1.042 174 T CA 1.556 63.666 62.100 0.017 0.000 1.140 174 T CB -1.770 67.108 68.868 0.017 0.000 0.864 174 T HN 0.373 nan 8.240 nan 0.000 0.455 175 P HA 0.033 nan 4.420 nan 0.000 0.228 175 P C 1.155 178.463 177.300 0.014 0.000 1.151 175 P CA 0.934 64.042 63.100 0.014 0.000 0.770 175 P CB -0.125 31.579 31.700 0.006 0.000 0.786 176 E N -1.331 118.875 120.200 0.011 0.000 2.364 176 E HA 0.090 4.440 4.350 0.001 0.000 0.196 176 E C 0.366 176.973 176.600 0.011 0.000 0.990 176 E CA -0.049 56.356 56.400 0.009 0.000 0.886 176 E CB 0.030 29.733 29.700 0.005 0.000 0.866 176 E HN 0.238 nan 8.360 nan 0.000 0.493 177 L N 1.598 122.829 121.223 0.014 0.000 2.331 177 L HA 0.134 4.474 4.340 0.001 0.000 0.278 177 L C 1.352 178.233 176.870 0.018 0.000 1.106 177 L CA -0.295 54.553 54.840 0.014 0.000 0.824 177 L CB 1.243 43.312 42.059 0.017 0.000 1.142 177 L HN 0.080 nan 8.230 nan 0.000 0.443 178 S N 0.261 115.967 115.700 0.010 0.000 2.528 178 S HA 0.011 4.482 4.470 0.001 0.000 0.219 178 S C 0.624 175.222 174.600 -0.002 0.000 0.985 178 S CA -0.510 57.694 58.200 0.007 0.000 0.914 178 S CB -0.316 62.886 63.200 0.004 0.000 0.776 178 S HN 0.750 nan 8.310 nan 0.000 0.526 179 C N 1.305 120.604 119.300 -0.003 0.000 2.454 179 C HA 0.827 5.288 4.460 0.001 0.000 0.336 179 C C -2.640 172.349 174.990 -0.002 0.000 1.189 179 C CA -2.842 56.166 59.018 -0.017 0.000 1.877 179 C CB 1.573 29.300 27.740 -0.022 0.000 2.348 179 C HN 0.222 nan 8.230 nan 0.000 0.508 180 P HA 0.297 nan 4.420 nan 0.000 0.274 180 P C -0.783 176.565 177.300 0.080 0.000 1.237 180 P CA 0.154 63.272 63.100 0.030 0.000 0.793 180 P CB 0.855 32.465 31.700 -0.150 0.000 0.977 181 V N 2.428 122.424 119.914 0.136 0.000 2.459 181 V HA 0.239 4.360 4.120 0.001 0.000 0.295 181 V C 0.314 176.474 176.094 0.110 0.000 1.029 181 V CA -0.721 61.635 62.300 0.093 0.000 0.874 181 V CB 2.021 33.882 31.823 0.065 0.000 0.985 181 V HN 0.258 nan 8.190 nan 0.000 0.438 182 V N 6.025 126.006 119.914 0.111 0.000 2.347 182 V HA 0.375 4.495 4.120 0.001 0.000 0.280 182 V C -0.116 176.045 176.094 0.111 0.000 1.021 182 V CA -0.511 61.859 62.300 0.118 0.000 0.847 182 V CB 1.449 33.369 31.823 0.161 0.000 0.990 182 V HN 0.619 nan 8.190 nan 0.000 0.444 183 L N 5.394 126.665 121.223 0.079 0.000 2.397 183 L HA 0.459 4.800 4.340 0.001 0.000 0.271 183 L C -0.320 176.602 176.870 0.088 0.000 1.148 183 L CA 0.505 55.390 54.840 0.076 0.000 0.825 183 L CB 1.076 43.162 42.059 0.045 0.000 1.117 183 L HN 0.572 nan 8.230 nan 0.000 0.456 184 L N 3.942 125.235 121.223 0.115 0.000 2.406 184 L HA 0.721 5.061 4.340 0.001 0.000 0.272 184 L C -0.920 175.999 176.870 0.082 0.000 0.980 184 L CA 0.052 54.946 54.840 0.091 0.000 0.831 184 L CB 1.531 43.669 42.059 0.132 0.000 1.253 184 L HN 0.808 nan 8.230 nan 0.000 0.406 185 S N 1.965 117.684 115.700 0.032 0.000 2.565 185 S HA 0.548 5.018 4.470 0.001 0.000 0.269 185 S C -1.119 173.512 174.600 0.053 0.000 1.153 185 S CA -0.834 57.422 58.200 0.093 0.000 0.835 185 S CB 1.018 64.284 63.200 0.109 0.000 1.122 185 S HN 0.377 nan 8.310 nan 0.000 0.462 186 Y N 0.911 121.227 120.300 0.026 0.000 2.330 186 Y HA 0.266 4.816 4.550 0.001 0.000 0.341 186 Y C 1.722 177.685 175.900 0.105 0.000 1.278 186 Y CA -0.148 57.984 58.100 0.053 0.000 1.453 186 Y CB 0.084 38.570 38.460 0.043 0.000 1.342 186 Y HN 0.895 nan 8.280 nan 0.000 0.590 187 Y N 1.500 121.898 120.300 0.165 0.000 2.207 187 Y HA -0.268 4.282 4.550 0.001 0.000 0.287 187 Y C 2.267 178.228 175.900 0.101 0.000 1.156 187 Y CA 2.568 60.730 58.100 0.103 0.000 1.182 187 Y CB -0.625 37.890 38.460 0.091 0.000 0.979 187 Y HN 0.645 nan 8.280 nan 0.000 0.521 188 K N 0.462 120.963 120.400 0.168 0.000 2.015 188 K HA -0.201 4.119 4.320 0.001 0.000 0.216 188 K C 0.058 176.623 176.600 -0.058 0.000 1.052 188 K CA 2.158 58.469 56.287 0.042 0.000 0.937 188 K CB -2.618 29.940 32.500 0.097 0.000 0.719 188 K HN 0.462 nan 8.250 nan 0.000 0.446 189 P HA 0.116 nan 4.420 nan 0.000 0.234 189 P C 0.279 177.539 177.300 -0.067 0.000 1.167 189 P CA 0.712 63.798 63.100 -0.023 0.000 0.763 189 P CB -0.267 31.449 31.700 0.026 0.000 0.835 193 R N 0.945 121.403 120.500 -0.071 0.000 2.651 193 R HA 0.540 4.881 4.340 0.001 0.000 0.278 193 R C -0.570 175.706 176.300 -0.041 0.000 1.010 193 R CA -0.621 55.448 56.100 -0.052 0.000 0.896 193 R CB 1.752 32.018 30.300 -0.058 0.000 1.211 193 R HN 0.322 nan 8.270 nan 0.000 0.456 194 S N 1.546 117.227 115.700 -0.032 0.000 2.545 194 S HA 0.282 4.752 4.470 0.001 0.000 0.275 194 S C 1.093 175.675 174.600 -0.031 0.000 1.299 194 S CA -0.519 57.665 58.200 -0.027 0.000 1.048 194 S CB 0.444 63.630 63.200 -0.023 0.000 0.938 194 S HN 0.521 nan 8.310 nan 0.000 0.496 195 L N 4.208 125.411 121.223 -0.032 0.000 2.627 195 L HA 0.195 4.536 4.340 0.001 0.000 0.232 195 L C 2.072 178.918 176.870 -0.040 0.000 1.150 195 L CA 0.088 54.906 54.840 -0.037 0.000 0.917 195 L CB -0.682 41.353 42.059 -0.040 0.000 1.104 195 L HN 0.818 nan 8.230 nan 0.000 0.445 196 A N 0.533 123.331 122.820 -0.036 0.000 1.872 196 A HA -0.031 4.290 4.320 0.001 0.000 0.214 196 A C 1.667 179.228 177.584 -0.038 0.000 1.187 196 A CA 1.274 53.288 52.037 -0.037 0.000 0.614 196 A CB -0.466 18.515 19.000 -0.031 0.000 0.826 196 A HN 0.409 nan 8.150 nan 0.000 0.442 200 E N 0.314 120.476 120.200 -0.064 0.000 2.150 200 E HA -0.028 4.322 4.350 0.001 0.000 0.193 200 E C 1.323 177.893 176.600 -0.051 0.000 0.985 200 E CA 1.213 57.581 56.400 -0.052 0.000 0.814 200 E CB 0.028 29.704 29.700 -0.039 0.000 0.752 200 E HN 0.369 nan 8.360 nan 0.000 0.466 201 A N -0.090 122.700 122.820 -0.050 0.000 2.206 201 A HA 0.162 4.483 4.320 0.001 0.000 0.211 201 A C 1.769 179.323 177.584 -0.050 0.000 1.158 201 A CA 1.087 53.099 52.037 -0.041 0.000 0.761 201 A CB -0.381 18.600 19.000 -0.032 0.000 0.801 201 A HN 0.496 nan 8.150 nan 0.000 0.473 202 G N -1.934 106.815 108.800 -0.085 0.000 2.159 202 G HA2 -0.185 3.775 3.960 0.001 0.000 0.227 202 G HA3 -0.185 3.775 3.960 0.001 0.000 0.227 202 G C 0.193 175.001 174.900 -0.153 0.000 0.986 202 G CA 0.025 45.054 45.100 -0.118 0.000 0.651 202 G HN 0.724 nan 8.290 nan 0.000 0.523 203 V N 0.373 120.219 119.914 -0.114 0.000 2.740 203 V HA 0.358 4.478 4.120 0.001 0.000 0.303 203 V C 1.525 177.531 176.094 -0.146 0.000 1.054 203 V CA 0.951 63.211 62.300 -0.066 0.000 1.106 203 V CB 1.236 33.041 31.823 -0.031 0.000 0.957 203 V HN 0.443 nan 8.190 nan 0.000 0.486 204 H N 1.833 120.902 119.070 -0.001 0.000 2.422 204 H HA 0.380 4.937 4.556 0.001 0.000 0.303 204 H C 1.040 176.359 175.328 -0.015 0.000 1.033 204 H CA 0.867 56.911 56.048 -0.006 0.000 1.335 204 H CB 0.574 30.339 29.762 0.005 0.000 1.458 204 H HN 0.749 nan 8.280 nan 0.000 0.556 205 G N -0.309 108.561 108.800 0.118 0.000 2.600 205 G HA2 0.527 4.487 3.960 0.001 0.000 0.303 205 G HA3 0.527 4.487 3.960 0.001 0.000 0.303 205 G C -1.773 173.142 174.900 0.025 0.000 1.253 205 G CA -0.489 44.638 45.100 0.044 0.000 0.974 205 G HN 0.111 nan 8.290 nan 0.000 0.483 206 L N -0.232 120.988 121.223 -0.005 0.000 2.455 206 L HA 0.740 5.080 4.340 0.001 0.000 0.264 206 L C -1.295 175.567 176.870 -0.012 0.000 0.968 206 L CA -0.635 54.207 54.840 0.003 0.000 0.827 206 L CB 1.986 44.044 42.059 -0.002 0.000 1.317 206 L HN 0.472 nan 8.230 nan 0.000 0.407 207 I N 4.977 125.548 120.570 0.001 0.000 2.498 207 I HA 0.548 4.718 4.170 0.001 0.000 0.290 207 I C -1.036 175.052 176.117 -0.049 0.000 1.032 207 I CA -0.913 60.370 61.300 -0.028 0.000 1.073 207 I CB 2.173 40.170 38.000 -0.006 0.000 1.251 207 I HN 0.252 nan 8.210 nan 0.000 0.426 208 V N 8.226 128.105 119.914 -0.059 0.000 2.340 208 V HA 0.214 4.334 4.120 0.001 0.000 0.277 208 V C -1.770 174.247 176.094 -0.128 0.000 1.017 208 V CA -1.119 61.145 62.300 -0.060 0.000 0.820 208 V CB 1.375 33.233 31.823 0.059 0.000 1.028 208 V HN 0.595 nan 8.190 nan 0.000 0.436 209 P HA -0.145 nan 4.420 nan 0.000 0.213 209 P C 0.884 178.082 177.300 -0.171 0.000 1.170 209 P CA 1.305 64.226 63.100 -0.298 0.000 0.898 209 P CB 0.138 31.523 31.700 -0.526 0.000 0.787 210 D N -0.288 120.033 120.400 -0.131 0.000 2.519 210 D HA -0.002 4.638 4.640 0.001 0.000 0.238 210 D C 0.241 176.569 176.300 0.046 0.000 1.192 210 D CA -0.388 53.646 54.000 0.056 0.000 0.835 210 D CB -0.867 40.092 40.800 0.265 0.000 0.975 210 D HN 0.042 nan 8.370 nan 0.000 0.490 211 L N 1.759 122.977 121.223 -0.008 0.000 2.654 211 L HA 0.167 4.508 4.340 0.001 0.000 0.271 211 L C -2.225 174.554 176.870 -0.152 0.000 1.169 211 L CA -0.999 53.793 54.840 -0.080 0.000 0.947 211 L CB -0.226 41.824 42.059 -0.016 0.000 1.232 211 L HN -0.173 nan 8.230 nan 0.000 0.486 212 P HA -0.065 nan 4.420 nan 0.000 0.266 212 P C -0.121 177.067 177.300 -0.187 0.000 1.193 212 P CA 0.275 63.210 63.100 -0.274 0.000 0.770 212 P CB 0.190 31.607 31.700 -0.473 0.000 0.836 213 Y N 1.966 122.202 120.300 -0.106 0.000 2.421 213 Y HA -0.078 4.472 4.550 0.001 0.000 0.292 213 Y C 1.733 177.591 175.900 -0.070 0.000 1.136 213 Y CA 0.872 58.926 58.100 -0.076 0.000 1.255 213 Y CB -1.161 37.264 38.460 -0.058 0.000 0.991 213 Y HN 0.139 nan 8.280 nan 0.000 0.552 214 V N 1.009 120.496 119.914 -0.712 0.000 2.591 214 V HA 0.025 4.146 4.120 0.001 0.000 0.249 214 V C 2.151 178.119 176.094 -0.209 0.000 1.053 214 V CA 1.681 63.659 62.300 -0.536 0.000 1.068 214 V CB -0.622 30.840 31.823 -0.602 0.000 0.689 214 V HN 0.580 nan 8.190 nan 0.000 0.462 215 A N -0.990 121.706 122.820 -0.207 0.000 2.308 215 A HA 0.586 4.907 4.320 0.001 0.000 0.217 215 A C 2.159 179.762 177.584 0.032 0.000 1.216 215 A CA 0.891 52.891 52.037 -0.061 0.000 0.864 215 A CB -0.324 18.625 19.000 -0.085 0.000 0.902 215 A HN 0.730 nan 8.150 nan 0.000 0.499 216 A N -0.415 122.412 122.820 0.011 0.000 1.948 216 A HA -0.239 4.081 4.320 0.001 0.000 0.220 216 A C 1.931 179.612 177.584 0.162 0.000 1.177 216 A CA 2.137 54.222 52.037 0.080 0.000 0.636 216 A CB -0.680 18.355 19.000 0.057 0.000 0.815 216 A HN 0.714 nan 8.150 nan 0.000 0.449 217 H N -0.945 118.151 119.070 0.042 0.000 2.482 217 H HA 0.147 4.703 4.556 0.001 0.000 0.286 217 H C 2.238 177.688 175.328 0.203 0.000 1.017 217 H CA 1.283 57.365 56.048 0.057 0.000 1.322 217 H CB 0.110 29.844 29.762 -0.046 0.000 1.426 217 H HN 0.403 nan 8.280 nan 0.000 0.546 218 S N 0.143 115.949 115.700 0.176 0.000 2.336 218 S HA -0.120 4.351 4.470 0.001 0.000 0.214 218 S C 2.184 176.862 174.600 0.130 0.000 1.032 218 S CA 1.066 59.346 58.200 0.133 0.000 1.001 218 S CB -0.593 62.691 63.200 0.140 0.000 0.953 218 S HN 0.427 nan 8.310 nan 0.000 0.430 219 L N -0.121 121.202 121.223 0.166 0.000 2.043 219 L HA -0.212 4.128 4.340 0.001 0.000 0.212 219 L C 2.215 179.161 176.870 0.126 0.000 1.075 219 L CA 1.786 56.713 54.840 0.145 0.000 0.752 219 L CB -0.310 41.862 42.059 0.188 0.000 0.891 219 L HN 0.560 nan 8.230 nan 0.000 0.432 220 W N 0.358 121.632 121.300 -0.044 0.000 2.317 220 W HA -0.284 4.376 4.660 0.000 0.000 0.318 220 W C 2.670 179.117 176.519 -0.121 0.000 1.227 220 W CA 2.284 59.581 57.345 -0.080 0.000 1.269 220 W CB -0.318 29.084 29.460 -0.097 0.000 1.155 220 W HN 0.030 nan 8.180 nan 0.000 0.484 221 S N 0.142 115.915 115.700 0.122 0.000 2.402 221 S HA -0.184 4.287 4.470 0.001 0.000 0.229 221 S C 1.618 176.139 174.600 -0.132 0.000 1.021 221 S CA 1.326 59.481 58.200 -0.074 0.000 0.974 221 S CB -0.412 62.802 63.200 0.024 0.000 0.800 221 S HN 0.297 nan 8.310 nan 0.000 0.484 222 E N 1.468 121.630 120.200 -0.062 0.000 2.072 222 E HA -0.002 4.349 4.350 0.001 0.000 0.190 222 E C 2.279 178.820 176.600 -0.099 0.000 0.982 222 E CA 0.973 57.339 56.400 -0.058 0.000 0.803 222 E CB -0.302 29.391 29.700 -0.012 0.000 0.755 222 E HN 0.443 nan 8.360 nan 0.000 0.453 223 A N 1.550 124.293 122.820 -0.127 0.000 1.858 223 A HA -0.198 4.123 4.320 0.001 0.000 0.216 223 A C 2.437 179.903 177.584 -0.198 0.000 1.190 223 A CA 2.984 54.934 52.037 -0.145 0.000 0.617 223 A CB -0.882 18.030 19.000 -0.146 0.000 0.827 223 A HN 0.295 nan 8.150 nan 0.000 0.443 224 K N 0.224 120.429 120.400 -0.325 0.000 2.280 224 K HA -0.134 4.186 4.320 0.001 0.000 0.202 224 K C 1.573 178.044 176.600 -0.215 0.000 1.047 224 K CA 1.729 57.817 56.287 -0.331 0.000 0.942 224 K CB -1.319 30.839 32.500 -0.569 0.000 0.739 224 K HN 0.783 nan 8.250 nan 0.000 0.457 225 N N 0.118 118.711 118.700 -0.177 0.000 2.457 225 N HA -0.046 4.694 4.740 0.001 0.000 0.180 225 N C 0.578 176.036 175.510 -0.087 0.000 1.050 225 N CA 0.492 53.475 53.050 -0.112 0.000 0.906 225 N CB 0.198 38.635 38.487 -0.084 0.000 0.968 225 N HN 0.395 nan 8.380 nan 0.000 0.445 226 N N 0.921 119.565 118.700 -0.094 0.000 2.234 226 N HA 0.073 4.813 4.740 0.001 0.000 0.227 226 N C -0.706 174.755 175.510 -0.081 0.000 1.151 226 N CA 0.042 53.046 53.050 -0.077 0.000 0.865 226 N CB 0.583 39.028 38.487 -0.069 0.000 1.066 226 N HN 0.022 nan 8.380 nan 0.000 0.515 227 N N 0.089 118.737 118.700 -0.088 0.000 2.725 227 N HA -0.193 4.548 4.740 0.001 0.000 0.251 227 N C -0.509 174.962 175.510 -0.064 0.000 1.031 227 N CA 0.711 53.718 53.050 -0.072 0.000 0.720 227 N CB -1.941 36.516 38.487 -0.050 0.000 0.930 227 N HN 0.268 nan 8.380 nan 0.000 0.543 228 L N -0.657 120.516 121.223 -0.083 0.000 2.325 228 L HA 0.612 4.953 4.340 0.001 0.000 0.281 228 L C 0.653 177.474 176.870 -0.081 0.000 1.004 228 L CA -0.835 53.966 54.840 -0.065 0.000 0.823 228 L CB 0.916 42.934 42.059 -0.069 0.000 1.236 228 L HN 0.163 nan 8.230 nan 0.000 0.415 229 E N 3.181 123.353 120.200 -0.047 0.000 2.180 229 E HA 0.387 4.737 4.350 0.001 0.000 0.283 229 E C -0.778 175.773 176.600 -0.083 0.000 1.061 229 E CA -0.479 55.878 56.400 -0.072 0.000 0.861 229 E CB 1.999 31.676 29.700 -0.038 0.000 1.056 229 E HN 0.625 nan 8.360 nan 0.000 0.407 230 L N 5.050 126.213 121.223 -0.099 0.000 2.325 230 L HA 0.102 4.442 4.340 0.001 0.000 0.284 230 L C -0.800 176.027 176.870 -0.072 0.000 1.089 230 L CA -0.254 54.548 54.840 -0.063 0.000 0.836 230 L CB 0.886 42.930 42.059 -0.025 0.000 1.184 230 L HN 0.239 nan 8.230 nan 0.000 0.444 231 V N 7.349 127.185 119.914 -0.129 0.000 2.372 231 V HA 0.243 4.364 4.120 0.001 0.000 0.261 231 V C 0.501 176.532 176.094 -0.105 0.000 1.055 231 V CA -0.381 61.784 62.300 -0.225 0.000 0.930 231 V CB 0.630 32.171 31.823 -0.471 0.000 1.031 231 V HN 0.605 nan 8.190 nan 0.000 0.479 232 L N 6.057 127.253 121.223 -0.044 0.000 2.399 232 L HA 0.583 4.924 4.340 0.001 0.000 0.266 232 L C -0.117 176.762 176.870 0.016 0.000 1.114 232 L CA -0.445 54.392 54.840 -0.004 0.000 0.804 232 L CB 1.113 43.192 42.059 0.034 0.000 1.146 232 L HN 0.424 nan 8.230 nan 0.000 0.451 233 L N 0.545 121.749 121.223 -0.031 0.000 2.332 233 L HA 0.752 5.092 4.340 0.001 0.000 0.269 233 L C -0.080 176.776 176.870 -0.023 0.000 1.016 233 L CA -0.552 54.266 54.840 -0.038 0.000 0.809 233 L CB 1.746 43.657 42.059 -0.246 0.000 1.280 233 L HN 0.482 nan 8.230 nan 0.000 0.447 234 T N -0.108 114.443 114.554 -0.005 0.000 2.993 234 T HA 0.546 4.896 4.350 0.001 0.000 0.312 234 T C -0.563 174.108 174.700 -0.048 0.000 1.115 234 T CA -0.334 61.755 62.100 -0.020 0.000 1.027 234 T CB 1.505 70.381 68.868 0.013 0.000 1.116 234 T HN 0.930 nan 8.240 nan 0.000 0.464 235 T N 2.258 116.765 114.554 -0.078 0.000 2.905 235 T HA 0.632 4.983 4.350 0.001 0.000 0.283 235 T C -2.041 172.620 174.700 -0.065 0.000 1.031 235 T CA -1.811 60.225 62.100 -0.106 0.000 1.002 235 T CB 1.201 69.982 68.868 -0.146 0.000 1.200 235 T HN 0.270 nan 8.240 nan 0.000 0.560 236 P HA 0.123 nan 4.420 nan 0.000 0.222 236 P C 1.228 178.507 177.300 -0.036 0.000 1.147 236 P CA 0.895 63.970 63.100 -0.042 0.000 0.790 236 P CB -0.224 31.454 31.700 -0.037 0.000 0.780 237 A N -1.003 121.794 122.820 -0.039 0.000 2.119 237 A HA 0.000 4.321 4.320 0.001 0.000 0.216 237 A C 0.961 178.526 177.584 -0.032 0.000 1.152 237 A CA 0.450 52.468 52.037 -0.032 0.000 0.708 237 A CB -0.761 18.222 19.000 -0.028 0.000 0.805 237 A HN 0.015 nan 8.150 nan 0.000 0.460 238 I N 1.519 122.068 120.570 -0.035 0.000 2.471 238 I HA 0.207 4.378 4.170 0.001 0.000 0.286 238 I C -2.246 173.853 176.117 -0.030 0.000 1.079 238 I CA -2.924 58.356 61.300 -0.033 0.000 1.398 238 I CB -0.177 37.804 38.000 -0.032 0.000 1.403 238 I HN 0.021 nan 8.210 nan 0.000 0.530 239 P HA 0.052 nan 4.420 nan 0.000 0.270 239 P C 0.853 178.137 177.300 -0.026 0.000 1.223 239 P CA -0.225 62.858 63.100 -0.029 0.000 0.785 239 P CB 0.793 32.473 31.700 -0.033 0.000 0.923 240 E N 2.054 122.240 120.200 -0.024 0.000 2.114 240 E HA -0.306 4.044 4.350 0.001 0.000 0.199 240 E C 1.193 177.781 176.600 -0.019 0.000 1.008 240 E CA 2.423 58.811 56.400 -0.020 0.000 0.810 240 E CB -0.572 29.116 29.700 -0.020 0.000 0.739 240 E HN 0.563 nan 8.360 nan 0.000 0.456 241 D N -0.119 120.267 120.400 -0.023 0.000 2.149 241 D HA -0.129 4.511 4.640 0.001 0.000 0.201 241 D C 0.602 176.886 176.300 -0.027 0.000 0.972 241 D CA 0.756 54.741 54.000 -0.024 0.000 0.835 241 D CB -0.377 40.406 40.800 -0.028 0.000 0.966 241 D HN 0.041 nan 8.370 nan 0.000 0.476 245 E N 1.756 121.950 120.200 -0.010 0.000 2.038 245 E HA -0.146 4.204 4.350 0.001 0.000 0.195 245 E C 1.846 178.443 176.600 -0.004 0.000 1.000 245 E CA 1.645 58.034 56.400 -0.018 0.000 0.803 245 E CB -0.120 29.558 29.700 -0.036 0.000 0.750 245 E HN 0.228 nan 8.360 nan 0.000 0.448 246 I N 0.874 121.445 120.570 0.001 0.000 2.118 246 I HA -0.333 3.838 4.170 0.001 0.000 0.241 246 I C 2.782 178.924 176.117 0.041 0.000 1.070 246 I CA 1.483 62.794 61.300 0.018 0.000 1.327 246 I CB -0.525 37.484 38.000 0.015 0.000 1.034 246 I HN 0.174 nan 8.210 nan 0.000 0.405 247 T N 0.305 114.883 114.554 0.040 0.000 2.803 247 T HA -0.202 4.148 4.350 0.001 0.000 0.269 247 T C 1.848 176.585 174.700 0.062 0.000 1.052 247 T CA 1.607 63.740 62.100 0.055 0.000 1.136 247 T CB -0.066 68.830 68.868 0.046 0.000 0.864 247 T HN 0.300 nan 8.240 nan 0.000 0.467 248 K N 0.179 120.610 120.400 0.051 0.000 2.116 248 K HA 0.196 4.516 4.320 0.001 0.000 0.203 248 K C 2.353 179.015 176.600 0.102 0.000 1.052 248 K CA 0.989 57.314 56.287 0.062 0.000 0.952 248 K CB -0.057 32.465 32.500 0.036 0.000 0.729 248 K HN 0.272 nan 8.250 nan 0.000 0.446 249 A N 0.816 123.694 122.820 0.097 0.000 2.178 249 A HA 0.052 4.372 4.320 0.001 0.000 0.211 249 A C 1.109 178.868 177.584 0.292 0.000 1.157 249 A CA 0.095 52.245 52.037 0.189 0.000 0.780 249 A CB 0.103 19.108 19.000 0.008 0.000 0.828 249 A HN 0.129 nan 8.150 nan 0.000 0.476 250 S N 0.305 116.104 115.700 0.164 0.000 2.603 250 S HA 0.373 4.843 4.470 0.001 0.000 0.268 250 S C -0.441 174.212 174.600 0.088 0.000 1.317 250 S CA -0.241 58.028 58.200 0.116 0.000 1.012 250 S CB 0.369 63.608 63.200 0.064 0.000 0.926 250 S HN 0.416 nan 8.310 nan 0.000 0.539 251 E N 0.441 120.649 120.200 0.014 0.000 2.292 251 E HA 0.498 4.849 4.350 0.001 0.000 0.272 251 E C 0.548 177.106 176.600 -0.070 0.000 0.881 251 E CA 0.160 56.550 56.400 -0.016 0.000 0.754 251 E CB 1.370 31.041 29.700 -0.047 0.000 1.201 251 E HN 0.894 nan 8.360 nan 0.000 0.425 252 G N 2.821 111.613 108.800 -0.013 0.000 3.400 252 G HA2 -0.265 3.696 3.960 0.001 0.000 0.209 252 G HA3 -0.265 3.696 3.960 0.001 0.000 0.209 252 G C -0.189 174.805 174.900 0.155 0.000 1.411 252 G CA 0.356 45.467 45.100 0.019 0.000 0.917 252 G HN 0.655 nan 8.290 nan 0.000 0.570 253 F N -1.666 118.313 119.950 0.049 0.000 2.807 253 F HA 0.710 5.238 4.527 0.002 0.000 0.316 253 F C -0.948 174.895 175.800 0.072 0.000 1.162 253 F CA -1.391 56.637 58.000 0.046 0.000 0.910 253 F CB 0.995 40.010 39.000 0.025 0.000 1.314 253 F HN 0.452 nan 8.300 nan 0.000 0.454 254 V N 2.533 122.711 119.914 0.440 0.000 2.364 254 V HA 0.193 4.314 4.120 0.001 0.000 0.272 254 V C -1.024 175.368 176.094 0.497 0.000 1.036 254 V CA -0.505 61.981 62.300 0.310 0.000 0.880 254 V CB 0.755 32.694 31.823 0.194 0.000 0.991 254 V HN 0.703 nan 8.190 nan 0.000 0.460 255 Y N 6.261 126.732 120.300 0.284 0.000 2.585 255 Y HA 0.400 4.951 4.550 0.002 0.000 0.354 255 Y C -0.125 175.861 175.900 0.143 0.000 1.024 255 Y CA -1.235 57.064 58.100 0.332 0.000 1.321 255 Y CB 0.907 39.520 38.460 0.255 0.000 1.151 255 Y HN 0.577 nan 8.280 nan 0.000 0.525 256 L N 7.776 129.226 121.223 0.377 0.000 2.334 256 L HA 0.328 4.669 4.340 0.001 0.000 0.286 256 L C -0.749 176.261 176.870 0.234 0.000 1.108 256 L CA -0.198 54.777 54.840 0.225 0.000 0.875 256 L CB -0.109 42.022 42.059 0.119 0.000 1.246 256 L HN 0.348 nan 8.230 nan 0.000 0.439 257 V N 4.477 124.461 119.914 0.117 0.000 2.529 257 V HA -0.014 4.106 4.120 0.001 0.000 0.292 257 V C 1.537 177.558 176.094 -0.121 0.000 1.028 257 V CA 0.691 62.890 62.300 -0.168 0.000 1.074 257 V CB 0.953 32.413 31.823 -0.605 0.000 0.958 257 V HN 0.967 nan 8.190 nan 0.000 0.481 258 S N 3.761 119.435 115.700 -0.044 0.000 2.522 258 S HA 0.067 4.538 4.470 0.001 0.000 0.227 258 S C 0.365 174.963 174.600 -0.003 0.000 0.986 258 S CA 0.640 58.856 58.200 0.027 0.000 0.929 258 S CB -0.171 63.096 63.200 0.112 0.000 0.769 258 S HN 0.828 nan 8.310 nan 0.000 0.529 259 V N -1.995 117.874 119.914 -0.076 0.000 3.202 259 V HA 0.614 4.734 4.120 0.001 0.000 0.306 259 V C 0.051 176.092 176.094 -0.088 0.000 1.283 259 V CA -1.010 61.270 62.300 -0.034 0.000 1.065 259 V CB 1.235 33.093 31.823 0.057 0.000 1.079 259 V HN -0.061 nan 8.190 nan 0.000 0.448 260 N N 0.300 118.984 118.700 -0.027 0.000 2.388 260 N HA 0.203 4.944 4.740 0.001 0.000 0.176 260 N C 1.026 176.551 175.510 0.026 0.000 1.062 260 N CA 1.035 54.071 53.050 -0.024 0.000 0.895 260 N CB 0.415 38.898 38.487 -0.007 0.000 1.018 260 N HN 0.999 nan 8.380 nan 0.000 0.456 261 G N 0.936 109.776 108.800 0.067 0.000 2.447 261 G HA2 0.304 4.264 3.960 0.001 0.000 0.269 261 G HA3 0.304 4.264 3.960 0.001 0.000 0.269 261 G C 0.431 175.444 174.900 0.188 0.000 1.455 261 G CA 0.086 45.252 45.100 0.111 0.000 1.061 261 G HN 0.047 nan 8.290 nan 0.000 0.545 262 V N -2.734 117.300 119.914 0.200 0.000 3.302 262 V HA 0.735 4.855 4.120 0.001 0.000 0.316 262 V C 0.830 177.045 176.094 0.202 0.000 1.111 262 V CA -0.116 62.325 62.300 0.236 0.000 1.029 262 V CB 0.784 32.690 31.823 0.138 0.000 1.170 262 V HN 1.058 nan 8.190 nan 0.000 0.452 263 T N -1.117 113.410 114.554 -0.045 0.000 2.903 263 T HA 0.597 4.947 4.350 0.001 0.000 0.314 263 T C 0.311 174.947 174.700 -0.106 0.000 1.078 263 T CA 0.384 62.274 62.100 -0.350 0.000 1.114 263 T CB 0.397 68.939 68.868 -0.544 0.000 0.987 263 T HN 2.491 nan 8.240 nan 0.000 0.548 264 G N 2.408 111.158 108.800 -0.083 0.000 2.329 264 G HA2 0.364 4.324 3.960 0.001 0.000 0.308 264 G HA3 0.364 4.324 3.960 0.001 0.000 0.308 264 G C -2.600 172.315 174.900 0.025 0.000 1.587 264 G CA -0.521 44.572 45.100 -0.010 0.000 0.978 264 G HN 0.567 nan 8.290 nan 0.000 0.685 265 P HA -0.214 nan 4.420 nan 0.000 0.229 265 P C 0.482 177.826 177.300 0.072 0.000 0.791 265 P CA 1.684 64.821 63.100 0.063 0.000 1.091 265 P CB -0.107 31.627 31.700 0.055 0.000 0.715 266 R N -3.953 116.588 120.500 0.068 0.000 1.331 266 R HA -0.087 4.253 4.340 0.001 0.000 0.415 266 R C 0.682 177.030 176.300 0.081 0.000 1.317 266 R CA 0.109 56.244 56.100 0.058 0.000 1.070 266 R CB -1.546 28.777 30.300 0.038 0.000 3.226 266 R HN 0.389 nan 8.270 nan 0.000 0.497 267 A N 2.925 125.806 122.820 0.101 0.000 2.015 267 A HA -0.034 4.286 4.320 0.001 0.000 0.219 267 A C 0.629 178.346 177.584 0.222 0.000 1.163 267 A CA 1.051 53.188 52.037 0.167 0.000 0.646 267 A CB 0.071 19.139 19.000 0.113 0.000 0.806 267 A HN 0.605 nan 8.150 nan 0.000 0.448 268 N N -0.915 117.835 118.700 0.082 0.000 2.240 268 N HA 0.406 5.146 4.740 0.001 0.000 0.302 268 N C -1.338 174.119 175.510 -0.088 0.000 1.106 268 N CA -0.398 52.682 53.050 0.052 0.000 0.778 268 N CB 2.257 40.793 38.487 0.083 0.000 1.431 268 N HN -0.099 nan 8.380 nan 0.000 0.479 269 V N 2.365 122.211 119.914 -0.112 0.000 2.508 269 V HA 0.013 4.133 4.120 0.001 0.000 0.281 269 V C 0.828 176.981 176.094 0.098 0.000 1.041 269 V CA -0.576 61.691 62.300 -0.055 0.000 1.016 269 V CB 0.413 32.230 31.823 -0.010 0.000 0.984 269 V HN 0.615 nan 8.190 nan 0.000 0.478 270 N N 7.312 126.062 118.700 0.083 0.000 2.293 270 N HA -0.005 4.735 4.740 0.001 0.000 0.253 270 N C -1.639 173.940 175.510 0.116 0.000 1.248 270 N CA -1.003 52.097 53.050 0.084 0.000 0.845 270 N CB 1.188 39.710 38.487 0.059 0.000 1.073 270 N HN 0.290 nan 8.380 nan 0.000 0.464 271 P HA -0.023 nan 4.420 nan 0.000 0.222 271 P C 1.079 178.320 177.300 -0.098 0.000 1.153 271 P CA 0.752 63.862 63.100 0.017 0.000 0.798 271 P CB 0.221 31.930 31.700 0.015 0.000 0.796 272 R N 0.473 120.940 120.500 -0.055 0.000 2.127 272 R HA -0.105 4.236 4.340 0.001 0.000 0.238 272 R C 2.001 178.234 176.300 -0.110 0.000 1.134 272 R CA 1.178 57.230 56.100 -0.081 0.000 0.975 272 R CB -1.708 28.566 30.300 -0.042 0.000 0.865 272 R HN 0.021 nan 8.270 nan 0.000 0.447 273 V N 0.765 120.641 119.914 -0.063 0.000 2.380 273 V HA -0.301 3.819 4.120 0.001 0.000 0.251 273 V C 2.058 178.051 176.094 -0.168 0.000 1.063 273 V CA 2.574 64.856 62.300 -0.030 0.000 1.055 273 V CB -0.437 31.470 31.823 0.139 0.000 0.657 273 V HN 0.645 nan 8.190 nan 0.000 0.455 274 E N -0.305 119.574 120.200 -0.535 0.000 2.035 274 E HA -0.291 4.059 4.350 0.001 0.000 0.204 274 E C 2.344 178.681 176.600 -0.438 0.000 1.025 274 E CA 2.074 57.925 56.400 -0.916 0.000 0.835 274 E CB -0.494 28.362 29.700 -1.407 0.000 0.764 274 E HN 0.663 nan 8.360 nan 0.000 0.457 275 S N -0.566 114.941 115.700 -0.321 0.000 2.406 275 S HA -0.103 4.368 4.470 0.001 0.000 0.228 275 S C 1.898 176.428 174.600 -0.118 0.000 1.020 275 S CA 0.665 58.752 58.200 -0.189 0.000 0.965 275 S CB -0.235 62.874 63.200 -0.151 0.000 0.798 275 S HN 0.313 nan 8.310 nan 0.000 0.488 276 L N 1.862 123.023 121.223 -0.104 0.000 2.046 276 L HA 0.107 4.448 4.340 0.001 0.000 0.208 276 L C 1.975 178.828 176.870 -0.029 0.000 1.077 276 L CA 1.537 56.345 54.840 -0.053 0.000 0.747 276 L CB -0.816 41.220 42.059 -0.038 0.000 0.896 276 L HN 0.393 nan 8.230 nan 0.000 0.432 277 I N -0.980 119.575 120.570 -0.025 0.000 2.099 277 I HA -0.373 3.797 4.170 0.001 0.000 0.239 277 I C 2.505 178.623 176.117 0.002 0.000 1.066 277 I CA 1.168 62.475 61.300 0.012 0.000 1.324 277 I CB -0.337 37.691 38.000 0.047 0.000 1.037 277 I HN 0.288 nan 8.210 nan 0.000 0.401 278 Q N 0.868 120.654 119.800 -0.023 0.000 2.062 278 Q HA -0.263 4.078 4.340 0.001 0.000 0.209 278 Q C 2.021 178.012 176.000 -0.015 0.000 0.996 278 Q CA 1.862 57.652 55.803 -0.021 0.000 0.859 278 Q CB -0.508 28.202 28.738 -0.047 0.000 0.920 278 Q HN 0.518 nan 8.270 nan 0.000 0.415 279 E N -0.645 119.540 120.200 -0.024 0.000 2.130 279 E HA -0.161 4.189 4.350 0.001 0.000 0.196 279 E C 1.940 178.538 176.600 -0.003 0.000 0.998 279 E CA 1.425 57.814 56.400 -0.017 0.000 0.806 279 E CB -0.085 29.601 29.700 -0.024 0.000 0.738 279 E HN 0.146 nan 8.360 nan 0.000 0.459 280 V N 1.404 121.321 119.914 0.005 0.000 2.323 280 V HA -0.195 3.925 4.120 0.001 0.000 0.244 280 V C 1.989 178.097 176.094 0.024 0.000 1.041 280 V CA 1.514 63.825 62.300 0.019 0.000 1.025 280 V CB -0.333 31.510 31.823 0.033 0.000 0.656 280 V HN 0.153 nan 8.190 nan 0.000 0.451 281 K N 0.229 120.643 120.400 0.024 0.000 2.515 281 K HA -0.163 4.158 4.320 0.001 0.000 0.196 281 K C 2.076 178.688 176.600 0.019 0.000 1.038 281 K CA 0.757 57.059 56.287 0.026 0.000 0.967 281 K CB -0.091 32.424 32.500 0.026 0.000 0.780 281 K HN 0.398 nan 8.250 nan 0.000 0.483 282 K N 1.283 121.690 120.400 0.012 0.000 2.243 282 K HA -0.056 4.264 4.320 0.001 0.000 0.201 282 K C 1.524 178.129 176.600 0.009 0.000 1.051 282 K CA 0.897 57.188 56.287 0.007 0.000 0.970 282 K CB 0.461 32.960 32.500 -0.000 0.000 0.755 282 K HN 0.073 nan 8.250 nan 0.000 0.465 283 V N -2.308 117.613 119.914 0.012 0.000 3.427 283 V HA 0.270 4.390 4.120 0.001 0.000 0.305 283 V C 0.072 176.178 176.094 0.020 0.000 1.412 283 V CA -0.225 62.083 62.300 0.013 0.000 1.086 283 V CB 0.543 32.371 31.823 0.009 0.000 0.964 283 V HN 0.128 nan 8.190 nan 0.000 0.439 284 T N 0.059 114.629 114.554 0.026 0.000 2.932 284 T HA 0.396 4.746 4.350 0.001 0.000 0.318 284 T C -0.337 174.386 174.700 0.037 0.000 1.265 284 T CA -0.363 61.758 62.100 0.035 0.000 1.036 284 T CB 1.916 70.811 68.868 0.044 0.000 1.209 284 T HN 0.162 nan 8.240 nan 0.000 0.484 285 N N 1.930 120.653 118.700 0.040 0.000 2.236 285 N HA 0.113 4.853 4.740 0.001 0.000 0.196 285 N C -0.027 175.512 175.510 0.049 0.000 1.114 285 N CA -0.090 52.983 53.050 0.039 0.000 0.859 285 N CB 0.438 38.945 38.487 0.034 0.000 0.982 285 N HN 0.432 nan 8.380 nan 0.000 0.493 286 K N 1.781 122.217 120.400 0.060 0.000 2.319 286 K HA 0.210 4.530 4.320 0.001 0.000 0.265 286 K C -2.308 174.345 176.600 0.089 0.000 1.000 286 K CA -1.375 54.960 56.287 0.079 0.000 0.943 286 K CB -0.120 32.435 32.500 0.091 0.000 0.950 286 K HN -0.064 nan 8.250 nan 0.000 0.485 287 P HA 0.047 nan 4.420 nan 0.000 0.268 287 P C -0.807 176.568 177.300 0.125 0.000 1.204 287 P CA -0.152 63.008 63.100 0.100 0.000 0.768 287 P CB 0.551 32.323 31.700 0.119 0.000 0.842 288 V N 2.989 122.942 119.914 0.065 0.000 2.350 288 V HA 0.627 4.748 4.120 0.001 0.000 0.285 288 V C 0.171 176.255 176.094 -0.017 0.000 1.014 288 V CA -0.652 61.690 62.300 0.070 0.000 0.831 288 V CB 1.112 32.973 31.823 0.063 0.000 1.000 288 V HN 0.625 nan 8.190 nan 0.000 0.433 289 A N 4.936 127.718 122.820 -0.062 0.000 2.330 289 A HA 0.882 5.202 4.320 0.001 0.000 0.327 289 A C -0.605 176.878 177.584 -0.168 0.000 1.155 289 A CA -0.563 51.320 52.037 -0.257 0.000 0.803 289 A CB 1.546 20.087 19.000 -0.766 0.000 1.208 289 A HN 0.625 nan 8.150 nan 0.000 0.477 290 V N 1.576 121.406 119.914 -0.140 0.000 2.472 290 V HA 0.768 4.889 4.120 0.001 0.000 0.290 290 V C 0.812 176.857 176.094 -0.083 0.000 1.037 290 V CA 0.270 62.541 62.300 -0.047 0.000 0.908 290 V CB 1.339 33.183 31.823 0.035 0.000 0.985 290 V HN 1.228 nan 8.190 nan 0.000 0.454 291 G N 1.817 110.662 108.800 0.074 0.000 2.694 291 G HA2 0.756 4.716 3.960 0.001 0.000 0.290 291 G HA3 0.756 4.716 3.960 0.001 0.000 0.290 291 G C -1.421 173.844 174.900 0.608 0.000 1.386 291 G CA -0.762 44.498 45.100 0.267 0.000 0.872 291 G HN 0.502 nan 8.290 nan 0.000 0.475 292 F N -1.010 119.023 119.950 0.138 0.000 2.157 292 F HA 0.177 4.704 4.527 0.000 0.000 0.523 292 F C 1.348 177.181 175.800 0.056 0.000 1.292 292 F CA 1.283 59.340 58.000 0.096 0.000 1.678 292 F CB -0.905 38.153 39.000 0.096 0.000 2.692 292 F HN 2.130 nan 8.300 nan 0.000 0.722 293 G N 2.170 111.062 108.800 0.154 0.000 4.165 293 G HA2 -0.307 3.653 3.960 0.001 0.000 0.211 293 G HA3 -0.307 3.653 3.960 0.001 0.000 0.211 293 G C 0.301 175.241 174.900 0.067 0.000 1.469 293 G CA -0.304 44.845 45.100 0.081 0.000 0.964 293 G HN 1.154 nan 8.290 nan 0.000 0.613 294 I N 2.661 123.275 120.570 0.073 0.000 3.352 294 I HA 0.078 4.248 4.170 0.001 0.000 0.344 294 I C 1.358 177.627 176.117 0.253 0.000 1.229 294 I CA 1.784 63.175 61.300 0.152 0.000 1.458 294 I CB 0.209 38.291 38.000 0.138 0.000 1.321 294 I HN 0.977 nan 8.210 nan 0.000 0.494 295 S N 4.024 119.975 115.700 0.417 0.000 2.857 295 S HA 0.263 4.733 4.470 0.001 0.000 0.238 295 S C -0.186 174.585 174.600 0.285 0.000 0.875 295 S CA -0.763 57.648 58.200 0.352 0.000 1.368 295 S CB 0.396 63.746 63.200 0.251 0.000 1.238 295 S HN 0.552 nan 8.310 nan 0.000 0.635 296 K N 0.738 121.217 120.400 0.133 0.000 2.536 296 K HA 0.499 4.820 4.320 0.001 0.000 0.269 296 K C -2.769 173.718 176.600 -0.189 0.000 0.965 296 K CA -1.886 54.300 56.287 -0.167 0.000 0.860 296 K CB 1.369 33.522 32.500 -0.579 0.000 1.423 296 K HN -0.242 nan 8.250 nan 0.000 0.438 297 P HA -0.144 nan 4.420 nan 0.000 0.215 297 P C 1.281 178.482 177.300 -0.164 0.000 1.157 297 P CA 1.999 64.994 63.100 -0.175 0.000 0.863 297 P CB 0.351 31.953 31.700 -0.164 0.000 0.787 298 E N -0.489 119.591 120.200 -0.200 0.000 2.267 298 E HA -0.285 4.066 4.350 0.001 0.000 0.197 298 E C 1.691 178.235 176.600 -0.093 0.000 0.998 298 E CA 1.708 58.011 56.400 -0.161 0.000 0.830 298 E CB -1.934 27.669 29.700 -0.162 0.000 0.751 298 E HN 0.557 nan 8.360 nan 0.000 0.491 299 H N -1.058 117.949 119.070 -0.105 0.000 2.333 299 H HA 0.031 4.587 4.556 0.000 0.000 0.302 299 H C 2.425 177.669 175.328 -0.141 0.000 1.075 299 H CA 0.933 56.915 56.048 -0.109 0.000 1.348 299 H CB 0.344 30.085 29.762 -0.034 0.000 1.393 299 H HN 0.310 nan 8.280 nan 0.000 0.509 300 V N 1.188 121.109 119.914 0.011 0.000 2.490 300 V HA -0.254 3.866 4.120 0.001 0.000 0.250 300 V C 2.677 178.701 176.094 -0.117 0.000 1.061 300 V CA 2.197 64.462 62.300 -0.059 0.000 1.064 300 V CB -0.719 31.046 31.823 -0.097 0.000 0.670 300 V HN 0.563 nan 8.190 nan 0.000 0.461 301 K N -0.306 120.011 120.400 -0.139 0.000 2.025 301 K HA -0.200 4.120 4.320 0.001 0.000 0.207 301 K C 2.249 178.704 176.600 -0.242 0.000 1.049 301 K CA 2.144 58.333 56.287 -0.163 0.000 0.933 301 K CB -1.288 31.122 32.500 -0.149 0.000 0.714 301 K HN 0.611 nan 8.250 nan 0.000 0.438 302 Q N 0.810 120.408 119.800 -0.335 0.000 2.020 302 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 302 Q C 2.339 177.826 176.000 -0.854 0.000 0.982 302 Q CA 1.758 57.149 55.803 -0.687 0.000 0.838 302 Q CB -0.696 27.579 28.738 -0.772 0.000 0.899 302 Q HN 0.708 nan 8.270 nan 0.000 0.423 303 I N 0.532 120.808 120.570 -0.490 0.000 2.423 303 I HA -0.211 3.959 4.170 0.001 0.000 0.254 303 I C 2.782 178.871 176.117 -0.047 0.000 1.151 303 I CA 0.929 62.131 61.300 -0.162 0.000 1.421 303 I CB -0.322 37.664 38.000 -0.024 0.000 1.079 303 I HN 0.496 nan 8.210 nan 0.000 0.431 304 A N 0.479 123.233 122.820 -0.109 0.000 1.874 304 A HA -0.174 4.146 4.320 0.001 0.000 0.214 304 A C 2.268 179.835 177.584 -0.028 0.000 1.189 304 A CA 0.974 52.980 52.037 -0.053 0.000 0.615 304 A CB -0.504 18.451 19.000 -0.074 0.000 0.830 304 A HN 0.413 nan 8.150 nan 0.000 0.443 305 Q N -1.249 118.494 119.800 -0.095 0.000 2.181 305 Q HA -0.212 4.128 4.340 0.001 0.000 0.205 305 Q C 1.627 177.704 176.000 0.128 0.000 0.980 305 Q CA 1.328 57.112 55.803 -0.031 0.000 0.862 305 Q CB -0.256 28.421 28.738 -0.102 0.000 0.905 305 Q HN 0.872 nan 8.270 nan 0.000 0.429 306 W N -0.211 121.087 121.300 -0.002 0.000 2.721 306 W HA 0.070 4.728 4.660 -0.003 0.000 0.245 306 W C 1.326 177.843 176.519 -0.004 0.000 1.276 306 W CA 1.369 58.714 57.345 -0.001 0.000 1.342 306 W CB -0.313 29.148 29.460 0.001 0.000 1.135 306 W HN 0.422 nan 8.180 nan 0.000 0.654 307 G N -1.453 107.461 108.800 0.190 0.000 2.192 307 G HA2 -0.047 3.914 3.960 0.001 0.000 0.193 307 G HA3 -0.047 3.914 3.960 0.001 0.000 0.193 307 G C 0.594 175.540 174.900 0.078 0.000 0.999 307 G CA -0.285 44.880 45.100 0.109 0.000 0.659 307 G HN 0.411 nan 8.290 nan 0.000 0.503 308 A N 0.302 123.175 122.820 0.088 0.000 2.507 308 A HA 0.472 4.792 4.320 0.001 0.000 0.235 308 A C 1.035 178.622 177.584 0.005 0.000 1.070 308 A CA 1.107 53.170 52.037 0.044 0.000 0.768 308 A CB 0.243 19.266 19.000 0.038 0.000 1.011 308 A HN 0.234 nan 8.150 nan 0.000 0.502 309 D N 0.181 120.566 120.400 -0.025 0.000 2.369 309 D HA 0.297 4.937 4.640 0.001 0.000 0.211 309 D C 0.623 176.865 176.300 -0.096 0.000 1.077 309 D CA 1.325 55.299 54.000 -0.044 0.000 0.842 309 D CB 0.621 41.402 40.800 -0.033 0.000 0.947 309 D HN 0.773 nan 8.370 nan 0.000 0.509 310 G N 0.318 109.043 108.800 -0.125 0.000 2.579 310 G HA2 0.432 4.393 3.960 0.001 0.000 0.292 310 G HA3 0.432 4.393 3.960 0.001 0.000 0.292 310 G C -1.443 173.366 174.900 -0.152 0.000 1.484 310 G CA -0.626 44.370 45.100 -0.172 0.000 0.813 310 G HN -0.008 nan 8.290 nan 0.000 0.515 311 V N -1.178 118.678 119.914 -0.098 0.000 2.531 311 V HA 0.808 4.928 4.120 0.001 0.000 0.301 311 V C -0.309 175.764 176.094 -0.035 0.000 1.034 311 V CA -1.041 61.230 62.300 -0.048 0.000 0.865 311 V CB 1.341 33.176 31.823 0.020 0.000 0.995 311 V HN 0.716 nan 8.190 nan 0.000 0.424 312 I N 5.372 125.898 120.570 -0.073 0.000 2.377 312 I HA 0.580 4.750 4.170 0.001 0.000 0.293 312 I C -0.612 175.550 176.117 0.075 0.000 0.987 312 I CA -0.424 60.851 61.300 -0.042 0.000 1.185 312 I CB 1.758 39.652 38.000 -0.175 0.000 1.341 312 I HN 0.553 nan 8.210 nan 0.000 0.455 313 I N 5.018 125.670 120.570 0.136 0.000 2.468 313 I HA 0.419 4.589 4.170 0.001 0.000 0.285 313 I C 0.597 176.850 176.117 0.226 0.000 1.039 313 I CA -0.122 61.294 61.300 0.193 0.000 1.074 313 I CB 1.858 40.027 38.000 0.282 0.000 1.228 313 I HN 0.752 nan 8.210 nan 0.000 0.436 314 G N 2.408 111.316 108.800 0.179 0.000 2.613 314 G HA2 -0.004 3.956 3.960 0.001 0.000 0.218 314 G HA3 -0.004 3.956 3.960 0.001 0.000 0.218 314 G C 1.139 176.168 174.900 0.215 0.000 1.508 314 G CA 0.394 45.668 45.100 0.290 0.000 0.788 314 G HN 0.460 nan 8.290 nan 0.000 0.603 315 S N 1.308 117.061 115.700 0.089 0.000 2.381 315 S HA -0.091 4.379 4.470 0.001 0.000 0.230 315 S C 1.826 176.450 174.600 0.040 0.000 1.052 315 S CA 1.173 59.406 58.200 0.055 0.000 1.068 315 S CB -0.610 62.594 63.200 0.007 0.000 0.918 315 S HN 0.818 nan 8.310 nan 0.000 0.448 319 R N 0.558 121.025 120.500 -0.055 0.000 2.211 319 R HA -0.189 4.151 4.340 0.001 0.000 0.240 319 R C 1.891 178.128 176.300 -0.104 0.000 1.144 319 R CA 2.041 58.092 56.100 -0.081 0.000 0.992 319 R CB 0.111 30.345 30.300 -0.110 0.000 0.869 319 R HN 0.524 nan 8.270 nan 0.000 0.462 320 Q N 0.258 119.982 119.800 -0.127 0.000 2.178 320 Q HA -0.042 4.299 4.340 0.001 0.000 0.195 320 Q C 2.281 178.256 176.000 -0.041 0.000 0.960 320 Q CA 1.348 57.089 55.803 -0.103 0.000 0.843 320 Q CB -0.171 28.492 28.738 -0.125 0.000 0.927 320 Q HN 0.496 nan 8.270 nan 0.000 0.487 321 L N -2.059 119.149 121.223 -0.026 0.000 2.162 321 L HA 0.312 4.653 4.340 0.001 0.000 0.205 321 L C 1.960 178.819 176.870 -0.018 0.000 1.086 321 L CA 1.615 56.446 54.840 -0.014 0.000 0.778 321 L CB -0.786 41.268 42.059 -0.009 0.000 0.928 321 L HN 0.098 nan 8.230 nan 0.000 0.446 322 G N -0.022 108.765 108.800 -0.022 0.000 2.430 322 G HA2 -0.095 3.865 3.960 0.001 0.000 0.216 322 G HA3 -0.095 3.865 3.960 0.001 0.000 0.216 322 G C 1.240 176.131 174.900 -0.014 0.000 1.146 322 G CA 0.508 45.598 45.100 -0.018 0.000 0.793 322 G HN 0.564 nan 8.290 nan 0.000 0.537 323 E N 0.418 120.607 120.200 -0.019 0.000 2.474 323 E HA 0.386 4.736 4.350 0.001 0.000 0.195 323 E C 1.180 177.770 176.600 -0.016 0.000 1.039 323 E CA -0.296 56.095 56.400 -0.016 0.000 0.881 323 E CB 0.607 30.296 29.700 -0.019 0.000 0.970 323 E HN 0.355 nan 8.360 nan 0.000 0.486 324 A N 1.257 124.067 122.820 -0.016 0.000 2.448 324 A HA 0.315 4.636 4.320 0.001 0.000 0.239 324 A C 1.465 179.044 177.584 -0.009 0.000 1.080 324 A CA 0.529 52.558 52.037 -0.013 0.000 0.779 324 A CB 0.345 19.339 19.000 -0.010 0.000 1.026 324 A HN 0.262 nan 8.150 nan 0.000 0.499 325 A N 0.732 123.549 122.820 -0.007 0.000 2.178 325 A HA 0.335 4.655 4.320 0.001 0.000 0.218 325 A C 1.039 178.620 177.584 -0.004 0.000 1.157 325 A CA 1.613 53.647 52.037 -0.005 0.000 0.689 325 A CB -0.767 18.231 19.000 -0.003 0.000 0.787 325 A HN 2.251 nan 8.150 nan 0.000 0.465 326 S N -4.700 110.998 115.700 -0.004 0.000 2.586 326 S HA 0.440 4.910 4.470 0.001 0.000 0.277 326 S C -2.679 171.919 174.600 -0.004 0.000 1.131 326 S CA -0.580 57.617 58.200 -0.004 0.000 0.848 326 S CB 0.826 64.024 63.200 -0.002 0.000 1.091 326 S HN -0.127 nan 8.310 nan 0.000 0.453 327 P HA -0.230 nan 4.420 nan 0.000 0.219 327 P C 1.533 178.832 177.300 -0.002 0.000 1.161 327 P CA 2.058 65.155 63.100 -0.004 0.000 0.909 327 P CB -0.016 31.681 31.700 -0.004 0.000 0.793 328 K N -0.349 120.050 120.400 -0.001 0.000 1.988 328 K HA -0.248 4.073 4.320 0.001 0.000 0.221 328 K C 2.253 178.855 176.600 0.003 0.000 1.053 328 K CA 1.939 58.227 56.287 0.001 0.000 0.959 328 K CB -1.092 31.409 32.500 0.001 0.000 0.728 328 K HN -0.004 nan 8.250 nan 0.000 0.447 329 Q N -0.337 119.465 119.800 0.002 0.000 2.062 329 Q HA -0.159 4.182 4.340 0.001 0.000 0.209 329 Q C 2.231 178.234 176.000 0.005 0.000 0.996 329 Q CA 2.004 57.809 55.803 0.004 0.000 0.859 329 Q CB -1.145 27.594 28.738 0.001 0.000 0.920 329 Q HN 0.617 nan 8.270 nan 0.000 0.415 330 G N 1.369 110.170 108.800 0.001 0.000 2.513 330 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 330 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 330 G C 1.596 176.501 174.900 0.008 0.000 1.160 330 G CA 1.215 46.315 45.100 0.000 0.000 0.767 330 G HN 0.311 nan 8.290 nan 0.000 0.571 331 L N -0.152 121.076 121.223 0.008 0.000 2.093 331 L HA -0.038 4.302 4.340 0.001 0.000 0.208 331 L C 3.222 180.107 176.870 0.024 0.000 1.085 331 L CA 0.895 55.744 54.840 0.015 0.000 0.755 331 L CB -0.426 41.639 42.059 0.010 0.000 0.904 331 L HN 0.135 nan 8.230 nan 0.000 0.435 332 R N 0.597 121.109 120.500 0.020 0.000 2.082 332 R HA -0.156 4.184 4.340 0.001 0.000 0.234 332 R C 2.376 178.699 176.300 0.038 0.000 1.136 332 R CA 1.496 57.611 56.100 0.025 0.000 0.935 332 R CB -0.677 29.633 30.300 0.018 0.000 0.842 332 R HN 0.420 nan 8.270 nan 0.000 0.430 333 R N 0.760 121.280 120.500 0.034 0.000 2.096 333 R HA -0.167 4.174 4.340 0.001 0.000 0.240 333 R C 2.449 178.802 176.300 0.088 0.000 1.139 333 R CA 1.445 57.573 56.100 0.047 0.000 0.952 333 R CB -0.729 29.581 30.300 0.017 0.000 0.854 333 R HN 0.104 nan 8.270 nan 0.000 0.436 334 L N 1.557 122.826 121.223 0.077 0.000 2.012 334 L HA -0.207 4.134 4.340 0.001 0.000 0.210 334 L C 2.266 179.220 176.870 0.141 0.000 1.073 334 L CA 1.887 56.800 54.840 0.120 0.000 0.748 334 L CB -0.535 41.569 42.059 0.075 0.000 0.891 334 L HN 0.192 nan 8.230 nan 0.000 0.431 335 E N -0.939 119.315 120.200 0.091 0.000 2.058 335 E HA -0.279 4.071 4.350 0.001 0.000 0.194 335 E C 2.145 178.792 176.600 0.079 0.000 0.997 335 E CA 1.315 57.761 56.400 0.077 0.000 0.801 335 E CB -0.220 29.510 29.700 0.049 0.000 0.746 335 E HN 0.518 nan 8.360 nan 0.000 0.450 336 E N -0.192 120.057 120.200 0.082 0.000 2.110 336 E HA -0.211 4.139 4.350 0.001 0.000 0.193 336 E C 1.851 178.513 176.600 0.104 0.000 0.988 336 E CA 1.096 57.541 56.400 0.074 0.000 0.804 336 E CB -0.269 29.474 29.700 0.070 0.000 0.745 336 E HN 0.398 nan 8.360 nan 0.000 0.458 337 Y N 0.626 120.937 120.300 0.019 0.000 2.243 337 Y HA 0.006 4.557 4.550 0.002 0.000 0.293 337 Y C 2.219 178.141 175.900 0.037 0.000 1.124 337 Y CA 1.601 59.715 58.100 0.022 0.000 1.159 337 Y CB -0.583 37.899 38.460 0.037 0.000 1.008 337 Y HN 0.077 nan 8.280 nan 0.000 0.527 338 A N 0.700 123.588 122.820 0.115 0.000 1.865 338 A HA -0.256 4.064 4.320 0.001 0.000 0.217 338 A C 2.361 179.905 177.584 -0.066 0.000 1.191 338 A CA 2.083 54.195 52.037 0.126 0.000 0.623 338 A CB -0.907 18.254 19.000 0.268 0.000 0.826 338 A HN 0.521 nan 8.150 nan 0.000 0.444 339 R N -0.221 120.257 120.500 -0.036 0.000 2.105 339 R HA -0.051 4.290 4.340 0.001 0.000 0.239 339 R C 1.436 177.623 176.300 -0.188 0.000 1.135 339 R CA 1.012 57.059 56.100 -0.088 0.000 0.967 339 R CB -0.698 29.580 30.300 -0.036 0.000 0.861 339 R HN 0.518 nan 8.270 nan 0.000 0.442 343 N N 1.334 119.873 118.700 -0.268 0.000 2.309 343 N HA -0.003 4.738 4.740 0.001 0.000 0.182 343 N C 1.252 176.658 175.510 -0.173 0.000 1.018 343 N CA 1.286 54.229 53.050 -0.179 0.000 0.876 343 N CB -0.116 38.286 38.487 -0.142 0.000 0.972 343 N HN 0.385 nan 8.380 nan 0.000 0.434 344 A N 0.086 122.778 122.820 -0.213 0.000 2.248 344 A HA 0.068 4.388 4.320 0.001 0.000 0.210 344 A C 2.024 179.510 177.584 -0.163 0.000 1.174 344 A CA 0.507 52.435 52.037 -0.181 0.000 0.750 344 A CB -0.323 18.556 19.000 -0.201 0.000 0.780 344 A HN 0.186 nan 8.150 nan 0.000 0.478 345 L N -1.146 119.976 121.223 -0.168 0.000 2.349 345 L HA 0.160 4.500 4.340 0.001 0.000 0.200 345 L C -0.992 175.822 176.870 -0.094 0.000 1.064 345 L CA -0.254 54.509 54.840 -0.129 0.000 0.821 345 L CB -1.210 40.767 42.059 -0.136 0.000 1.027 345 L HN 0.169 nan 8.230 nan 0.000 0.476 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 346 P CB 0.000 31.660 31.700 -0.066 0.000 0.726