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 3hfu_1_C DATA FIRST_RESID 90 DATA SEQUENCE RGSLRIAVTP TFTSYFIGPL XADFYARYPS ITLQLQEXSQ EKIEDXLCRD DATA SEQUENCE ELDVGIAFAP VHSPELEAIP LLTESLALVV AQHHPLAVHE QVALSRLHDE DATA SEQUENCE KLVLLSAEFA TREQIDHYCE KAGLHPQVVI EANSISAVLE LIRRTSLSTL DATA SEQUENCE LPAAIATQHD GLKAISLAPP LLERTAVLLR RKNSWQTAAA KAFLHXALDK DATA SEQUENCE CAV 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 176.326 176.300 0.043 0.000 0.893 90 R CA 0.000 56.121 56.100 0.035 0.000 0.921 90 R CB 0.000 30.315 30.300 0.026 0.000 0.687 91 G N -0.313 108.512 108.800 0.042 0.000 2.975 91 G HA2 0.526 4.485 3.960 -0.000 0.000 0.159 91 G HA3 0.526 4.485 3.960 -0.000 0.000 0.159 91 G C 0.441 175.374 174.900 0.055 0.000 1.525 91 G CA 0.667 45.790 45.100 0.039 0.000 1.075 91 G HN 0.921 nan 8.290 nan 0.000 0.574 92 S N -2.139 113.584 115.700 0.039 0.000 2.751 92 S HA 0.745 5.215 4.470 -0.000 0.000 0.310 92 S C -1.680 172.928 174.600 0.014 0.000 1.128 92 S CA -0.524 57.697 58.200 0.035 0.000 0.931 92 S CB 1.629 64.836 63.200 0.012 0.000 1.177 92 S HN 0.802 nan 8.310 nan 0.000 0.530 93 L N 2.070 123.280 121.223 -0.022 0.000 2.849 93 L HA 0.475 4.815 4.340 -0.000 0.000 0.256 93 L C -1.280 175.499 176.870 -0.152 0.000 0.951 93 L CA 0.012 54.788 54.840 -0.107 0.000 1.003 93 L CB 1.509 43.483 42.059 -0.142 0.000 1.408 93 L HN 0.793 nan 8.230 nan 0.000 0.463 94 R N 5.726 126.129 120.500 -0.162 0.000 2.221 94 R HA 0.740 5.080 4.340 -0.000 0.000 0.327 94 R C -0.739 175.423 176.300 -0.230 0.000 1.033 94 R CA -0.619 55.388 56.100 -0.156 0.000 0.887 94 R CB 1.281 31.516 30.300 -0.109 0.000 1.057 94 R HN 0.365 nan 8.270 nan 0.000 0.455 95 I N 1.779 122.212 120.570 -0.227 0.000 2.569 95 I HA 0.571 4.741 4.170 -0.000 0.000 0.296 95 I C -0.142 175.881 176.117 -0.156 0.000 1.028 95 I CA -0.916 60.225 61.300 -0.266 0.000 1.082 95 I CB 1.811 39.616 38.000 -0.326 0.000 1.264 95 I HN 0.681 nan 8.210 nan 0.000 0.429 96 A N 5.759 128.489 122.820 -0.149 0.000 2.422 96 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 96 A C -0.888 176.629 177.584 -0.111 0.000 1.041 96 A CA -0.502 51.475 52.037 -0.100 0.000 0.708 96 A CB 1.984 20.931 19.000 -0.089 0.000 1.257 96 A HN 0.647 nan 8.150 nan 0.000 0.414 97 V N -0.863 119.012 119.914 -0.065 0.000 3.159 97 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 97 V C 0.040 176.153 176.094 0.033 0.000 1.190 97 V CA -0.358 61.895 62.300 -0.078 0.000 1.037 97 V CB 1.253 33.055 31.823 -0.036 0.000 1.060 97 V HN 1.280 nan 8.190 nan 0.000 0.437 98 T N -0.430 114.187 114.554 0.105 0.000 2.899 98 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 98 T C -1.700 173.163 174.700 0.271 0.000 1.033 98 T CA -0.999 61.220 62.100 0.198 0.000 1.084 98 T CB 0.840 69.856 68.868 0.245 0.000 0.979 98 T HN 0.622 nan 8.240 nan 0.000 0.532 99 P HA -0.288 nan 4.420 nan 0.000 0.222 99 P C 1.985 179.405 177.300 0.200 0.000 1.159 99 P CA 2.356 65.620 63.100 0.273 0.000 0.920 99 P CB -0.392 31.588 31.700 0.467 0.000 0.793 100 T N -4.304 110.340 114.554 0.149 0.000 2.881 100 T HA -0.170 4.179 4.350 -0.000 0.000 0.270 100 T C 1.540 176.151 174.700 -0.149 0.000 1.068 100 T CA 1.134 63.247 62.100 0.022 0.000 1.131 100 T CB -1.473 67.389 68.868 -0.010 0.000 0.871 100 T HN 0.010 nan 8.240 nan 0.000 0.479 101 F N 2.060 121.965 119.950 -0.076 0.000 2.407 101 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 101 F C 2.796 178.502 175.800 -0.157 0.000 1.097 101 F CA 0.922 58.749 58.000 -0.289 0.000 1.422 101 F CB -0.866 37.992 39.000 -0.236 0.000 1.067 101 F HN 0.157 nan 8.300 nan 0.000 0.539 102 T N -1.513 113.118 114.554 0.130 0.000 2.867 102 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 102 T C 1.850 176.612 174.700 0.102 0.000 1.057 102 T CA 1.520 63.690 62.100 0.117 0.000 1.136 102 T CB -0.307 68.635 68.868 0.123 0.000 0.874 102 T HN 0.122 nan 8.240 nan 0.000 0.466 103 S N 0.527 116.296 115.700 0.116 0.000 2.650 103 S HA 0.153 4.623 4.470 -0.000 0.000 0.219 103 S C 0.890 175.664 174.600 0.290 0.000 0.960 103 S CA 0.011 58.327 58.200 0.192 0.000 0.925 103 S CB -0.219 63.110 63.200 0.216 0.000 0.775 103 S HN 0.888 nan 8.310 nan 0.000 0.525 104 Y N -3.880 116.503 120.300 0.139 0.000 2.540 104 Y HA 0.356 4.905 4.550 -0.000 0.000 0.306 104 Y C 0.947 176.954 175.900 0.178 0.000 0.952 104 Y CA -0.827 57.346 58.100 0.122 0.000 0.928 104 Y CB -0.332 38.192 38.460 0.107 0.000 1.411 104 Y HN 0.067 nan 8.280 nan 0.000 0.578 105 F N 1.235 120.943 119.950 -0.403 0.000 2.138 105 F HA 0.149 4.675 4.527 -0.001 0.000 0.283 105 F C 2.099 177.888 175.800 -0.018 0.000 1.100 105 F CA 1.492 59.390 58.000 -0.169 0.000 1.189 105 F CB -0.472 38.383 39.000 -0.242 0.000 1.060 105 F HN 0.022 nan 8.300 nan 0.000 0.492 106 I N 1.123 121.788 120.570 0.158 0.000 2.248 106 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 106 I C 2.433 178.560 176.117 0.017 0.000 1.107 106 I CA 1.772 63.135 61.300 0.105 0.000 1.373 106 I CB -1.317 36.797 38.000 0.189 0.000 1.055 106 I HN 0.307 nan 8.210 nan 0.000 0.418 107 G N 0.562 109.374 108.800 0.020 0.000 2.511 107 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 107 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 107 G C -0.250 174.643 174.900 -0.012 0.000 1.218 107 G CA 1.042 46.153 45.100 0.018 0.000 0.788 107 G HN 0.321 nan 8.290 nan 0.000 0.560 108 P HA 0.013 nan 4.420 nan 0.000 0.216 108 P C 1.095 178.337 177.300 -0.097 0.000 1.150 108 P CA 0.318 63.377 63.100 -0.067 0.000 0.837 108 P CB -0.014 31.636 31.700 -0.084 0.000 0.786 112 D N -0.432 120.015 120.400 0.077 0.000 2.097 112 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 112 D C 1.522 177.842 176.300 0.033 0.000 0.984 112 D CA 1.933 55.946 54.000 0.022 0.000 0.826 112 D CB -0.185 40.602 40.800 -0.022 0.000 0.973 112 D HN 0.390 nan 8.370 nan 0.000 0.460 113 F N -0.173 119.772 119.950 -0.008 0.000 2.095 113 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 113 F C 2.100 177.945 175.800 0.075 0.000 1.104 113 F CA 1.326 59.360 58.000 0.056 0.000 1.232 113 F CB -0.435 38.657 39.000 0.154 0.000 0.987 113 F HN 0.041 nan 8.300 nan 0.000 0.475 114 Y N 0.618 121.038 120.300 0.200 0.000 2.181 114 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 114 Y C 2.320 178.190 175.900 -0.051 0.000 1.146 114 Y CA 1.616 59.779 58.100 0.105 0.000 1.164 114 Y CB -0.909 37.625 38.460 0.122 0.000 0.982 114 Y HN 0.067 nan 8.280 nan 0.000 0.515 115 A N 0.065 122.828 122.820 -0.096 0.000 1.972 115 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 115 A C 2.283 179.639 177.584 -0.380 0.000 1.169 115 A CA 1.713 53.630 52.037 -0.200 0.000 0.635 115 A CB -0.643 18.320 19.000 -0.062 0.000 0.810 115 A HN 0.527 nan 8.150 nan 0.000 0.446 116 R N -2.264 117.926 120.500 -0.516 0.000 2.075 116 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 116 R C -0.320 175.267 176.300 -1.189 0.000 1.114 116 R CA 1.024 56.596 56.100 -0.880 0.000 0.972 116 R CB 0.006 29.655 30.300 -1.085 0.000 0.869 116 R HN 0.512 nan 8.270 nan 0.000 0.437 117 Y N -0.171 119.825 120.300 -0.506 0.000 2.470 117 Y HA 0.318 4.868 4.550 -0.000 0.000 0.352 117 Y C -1.930 173.726 175.900 -0.408 0.000 0.967 117 Y CA -2.900 54.929 58.100 -0.451 0.000 1.121 117 Y CB 1.248 39.352 38.460 -0.592 0.000 1.149 117 Y HN 0.097 nan 8.280 nan 0.000 0.641 118 P HA -0.215 nan 4.420 nan 0.000 0.221 118 P C 1.329 178.523 177.300 -0.177 0.000 1.141 118 P CA 1.822 64.547 63.100 -0.624 0.000 0.794 118 P CB 0.244 31.622 31.700 -0.538 0.000 0.764 119 S N -1.565 114.101 115.700 -0.057 0.000 2.489 119 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 119 S C 1.109 175.757 174.600 0.080 0.000 0.995 119 S CA 0.073 58.288 58.200 0.024 0.000 0.934 119 S CB -0.600 62.611 63.200 0.019 0.000 0.771 119 S HN -0.062 nan 8.310 nan 0.000 0.522 120 I N 4.338 124.982 120.570 0.123 0.000 2.352 120 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 120 I C 0.542 176.804 176.117 0.242 0.000 1.036 120 I CA -0.116 61.301 61.300 0.195 0.000 1.336 120 I CB 0.358 38.549 38.000 0.319 0.000 1.407 120 I HN 0.247 nan 8.210 nan 0.000 0.497 121 T N 6.101 120.760 114.554 0.175 0.000 2.832 121 T HA 0.640 4.989 4.350 -0.000 0.000 0.296 121 T C -0.121 174.661 174.700 0.136 0.000 0.968 121 T CA -0.707 61.489 62.100 0.160 0.000 1.107 121 T CB 0.859 69.787 68.868 0.100 0.000 0.916 121 T HN 0.342 nan 8.240 nan 0.000 0.517 122 L N 2.182 123.488 121.223 0.138 0.000 2.331 122 L HA 0.648 4.987 4.340 -0.000 0.000 0.275 122 L C -0.025 176.860 176.870 0.026 0.000 1.022 122 L CA -1.140 53.749 54.840 0.081 0.000 0.812 122 L CB 1.659 43.797 42.059 0.132 0.000 1.257 122 L HN 0.649 nan 8.230 nan 0.000 0.435 123 Q N 3.111 122.899 119.800 -0.019 0.000 2.320 123 Q HA 0.495 4.835 4.340 -0.000 0.000 0.268 123 Q C -1.836 174.132 176.000 -0.052 0.000 1.023 123 Q CA -0.381 55.403 55.803 -0.031 0.000 0.744 123 Q CB 1.693 30.407 28.738 -0.040 0.000 1.246 123 Q HN 0.520 nan 8.270 nan 0.000 0.462 124 L N 4.157 125.363 121.223 -0.029 0.000 2.333 124 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 124 L C -1.555 175.305 176.870 -0.015 0.000 1.004 124 L CA -0.216 54.609 54.840 -0.026 0.000 0.820 124 L CB 1.676 43.737 42.059 0.004 0.000 1.247 124 L HN 0.907 nan 8.230 nan 0.000 0.416 125 Q N 3.863 123.650 119.800 -0.022 0.000 2.305 125 Q HA 0.382 4.722 4.340 -0.000 0.000 0.271 125 Q C -0.980 175.019 176.000 -0.001 0.000 1.046 125 Q CA -0.661 55.136 55.803 -0.010 0.000 0.798 125 Q CB 3.046 31.771 28.738 -0.023 0.000 1.286 125 Q HN 0.717 nan 8.270 nan 0.000 0.435 129 Q N 0.458 120.291 119.800 0.055 0.000 2.170 129 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 129 Q C 1.188 177.217 176.000 0.049 0.000 0.976 129 Q CA 2.346 58.178 55.803 0.048 0.000 0.858 129 Q CB -0.214 28.575 28.738 0.085 0.000 0.907 129 Q HN 0.785 nan 8.270 nan 0.000 0.433 130 E N 0.662 120.901 120.200 0.064 0.000 2.085 130 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 130 E C 1.773 178.386 176.600 0.023 0.000 0.994 130 E CA 1.547 57.983 56.400 0.060 0.000 0.801 130 E CB -0.007 29.717 29.700 0.040 0.000 0.743 130 E HN 0.356 nan 8.360 nan 0.000 0.453 131 K N 0.256 120.658 120.400 0.004 0.000 2.062 131 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 131 K C 2.237 178.825 176.600 -0.020 0.000 1.051 131 K CA 1.077 57.357 56.287 -0.012 0.000 0.941 131 K CB -0.203 32.284 32.500 -0.020 0.000 0.719 131 K HN 0.103 nan 8.250 nan 0.000 0.440 132 I N 1.766 122.322 120.570 -0.023 0.000 2.099 132 I HA -0.304 3.866 4.170 -0.000 0.000 0.239 132 I C 2.338 178.431 176.117 -0.040 0.000 1.066 132 I CA 1.524 62.798 61.300 -0.043 0.000 1.324 132 I CB -0.497 37.467 38.000 -0.060 0.000 1.037 132 I HN 0.243 nan 8.210 nan 0.000 0.401 133 E N 0.694 120.880 120.200 -0.023 0.000 2.065 133 E HA -0.260 4.089 4.350 -0.000 0.000 0.201 133 E C 0.893 177.483 176.600 -0.016 0.000 1.016 133 E CA 1.351 57.741 56.400 -0.016 0.000 0.818 133 E CB -0.414 29.297 29.700 0.018 0.000 0.749 133 E HN 0.497 nan 8.360 nan 0.000 0.453 137 C N 1.043 120.316 119.300 -0.044 0.000 2.425 137 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 137 C C 2.214 177.176 174.990 -0.046 0.000 1.280 137 C CA 0.925 59.917 59.018 -0.043 0.000 1.744 137 C CB -1.058 26.663 27.740 -0.032 0.000 1.989 137 C HN 0.324 nan 8.230 nan 0.000 0.491 138 R N 0.700 121.174 120.500 -0.043 0.000 2.391 138 R HA 0.060 4.400 4.340 -0.000 0.000 0.249 138 R C -0.146 176.125 176.300 -0.047 0.000 0.957 138 R CA 0.157 56.232 56.100 -0.042 0.000 1.093 138 R CB -0.305 29.973 30.300 -0.036 0.000 1.156 138 R HN 0.448 nan 8.270 nan 0.000 0.526 139 D N 1.011 121.379 120.400 -0.054 0.000 2.837 139 D HA -0.192 4.448 4.640 -0.000 0.000 0.230 139 D C 0.120 176.389 176.300 -0.053 0.000 1.152 139 D CA 1.141 55.107 54.000 -0.057 0.000 0.736 139 D CB -0.608 40.158 40.800 -0.057 0.000 1.084 139 D HN 0.523 nan 8.370 nan 0.000 0.429 140 E N -0.628 119.541 120.200 -0.052 0.000 2.474 140 E HA 0.170 4.519 4.350 -0.000 0.000 0.194 140 E C 0.739 177.303 176.600 -0.060 0.000 1.041 140 E CA 0.446 56.816 56.400 -0.050 0.000 0.874 140 E CB 0.701 30.375 29.700 -0.043 0.000 0.914 140 E HN 0.329 nan 8.360 nan 0.000 0.498 141 L N 0.041 121.221 121.223 -0.072 0.000 2.409 141 L HA 0.288 4.627 4.340 -0.000 0.000 0.262 141 L C 0.203 177.009 176.870 -0.105 0.000 0.992 141 L CA -0.692 54.092 54.840 -0.094 0.000 0.817 141 L CB 2.170 44.171 42.059 -0.097 0.000 1.350 141 L HN -0.151 nan 8.230 nan 0.000 0.411 142 D N 0.252 120.569 120.400 -0.138 0.000 2.259 142 D HA 0.140 4.780 4.640 -0.000 0.000 0.216 142 D C -0.000 176.198 176.300 -0.169 0.000 0.961 142 D CA 1.222 55.135 54.000 -0.145 0.000 0.878 142 D CB 1.262 41.959 40.800 -0.171 0.000 1.009 142 D HN 0.101 nan 8.370 nan 0.000 0.490 143 V N -0.372 119.405 119.914 -0.229 0.000 2.971 143 V HA 0.693 4.812 4.120 -0.000 0.000 0.309 143 V C 0.086 176.052 176.094 -0.213 0.000 1.130 143 V CA -0.947 61.215 62.300 -0.230 0.000 0.964 143 V CB 2.293 33.907 31.823 -0.349 0.000 1.029 143 V HN 0.119 nan 8.190 nan 0.000 0.427 144 G N 1.929 110.624 108.800 -0.175 0.000 2.574 144 G HA2 0.850 4.810 3.960 -0.000 0.000 0.299 144 G HA3 0.850 4.810 3.960 -0.000 0.000 0.299 144 G C -1.661 173.096 174.900 -0.237 0.000 1.298 144 G CA -0.598 44.392 45.100 -0.185 0.000 0.952 144 G HN 0.584 nan 8.290 nan 0.000 0.477 145 I N 0.899 121.267 120.570 -0.337 0.000 2.534 145 I HA 0.612 4.782 4.170 -0.000 0.000 0.286 145 I C 0.178 175.875 176.117 -0.701 0.000 1.094 145 I CA -0.432 60.501 61.300 -0.612 0.000 1.055 145 I CB 1.835 39.307 38.000 -0.880 0.000 1.225 145 I HN 0.818 nan 8.210 nan 0.000 0.435 146 A N 5.509 127.944 122.820 -0.643 0.000 3.742 146 A HA 0.863 5.183 4.320 -0.000 0.000 0.282 146 A C -1.785 175.426 177.584 -0.622 0.000 1.117 146 A CA -0.407 51.313 52.037 -0.528 0.000 0.624 146 A CB 0.882 19.756 19.000 -0.210 0.000 1.548 146 A HN 0.416 nan 8.150 nan 0.000 0.723 147 F N -0.625 119.351 119.950 0.044 0.000 2.598 147 F HA 0.714 5.240 4.527 -0.001 0.000 0.327 147 F C 0.771 176.550 175.800 -0.035 0.000 1.057 147 F CA -0.306 57.715 58.000 0.034 0.000 0.957 147 F CB 1.919 40.956 39.000 0.061 0.000 1.278 147 F HN 0.710 nan 8.300 nan 0.000 0.484 148 A N 1.854 124.797 122.820 0.205 0.000 2.316 148 A HA 0.660 4.979 4.320 -0.000 0.000 0.284 148 A C -2.399 175.219 177.584 0.057 0.000 1.115 148 A CA -1.299 50.780 52.037 0.070 0.000 0.812 148 A CB -0.287 18.750 19.000 0.062 0.000 1.064 148 A HN 0.478 nan 8.150 nan 0.000 0.489 149 P HA 0.406 nan 4.420 nan 0.000 0.286 149 P C -0.796 176.362 177.300 -0.236 0.000 1.261 149 P CA -0.308 62.750 63.100 -0.069 0.000 0.821 149 P CB 1.217 32.902 31.700 -0.025 0.000 1.013 150 V N 3.861 123.666 119.914 -0.181 0.000 2.546 150 V HA 0.067 4.187 4.120 -0.000 0.000 0.284 150 V C 1.695 177.665 176.094 -0.205 0.000 1.050 150 V CA -0.184 61.981 62.300 -0.225 0.000 0.981 150 V CB 0.298 32.062 31.823 -0.098 0.000 0.990 150 V HN 0.635 nan 8.190 nan 0.000 0.474 151 H N 1.107 120.184 119.070 0.012 0.000 2.399 151 H HA 0.074 4.630 4.556 -0.000 0.000 0.300 151 H C 1.529 176.857 175.328 -0.000 0.000 1.048 151 H CA 0.795 56.847 56.048 0.007 0.000 1.370 151 H CB 0.297 30.063 29.762 0.006 0.000 1.428 151 H HN 0.585 nan 8.280 nan 0.000 0.534 152 S N 3.654 119.415 115.700 0.103 0.000 2.510 152 S HA 0.050 4.520 4.470 -0.000 0.000 0.279 152 S C -1.269 173.344 174.600 0.022 0.000 1.284 152 S CA -1.314 56.915 58.200 0.049 0.000 1.059 152 S CB 0.982 64.196 63.200 0.025 0.000 0.901 152 S HN 0.134 nan 8.310 nan 0.000 0.491 153 P HA 0.062 nan 4.420 nan 0.000 0.236 153 P C 0.227 177.525 177.300 -0.003 0.000 1.177 153 P CA 0.557 63.662 63.100 0.009 0.000 0.773 153 P CB 0.167 31.873 31.700 0.010 0.000 0.878 154 E N -0.426 119.768 120.200 -0.010 0.000 2.489 154 E HA 0.130 4.479 4.350 -0.000 0.000 0.193 154 E C 0.579 177.164 176.600 -0.027 0.000 1.057 154 E CA 0.193 56.579 56.400 -0.023 0.000 0.866 154 E CB -0.223 29.458 29.700 -0.032 0.000 0.916 154 E HN 0.320 nan 8.360 nan 0.000 0.500 155 L N 0.772 121.982 121.223 -0.020 0.000 2.334 155 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 155 L C 0.250 177.109 176.870 -0.017 0.000 1.036 155 L CA -0.718 54.107 54.840 -0.025 0.000 0.807 155 L CB 1.599 43.639 42.059 -0.031 0.000 1.231 155 L HN -0.000 nan 8.230 nan 0.000 0.438 156 E N 1.287 121.479 120.200 -0.014 0.000 2.222 156 E HA 0.686 5.035 4.350 -0.000 0.000 0.272 156 E C -1.280 175.311 176.600 -0.016 0.000 0.982 156 E CA -0.765 55.633 56.400 -0.004 0.000 0.842 156 E CB 1.969 31.677 29.700 0.015 0.000 1.144 156 E HN 0.674 nan 8.360 nan 0.000 0.397 157 A N 4.891 127.704 122.820 -0.012 0.000 2.357 157 A HA 0.431 4.751 4.320 -0.000 0.000 0.295 157 A C -1.174 176.405 177.584 -0.008 0.000 1.121 157 A CA -0.707 51.317 52.037 -0.023 0.000 0.742 157 A CB 0.582 19.565 19.000 -0.028 0.000 1.181 157 A HN 0.441 nan 8.150 nan 0.000 0.454 158 I N 3.358 123.922 120.570 -0.011 0.000 2.328 158 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 158 I C -2.491 173.624 176.117 -0.003 0.000 1.012 158 I CA -2.831 58.472 61.300 0.005 0.000 1.195 158 I CB 0.825 38.838 38.000 0.021 0.000 1.350 158 I HN 0.282 nan 8.210 nan 0.000 0.464 159 P HA -0.011 nan 4.420 nan 0.000 0.261 159 P C 0.442 177.753 177.300 0.019 0.000 1.183 159 P CA 0.250 63.361 63.100 0.018 0.000 0.761 159 P CB 0.920 32.639 31.700 0.030 0.000 0.785 160 L N 5.361 126.587 121.223 0.005 0.000 2.347 160 L HA 0.332 4.671 4.340 -0.000 0.000 0.196 160 L C 0.297 177.200 176.870 0.056 0.000 1.072 160 L CA 1.519 56.361 54.840 0.004 0.000 0.817 160 L CB -0.247 41.741 42.059 -0.118 0.000 1.029 160 L HN 0.350 nan 8.230 nan 0.000 0.478 161 L N -5.322 115.946 121.223 0.075 0.000 3.041 161 L HA 0.554 4.893 4.340 -0.000 0.000 0.278 161 L C -0.813 176.136 176.870 0.132 0.000 1.051 161 L CA -0.578 54.331 54.840 0.114 0.000 0.957 161 L CB 1.117 43.270 42.059 0.158 0.000 1.538 161 L HN -0.332 nan 8.230 nan 0.000 0.393 162 T N 0.637 115.260 114.554 0.114 0.000 2.809 162 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 162 T C -0.845 173.903 174.700 0.081 0.000 1.015 162 T CA -0.199 61.958 62.100 0.094 0.000 0.954 162 T CB 0.805 69.704 68.868 0.053 0.000 0.950 162 T HN 0.743 nan 8.240 nan 0.000 0.450 163 E N 3.106 123.364 120.200 0.097 0.000 2.134 163 E HA 0.454 4.803 4.350 -0.000 0.000 0.278 163 E C -0.590 175.981 176.600 -0.049 0.000 0.959 163 E CA -0.698 55.729 56.400 0.044 0.000 0.783 163 E CB 0.624 30.404 29.700 0.134 0.000 1.095 163 E HN 0.603 nan 8.360 nan 0.000 0.399 164 S N 4.704 120.363 115.700 -0.069 0.000 2.482 164 S HA 0.430 4.900 4.470 -0.000 0.000 0.303 164 S C 0.135 174.672 174.600 -0.104 0.000 1.091 164 S CA -0.973 57.170 58.200 -0.095 0.000 1.057 164 S CB 1.052 64.209 63.200 -0.073 0.000 1.031 164 S HN 0.545 nan 8.310 nan 0.000 0.485 165 L N 2.289 123.441 121.223 -0.119 0.000 2.456 165 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 165 L C 0.605 177.422 176.870 -0.088 0.000 1.189 165 L CA -0.041 54.735 54.840 -0.106 0.000 0.846 165 L CB 0.535 42.527 42.059 -0.111 0.000 1.111 165 L HN 0.997 nan 8.230 nan 0.000 0.475 166 A N 3.220 125.990 122.820 -0.084 0.000 2.532 166 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 166 A C -1.355 176.180 177.584 -0.081 0.000 1.143 166 A CA -0.651 51.340 52.037 -0.077 0.000 0.728 166 A CB 1.479 20.433 19.000 -0.076 0.000 1.317 166 A HN 0.500 nan 8.150 nan 0.000 0.414 167 L N 1.446 122.619 121.223 -0.084 0.000 2.261 167 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 167 L C -0.799 175.995 176.870 -0.127 0.000 1.059 167 L CA 0.013 54.789 54.840 -0.106 0.000 0.816 167 L CB 0.778 42.771 42.059 -0.111 0.000 1.191 167 L HN 0.378 nan 8.230 nan 0.000 0.431 168 V N 6.379 126.216 119.914 -0.129 0.000 2.407 168 V HA 0.637 4.756 4.120 -0.000 0.000 0.278 168 V C 0.051 176.039 176.094 -0.176 0.000 1.037 168 V CA -0.294 61.930 62.300 -0.127 0.000 0.900 168 V CB 1.320 33.087 31.823 -0.093 0.000 0.983 168 V HN 0.643 nan 8.190 nan 0.000 0.459 169 V N 2.039 121.838 119.914 -0.192 0.000 3.167 169 V HA 1.034 5.154 4.120 -0.000 0.000 0.310 169 V C 0.043 176.053 176.094 -0.140 0.000 1.207 169 V CA -0.891 61.262 62.300 -0.244 0.000 1.059 169 V CB 1.707 33.217 31.823 -0.522 0.000 1.079 169 V HN 0.983 nan 8.190 nan 0.000 0.446 170 A N 0.391 123.120 122.820 -0.151 0.000 2.287 170 A HA 0.529 4.848 4.320 -0.000 0.000 0.273 170 A C 0.884 178.398 177.584 -0.116 0.000 1.091 170 A CA -0.402 51.546 52.037 -0.149 0.000 0.817 170 A CB 0.505 19.310 19.000 -0.325 0.000 1.069 170 A HN 0.925 nan 8.150 nan 0.000 0.492 171 Q N 0.632 120.432 119.800 0.000 0.000 2.226 171 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 171 Q C 1.278 177.318 176.000 0.068 0.000 0.975 171 Q CA 1.766 57.595 55.803 0.043 0.000 0.866 171 Q CB -0.321 28.463 28.738 0.076 0.000 0.915 171 Q HN 0.980 nan 8.270 nan 0.000 0.440 172 H N -1.958 117.145 119.070 0.055 0.000 2.533 172 H HA 0.096 4.651 4.556 -0.001 0.000 0.271 172 H C 0.131 175.486 175.328 0.045 0.000 1.000 172 H CA -0.137 55.932 56.048 0.036 0.000 1.149 172 H CB -0.323 29.449 29.762 0.017 0.000 1.375 172 H HN 0.095 nan 8.280 nan 0.000 0.582 173 H N 3.748 122.668 119.070 -0.251 0.000 2.646 173 H HA 0.068 4.623 4.556 -0.001 0.000 0.325 173 H C -1.337 173.964 175.328 -0.045 0.000 1.075 173 H CA -1.798 54.148 56.048 -0.170 0.000 1.421 173 H CB 1.956 31.604 29.762 -0.189 0.000 1.461 173 H HN 0.130 nan 8.280 nan 0.000 0.525 174 P HA -0.158 nan 4.420 nan 0.000 0.218 174 P C 1.240 178.644 177.300 0.174 0.000 1.146 174 P CA 1.100 64.218 63.100 0.029 0.000 0.813 174 P CB 0.400 32.073 31.700 -0.045 0.000 0.778 175 L N -1.611 119.822 121.223 0.348 0.000 2.529 175 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 175 L C 2.604 179.627 176.870 0.254 0.000 1.113 175 L CA 0.469 55.514 54.840 0.341 0.000 0.861 175 L CB -0.760 41.446 42.059 0.245 0.000 1.012 175 L HN -0.124 nan 8.230 nan 0.000 0.461 176 A N 0.810 123.722 122.820 0.153 0.000 2.032 176 A HA -0.190 4.129 4.320 -0.000 0.000 0.221 176 A C 2.318 179.906 177.584 0.007 0.000 1.165 176 A CA 1.914 53.984 52.037 0.055 0.000 0.645 176 A CB -0.805 18.218 19.000 0.040 0.000 0.807 176 A HN 0.342 nan 8.150 nan 0.000 0.453 177 V N -2.273 117.604 119.914 -0.061 0.000 2.720 177 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 177 V C 0.948 176.876 176.094 -0.275 0.000 1.082 177 V CA 1.365 63.542 62.300 -0.205 0.000 1.101 177 V CB -1.492 30.135 31.823 -0.328 0.000 0.693 177 V HN 0.645 nan 8.190 nan 0.000 0.479 178 H N 0.660 119.734 119.070 0.007 0.000 2.508 178 H HA 0.535 5.092 4.556 0.001 0.000 0.344 178 H C 1.071 176.393 175.328 -0.010 0.000 1.192 178 H CA 0.010 56.057 56.048 -0.001 0.000 1.290 178 H CB 1.124 30.886 29.762 -0.000 0.000 1.571 178 H HN 0.351 nan 8.280 nan 0.000 0.555 179 E N 0.350 120.622 120.200 0.120 0.000 2.340 179 E HA 0.022 4.372 4.350 -0.000 0.000 0.198 179 E C 0.106 176.729 176.600 0.038 0.000 0.961 179 E CA 0.076 56.507 56.400 0.052 0.000 0.905 179 E CB 1.184 30.901 29.700 0.030 0.000 0.884 179 E HN 0.489 nan 8.360 nan 0.000 0.491 180 Q N 1.324 121.154 119.800 0.049 0.000 2.345 180 Q HA 0.443 4.782 4.340 -0.000 0.000 0.275 180 Q C -1.535 174.452 176.000 -0.022 0.000 1.063 180 Q CA -0.777 55.030 55.803 0.007 0.000 0.819 180 Q CB 2.749 31.487 28.738 -0.000 0.000 1.356 180 Q HN 0.096 nan 8.270 nan 0.000 0.418 181 V N -0.839 119.042 119.914 -0.054 0.000 3.130 181 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 181 V C -0.516 175.535 176.094 -0.072 0.000 1.158 181 V CA -0.775 61.463 62.300 -0.103 0.000 1.029 181 V CB 1.320 33.062 31.823 -0.135 0.000 1.057 181 V HN 0.927 nan 8.190 nan 0.000 0.436 182 A N 1.370 124.144 122.820 -0.076 0.000 2.462 182 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 182 A C 0.881 178.440 177.584 -0.042 0.000 1.076 182 A CA 0.116 52.122 52.037 -0.052 0.000 0.773 182 A CB 0.211 19.181 19.000 -0.050 0.000 1.010 182 A HN 1.559 nan 8.150 nan 0.000 0.493 183 L N 3.210 124.414 121.223 -0.032 0.000 2.187 183 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 183 L C 2.500 179.358 176.870 -0.020 0.000 1.100 183 L CA 2.805 57.629 54.840 -0.027 0.000 0.765 183 L CB -0.721 41.325 42.059 -0.023 0.000 0.904 183 L HN 0.837 nan 8.230 nan 0.000 0.437 184 S N -1.627 114.061 115.700 -0.019 0.000 2.474 184 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 184 S C 1.964 176.572 174.600 0.012 0.000 0.997 184 S CA 0.286 58.482 58.200 -0.006 0.000 0.949 184 S CB -0.602 62.587 63.200 -0.019 0.000 0.766 184 S HN 0.453 nan 8.310 nan 0.000 0.517 185 R N 1.018 121.516 120.500 -0.004 0.000 2.241 185 R HA 0.171 4.510 4.340 -0.000 0.000 0.224 185 R C 1.932 178.252 176.300 0.035 0.000 1.101 185 R CA 0.501 56.605 56.100 0.007 0.000 0.995 185 R CB -0.846 29.441 30.300 -0.022 0.000 0.870 185 R HN 0.508 nan 8.270 nan 0.000 0.463 186 L N -0.196 121.043 121.223 0.026 0.000 2.191 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 186 L C 2.609 179.507 176.870 0.047 0.000 1.103 186 L CA 1.085 55.937 54.840 0.020 0.000 0.769 186 L CB -0.728 41.327 42.059 -0.006 0.000 0.908 186 L HN 0.280 nan 8.230 nan 0.000 0.438 187 H N 0.822 119.885 119.070 -0.011 0.000 2.422 187 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 187 H C 1.099 176.434 175.328 0.012 0.000 1.098 187 H CA 1.684 57.733 56.048 0.002 0.000 1.315 187 H CB 0.194 29.957 29.762 0.000 0.000 1.382 187 H HN 0.379 nan 8.280 nan 0.000 0.523 188 D N 0.670 121.195 120.400 0.207 0.000 2.349 188 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 188 D C 0.087 176.433 176.300 0.076 0.000 1.063 188 D CA 0.104 54.198 54.000 0.157 0.000 0.847 188 D CB 0.400 41.280 40.800 0.134 0.000 0.933 188 D HN 0.330 nan 8.370 nan 0.000 0.513 189 E N 1.265 121.497 120.200 0.053 0.000 2.283 189 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 189 E C 0.132 176.746 176.600 0.023 0.000 1.027 189 E CA -0.056 56.374 56.400 0.050 0.000 0.843 189 E CB 1.487 31.209 29.700 0.036 0.000 1.062 189 E HN 0.000 nan 8.360 nan 0.000 0.401 190 K N 3.417 123.840 120.400 0.039 0.000 2.253 190 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 190 K C -0.123 176.491 176.600 0.023 0.000 1.053 190 K CA -0.323 55.977 56.287 0.021 0.000 0.892 190 K CB 0.750 33.264 32.500 0.024 0.000 1.102 190 K HN 0.239 nan 8.250 nan 0.000 0.469 191 L N 2.016 123.241 121.223 0.004 0.000 2.352 191 L HA 0.535 4.875 4.340 -0.000 0.000 0.269 191 L C -0.242 176.623 176.870 -0.009 0.000 1.034 191 L CA -1.281 53.555 54.840 -0.006 0.000 0.806 191 L CB 1.489 43.537 42.059 -0.017 0.000 1.244 191 L HN 0.185 nan 8.230 nan 0.000 0.447 192 V N 3.213 123.115 119.914 -0.020 0.000 2.376 192 V HA 0.469 4.588 4.120 -0.000 0.000 0.287 192 V C -0.131 175.937 176.094 -0.043 0.000 1.015 192 V CA -0.270 62.015 62.300 -0.026 0.000 0.834 192 V CB 1.468 33.275 31.823 -0.026 0.000 1.001 192 V HN 0.482 nan 8.190 nan 0.000 0.428 193 L N 4.314 125.512 121.223 -0.041 0.000 2.301 193 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 193 L C -0.320 176.501 176.870 -0.082 0.000 1.016 193 L CA -0.982 53.823 54.840 -0.058 0.000 0.821 193 L CB 2.204 44.244 42.059 -0.031 0.000 1.346 193 L HN 0.359 nan 8.230 nan 0.000 0.429 194 L N 0.728 121.868 121.223 -0.140 0.000 2.467 194 L HA 0.144 4.484 4.340 -0.000 0.000 0.270 194 L C 0.746 177.603 176.870 -0.022 0.000 1.205 194 L CA 0.010 54.705 54.840 -0.242 0.000 0.828 194 L CB 1.141 42.908 42.059 -0.487 0.000 1.101 194 L HN 0.770 nan 8.230 nan 0.000 0.479 195 S N 1.359 117.124 115.700 0.108 0.000 2.624 195 S HA 0.282 4.752 4.470 -0.000 0.000 0.263 195 S C 1.163 175.917 174.600 0.257 0.000 1.287 195 S CA -0.267 58.042 58.200 0.182 0.000 0.990 195 S CB 1.354 64.669 63.200 0.192 0.000 0.950 195 S HN 0.707 nan 8.310 nan 0.000 0.561 196 A N 0.864 123.780 122.820 0.160 0.000 1.997 196 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 196 A C 1.997 179.660 177.584 0.131 0.000 1.172 196 A CA 1.980 54.095 52.037 0.131 0.000 0.645 196 A CB -1.276 17.773 19.000 0.082 0.000 0.813 196 A HN 0.969 nan 8.150 nan 0.000 0.454 197 E N -1.079 119.192 120.200 0.119 0.000 2.147 197 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 197 E C -0.297 176.235 176.600 -0.113 0.000 1.005 197 E CA 0.730 57.110 56.400 -0.033 0.000 0.810 197 E CB -0.369 29.254 29.700 -0.129 0.000 0.736 197 E HN 0.686 nan 8.360 nan 0.000 0.460 198 F N -0.089 119.886 119.950 0.041 0.000 2.399 198 F HA 0.224 4.751 4.527 0.000 0.000 0.342 198 F C 1.347 177.180 175.800 0.054 0.000 1.106 198 F CA -0.126 57.905 58.000 0.051 0.000 1.196 198 F CB 0.841 39.870 39.000 0.048 0.000 1.163 198 F HN -0.131 nan 8.300 nan 0.000 0.547 199 A N 1.946 124.898 122.820 0.219 0.000 1.902 199 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 199 A C 2.168 179.834 177.584 0.138 0.000 1.181 199 A CA 2.151 54.283 52.037 0.158 0.000 0.623 199 A CB -1.144 17.958 19.000 0.170 0.000 0.818 199 A HN 0.814 nan 8.150 nan 0.000 0.443 200 T N -0.269 114.382 114.554 0.162 0.000 2.665 200 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 200 T C 2.102 176.844 174.700 0.069 0.000 1.035 200 T CA 1.872 64.014 62.100 0.069 0.000 1.151 200 T CB -0.285 68.618 68.868 0.058 0.000 0.862 200 T HN 0.512 nan 8.240 nan 0.000 0.438 201 R N 1.612 122.182 120.500 0.117 0.000 2.083 201 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 201 R C 2.298 178.660 176.300 0.103 0.000 1.137 201 R CA 2.212 58.370 56.100 0.097 0.000 0.951 201 R CB -0.800 29.579 30.300 0.132 0.000 0.851 201 R HN 0.643 nan 8.270 nan 0.000 0.434 202 E N -0.350 119.921 120.200 0.118 0.000 2.070 202 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 202 E C 1.670 178.357 176.600 0.145 0.000 1.004 202 E CA 1.505 57.973 56.400 0.114 0.000 0.805 202 E CB -0.061 29.696 29.700 0.095 0.000 0.744 202 E HN 0.405 nan 8.360 nan 0.000 0.451 203 Q N 0.513 120.387 119.800 0.124 0.000 2.030 203 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 203 Q C 2.508 178.645 176.000 0.228 0.000 0.986 203 Q CA 1.465 57.369 55.803 0.168 0.000 0.843 203 Q CB -0.456 28.282 28.738 0.000 0.000 0.904 203 Q HN 0.494 nan 8.270 nan 0.000 0.420 204 I N 1.322 121.959 120.570 0.112 0.000 2.091 204 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 204 I C 1.773 177.965 176.117 0.125 0.000 1.061 204 I CA 1.555 62.910 61.300 0.091 0.000 1.317 204 I CB -0.454 37.569 38.000 0.038 0.000 1.031 204 I HN 0.124 nan 8.210 nan 0.000 0.401 205 D N -0.432 120.041 120.400 0.121 0.000 2.158 205 D HA -0.239 4.400 4.640 -0.000 0.000 0.197 205 D C 1.998 178.372 176.300 0.124 0.000 0.995 205 D CA 1.232 55.299 54.000 0.111 0.000 0.846 205 D CB -0.408 40.457 40.800 0.108 0.000 0.941 205 D HN 0.447 nan 8.370 nan 0.000 0.456 206 H N -0.850 118.277 119.070 0.095 0.000 2.276 206 H HA -0.134 4.422 4.556 -0.001 0.000 0.301 206 H C 1.696 176.995 175.328 -0.049 0.000 1.073 206 H CA 1.307 57.377 56.048 0.036 0.000 1.311 206 H CB -0.114 29.694 29.762 0.076 0.000 1.379 206 H HN 0.188 nan 8.280 nan 0.000 0.494 207 Y N 0.029 120.289 120.300 -0.066 0.000 2.373 207 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 207 Y C 3.155 178.976 175.900 -0.133 0.000 1.129 207 Y CA 0.666 58.691 58.100 -0.125 0.000 1.226 207 Y CB -0.667 37.779 38.460 -0.022 0.000 1.000 207 Y HN 0.279 nan 8.280 nan 0.000 0.549 208 C N -0.201 119.108 119.300 0.016 0.000 2.442 208 C HA -0.209 4.250 4.460 -0.000 0.000 0.279 208 C C 2.809 177.693 174.990 -0.178 0.000 1.237 208 C CA 1.608 60.587 59.018 -0.066 0.000 1.722 208 C CB -0.860 26.854 27.740 -0.044 0.000 2.056 208 C HN 0.632 nan 8.230 nan 0.000 0.469 209 E N 0.826 120.933 120.200 -0.156 0.000 2.070 209 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 209 E C 2.184 178.669 176.600 -0.191 0.000 1.004 209 E CA 1.544 57.857 56.400 -0.145 0.000 0.805 209 E CB -0.272 29.409 29.700 -0.033 0.000 0.744 209 E HN 0.562 nan 8.360 nan 0.000 0.451 210 K N -0.318 119.913 120.400 -0.281 0.000 2.152 210 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 210 K C 1.593 178.086 176.600 -0.179 0.000 1.048 210 K CA 1.193 57.303 56.287 -0.296 0.000 0.933 210 K CB -0.086 32.107 32.500 -0.512 0.000 0.721 210 K HN 0.186 nan 8.250 nan 0.000 0.447 211 A N -0.247 122.484 122.820 -0.149 0.000 2.275 211 A HA 0.254 4.574 4.320 -0.000 0.000 0.212 211 A C 1.142 178.655 177.584 -0.119 0.000 1.201 211 A CA 0.640 52.617 52.037 -0.100 0.000 0.843 211 A CB 0.001 18.965 19.000 -0.060 0.000 0.873 211 A HN 0.480 nan 8.150 nan 0.000 0.492 212 G N -0.834 107.859 108.800 -0.179 0.000 2.143 212 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 212 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 212 G C -0.022 174.670 174.900 -0.347 0.000 0.991 212 G CA 0.366 45.343 45.100 -0.206 0.000 0.689 212 G HN 0.464 nan 8.290 nan 0.000 0.522 213 L N 0.845 121.828 121.223 -0.401 0.000 2.275 213 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 213 L C 0.182 176.731 176.870 -0.535 0.000 1.046 213 L CA -0.932 53.711 54.840 -0.328 0.000 0.805 213 L CB 1.154 43.124 42.059 -0.148 0.000 1.193 213 L HN 0.119 nan 8.230 nan 0.000 0.426 214 H N 2.077 121.131 119.070 -0.027 0.000 2.439 214 H HA 0.297 4.853 4.556 -0.000 0.000 0.230 214 H C -2.227 173.030 175.328 -0.120 0.000 1.420 214 H CA -1.755 54.258 56.048 -0.058 0.000 1.305 214 H CB 0.182 29.915 29.762 -0.049 0.000 1.667 214 H HN 0.419 nan 8.280 nan 0.000 0.515 215 P HA 0.003 nan 4.420 nan 0.000 0.270 215 P C 0.288 177.558 177.300 -0.050 0.000 1.223 215 P CA -0.097 62.957 63.100 -0.076 0.000 0.785 215 P CB 1.242 32.915 31.700 -0.044 0.000 0.923 216 Q N 0.834 120.596 119.800 -0.064 0.000 2.274 216 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 216 Q C -1.246 174.743 176.000 -0.018 0.000 0.927 216 Q CA -0.597 55.183 55.803 -0.038 0.000 0.939 216 Q CB 0.643 29.355 28.738 -0.043 0.000 1.201 216 Q HN 0.168 nan 8.270 nan 0.000 0.426 217 V N 6.270 126.178 119.914 -0.009 0.000 2.320 217 V HA 0.061 4.181 4.120 -0.000 0.000 0.265 217 V C 1.028 177.122 176.094 -0.001 0.000 1.048 217 V CA -0.225 62.073 62.300 -0.003 0.000 0.865 217 V CB 0.713 32.538 31.823 0.003 0.000 1.043 217 V HN 0.824 nan 8.190 nan 0.000 0.474 218 V N 2.942 122.856 119.914 -0.001 0.000 3.052 218 V HA 0.353 4.473 4.120 -0.000 0.000 0.254 218 V C 0.634 176.730 176.094 0.003 0.000 1.100 218 V CA 0.931 63.232 62.300 0.002 0.000 1.112 218 V CB -0.290 31.536 31.823 0.005 0.000 0.738 218 V HN 0.566 nan 8.190 nan 0.000 0.469 219 I N 0.173 120.743 120.570 0.001 0.000 2.607 219 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 219 I C -0.958 175.157 176.117 -0.004 0.000 1.129 219 I CA -0.355 60.945 61.300 0.000 0.000 1.042 219 I CB 2.630 40.629 38.000 -0.000 0.000 1.242 219 I HN 0.134 nan 8.210 nan 0.000 0.421 220 E N 4.193 124.394 120.200 0.001 0.000 2.238 220 E HA 0.848 5.198 4.350 -0.000 0.000 0.267 220 E C -1.083 175.518 176.600 0.003 0.000 0.887 220 E CA -0.834 55.567 56.400 0.000 0.000 0.769 220 E CB 2.917 32.627 29.700 0.018 0.000 1.187 220 E HN 0.660 nan 8.360 nan 0.000 0.416 221 A N 2.015 124.827 122.820 -0.012 0.000 2.587 221 A HA 0.385 4.705 4.320 -0.000 0.000 0.293 221 A C -0.673 176.915 177.584 0.007 0.000 1.087 221 A CA -0.907 51.129 52.037 -0.002 0.000 0.692 221 A CB 1.054 20.040 19.000 -0.024 0.000 1.291 221 A HN 0.704 nan 8.150 nan 0.000 0.407 222 N N 0.205 118.960 118.700 0.092 0.000 2.320 222 N HA 0.186 4.925 4.740 -0.000 0.000 0.237 222 N C -0.521 175.146 175.510 0.262 0.000 1.129 222 N CA 0.376 53.602 53.050 0.292 0.000 0.854 222 N CB 0.869 39.548 38.487 0.320 0.000 1.083 222 N HN 0.463 nan 8.380 nan 0.000 0.504 223 S N -0.182 115.519 115.700 0.001 0.000 2.614 223 S HA 0.434 4.904 4.470 -0.000 0.000 0.275 223 S C 0.555 175.087 174.600 -0.113 0.000 1.161 223 S CA -0.651 57.552 58.200 0.005 0.000 0.969 223 S CB 0.531 63.764 63.200 0.055 0.000 1.059 223 S HN -0.056 nan 8.310 nan 0.000 0.482 224 I N 4.239 124.739 120.570 -0.116 0.000 2.226 224 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 224 I C 2.725 178.809 176.117 -0.054 0.000 1.100 224 I CA 2.173 63.408 61.300 -0.109 0.000 1.374 224 I CB -0.764 37.211 38.000 -0.041 0.000 1.057 224 I HN 0.846 nan 8.210 nan 0.000 0.413 225 S N 0.750 116.445 115.700 -0.009 0.000 2.383 225 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 225 S C 2.242 176.824 174.600 -0.030 0.000 1.030 225 S CA 0.994 59.191 58.200 -0.005 0.000 1.002 225 S CB -1.035 62.185 63.200 0.033 0.000 0.829 225 S HN 0.412 nan 8.310 nan 0.000 0.467 226 A N 1.723 124.528 122.820 -0.024 0.000 1.902 226 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 226 A C 2.438 179.996 177.584 -0.044 0.000 1.181 226 A CA 1.605 53.627 52.037 -0.025 0.000 0.623 226 A CB -1.184 17.808 19.000 -0.014 0.000 0.818 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 V N 0.376 120.250 119.914 -0.067 0.000 2.255 227 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 227 V C 2.603 178.650 176.094 -0.078 0.000 1.051 227 V CA 2.153 64.407 62.300 -0.076 0.000 1.018 227 V CB -0.884 30.876 31.823 -0.104 0.000 0.641 227 V HN 0.583 nan 8.190 nan 0.000 0.445 228 L N -0.265 120.897 121.223 -0.101 0.000 2.042 228 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 228 L C 2.657 179.453 176.870 -0.123 0.000 1.076 228 L CA 2.032 56.783 54.840 -0.149 0.000 0.749 228 L CB -0.678 41.226 42.059 -0.258 0.000 0.893 228 L HN 0.400 nan 8.230 nan 0.000 0.432 229 E N 0.835 120.982 120.200 -0.089 0.000 2.058 229 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 229 E C 2.207 178.792 176.600 -0.026 0.000 0.997 229 E CA 1.426 57.796 56.400 -0.050 0.000 0.801 229 E CB -0.280 29.404 29.700 -0.026 0.000 0.746 229 E HN 0.359 nan 8.360 nan 0.000 0.450 230 L N -0.028 121.180 121.223 -0.024 0.000 2.083 230 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 230 L C 2.440 179.313 176.870 0.005 0.000 1.083 230 L CA 1.033 55.870 54.840 -0.006 0.000 0.752 230 L CB -0.296 41.757 42.059 -0.011 0.000 0.899 230 L HN 0.256 nan 8.230 nan 0.000 0.433 231 I N -0.870 119.691 120.570 -0.016 0.000 2.315 231 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 231 I C 2.638 178.767 176.117 0.021 0.000 1.117 231 I CA 1.010 62.304 61.300 -0.010 0.000 1.404 231 I CB -0.271 37.698 38.000 -0.053 0.000 1.071 231 I HN 0.178 nan 8.210 nan 0.000 0.419 232 R N 0.686 121.197 120.500 0.018 0.000 2.120 232 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 232 R C 1.862 178.264 176.300 0.171 0.000 1.123 232 R CA 1.183 57.329 56.100 0.076 0.000 0.975 232 R CB -0.055 30.261 30.300 0.027 0.000 0.866 232 R HN 0.326 nan 8.270 nan 0.000 0.446 233 R N -0.270 120.295 120.500 0.109 0.000 2.359 233 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 233 R C 0.194 176.571 176.300 0.127 0.000 0.913 233 R CA 0.408 56.566 56.100 0.095 0.000 1.075 233 R CB 0.848 31.172 30.300 0.041 0.000 1.087 233 R HN 0.205 nan 8.270 nan 0.000 0.515 234 T N -4.894 109.771 114.554 0.186 0.000 2.716 234 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 234 T C 0.360 175.195 174.700 0.225 0.000 1.052 234 T CA -0.743 61.461 62.100 0.173 0.000 1.024 234 T CB 1.877 70.796 68.868 0.085 0.000 1.349 234 T HN -0.249 nan 8.240 nan 0.000 0.525 235 S N 0.078 115.853 115.700 0.125 0.000 2.588 235 S HA 0.427 4.897 4.470 -0.000 0.000 0.245 235 S C 0.215 174.869 174.600 0.090 0.000 1.021 235 S CA -0.588 57.625 58.200 0.021 0.000 1.006 235 S CB -0.819 62.338 63.200 -0.070 0.000 0.830 235 S HN 0.419 nan 8.310 nan 0.000 0.468 236 L N 1.422 122.728 121.223 0.137 0.000 2.431 236 L HA 0.575 4.914 4.340 -0.000 0.000 0.260 236 L C 0.710 177.653 176.870 0.121 0.000 1.098 236 L CA -0.482 54.439 54.840 0.135 0.000 0.800 236 L CB 1.135 43.230 42.059 0.059 0.000 1.210 236 L HN 0.236 nan 8.230 nan 0.000 0.465 237 S N -1.263 114.457 115.700 0.034 0.000 2.810 237 S HA 0.793 5.262 4.470 -0.000 0.000 0.315 237 S C -0.586 173.971 174.600 -0.073 0.000 1.138 237 S CA -0.652 57.487 58.200 -0.101 0.000 0.889 237 S CB 2.295 65.363 63.200 -0.219 0.000 1.236 237 S HN 0.635 nan 8.310 nan 0.000 0.548 238 T N -0.267 114.229 114.554 -0.097 0.000 2.769 238 T HA 0.539 4.889 4.350 -0.000 0.000 0.306 238 T C -2.087 172.564 174.700 -0.082 0.000 1.400 238 T CA -0.752 61.301 62.100 -0.078 0.000 1.007 238 T CB 1.019 69.840 68.868 -0.079 0.000 1.392 238 T HN 0.642 nan 8.240 nan 0.000 0.500 239 L N 3.615 124.795 121.223 -0.071 0.000 2.298 239 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 239 L C -0.866 175.961 176.870 -0.072 0.000 1.013 239 L CA -0.576 54.222 54.840 -0.069 0.000 0.824 239 L CB 1.035 43.060 42.059 -0.056 0.000 1.221 239 L HN 0.448 nan 8.230 nan 0.000 0.418 240 L N 3.901 125.079 121.223 -0.074 0.000 2.600 240 L HA 0.578 4.918 4.340 -0.000 0.000 0.257 240 L C -2.552 174.272 176.870 -0.077 0.000 1.048 240 L CA -1.943 52.857 54.840 -0.067 0.000 0.869 240 L CB 2.944 44.970 42.059 -0.055 0.000 1.482 240 L HN 0.312 nan 8.230 nan 0.000 0.408 241 P HA 0.027 nan 4.420 nan 0.000 0.268 241 P C 0.111 177.319 177.300 -0.153 0.000 1.204 241 P CA -0.014 63.020 63.100 -0.111 0.000 0.768 241 P CB 1.240 32.890 31.700 -0.084 0.000 0.842 242 A N 4.729 127.460 122.820 -0.150 0.000 1.948 242 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 242 A C 2.271 179.738 177.584 -0.195 0.000 1.177 242 A CA 2.381 54.334 52.037 -0.140 0.000 0.636 242 A CB -1.564 17.370 19.000 -0.109 0.000 0.815 242 A HN 0.576 nan 8.150 nan 0.000 0.449 243 A N 0.259 122.869 122.820 -0.351 0.000 1.927 243 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 243 A C 1.985 179.359 177.584 -0.351 0.000 1.185 243 A CA 1.748 53.491 52.037 -0.490 0.000 0.639 243 A CB -0.639 17.700 19.000 -1.102 0.000 0.820 243 A HN 0.485 nan 8.150 nan 0.000 0.451 244 I N -0.179 120.221 120.570 -0.284 0.000 2.236 244 I HA -0.337 3.833 4.170 -0.000 0.000 0.249 244 I C 2.841 179.017 176.117 0.099 0.000 1.102 244 I CA 1.689 63.002 61.300 0.022 0.000 1.365 244 I CB -1.535 36.511 38.000 0.077 0.000 1.051 244 I HN 0.409 nan 8.210 nan 0.000 0.420 245 A N 0.927 123.759 122.820 0.020 0.000 1.969 245 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 245 A C 2.314 179.923 177.584 0.042 0.000 1.169 245 A CA 2.017 54.086 52.037 0.052 0.000 0.635 245 A CB -1.016 17.979 19.000 -0.008 0.000 0.810 245 A HN 0.563 nan 8.150 nan 0.000 0.445 246 T N -2.796 111.752 114.554 -0.011 0.000 3.098 246 T HA -0.067 4.282 4.350 -0.000 0.000 0.266 246 T C 1.403 176.087 174.700 -0.028 0.000 1.145 246 T CA 1.191 63.280 62.100 -0.018 0.000 1.092 246 T CB -0.160 68.686 68.868 -0.036 0.000 0.908 246 T HN 0.457 nan 8.240 nan 0.000 0.526 247 Q N 0.290 120.060 119.800 -0.050 0.000 2.408 247 Q HA 0.143 4.483 4.340 -0.000 0.000 0.205 247 Q C 0.055 175.819 176.000 -0.393 0.000 0.919 247 Q CA 0.552 56.239 55.803 -0.192 0.000 0.932 247 Q CB 0.343 28.952 28.738 -0.215 0.000 1.058 247 Q HN 0.736 nan 8.270 nan 0.000 0.517 248 H N 0.503 119.584 119.070 0.018 0.000 2.589 248 H HA 0.180 4.736 4.556 -0.001 0.000 0.351 248 H C 0.177 175.513 175.328 0.012 0.000 1.074 248 H CA -0.518 55.540 56.048 0.017 0.000 1.203 248 H CB 1.829 31.601 29.762 0.017 0.000 1.558 248 H HN -0.018 nan 8.280 nan 0.000 0.522 249 D N 2.841 123.310 120.400 0.116 0.000 2.084 249 D HA -0.106 4.533 4.640 -0.000 0.000 0.194 249 D C 2.054 178.401 176.300 0.078 0.000 0.990 249 D CA 1.312 55.356 54.000 0.073 0.000 0.826 249 D CB -0.178 40.655 40.800 0.055 0.000 0.971 249 D HN 0.818 nan 8.370 nan 0.000 0.453 250 G N 0.301 109.156 108.800 0.092 0.000 2.586 250 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.215 250 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.215 250 G C 0.820 175.755 174.900 0.059 0.000 1.128 250 G CA 0.255 45.403 45.100 0.079 0.000 0.774 250 G HN 0.140 nan 8.290 nan 0.000 0.543 251 L N -0.749 120.512 121.223 0.063 0.000 2.334 251 L HA 0.628 4.967 4.340 -0.000 0.000 0.272 251 L C -0.018 176.862 176.870 0.017 0.000 1.020 251 L CA -0.915 53.940 54.840 0.025 0.000 0.812 251 L CB 2.209 44.283 42.059 0.026 0.000 1.264 251 L HN -0.072 nan 8.230 nan 0.000 0.439 252 K N 1.318 121.708 120.400 -0.017 0.000 2.498 252 K HA 0.747 5.067 4.320 -0.000 0.000 0.254 252 K C -1.611 174.961 176.600 -0.047 0.000 0.933 252 K CA -0.586 55.688 56.287 -0.023 0.000 0.806 252 K CB 2.174 34.662 32.500 -0.020 0.000 1.301 252 K HN 0.639 nan 8.250 nan 0.000 0.432 253 A N 4.364 127.159 122.820 -0.042 0.000 2.260 253 A HA 0.541 4.860 4.320 -0.000 0.000 0.314 253 A C -0.901 176.655 177.584 -0.047 0.000 1.257 253 A CA -0.672 51.331 52.037 -0.056 0.000 0.871 253 A CB 0.014 18.978 19.000 -0.059 0.000 1.166 253 A HN 0.548 nan 8.150 nan 0.000 0.522 254 I N 2.197 122.733 120.570 -0.056 0.000 2.321 254 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 254 I C 0.614 176.706 176.117 -0.042 0.000 0.998 254 I CA 0.555 61.833 61.300 -0.037 0.000 1.227 254 I CB 1.613 39.591 38.000 -0.037 0.000 1.368 254 I HN 0.539 nan 8.210 nan 0.000 0.466 255 S N 6.665 122.347 115.700 -0.030 0.000 2.562 255 S HA 0.425 4.895 4.470 -0.000 0.000 0.281 255 S C -0.046 174.532 174.600 -0.036 0.000 1.333 255 S CA -0.454 57.726 58.200 -0.034 0.000 1.052 255 S CB 0.256 63.442 63.200 -0.024 0.000 0.884 255 S HN 0.333 nan 8.310 nan 0.000 0.506 256 L N 2.264 123.462 121.223 -0.040 0.000 2.295 256 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 256 L C 0.107 176.958 176.870 -0.032 0.000 1.035 256 L CA -0.619 54.197 54.840 -0.039 0.000 0.806 256 L CB 1.242 43.276 42.059 -0.042 0.000 1.214 256 L HN 0.704 nan 8.230 nan 0.000 0.426 257 A N 5.420 128.221 122.820 -0.031 0.000 2.310 257 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 257 A C -2.469 175.102 177.584 -0.022 0.000 1.231 257 A CA -1.368 50.655 52.037 -0.024 0.000 0.799 257 A CB 0.661 19.647 19.000 -0.023 0.000 1.162 257 A HN 0.415 nan 8.150 nan 0.000 0.486 258 P HA 0.398 nan 4.420 nan 0.000 0.276 258 P C -2.851 174.440 177.300 -0.016 0.000 1.261 258 P CA -1.571 61.521 63.100 -0.013 0.000 0.800 258 P CB -0.049 31.647 31.700 -0.005 0.000 1.066 259 P HA 0.045 nan 4.420 nan 0.000 0.269 259 P C 0.718 178.004 177.300 -0.023 0.000 1.209 259 P CA -0.090 62.992 63.100 -0.029 0.000 0.776 259 P CB 0.292 31.971 31.700 -0.036 0.000 0.876 260 L N 4.130 125.329 121.223 -0.040 0.000 2.130 260 L HA 0.325 4.665 4.340 -0.000 0.000 0.200 260 L C 0.112 176.921 176.870 -0.101 0.000 1.075 260 L CA 1.690 56.515 54.840 -0.025 0.000 0.768 260 L CB -0.370 41.671 42.059 -0.031 0.000 0.933 260 L HN 0.253 nan 8.230 nan 0.000 0.451 261 L N -0.345 120.765 121.223 -0.188 0.000 2.482 261 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 261 L C -1.440 175.277 176.870 -0.256 0.000 0.957 261 L CA -0.237 54.388 54.840 -0.358 0.000 0.836 261 L CB 1.954 43.750 42.059 -0.439 0.000 1.324 261 L HN 0.168 nan 8.230 nan 0.000 0.406 262 E N 3.712 123.756 120.200 -0.261 0.000 2.265 262 E HA 0.534 4.883 4.350 -0.000 0.000 0.262 262 E C -1.287 175.200 176.600 -0.188 0.000 0.889 262 E CA -0.642 55.654 56.400 -0.173 0.000 0.789 262 E CB 1.460 31.100 29.700 -0.100 0.000 1.221 262 E HN 0.525 nan 8.360 nan 0.000 0.414 263 R N 1.619 121.996 120.500 -0.204 0.000 2.787 263 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 263 R C -0.637 175.677 176.300 0.024 0.000 0.993 263 R CA -0.953 55.017 56.100 -0.216 0.000 0.993 263 R CB 1.787 31.674 30.300 -0.688 0.000 1.155 263 R HN 0.271 nan 8.270 nan 0.000 0.486 264 T N 1.427 116.074 114.554 0.155 0.000 2.770 264 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 264 T C -0.003 174.944 174.700 0.411 0.000 0.997 264 T CA -0.466 61.770 62.100 0.227 0.000 0.949 264 T CB 1.215 70.160 68.868 0.129 0.000 0.941 264 T HN 0.650 nan 8.240 nan 0.000 0.457 265 A N 3.305 126.355 122.820 0.384 0.000 2.462 265 A HA 0.629 4.949 4.320 -0.000 0.000 0.243 265 A C 0.091 177.666 177.584 -0.014 0.000 1.076 265 A CA -0.374 51.792 52.037 0.216 0.000 0.773 265 A CB 0.426 19.579 19.000 0.255 0.000 1.010 265 A HN 0.704 nan 8.150 nan 0.000 0.493 266 V N 3.455 123.249 119.914 -0.200 0.000 3.049 266 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 266 V C -0.917 175.022 176.094 -0.259 0.000 1.148 266 V CA -0.805 61.395 62.300 -0.167 0.000 0.990 266 V CB 2.044 33.817 31.823 -0.084 0.000 1.039 266 V HN 0.804 nan 8.190 nan 0.000 0.430 267 L N 5.994 127.121 121.223 -0.160 0.000 2.276 267 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 267 L C -0.637 176.171 176.870 -0.102 0.000 1.061 267 L CA -0.287 54.473 54.840 -0.133 0.000 0.807 267 L CB 1.229 43.264 42.059 -0.040 0.000 1.177 267 L HN 0.433 nan 8.230 nan 0.000 0.429 268 L N 5.146 126.296 121.223 -0.121 0.000 2.329 268 L HA 0.692 5.032 4.340 -0.000 0.000 0.279 268 L C -0.253 176.571 176.870 -0.076 0.000 1.014 268 L CA -0.672 54.112 54.840 -0.094 0.000 0.814 268 L CB 1.742 43.734 42.059 -0.112 0.000 1.257 268 L HN 0.699 nan 8.230 nan 0.000 0.424 269 R N 1.812 122.281 120.500 -0.051 0.000 2.680 269 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 269 R C -1.315 174.965 176.300 -0.033 0.000 1.026 269 R CA -1.132 54.943 56.100 -0.042 0.000 0.889 269 R CB 1.513 31.802 30.300 -0.018 0.000 1.241 269 R HN 0.617 nan 8.270 nan 0.000 0.463 270 R N 2.108 122.584 120.500 -0.040 0.000 2.298 270 R HA 0.225 4.565 4.340 -0.000 0.000 0.310 270 R C -0.629 175.647 176.300 -0.040 0.000 1.068 270 R CA -0.804 55.267 56.100 -0.047 0.000 0.957 270 R CB 0.700 30.960 30.300 -0.067 0.000 1.003 270 R HN 0.753 nan 8.270 nan 0.000 0.454 271 K N 2.397 122.777 120.400 -0.033 0.000 2.156 271 K HA 0.048 4.367 4.320 -0.000 0.000 0.242 271 K C -0.162 176.376 176.600 -0.102 0.000 1.033 271 K CA -0.644 55.633 56.287 -0.017 0.000 0.878 271 K CB 0.250 32.751 32.500 0.001 0.000 1.057 271 K HN 0.649 nan 8.250 nan 0.000 0.505 272 N N -0.648 117.981 118.700 -0.119 0.000 2.710 272 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 272 N C -1.203 173.874 175.510 -0.721 0.000 1.059 272 N CA 1.375 54.180 53.050 -0.407 0.000 0.720 272 N CB -1.133 37.206 38.487 -0.246 0.000 0.983 272 N HN 0.632 nan 8.380 nan 0.000 0.544 273 S N -0.627 114.713 115.700 -0.600 0.000 2.672 273 S HA 0.499 4.969 4.470 -0.000 0.000 0.291 273 S C -0.803 173.751 174.600 -0.076 0.000 1.145 273 S CA -0.806 57.113 58.200 -0.468 0.000 1.013 273 S CB 0.718 63.799 63.200 -0.198 0.000 1.017 273 S HN 0.304 nan 8.310 nan 0.000 0.487 274 W N 4.309 125.597 121.300 -0.021 0.000 2.345 274 W HA 0.354 5.014 4.660 -0.001 0.000 0.308 274 W C 0.717 177.218 176.519 -0.028 0.000 1.273 274 W CA -1.131 56.201 57.345 -0.021 0.000 1.243 274 W CB 0.645 30.095 29.460 -0.017 0.000 1.260 274 W HN 0.411 nan 8.180 nan 0.000 0.509 275 Q N 1.877 121.825 119.800 0.247 0.000 2.306 275 Q HA 0.174 4.513 4.340 -0.000 0.000 0.241 275 Q C 0.657 176.695 176.000 0.063 0.000 0.948 275 Q CA -0.233 55.631 55.803 0.103 0.000 0.886 275 Q CB 0.978 29.753 28.738 0.061 0.000 1.227 275 Q HN 0.562 nan 8.270 nan 0.000 0.457 276 T N -2.557 112.012 114.554 0.026 0.000 2.788 276 T HA 0.362 4.711 4.350 -0.000 0.000 0.287 276 T C 1.224 175.918 174.700 -0.011 0.000 1.007 276 T CA -0.085 62.021 62.100 0.010 0.000 1.005 276 T CB 0.699 69.568 68.868 0.002 0.000 1.012 276 T HN 0.565 nan 8.240 nan 0.000 0.530 277 A N 0.679 123.484 122.820 -0.026 0.000 1.969 277 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 277 A C 2.606 180.162 177.584 -0.046 0.000 1.169 277 A CA 1.605 53.608 52.037 -0.058 0.000 0.635 277 A CB -1.482 17.469 19.000 -0.082 0.000 0.810 277 A HN 1.191 nan 8.150 nan 0.000 0.445 278 A N -0.000 122.826 122.820 0.010 0.000 1.873 278 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 278 A C 2.519 180.183 177.584 0.134 0.000 1.186 278 A CA 1.940 54.074 52.037 0.162 0.000 0.616 278 A CB -1.061 18.043 19.000 0.174 0.000 0.823 278 A HN 1.013 nan 8.150 nan 0.000 0.442 279 A N -0.385 122.443 122.820 0.013 0.000 1.883 279 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 279 A C 2.085 179.679 177.584 0.017 0.000 1.186 279 A CA 2.323 54.343 52.037 -0.028 0.000 0.624 279 A CB -0.424 18.546 19.000 -0.050 0.000 0.822 279 A HN 0.397 nan 8.150 nan 0.000 0.444 280 K N -0.043 120.333 120.400 -0.039 0.000 2.002 280 K HA 0.014 4.334 4.320 -0.000 0.000 0.209 280 K C 2.200 178.628 176.600 -0.286 0.000 1.048 280 K CA 1.573 57.756 56.287 -0.173 0.000 0.930 280 K CB -0.722 31.653 32.500 -0.208 0.000 0.714 280 K HN 0.402 nan 8.250 nan 0.000 0.438 281 A N -0.266 122.489 122.820 -0.108 0.000 1.978 281 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 281 A C 2.172 179.934 177.584 0.295 0.000 1.170 281 A CA 1.446 53.526 52.037 0.071 0.000 0.636 281 A CB -0.786 18.304 19.000 0.150 0.000 0.810 281 A HN 0.368 nan 8.150 nan 0.000 0.448 282 F N 0.020 120.059 119.950 0.147 0.000 2.075 282 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 282 F C 2.032 177.853 175.800 0.035 0.000 1.113 282 F CA 1.671 59.663 58.000 -0.013 0.000 1.218 282 F CB -0.120 38.669 39.000 -0.352 0.000 0.984 282 F HN 0.184 nan 8.300 nan 0.000 0.472 283 L N 0.705 122.075 121.223 0.246 0.000 2.013 283 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 283 L C 1.093 178.076 176.870 0.188 0.000 1.073 283 L CA 1.797 56.752 54.840 0.191 0.000 0.753 283 L CB -1.503 40.631 42.059 0.125 0.000 0.890 283 L HN 0.241 nan 8.230 nan 0.000 0.432 287 L N 0.758 122.042 121.223 0.102 0.000 2.109 287 L HA -0.064 4.275 4.340 -0.000 0.000 0.207 287 L C 1.784 178.698 176.870 0.074 0.000 1.086 287 L CA 1.498 56.398 54.840 0.100 0.000 0.760 287 L CB -0.399 41.714 42.059 0.090 0.000 0.910 287 L HN 0.366 nan 8.230 nan 0.000 0.437 288 D N 0.266 120.697 120.400 0.051 0.000 2.178 288 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 288 D C 2.051 178.370 176.300 0.032 0.000 0.980 288 D CA 1.113 55.131 54.000 0.030 0.000 0.842 288 D CB 0.106 40.917 40.800 0.017 0.000 0.948 288 D HN 0.075 nan 8.370 nan 0.000 0.472 289 K N 0.381 120.800 120.400 0.032 0.000 2.288 289 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 289 K C 1.468 178.126 176.600 0.096 0.000 1.048 289 K CA 0.503 56.806 56.287 0.026 0.000 0.956 289 K CB -0.088 32.378 32.500 -0.056 0.000 0.746 289 K HN 0.080 nan 8.250 nan 0.000 0.461 290 C N -0.293 119.092 119.300 0.143 0.000 2.791 290 C HA 0.517 4.977 4.460 -0.000 0.000 0.270 290 C C 0.760 175.813 174.990 0.106 0.000 1.257 290 C CA -0.092 59.027 59.018 0.169 0.000 1.699 290 C CB -1.173 26.693 27.740 0.211 0.000 1.904 290 C HN 0.536 nan 8.230 nan 0.000 0.603 291 A N 0.173 123.037 122.820 0.075 0.000 2.872 291 A HA -0.133 4.187 4.320 -0.000 0.000 0.273 291 A C 0.260 177.874 177.584 0.050 0.000 1.442 291 A CA 1.047 53.115 52.037 0.052 0.000 0.801 291 A CB -2.201 16.828 19.000 0.048 0.000 1.031 291 A HN 0.413 nan 8.150 nan 0.000 0.582 292 V N 0.000 119.949 119.914 0.058 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 62.331 62.300 0.052 0.000 1.235 292 V CB 0.000 31.863 31.823 0.067 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556