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 1xqs_1_A DATA FIRST_RESID 87 DATA SEQUENCE RGEVEQMKSC LRVLSQPMPP TAGEAEQAAD QQEREGALEL LADLCENMDN DATA SEQUENCE AADFCQLSGM HLLVGRYLEA GAAGLRWRAA QLIGTCSQNV AAIQEQVLGL DATA SEQUENCE GALRKLLRLL DRDACDTVRV KALFAISCLV REQEAGLLQF LRLDGFSVLM DATA SEQUENCE RAMQQQVQKL KVKSAFLLQN LLVGHPEHKG TLCSMGMVQQ LVALVRTEHS DATA SEQUENCE PFHEHVLGAL CSLVTDFPQG VRECREPELG LEELLRHRCQ LLQQHEEYQE DATA SEQUENCE ELEFCEKLLQ TCFS 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 87 R HA 0.000 nan 4.340 nan 0.000 0.208 87 R C 0.000 176.305 176.300 0.008 0.000 0.893 87 R CA 0.000 56.105 56.100 0.008 0.000 0.921 87 R CB 0.000 30.305 30.300 0.009 0.000 0.687 88 G N 0.118 108.921 108.800 0.006 0.000 2.679 88 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 88 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 88 G C 0.284 175.188 174.900 0.006 0.000 1.137 88 G CA 0.443 45.546 45.100 0.005 0.000 0.787 88 G HN 0.579 nan 8.290 nan 0.000 0.534 89 E N 0.006 120.210 120.200 0.008 0.000 2.046 89 E HA -0.066 4.285 4.350 0.000 0.000 0.190 89 E C 2.638 179.249 176.600 0.018 0.000 0.982 89 E CA 0.758 57.164 56.400 0.009 0.000 0.800 89 E CB -0.082 29.623 29.700 0.008 0.000 0.756 89 E HN 0.281 nan 8.360 nan 0.000 0.449 90 V N 2.159 122.086 119.914 0.022 0.000 2.287 90 V HA -0.244 3.876 4.120 0.000 0.000 0.248 90 V C 2.209 178.319 176.094 0.027 0.000 1.053 90 V CA 1.761 64.079 62.300 0.030 0.000 1.027 90 V CB -0.468 31.369 31.823 0.024 0.000 0.646 90 V HN 0.205 nan 8.190 nan 0.000 0.447 91 E N -0.135 120.076 120.200 0.017 0.000 2.106 91 E HA -0.258 4.092 4.350 0.000 0.000 0.192 91 E C 2.186 178.795 176.600 0.015 0.000 0.984 91 E CA 1.478 57.886 56.400 0.014 0.000 0.806 91 E CB -0.249 29.457 29.700 0.009 0.000 0.750 91 E HN 0.761 nan 8.360 nan 0.000 0.458 92 Q N 0.470 120.277 119.800 0.013 0.000 2.083 92 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 92 Q C 2.327 178.336 176.000 0.015 0.000 0.969 92 Q CA 1.649 57.457 55.803 0.009 0.000 0.838 92 Q CB -0.071 28.668 28.738 0.002 0.000 0.900 92 Q HN 0.359 nan 8.270 nan 0.000 0.436 93 M N -1.040 118.577 119.600 0.028 0.000 2.288 93 M HA -0.005 4.475 4.480 0.000 0.000 0.266 93 M C 1.910 178.258 176.300 0.079 0.000 1.072 93 M CA 1.533 56.863 55.300 0.051 0.000 1.132 93 M CB -0.175 32.471 32.600 0.076 0.000 1.386 93 M HN -0.096 nan 8.290 nan 0.000 0.432 94 K N 0.296 120.732 120.400 0.060 0.000 2.283 94 K HA -0.086 4.234 4.320 0.000 0.000 0.202 94 K C 2.104 178.725 176.600 0.034 0.000 1.048 94 K CA 1.354 57.669 56.287 0.046 0.000 0.948 94 K CB -0.000 32.516 32.500 0.027 0.000 0.742 94 K HN 0.471 nan 8.250 nan 0.000 0.458 95 S N -0.366 115.351 115.700 0.028 0.000 2.377 95 S HA -0.099 4.371 4.470 0.000 0.000 0.223 95 S C 1.998 176.609 174.600 0.020 0.000 1.030 95 S CA 0.994 59.204 58.200 0.018 0.000 0.970 95 S CB -0.253 62.954 63.200 0.011 0.000 0.830 95 S HN 0.516 nan 8.310 nan 0.000 0.473 96 C N 1.263 120.576 119.300 0.023 0.000 2.453 96 C HA 0.140 4.600 4.460 0.000 0.000 0.277 96 C C 2.544 177.556 174.990 0.037 0.000 1.262 96 C CA 0.395 59.422 59.018 0.014 0.000 1.718 96 C CB -1.584 26.155 27.740 -0.002 0.000 2.031 96 C HN 0.571 nan 8.230 nan 0.000 0.480 97 L N 0.955 122.222 121.223 0.073 0.000 2.013 97 L HA -0.263 4.077 4.340 0.000 0.000 0.212 97 L C 3.220 180.122 176.870 0.054 0.000 1.073 97 L CA 2.317 57.206 54.840 0.082 0.000 0.753 97 L CB -0.876 41.226 42.059 0.072 0.000 0.890 97 L HN 0.443 nan 8.230 nan 0.000 0.432 98 R N -0.168 120.355 120.500 0.037 0.000 2.094 98 R HA -0.177 4.163 4.340 0.000 0.000 0.239 98 R C 2.085 178.407 176.300 0.037 0.000 1.137 98 R CA 2.209 58.327 56.100 0.029 0.000 0.943 98 R CB -1.959 28.352 30.300 0.019 0.000 0.850 98 R HN 0.263 nan 8.270 nan 0.000 0.433 99 V N 0.573 120.508 119.914 0.034 0.000 2.332 99 V HA -0.213 3.907 4.120 0.000 0.000 0.248 99 V C 2.520 178.654 176.094 0.068 0.000 1.055 99 V CA 1.798 64.119 62.300 0.036 0.000 1.038 99 V CB -0.461 31.372 31.823 0.017 0.000 0.651 99 V HN 0.433 nan 8.190 nan 0.000 0.450 100 L N -0.403 120.867 121.223 0.079 0.000 2.291 100 L HA -0.024 4.316 4.340 0.000 0.000 0.214 100 L C 2.474 179.487 176.870 0.239 0.000 1.120 100 L CA 1.523 56.466 54.840 0.171 0.000 0.799 100 L CB -0.792 41.303 42.059 0.059 0.000 0.925 100 L HN 0.240 nan 8.230 nan 0.000 0.446 101 S N -0.854 114.924 115.700 0.130 0.000 2.395 101 S HA -0.085 4.385 4.470 0.000 0.000 0.225 101 S C 0.699 175.335 174.600 0.059 0.000 1.027 101 S CA 0.034 58.288 58.200 0.091 0.000 0.965 101 S CB -0.311 62.919 63.200 0.050 0.000 0.812 101 S HN 0.618 nan 8.310 nan 0.000 0.482 102 Q N 2.981 122.813 119.800 0.052 0.000 2.362 102 Q HA 0.079 4.419 4.340 0.000 0.000 0.305 102 Q C -2.501 173.513 176.000 0.023 0.000 1.120 102 Q CA -1.119 54.702 55.803 0.031 0.000 1.011 102 Q CB -0.610 28.146 28.738 0.029 0.000 1.048 102 Q HN 0.197 nan 8.270 nan 0.000 0.386 103 P HA -0.061 nan 4.420 nan 0.000 0.270 103 P C -0.092 177.197 177.300 -0.017 0.000 1.227 103 P CA -0.142 62.946 63.100 -0.020 0.000 0.788 103 P CB 0.515 32.202 31.700 -0.022 0.000 0.926 104 M N 0.674 120.253 119.600 -0.035 0.000 2.251 104 M HA 0.120 4.600 4.480 0.000 0.000 0.343 104 M C -1.713 174.579 176.300 -0.015 0.000 1.245 104 M CA -1.204 54.081 55.300 -0.025 0.000 1.061 104 M CB -1.611 30.966 32.600 -0.039 0.000 1.723 104 M HN 0.251 nan 8.290 nan 0.000 0.449 105 P HA 0.016 nan 4.420 nan 0.000 0.269 105 P C -2.262 175.034 177.300 -0.007 0.000 1.200 105 P CA -0.389 62.709 63.100 -0.004 0.000 0.779 105 P CB -0.422 31.277 31.700 -0.001 0.000 0.841 106 P HA 0.065 nan 4.420 nan 0.000 0.237 106 P C -0.225 177.072 177.300 -0.005 0.000 1.788 106 P CA 0.155 63.252 63.100 -0.006 0.000 1.061 106 P CB -1.035 30.663 31.700 -0.004 0.000 1.967 107 T N -1.618 112.933 114.554 -0.006 0.000 3.882 107 T HA -0.256 4.094 4.350 0.000 0.000 0.366 107 T C 0.591 175.290 174.700 -0.003 0.000 0.760 107 T CA 0.283 62.380 62.100 -0.005 0.000 1.931 107 T CB -2.258 66.607 68.868 -0.004 0.000 1.807 107 T HN 0.462 nan 8.240 nan 0.000 0.790 108 A N 0.669 123.488 122.820 -0.002 0.000 2.339 108 A HA 0.696 5.016 4.320 0.000 0.000 0.272 108 A C 1.311 178.895 177.584 0.000 0.000 1.182 108 A CA 0.070 52.106 52.037 -0.001 0.000 0.819 108 A CB -0.431 18.569 19.000 0.000 0.000 1.115 108 A HN 1.675 nan 8.150 nan 0.000 0.512 109 G N -2.205 106.595 108.800 0.001 0.000 2.537 109 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 109 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 109 G C 0.386 175.288 174.900 0.003 0.000 1.310 109 G CA 0.257 45.358 45.100 0.002 0.000 1.027 109 G HN 0.703 nan 8.290 nan 0.000 0.505 110 E N 0.092 120.294 120.200 0.003 0.000 2.002 110 E HA -0.145 4.206 4.350 0.000 0.000 0.205 110 E C 2.717 179.320 176.600 0.005 0.000 1.020 110 E CA 2.041 58.443 56.400 0.005 0.000 0.856 110 E CB -0.603 29.100 29.700 0.005 0.000 0.788 110 E HN 0.481 nan 8.360 nan 0.000 0.477 111 A N 0.177 123.000 122.820 0.004 0.000 2.272 111 A HA -0.203 4.117 4.320 0.000 0.000 0.213 111 A C 1.762 179.348 177.584 0.004 0.000 1.183 111 A CA 1.538 53.578 52.037 0.004 0.000 0.719 111 A CB -0.526 18.477 19.000 0.004 0.000 0.771 111 A HN 0.299 nan 8.150 nan 0.000 0.484 112 E N -1.581 118.621 120.200 0.004 0.000 2.465 112 E HA 0.025 4.375 4.350 0.000 0.000 0.209 112 E C 1.810 178.413 176.600 0.004 0.000 0.951 112 E CA 0.129 56.531 56.400 0.004 0.000 0.997 112 E CB 0.170 29.872 29.700 0.003 0.000 1.025 112 E HN 0.779 nan 8.360 nan 0.000 0.500 113 Q N -0.242 119.561 119.800 0.004 0.000 2.178 113 Q HA 0.176 4.517 4.340 0.000 0.000 0.195 113 Q C 2.017 178.021 176.000 0.007 0.000 0.960 113 Q CA 0.840 56.646 55.803 0.005 0.000 0.843 113 Q CB 0.120 28.861 28.738 0.005 0.000 0.927 113 Q HN 0.162 nan 8.270 nan 0.000 0.487 114 A N 0.764 123.588 122.820 0.007 0.000 2.216 114 A HA 0.031 4.351 4.320 0.000 0.000 0.214 114 A C 1.888 179.475 177.584 0.006 0.000 1.160 114 A CA 1.397 53.438 52.037 0.007 0.000 0.725 114 A CB -0.380 18.625 19.000 0.009 0.000 0.784 114 A HN 0.369 nan 8.150 nan 0.000 0.472 115 A N 0.180 123.003 122.820 0.005 0.000 1.909 115 A HA 0.088 4.409 4.320 0.000 0.000 0.210 115 A C 1.716 179.303 177.584 0.005 0.000 1.273 115 A CA 1.250 53.289 52.037 0.004 0.000 0.654 115 A CB -0.562 18.441 19.000 0.004 0.000 0.945 115 A HN 0.494 nan 8.150 nan 0.000 0.471 116 D N -0.446 119.958 120.400 0.007 0.000 2.190 116 D HA -0.279 4.362 4.640 0.000 0.000 0.200 116 D C 1.920 178.230 176.300 0.016 0.000 0.992 116 D CA 1.981 55.988 54.000 0.012 0.000 0.854 116 D CB -0.112 40.695 40.800 0.012 0.000 0.936 116 D HN 0.617 nan 8.370 nan 0.000 0.462 117 Q N -0.505 119.302 119.800 0.011 0.000 2.020 117 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 117 Q C 2.370 178.366 176.000 -0.008 0.000 0.974 117 Q CA 0.961 56.769 55.803 0.009 0.000 0.829 117 Q CB -0.165 28.576 28.738 0.006 0.000 0.894 117 Q HN 0.333 nan 8.270 nan 0.000 0.433 118 Q N -0.369 119.425 119.800 -0.010 0.000 2.197 118 Q HA -0.242 4.098 4.340 0.000 0.000 0.207 118 Q C 1.973 177.958 176.000 -0.025 0.000 0.984 118 Q CA 1.892 57.684 55.803 -0.019 0.000 0.869 118 Q CB 0.008 28.741 28.738 -0.009 0.000 0.906 118 Q HN 0.626 nan 8.270 nan 0.000 0.426 119 E N 0.715 120.907 120.200 -0.013 0.000 2.274 119 E HA -0.160 4.191 4.350 0.000 0.000 0.194 119 E C 1.662 178.249 176.600 -0.022 0.000 0.996 119 E CA 1.017 57.409 56.400 -0.013 0.000 0.840 119 E CB -0.209 29.491 29.700 -0.000 0.000 0.772 119 E HN 0.407 nan 8.360 nan 0.000 0.491 120 R N -0.809 119.679 120.500 -0.021 0.000 2.128 120 R HA 0.122 4.462 4.340 0.000 0.000 0.211 120 R C 2.430 178.661 176.300 -0.114 0.000 1.067 120 R CA 0.780 56.856 56.100 -0.040 0.000 1.010 120 R CB 0.132 30.459 30.300 0.046 0.000 0.922 120 R HN 0.437 nan 8.270 nan 0.000 0.457 121 E N 0.304 120.437 120.200 -0.112 0.000 2.058 121 E HA -0.169 4.181 4.350 0.000 0.000 0.194 121 E C 2.023 178.529 176.600 -0.157 0.000 0.997 121 E CA 1.372 57.664 56.400 -0.180 0.000 0.801 121 E CB -0.204 29.403 29.700 -0.155 0.000 0.746 121 E HN 0.449 nan 8.360 nan 0.000 0.450 122 G N 0.969 109.710 108.800 -0.099 0.000 2.433 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 122 G C 1.686 176.533 174.900 -0.088 0.000 1.186 122 G CA 0.967 46.020 45.100 -0.078 0.000 0.779 122 G HN 0.371 nan 8.290 nan 0.000 0.543 123 A N -0.009 122.759 122.820 -0.087 0.000 1.978 123 A HA 0.072 4.392 4.320 0.000 0.000 0.220 123 A C 2.317 179.822 177.584 -0.131 0.000 1.170 123 A CA 1.333 53.317 52.037 -0.088 0.000 0.636 123 A CB -0.295 18.664 19.000 -0.068 0.000 0.810 123 A HN 0.321 nan 8.150 nan 0.000 0.448 124 L N -0.274 120.841 121.223 -0.181 0.000 2.131 124 L HA -0.036 4.304 4.340 0.000 0.000 0.206 124 L C 2.255 179.011 176.870 -0.190 0.000 1.087 124 L CA 1.742 56.446 54.840 -0.228 0.000 0.767 124 L CB -1.161 40.718 42.059 -0.301 0.000 0.917 124 L HN 0.497 nan 8.230 nan 0.000 0.441 125 E N -0.711 119.394 120.200 -0.159 0.000 2.047 125 E HA -0.221 4.129 4.350 0.000 0.000 0.191 125 E C 2.280 178.821 176.600 -0.097 0.000 0.987 125 E CA 0.834 57.166 56.400 -0.114 0.000 0.799 125 E CB -0.141 29.509 29.700 -0.084 0.000 0.752 125 E HN 0.318 nan 8.360 nan 0.000 0.449 126 L N 0.931 122.099 121.223 -0.092 0.000 2.079 126 L HA -0.199 4.141 4.340 0.000 0.000 0.210 126 L C 2.265 179.073 176.870 -0.103 0.000 1.081 126 L CA 0.846 55.639 54.840 -0.078 0.000 0.752 126 L CB -0.018 42.004 42.059 -0.062 0.000 0.896 126 L HN 0.187 nan 8.230 nan 0.000 0.433 127 L N -1.195 119.939 121.223 -0.147 0.000 2.141 127 L HA -0.183 4.157 4.340 0.000 0.000 0.209 127 L C 2.671 179.395 176.870 -0.244 0.000 1.094 127 L CA 0.987 55.689 54.840 -0.229 0.000 0.763 127 L CB -0.495 41.364 42.059 -0.333 0.000 0.908 127 L HN 0.321 nan 8.230 nan 0.000 0.437 128 A N -0.227 122.485 122.820 -0.180 0.000 1.858 128 A HA -0.239 4.081 4.320 0.000 0.000 0.216 128 A C 1.965 179.496 177.584 -0.088 0.000 1.190 128 A CA 1.902 53.864 52.037 -0.126 0.000 0.617 128 A CB -0.584 18.369 19.000 -0.077 0.000 0.827 128 A HN 0.359 nan 8.150 nan 0.000 0.443 129 D N 0.008 120.364 120.400 -0.073 0.000 2.123 129 D HA -0.142 4.498 4.640 0.000 0.000 0.196 129 D C 1.990 178.259 176.300 -0.051 0.000 0.992 129 D CA 1.317 55.287 54.000 -0.051 0.000 0.833 129 D CB -0.271 40.504 40.800 -0.042 0.000 0.954 129 D HN 0.442 nan 8.370 nan 0.000 0.455 130 L N 0.319 121.501 121.223 -0.069 0.000 2.056 130 L HA -0.139 4.201 4.340 0.000 0.000 0.207 130 L C 2.566 179.399 176.870 -0.061 0.000 1.078 130 L CA 0.708 55.513 54.840 -0.058 0.000 0.749 130 L CB -0.210 41.811 42.059 -0.063 0.000 0.901 130 L HN 0.090 nan 8.230 nan 0.000 0.433 131 C N -0.524 118.714 119.300 -0.104 0.000 2.491 131 C HA -0.068 4.393 4.460 0.000 0.000 0.277 131 C C 2.476 177.444 174.990 -0.037 0.000 1.455 131 C CA 0.050 59.013 59.018 -0.092 0.000 1.758 131 C CB -0.857 26.770 27.740 -0.190 0.000 1.745 131 C HN 0.479 nan 8.230 nan 0.000 0.558 132 E N 1.669 121.854 120.200 -0.025 0.000 2.160 132 E HA -0.145 4.205 4.350 0.000 0.000 0.195 132 E C 1.033 177.639 176.600 0.009 0.000 0.991 132 E CA 0.668 57.068 56.400 0.001 0.000 0.810 132 E CB -0.084 29.615 29.700 -0.002 0.000 0.742 132 E HN 0.584 nan 8.360 nan 0.000 0.466 133 N N 0.444 119.146 118.700 0.003 0.000 2.430 133 N HA -0.017 4.723 4.740 0.000 0.000 0.265 133 N C 0.795 176.315 175.510 0.017 0.000 1.100 133 N CA 0.063 53.119 53.050 0.010 0.000 0.961 133 N CB 0.687 39.178 38.487 0.007 0.000 1.075 133 N HN 0.112 nan 8.380 nan 0.000 0.478 134 M N 2.041 121.655 119.600 0.023 0.000 2.308 134 M HA -0.299 4.181 4.480 0.000 0.000 0.257 134 M C 1.109 177.430 176.300 0.035 0.000 1.070 134 M CA 2.047 57.365 55.300 0.029 0.000 1.080 134 M CB -0.428 32.189 32.600 0.027 0.000 1.274 134 M HN 0.566 nan 8.290 nan 0.000 0.434 135 D N 0.292 120.710 120.400 0.030 0.000 2.127 135 D HA -0.183 4.457 4.640 0.000 0.000 0.190 135 D C 1.583 177.908 176.300 0.043 0.000 1.000 135 D CA 1.870 55.889 54.000 0.033 0.000 0.839 135 D CB -0.773 40.042 40.800 0.025 0.000 0.955 135 D HN 0.574 nan 8.370 nan 0.000 0.446 136 N N 0.872 119.593 118.700 0.036 0.000 2.036 136 N HA -0.174 4.566 4.740 0.000 0.000 0.195 136 N C 2.026 177.585 175.510 0.081 0.000 1.037 136 N CA 1.092 54.169 53.050 0.045 0.000 0.855 136 N CB -0.124 38.372 38.487 0.014 0.000 1.033 136 N HN 0.097 nan 8.380 nan 0.000 0.423 137 A N 1.288 124.145 122.820 0.063 0.000 1.940 137 A HA -0.093 4.227 4.320 0.000 0.000 0.219 137 A C 2.360 180.046 177.584 0.169 0.000 1.176 137 A CA 1.798 53.899 52.037 0.106 0.000 0.631 137 A CB -0.847 18.190 19.000 0.061 0.000 0.814 137 A HN 0.388 nan 8.150 nan 0.000 0.446 138 A N 0.220 123.103 122.820 0.106 0.000 1.865 138 A HA -0.219 4.101 4.320 0.000 0.000 0.217 138 A C 1.793 179.432 177.584 0.093 0.000 1.191 138 A CA 1.846 53.935 52.037 0.088 0.000 0.623 138 A CB -0.700 18.334 19.000 0.056 0.000 0.826 138 A HN 0.488 nan 8.150 nan 0.000 0.444 139 D N -1.222 119.233 120.400 0.091 0.000 2.178 139 D HA -0.134 4.506 4.640 0.000 0.000 0.201 139 D C 1.576 177.943 176.300 0.111 0.000 0.980 139 D CA 1.129 55.175 54.000 0.077 0.000 0.842 139 D CB -0.373 40.467 40.800 0.066 0.000 0.948 139 D HN 0.466 nan 8.370 nan 0.000 0.472 140 F N 1.468 121.418 119.950 0.001 0.000 2.134 140 F HA -0.224 4.304 4.527 0.003 0.000 0.299 140 F C 2.259 178.061 175.800 0.003 0.000 1.097 140 F CA 0.946 58.946 58.000 -0.001 0.000 1.264 140 F CB -0.395 38.608 39.000 0.004 0.000 1.001 140 F HN -0.027 nan 8.300 nan 0.000 0.479 141 C N 0.513 119.822 119.300 0.014 0.000 2.440 141 C HA -0.150 4.310 4.460 0.000 0.000 0.278 141 C C 2.754 177.674 174.990 -0.115 0.000 1.295 141 C CA 0.780 59.755 59.018 -0.072 0.000 1.738 141 C CB -1.052 26.720 27.740 0.053 0.000 1.987 141 C HN 0.504 nan 8.230 nan 0.000 0.492 142 Q N 0.701 120.461 119.800 -0.066 0.000 2.096 142 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 142 Q C 1.608 177.527 176.000 -0.135 0.000 0.982 142 Q CA 1.172 56.932 55.803 -0.073 0.000 0.850 142 Q CB -0.573 28.145 28.738 -0.032 0.000 0.901 142 Q HN 0.639 nan 8.270 nan 0.000 0.422 143 L N 1.190 122.315 121.223 -0.163 0.000 2.801 143 L HA 0.045 4.385 4.340 0.000 0.000 0.250 143 L C 0.443 177.131 176.870 -0.303 0.000 1.222 143 L CA 0.013 54.739 54.840 -0.191 0.000 1.054 143 L CB -0.338 41.638 42.059 -0.137 0.000 1.330 143 L HN 0.042 nan 8.230 nan 0.000 0.426 144 S N -0.657 114.811 115.700 -0.388 0.000 3.319 144 S HA -0.270 4.200 4.470 0.000 0.000 0.319 144 S C 1.847 176.158 174.600 -0.483 0.000 1.236 144 S CA 0.724 58.572 58.200 -0.586 0.000 0.964 144 S CB -1.252 61.666 63.200 -0.470 0.000 1.040 144 S HN 0.782 nan 8.310 nan 0.000 0.620 145 G N 0.717 109.124 108.800 -0.656 0.000 2.446 145 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 145 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 145 G C 1.118 175.637 174.900 -0.635 0.000 1.168 145 G CA 1.404 45.850 45.100 -1.089 0.000 0.771 145 G HN 0.528 nan 8.290 nan 0.000 0.551 146 M N 0.642 120.023 119.600 -0.365 0.000 2.267 146 M HA -0.006 4.475 4.480 0.000 0.000 0.263 146 M C 2.102 178.500 176.300 0.162 0.000 1.063 146 M CA 1.078 56.420 55.300 0.071 0.000 1.090 146 M CB -0.711 31.973 32.600 0.140 0.000 1.392 146 M HN 0.496 nan 8.290 nan 0.000 0.422 147 H N -1.657 117.365 119.070 -0.080 0.000 2.299 147 H HA -0.113 4.441 4.556 -0.003 0.000 0.302 147 H C 1.902 177.235 175.328 0.009 0.000 1.078 147 H CA 1.474 57.504 56.048 -0.031 0.000 1.323 147 H CB -0.418 29.316 29.762 -0.048 0.000 1.381 147 H HN 0.352 nan 8.280 nan 0.000 0.498 148 L N 1.157 122.468 121.223 0.148 0.000 2.187 148 L HA -0.141 4.199 4.340 0.000 0.000 0.213 148 L C 2.013 179.032 176.870 0.248 0.000 1.100 148 L CA 1.130 56.067 54.840 0.161 0.000 0.765 148 L CB -0.580 41.567 42.059 0.146 0.000 0.904 148 L HN 0.089 nan 8.230 nan 0.000 0.437 149 L N -1.344 120.012 121.223 0.221 0.000 1.993 149 L HA -0.074 4.266 4.340 0.000 0.000 0.206 149 L C 2.499 179.482 176.870 0.189 0.000 1.074 149 L CA 1.681 56.666 54.840 0.241 0.000 0.746 149 L CB -0.918 41.289 42.059 0.247 0.000 0.896 149 L HN 0.091 nan 8.230 nan 0.000 0.435 150 V N -0.303 119.688 119.914 0.129 0.000 2.255 150 V HA -0.231 3.889 4.120 0.000 0.000 0.247 150 V C 2.461 178.594 176.094 0.065 0.000 1.051 150 V CA 1.943 64.292 62.300 0.081 0.000 1.018 150 V CB -1.493 30.351 31.823 0.035 0.000 0.641 150 V HN 0.595 nan 8.190 nan 0.000 0.445 151 G N -0.895 107.938 108.800 0.054 0.000 2.464 151 G HA2 -0.243 3.717 3.960 0.000 0.000 0.214 151 G HA3 -0.243 3.717 3.960 0.000 0.000 0.214 151 G C 1.749 176.665 174.900 0.026 0.000 1.218 151 G CA 0.943 46.061 45.100 0.031 0.000 0.794 151 G HN 0.377 nan 8.290 nan 0.000 0.542 152 R N -1.315 119.203 120.500 0.029 0.000 2.055 152 R HA 0.069 4.409 4.340 0.000 0.000 0.226 152 R C 2.405 178.653 176.300 -0.088 0.000 1.135 152 R CA 0.950 57.017 56.100 -0.055 0.000 0.959 152 R CB -0.289 29.946 30.300 -0.108 0.000 0.854 152 R HN 0.458 nan 8.270 nan 0.000 0.431 153 Y N 0.062 120.376 120.300 0.024 0.000 2.231 153 Y HA -0.099 4.451 4.550 -0.001 0.000 0.294 153 Y C 2.071 177.981 175.900 0.016 0.000 1.120 153 Y CA 0.561 58.670 58.100 0.016 0.000 1.141 153 Y CB -0.145 38.326 38.460 0.019 0.000 1.022 153 Y HN 0.032 nan 8.280 nan 0.000 0.523 154 L N 0.516 121.853 121.223 0.191 0.000 2.103 154 L HA -0.286 4.054 4.340 0.000 0.000 0.215 154 L C 1.603 178.525 176.870 0.086 0.000 1.080 154 L CA 1.933 56.847 54.840 0.123 0.000 0.764 154 L CB -0.319 41.800 42.059 0.099 0.000 0.890 154 L HN 0.201 nan 8.230 nan 0.000 0.435 155 E N -1.119 119.116 120.200 0.058 0.000 2.403 155 E HA 0.240 4.590 4.350 0.000 0.000 0.188 155 E C 0.868 177.471 176.600 0.004 0.000 1.056 155 E CA 0.141 56.557 56.400 0.027 0.000 0.892 155 E CB 0.122 29.828 29.700 0.009 0.000 1.049 155 E HN 0.528 nan 8.360 nan 0.000 0.465 156 A N -0.588 122.239 122.820 0.011 0.000 2.339 156 A HA 0.265 4.585 4.320 0.000 0.000 0.272 156 A C 1.413 178.997 177.584 0.001 0.000 1.182 156 A CA 0.584 52.609 52.037 -0.019 0.000 0.819 156 A CB -0.102 18.912 19.000 0.023 0.000 1.115 156 A HN 0.380 nan 8.150 nan 0.000 0.512 157 G N -1.480 107.318 108.800 -0.004 0.000 2.576 157 G HA2 0.409 4.370 3.960 0.000 0.000 0.210 157 G HA3 0.409 4.370 3.960 0.000 0.000 0.210 157 G C 0.676 175.590 174.900 0.023 0.000 1.143 157 G CA 0.824 45.928 45.100 0.007 0.000 0.819 157 G HN 1.311 nan 8.290 nan 0.000 0.534 158 A N 0.719 123.553 122.820 0.024 0.000 2.354 158 A HA 0.672 4.992 4.320 0.000 0.000 0.281 158 A C 1.674 179.286 177.584 0.046 0.000 1.174 158 A CA 0.514 52.571 52.037 0.032 0.000 0.828 158 A CB 0.823 19.834 19.000 0.019 0.000 1.099 158 A HN 0.783 nan 8.150 nan 0.000 0.516 159 A N 3.365 126.235 122.820 0.083 0.000 1.917 159 A HA -0.050 4.270 4.320 0.000 0.000 0.219 159 A C 2.264 179.934 177.584 0.143 0.000 1.182 159 A CA 2.472 54.602 52.037 0.154 0.000 0.633 159 A CB -1.195 17.920 19.000 0.193 0.000 0.819 159 A HN 1.393 nan 8.150 nan 0.000 0.448 160 G N -0.301 108.526 108.800 0.045 0.000 2.469 160 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 160 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 160 G C 1.520 176.104 174.900 -0.527 0.000 1.150 160 G CA 1.160 46.113 45.100 -0.245 0.000 0.763 160 G HN 0.478 nan 8.290 nan 0.000 0.561 161 L N -0.748 120.348 121.223 -0.212 0.000 2.179 161 L HA 0.096 4.436 4.340 0.000 0.000 0.208 161 L C 3.080 179.898 176.870 -0.087 0.000 1.096 161 L CA 0.456 55.219 54.840 -0.128 0.000 0.779 161 L CB -0.296 41.813 42.059 0.085 0.000 0.922 161 L HN 0.124 nan 8.230 nan 0.000 0.443 162 R N 0.290 120.775 120.500 -0.026 0.000 2.064 162 R HA -0.171 4.169 4.340 0.000 0.000 0.228 162 R C 2.357 178.724 176.300 0.112 0.000 1.144 162 R CA 2.203 58.345 56.100 0.071 0.000 0.932 162 R CB -0.528 29.843 30.300 0.119 0.000 0.833 162 R HN 0.563 nan 8.270 nan 0.000 0.429 163 W N 1.177 122.506 121.300 0.048 0.000 2.374 163 W HA -0.150 4.510 4.660 0.000 0.000 0.288 163 W C 1.254 177.791 176.519 0.031 0.000 1.218 163 W CA 0.567 57.936 57.345 0.040 0.000 1.245 163 W CB -0.635 28.838 29.460 0.022 0.000 1.126 163 W HN 0.039 nan 8.180 nan 0.000 0.545 164 R N 0.993 121.291 120.500 -0.336 0.000 2.115 164 R HA -0.049 4.291 4.340 0.000 0.000 0.230 164 R C 2.723 178.957 176.300 -0.111 0.000 1.111 164 R CA 1.613 57.495 56.100 -0.363 0.000 0.976 164 R CB -0.566 29.301 30.300 -0.721 0.000 0.870 164 R HN 0.252 nan 8.270 nan 0.000 0.445 165 A N 1.196 123.975 122.820 -0.069 0.000 1.897 165 A HA -0.002 4.318 4.320 0.000 0.000 0.215 165 A C 2.358 179.992 177.584 0.083 0.000 1.181 165 A CA 1.311 53.346 52.037 -0.003 0.000 0.620 165 A CB -0.501 18.532 19.000 0.054 0.000 0.821 165 A HN 0.344 nan 8.150 nan 0.000 0.443 166 A N -0.383 122.521 122.820 0.139 0.000 1.865 166 A HA -0.259 4.061 4.320 0.000 0.000 0.217 166 A C 2.184 179.912 177.584 0.239 0.000 1.191 166 A CA 2.202 54.346 52.037 0.178 0.000 0.623 166 A CB -0.777 18.352 19.000 0.215 0.000 0.826 166 A HN 0.619 nan 8.150 nan 0.000 0.444 167 Q N -0.871 119.104 119.800 0.290 0.000 2.062 167 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 167 Q C 1.911 178.070 176.000 0.265 0.000 0.996 167 Q CA 2.214 58.216 55.803 0.332 0.000 0.859 167 Q CB -0.453 28.427 28.738 0.235 0.000 0.920 167 Q HN 0.505 nan 8.270 nan 0.000 0.415 168 L N 0.228 121.515 121.223 0.106 0.000 2.012 168 L HA -0.131 4.209 4.340 0.000 0.000 0.210 168 L C 2.111 179.012 176.870 0.051 0.000 1.073 168 L CA 1.745 56.591 54.840 0.011 0.000 0.748 168 L CB -0.676 41.321 42.059 -0.103 0.000 0.891 168 L HN 0.473 nan 8.230 nan 0.000 0.431 169 I N -0.598 120.024 120.570 0.086 0.000 2.208 169 I HA -0.267 3.903 4.170 0.000 0.000 0.245 169 I C 2.421 178.559 176.117 0.035 0.000 1.097 169 I CA 1.337 62.685 61.300 0.079 0.000 1.363 169 I CB -1.044 37.000 38.000 0.073 0.000 1.051 169 I HN 0.440 nan 8.210 nan 0.000 0.413 170 G N 0.236 109.062 108.800 0.043 0.000 2.434 170 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 170 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 170 G C 1.604 176.506 174.900 0.003 0.000 1.202 170 G CA 1.347 46.346 45.100 -0.170 0.000 0.788 170 G HN 0.280 nan 8.290 nan 0.000 0.539 171 T N 0.698 115.398 114.554 0.244 0.000 2.649 171 T HA -0.275 4.075 4.350 0.000 0.000 0.268 171 T C 2.446 177.188 174.700 0.070 0.000 1.036 171 T CA 1.599 63.809 62.100 0.182 0.000 1.157 171 T CB -0.740 68.195 68.868 0.113 0.000 0.861 171 T HN 0.371 nan 8.240 nan 0.000 0.445 172 C N 1.456 120.780 119.300 0.039 0.000 2.432 172 C HA -0.053 4.407 4.460 0.000 0.000 0.277 172 C C 3.236 178.250 174.990 0.039 0.000 1.249 172 C CA 1.024 60.066 59.018 0.040 0.000 1.725 172 C CB -1.277 26.510 27.740 0.079 0.000 2.028 172 C HN 0.582 nan 8.230 nan 0.000 0.477 173 S N -0.370 115.340 115.700 0.017 0.000 2.406 173 S HA -0.137 4.333 4.470 0.000 0.000 0.228 173 S C 0.909 175.497 174.600 -0.019 0.000 1.020 173 S CA 0.301 58.498 58.200 -0.006 0.000 0.965 173 S CB -0.516 62.661 63.200 -0.038 0.000 0.798 173 S HN 0.769 nan 8.310 nan 0.000 0.488 174 Q N 2.176 121.960 119.800 -0.028 0.000 2.520 174 Q HA -0.136 4.204 4.340 0.000 0.000 0.320 174 Q C -0.452 175.552 176.000 0.008 0.000 1.104 174 Q CA 0.264 56.055 55.803 -0.019 0.000 1.062 174 Q CB -0.200 28.553 28.738 0.025 0.000 1.005 174 Q HN 0.250 nan 8.270 nan 0.000 0.390 175 N N 1.899 120.600 118.700 0.000 0.000 2.714 175 N HA -0.169 4.571 4.740 0.000 0.000 0.250 175 N C -1.631 173.887 175.510 0.013 0.000 1.117 175 N CA 1.052 54.109 53.050 0.012 0.000 0.719 175 N CB -0.929 37.575 38.487 0.028 0.000 1.081 175 N HN 0.310 nan 8.380 nan 0.000 0.557 176 V N 0.096 120.015 119.914 0.009 0.000 2.327 176 V HA 0.501 4.621 4.120 0.000 0.000 0.272 176 V C 1.449 177.550 176.094 0.011 0.000 1.019 176 V CA -0.067 62.242 62.300 0.015 0.000 0.814 176 V CB 1.152 32.989 31.823 0.022 0.000 1.040 176 V HN 0.291 nan 8.190 nan 0.000 0.440 177 A N 4.191 127.016 122.820 0.009 0.000 1.909 177 A HA -0.265 4.055 4.320 0.000 0.000 0.221 177 A C 2.364 179.953 177.584 0.009 0.000 1.223 177 A CA 2.889 54.930 52.037 0.007 0.000 0.658 177 A CB -0.569 18.437 19.000 0.009 0.000 0.831 177 A HN 1.193 nan 8.150 nan 0.000 0.462 178 A N -0.687 122.142 122.820 0.015 0.000 1.908 178 A HA -0.087 4.233 4.320 0.000 0.000 0.218 178 A C 2.128 179.726 177.584 0.024 0.000 1.181 178 A CA 1.682 53.730 52.037 0.019 0.000 0.627 178 A CB -0.581 18.432 19.000 0.022 0.000 0.818 178 A HN 0.559 nan 8.150 nan 0.000 0.445 179 I N -0.971 119.616 120.570 0.029 0.000 2.761 179 I HA -0.205 3.965 4.170 0.000 0.000 0.261 179 I C 2.634 178.766 176.117 0.025 0.000 1.198 179 I CA 0.803 62.128 61.300 0.040 0.000 1.482 179 I CB -0.321 37.712 38.000 0.056 0.000 1.100 179 I HN 0.456 nan 8.210 nan 0.000 0.445 180 Q N 0.758 120.563 119.800 0.009 0.000 2.020 180 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 180 Q C 2.038 178.033 176.000 -0.008 0.000 0.974 180 Q CA 1.394 57.192 55.803 -0.009 0.000 0.829 180 Q CB -0.042 28.684 28.738 -0.020 0.000 0.894 180 Q HN 0.457 nan 8.270 nan 0.000 0.433 181 E N 0.697 120.895 120.200 -0.003 0.000 2.097 181 E HA -0.290 4.061 4.350 0.000 0.000 0.196 181 E C 2.052 178.648 176.600 -0.006 0.000 1.000 181 E CA 1.372 57.769 56.400 -0.004 0.000 0.804 181 E CB -0.059 29.642 29.700 0.002 0.000 0.740 181 E HN 0.321 nan 8.360 nan 0.000 0.454 182 Q N 0.621 120.422 119.800 0.002 0.000 2.079 182 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 182 Q C 2.176 178.162 176.000 -0.023 0.000 0.974 182 Q CA 1.373 57.174 55.803 -0.003 0.000 0.840 182 Q CB 0.217 28.971 28.738 0.027 0.000 0.898 182 Q HN 0.143 nan 8.270 nan 0.000 0.430 183 V N 1.114 121.025 119.914 -0.005 0.000 2.427 183 V HA -0.247 3.873 4.120 0.000 0.000 0.248 183 V C 2.357 178.437 176.094 -0.024 0.000 1.051 183 V CA 1.274 63.569 62.300 -0.008 0.000 1.048 183 V CB -0.546 31.282 31.823 0.010 0.000 0.666 183 V HN 0.373 nan 8.190 nan 0.000 0.456 184 L N 0.732 121.941 121.223 -0.023 0.000 1.994 184 L HA -0.101 4.239 4.340 0.000 0.000 0.208 184 L C 2.711 179.563 176.870 -0.029 0.000 1.071 184 L CA 1.934 56.759 54.840 -0.024 0.000 0.745 184 L CB -1.245 40.801 42.059 -0.022 0.000 0.892 184 L HN 0.471 nan 8.230 nan 0.000 0.431 185 G N 0.080 108.859 108.800 -0.034 0.000 2.462 185 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 185 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 185 G C 1.403 176.264 174.900 -0.065 0.000 1.121 185 G CA 0.446 45.519 45.100 -0.044 0.000 0.758 185 G HN 0.318 nan 8.290 nan 0.000 0.559 186 L N 0.731 121.904 121.223 -0.084 0.000 2.627 186 L HA 0.255 4.595 4.340 0.000 0.000 0.232 186 L C 1.699 178.534 176.870 -0.058 0.000 1.150 186 L CA 0.138 54.915 54.840 -0.104 0.000 0.917 186 L CB -0.641 41.327 42.059 -0.152 0.000 1.104 186 L HN 0.272 nan 8.230 nan 0.000 0.445 187 G N 0.889 109.665 108.800 -0.040 0.000 2.338 187 G HA2 -0.314 3.647 3.960 0.000 0.000 0.296 187 G HA3 -0.314 3.647 3.960 0.000 0.000 0.296 187 G C 0.985 175.878 174.900 -0.012 0.000 1.040 187 G CA 0.471 45.558 45.100 -0.023 0.000 1.004 187 G HN 0.504 nan 8.290 nan 0.000 0.509 188 A N -0.340 122.475 122.820 -0.009 0.000 1.874 188 A HA 0.297 4.617 4.320 0.000 0.000 0.214 188 A C 2.407 179.997 177.584 0.011 0.000 1.189 188 A CA 1.854 53.893 52.037 0.004 0.000 0.615 188 A CB -0.287 18.717 19.000 0.006 0.000 0.830 188 A HN 1.210 nan 8.150 nan 0.000 0.443 189 L N 0.309 121.536 121.223 0.007 0.000 2.123 189 L HA -0.259 4.081 4.340 0.000 0.000 0.217 189 L C 2.458 179.349 176.870 0.035 0.000 1.081 189 L CA 2.586 57.440 54.840 0.023 0.000 0.772 189 L CB -0.669 41.409 42.059 0.031 0.000 0.890 189 L HN 0.585 nan 8.230 nan 0.000 0.437 190 R N -0.793 119.719 120.500 0.020 0.000 2.093 190 R HA -0.094 4.247 4.340 0.000 0.000 0.224 190 R C 2.184 178.495 176.300 0.018 0.000 1.101 190 R CA 1.367 57.475 56.100 0.014 0.000 0.979 190 R CB -0.109 30.192 30.300 0.002 0.000 0.877 190 R HN 0.306 nan 8.270 nan 0.000 0.441 191 K N 0.132 120.544 120.400 0.020 0.000 2.116 191 K HA 0.008 4.328 4.320 0.000 0.000 0.203 191 K C 2.024 178.646 176.600 0.037 0.000 1.052 191 K CA 1.163 57.465 56.287 0.026 0.000 0.952 191 K CB -0.062 32.455 32.500 0.028 0.000 0.729 191 K HN 0.151 nan 8.250 nan 0.000 0.446 192 L N 1.011 122.258 121.223 0.039 0.000 1.976 192 L HA -0.216 4.124 4.340 0.000 0.000 0.209 192 L C 2.406 179.307 176.870 0.052 0.000 1.071 192 L CA 1.292 56.159 54.840 0.046 0.000 0.746 192 L CB -0.556 41.523 42.059 0.033 0.000 0.890 192 L HN 0.166 nan 8.230 nan 0.000 0.432 193 L N -0.506 120.751 121.223 0.056 0.000 2.043 193 L HA -0.293 4.047 4.340 0.000 0.000 0.212 193 L C 2.911 179.806 176.870 0.041 0.000 1.075 193 L CA 1.342 56.219 54.840 0.062 0.000 0.752 193 L CB -0.496 41.600 42.059 0.061 0.000 0.891 193 L HN 0.301 nan 8.230 nan 0.000 0.432 194 R N 0.418 120.937 120.500 0.031 0.000 2.082 194 R HA -0.197 4.143 4.340 0.000 0.000 0.234 194 R C 2.393 178.712 176.300 0.033 0.000 1.136 194 R CA 1.674 57.788 56.100 0.025 0.000 0.935 194 R CB -0.423 29.890 30.300 0.021 0.000 0.842 194 R HN 0.278 nan 8.270 nan 0.000 0.430 195 L N 1.003 122.251 121.223 0.042 0.000 2.021 195 L HA -0.280 4.060 4.340 0.000 0.000 0.215 195 L C 2.715 179.615 176.870 0.050 0.000 1.074 195 L CA 1.473 56.344 54.840 0.051 0.000 0.760 195 L CB -0.531 41.567 42.059 0.065 0.000 0.889 195 L HN 0.409 nan 8.230 nan 0.000 0.433 196 L N -0.428 120.826 121.223 0.052 0.000 1.989 196 L HA -0.299 4.041 4.340 0.000 0.000 0.211 196 L C 2.222 179.116 176.870 0.039 0.000 1.071 196 L CA 1.785 56.655 54.840 0.050 0.000 0.749 196 L CB -0.383 41.711 42.059 0.060 0.000 0.890 196 L HN 0.354 nan 8.230 nan 0.000 0.431 197 D N 0.151 120.572 120.400 0.035 0.000 2.312 197 D HA -0.090 4.551 4.640 0.000 0.000 0.211 197 D C 0.510 176.822 176.300 0.021 0.000 0.964 197 D CA 0.630 54.645 54.000 0.025 0.000 0.877 197 D CB 0.300 41.110 40.800 0.018 0.000 0.924 197 D HN 0.474 nan 8.370 nan 0.000 0.515 198 R N 0.355 120.869 120.500 0.024 0.000 2.714 198 R HA 0.215 4.555 4.340 0.000 0.000 0.214 198 R C -1.284 175.032 176.300 0.026 0.000 1.474 198 R CA -0.494 55.619 56.100 0.021 0.000 1.435 198 R CB -0.378 29.932 30.300 0.016 0.000 1.517 198 R HN -0.174 nan 8.270 nan 0.000 0.748 199 D N 0.726 121.144 120.400 0.030 0.000 2.342 199 D HA 0.433 5.073 4.640 0.000 0.000 0.243 199 D C 0.511 176.830 176.300 0.032 0.000 1.019 199 D CA -0.305 53.718 54.000 0.037 0.000 0.864 199 D CB 2.410 43.241 40.800 0.052 0.000 1.315 199 D HN 0.305 nan 8.370 nan 0.000 0.468 200 A N 2.267 125.107 122.820 0.034 0.000 2.168 200 A HA 0.039 4.359 4.320 0.000 0.000 0.215 200 A C 1.119 178.720 177.584 0.030 0.000 1.152 200 A CA 0.187 52.241 52.037 0.029 0.000 0.716 200 A CB -0.166 18.851 19.000 0.030 0.000 0.794 200 A HN 0.507 nan 8.150 nan 0.000 0.465 201 C N 0.625 119.949 119.300 0.040 0.000 2.271 201 C HA 0.426 4.886 4.460 0.000 0.000 0.323 201 C C 0.836 175.832 174.990 0.010 0.000 1.245 201 C CA -0.988 58.052 59.018 0.036 0.000 1.548 201 C CB -0.417 27.371 27.740 0.080 0.000 2.214 201 C HN 0.543 nan 8.230 nan 0.000 0.477 202 D N 2.607 122.996 120.400 -0.019 0.000 2.182 202 D HA -0.114 4.526 4.640 0.000 0.000 0.201 202 D C 1.918 178.173 176.300 -0.076 0.000 0.986 202 D CA 1.675 55.652 54.000 -0.040 0.000 0.847 202 D CB 0.130 40.900 40.800 -0.050 0.000 0.942 202 D HN 0.727 nan 8.370 nan 0.000 0.467 203 T N 0.489 114.966 114.554 -0.128 0.000 2.777 203 T HA -0.078 4.272 4.350 0.000 0.000 0.266 203 T C 2.311 176.927 174.700 -0.140 0.000 1.040 203 T CA 0.614 62.555 62.100 -0.266 0.000 1.141 203 T CB -0.178 68.352 68.868 -0.564 0.000 0.868 203 T HN 0.001 nan 8.240 nan 0.000 0.444 204 V N 1.692 121.618 119.914 0.019 0.000 2.343 204 V HA -0.182 3.938 4.120 0.000 0.000 0.247 204 V C 2.572 178.722 176.094 0.093 0.000 1.051 204 V CA 1.588 63.977 62.300 0.148 0.000 1.036 204 V CB -0.625 31.299 31.823 0.170 0.000 0.654 204 V HN 0.396 nan 8.190 nan 0.000 0.451 205 R N -0.263 120.265 120.500 0.047 0.000 2.105 205 R HA -0.116 4.224 4.340 0.000 0.000 0.239 205 R C 2.214 178.535 176.300 0.036 0.000 1.135 205 R CA 1.404 57.528 56.100 0.040 0.000 0.967 205 R CB -0.549 29.763 30.300 0.020 0.000 0.861 205 R HN 0.424 nan 8.270 nan 0.000 0.442 206 V N 1.228 121.144 119.914 0.003 0.000 2.379 206 V HA -0.171 3.949 4.120 0.000 0.000 0.245 206 V C 2.072 178.203 176.094 0.062 0.000 1.044 206 V CA 1.493 63.791 62.300 -0.004 0.000 1.036 206 V CB -0.263 31.511 31.823 -0.081 0.000 0.664 206 V HN 0.168 nan 8.190 nan 0.000 0.453 207 K N 0.450 120.897 120.400 0.079 0.000 2.217 207 K HA 0.088 4.408 4.320 0.000 0.000 0.202 207 K C 2.182 178.937 176.600 0.257 0.000 1.051 207 K CA 1.271 57.681 56.287 0.205 0.000 0.952 207 K CB -0.616 32.031 32.500 0.245 0.000 0.736 207 K HN 0.461 nan 8.250 nan 0.000 0.453 208 A N 1.429 124.347 122.820 0.163 0.000 1.855 208 A HA -0.133 4.187 4.320 0.000 0.000 0.215 208 A C 2.151 179.786 177.584 0.085 0.000 1.191 208 A CA 1.106 53.214 52.037 0.118 0.000 0.613 208 A CB -0.595 18.461 19.000 0.094 0.000 0.829 208 A HN 0.210 nan 8.150 nan 0.000 0.442 209 L N -1.018 120.258 121.223 0.088 0.000 2.079 209 L HA -0.148 4.192 4.340 0.000 0.000 0.210 209 L C 2.154 179.059 176.870 0.058 0.000 1.081 209 L CA 2.349 57.228 54.840 0.064 0.000 0.752 209 L CB -1.032 41.068 42.059 0.067 0.000 0.896 209 L HN 0.461 nan 8.230 nan 0.000 0.433 210 F N 0.510 120.462 119.950 0.003 0.000 2.095 210 F HA -0.178 4.350 4.527 0.001 0.000 0.298 210 F C 2.250 178.053 175.800 0.006 0.000 1.104 210 F CA 1.728 59.729 58.000 0.001 0.000 1.232 210 F CB -0.900 38.096 39.000 -0.006 0.000 0.987 210 F HN 0.137 nan 8.300 nan 0.000 0.475 211 A N 0.995 123.628 122.820 -0.312 0.000 1.877 211 A HA -0.129 4.191 4.320 0.000 0.000 0.216 211 A C 2.363 179.782 177.584 -0.274 0.000 1.186 211 A CA 1.951 53.780 52.037 -0.347 0.000 0.620 211 A CB -1.281 17.676 19.000 -0.072 0.000 0.822 211 A HN 0.514 nan 8.150 nan 0.000 0.443 212 I N -0.663 119.804 120.570 -0.171 0.000 2.127 212 I HA -0.271 3.899 4.170 0.000 0.000 0.241 212 I C 2.865 178.823 176.117 -0.265 0.000 1.075 212 I CA 1.697 62.889 61.300 -0.180 0.000 1.334 212 I CB -0.397 37.533 38.000 -0.116 0.000 1.040 212 I HN 0.420 nan 8.210 nan 0.000 0.405 213 S N 0.042 115.602 115.700 -0.233 0.000 2.359 213 S HA -0.232 4.238 4.470 0.000 0.000 0.224 213 S C 2.134 176.607 174.600 -0.212 0.000 1.035 213 S CA 1.757 59.838 58.200 -0.199 0.000 1.018 213 S CB -0.430 62.740 63.200 -0.049 0.000 0.876 213 S HN 0.540 nan 8.310 nan 0.000 0.448 214 C N 0.895 120.012 119.300 -0.305 0.000 2.430 214 C HA 0.156 4.617 4.460 0.000 0.000 0.288 214 C C 2.246 177.122 174.990 -0.190 0.000 1.448 214 C CA 0.366 59.221 59.018 -0.273 0.000 1.784 214 C CB -1.545 25.923 27.740 -0.453 0.000 1.776 214 C HN 0.563 nan 8.230 nan 0.000 0.547 215 L N -0.006 121.097 121.223 -0.199 0.000 2.425 215 L HA 0.059 4.399 4.340 0.000 0.000 0.215 215 L C 2.356 179.130 176.870 -0.160 0.000 1.065 215 L CA 0.743 55.492 54.840 -0.153 0.000 0.842 215 L CB -0.192 41.784 42.059 -0.138 0.000 1.033 215 L HN 0.320 nan 8.230 nan 0.000 0.474 216 V N -2.934 116.839 119.914 -0.235 0.000 3.644 216 V HA 0.185 4.305 4.120 0.000 0.000 0.267 216 V C 1.084 177.061 176.094 -0.194 0.000 1.277 216 V CA -0.254 61.893 62.300 -0.255 0.000 1.096 216 V CB -0.313 31.223 31.823 -0.480 0.000 0.828 216 V HN 0.148 nan 8.190 nan 0.000 0.446 217 R N 1.708 122.111 120.500 -0.162 0.000 2.401 217 R HA 0.227 4.567 4.340 0.000 0.000 0.299 217 R C 0.650 176.922 176.300 -0.047 0.000 1.064 217 R CA 0.383 56.420 56.100 -0.105 0.000 1.000 217 R CB 0.124 30.369 30.300 -0.092 0.000 0.973 217 R HN 0.406 nan 8.270 nan 0.000 0.438 218 E N 0.623 120.823 120.200 -0.001 0.000 2.805 218 E HA -0.268 4.083 4.350 0.000 0.000 0.266 218 E C -0.594 176.020 176.600 0.023 0.000 1.092 218 E CA 1.153 57.573 56.400 0.034 0.000 0.781 218 E CB -1.025 28.686 29.700 0.017 0.000 1.379 218 E HN 0.512 nan 8.360 nan 0.000 0.433 219 Q N 0.223 120.023 119.800 0.000 0.000 2.523 219 Q HA 0.333 4.674 4.340 0.000 0.000 0.251 219 Q C 0.594 176.594 176.000 -0.000 0.000 1.033 219 Q CA -0.178 55.621 55.803 -0.008 0.000 0.746 219 Q CB 1.386 30.101 28.738 -0.039 0.000 1.189 219 Q HN -0.010 nan 8.270 nan 0.000 0.508 220 E N 3.128 123.353 120.200 0.042 0.000 2.065 220 E HA -0.233 4.117 4.350 0.000 0.000 0.201 220 E C 1.257 177.873 176.600 0.026 0.000 1.016 220 E CA 2.378 58.816 56.400 0.063 0.000 0.818 220 E CB -0.112 29.638 29.700 0.084 0.000 0.749 220 E HN 0.751 nan 8.360 nan 0.000 0.453 221 A N -0.185 122.645 122.820 0.016 0.000 1.978 221 A HA -0.081 4.239 4.320 0.000 0.000 0.220 221 A C 2.404 179.985 177.584 -0.004 0.000 1.170 221 A CA 1.871 53.913 52.037 0.008 0.000 0.636 221 A CB -1.148 17.854 19.000 0.004 0.000 0.810 221 A HN 0.422 nan 8.150 nan 0.000 0.448 222 G N -0.625 108.162 108.800 -0.020 0.000 2.430 222 G HA2 0.000 3.960 3.960 0.000 0.000 0.216 222 G HA3 0.000 3.960 3.960 0.000 0.000 0.216 222 G C 1.402 176.278 174.900 -0.039 0.000 1.146 222 G CA 0.953 46.029 45.100 -0.039 0.000 0.793 222 G HN 0.488 nan 8.290 nan 0.000 0.537 223 L N -0.039 121.150 121.223 -0.057 0.000 2.141 223 L HA 0.171 4.511 4.340 0.000 0.000 0.209 223 L C 2.374 179.252 176.870 0.012 0.000 1.094 223 L CA 1.190 55.993 54.840 -0.062 0.000 0.763 223 L CB -0.326 41.639 42.059 -0.157 0.000 0.908 223 L HN 0.080 nan 8.230 nan 0.000 0.437 224 L N -0.629 120.599 121.223 0.009 0.000 2.044 224 L HA -0.125 4.215 4.340 0.000 0.000 0.205 224 L C 2.629 179.497 176.870 -0.003 0.000 1.075 224 L CA 1.796 56.640 54.840 0.007 0.000 0.747 224 L CB -1.129 40.941 42.059 0.018 0.000 0.903 224 L HN 0.444 nan 8.230 nan 0.000 0.435 225 Q N -1.537 118.270 119.800 0.012 0.000 2.234 225 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 225 Q C 2.185 178.200 176.000 0.024 0.000 0.980 225 Q CA 1.538 57.346 55.803 0.008 0.000 0.869 225 Q CB -0.131 28.614 28.738 0.012 0.000 0.912 225 Q HN 0.400 nan 8.270 nan 0.000 0.436 226 F N 0.465 120.326 119.950 -0.148 0.000 2.074 226 F HA -0.134 4.392 4.527 -0.001 0.000 0.293 226 F C 1.669 177.312 175.800 -0.260 0.000 1.116 226 F CA 1.288 59.166 58.000 -0.203 0.000 1.212 226 F CB -0.423 38.425 39.000 -0.252 0.000 0.998 226 F HN 0.017 nan 8.300 nan 0.000 0.471 227 L N 0.218 121.221 121.223 -0.366 0.000 2.012 227 L HA -0.249 4.091 4.340 0.000 0.000 0.210 227 L C 2.617 179.290 176.870 -0.329 0.000 1.073 227 L CA 1.628 56.167 54.840 -0.502 0.000 0.748 227 L CB -0.829 41.032 42.059 -0.331 0.000 0.891 227 L HN 0.082 nan 8.230 nan 0.000 0.431 228 R N 0.105 120.491 120.500 -0.190 0.000 2.200 228 R HA -0.112 4.228 4.340 0.000 0.000 0.234 228 R C 1.638 177.851 176.300 -0.145 0.000 1.127 228 R CA 0.984 57.007 56.100 -0.128 0.000 0.989 228 R CB -0.294 29.962 30.300 -0.072 0.000 0.869 228 R HN 0.380 nan 8.270 nan 0.000 0.459 229 L N 0.700 121.803 121.223 -0.200 0.000 2.728 229 L HA 0.069 4.409 4.340 0.000 0.000 0.235 229 L C -0.111 176.608 176.870 -0.251 0.000 1.197 229 L CA -0.105 54.628 54.840 -0.178 0.000 0.992 229 L CB 0.082 42.068 42.059 -0.122 0.000 1.263 229 L HN 0.094 nan 8.230 nan 0.000 0.484 230 D N -0.098 120.122 120.400 -0.300 0.000 2.870 230 D HA -0.184 4.456 4.640 0.000 0.000 0.228 230 D C 1.486 177.516 176.300 -0.450 0.000 1.147 230 D CA 0.789 54.617 54.000 -0.287 0.000 0.757 230 D CB -0.772 39.931 40.800 -0.161 0.000 1.091 230 D HN 0.450 nan 8.370 nan 0.000 0.429 231 G N -0.206 108.040 108.800 -0.923 0.000 2.513 231 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 231 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 231 G C 1.366 175.794 174.900 -0.787 0.000 1.160 231 G CA 0.993 45.110 45.100 -1.638 0.000 0.767 231 G HN 0.397 nan 8.290 nan 0.000 0.571 232 F N 1.360 121.014 119.950 -0.494 0.000 2.494 232 F HA 0.051 4.579 4.527 0.001 0.000 0.298 232 F C 2.817 178.546 175.800 -0.118 0.000 1.106 232 F CA 0.916 58.807 58.000 -0.182 0.000 1.452 232 F CB -0.155 38.753 39.000 -0.153 0.000 1.085 232 F HN 0.111 nan 8.300 nan 0.000 0.569 233 S N -0.934 114.772 115.700 0.010 0.000 2.456 233 S HA -0.002 4.468 4.470 0.000 0.000 0.224 233 S C 2.228 176.831 174.600 0.005 0.000 1.035 233 S CA 0.425 58.630 58.200 0.009 0.000 0.940 233 S CB -0.039 63.148 63.200 -0.023 0.000 0.799 233 S HN 0.104 nan 8.310 nan 0.000 0.508 234 V N 2.070 121.970 119.914 -0.024 0.000 2.427 234 V HA -0.098 4.022 4.120 0.000 0.000 0.248 234 V C 2.193 178.325 176.094 0.064 0.000 1.051 234 V CA 1.135 63.442 62.300 0.012 0.000 1.048 234 V CB -0.630 31.200 31.823 0.011 0.000 0.666 234 V HN 0.319 nan 8.190 nan 0.000 0.456 235 L N -0.236 121.053 121.223 0.110 0.000 1.932 235 L HA -0.197 4.144 4.340 0.000 0.000 0.217 235 L C 2.410 179.342 176.870 0.103 0.000 1.077 235 L CA 2.381 57.315 54.840 0.157 0.000 0.765 235 L CB -0.726 41.495 42.059 0.270 0.000 0.888 235 L HN 0.225 nan 8.230 nan 0.000 0.433 236 M N -1.135 118.522 119.600 0.096 0.000 2.143 236 M HA -0.311 4.169 4.480 0.000 0.000 0.258 236 M C 2.371 178.695 176.300 0.040 0.000 1.071 236 M CA 1.754 57.089 55.300 0.058 0.000 1.088 236 M CB -0.198 32.426 32.600 0.041 0.000 1.360 236 M HN 0.259 nan 8.290 nan 0.000 0.404 237 R N -0.644 119.878 120.500 0.036 0.000 2.152 237 R HA -0.094 4.246 4.340 0.000 0.000 0.232 237 R C 2.133 178.447 176.300 0.025 0.000 1.117 237 R CA 1.203 57.318 56.100 0.025 0.000 0.981 237 R CB -0.303 30.009 30.300 0.020 0.000 0.870 237 R HN 0.478 nan 8.270 nan 0.000 0.451 238 A N 1.012 123.852 122.820 0.034 0.000 1.872 238 A HA -0.122 4.198 4.320 0.000 0.000 0.214 238 A C 2.141 179.734 177.584 0.014 0.000 1.187 238 A CA 0.979 53.032 52.037 0.026 0.000 0.614 238 A CB -0.315 18.708 19.000 0.038 0.000 0.826 238 A HN 0.153 nan 8.150 nan 0.000 0.442 239 M N -0.402 119.213 119.600 0.024 0.000 2.195 239 M HA -0.240 4.240 4.480 0.000 0.000 0.260 239 M C 2.010 178.319 176.300 0.015 0.000 1.066 239 M CA 1.540 56.851 55.300 0.018 0.000 1.089 239 M CB -0.685 31.936 32.600 0.036 0.000 1.377 239 M HN 0.486 nan 8.290 nan 0.000 0.411 240 Q N -0.068 119.742 119.800 0.017 0.000 2.472 240 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 240 Q C 0.446 176.451 176.000 0.009 0.000 0.958 240 Q CA 0.281 56.092 55.803 0.014 0.000 0.932 240 Q CB 0.065 28.812 28.738 0.014 0.000 1.007 240 Q HN 0.508 nan 8.270 nan 0.000 0.508 241 Q N 1.014 120.816 119.800 0.004 0.000 2.394 241 Q HA 0.030 4.371 4.340 0.000 0.000 0.248 241 Q C -0.213 175.783 176.000 -0.006 0.000 0.992 241 Q CA 0.301 56.103 55.803 -0.001 0.000 0.888 241 Q CB 0.728 29.464 28.738 -0.005 0.000 1.257 241 Q HN 0.207 nan 8.270 nan 0.000 0.462 242 Q N 1.537 121.333 119.800 -0.006 0.000 3.247 242 Q HA 0.280 4.620 4.340 0.000 0.000 0.326 242 Q C -1.338 174.651 176.000 -0.018 0.000 1.402 242 Q CA -0.150 55.649 55.803 -0.007 0.000 0.994 242 Q CB -0.011 28.726 28.738 -0.001 0.000 1.647 242 Q HN 0.252 nan 8.270 nan 0.000 0.523 243 V N 2.893 122.789 119.914 -0.032 0.000 2.498 243 V HA 0.061 4.181 4.120 0.000 0.000 0.283 243 V C 0.673 176.718 176.094 -0.081 0.000 1.015 243 V CA -0.764 61.506 62.300 -0.050 0.000 0.867 243 V CB 1.363 33.158 31.823 -0.047 0.000 1.025 243 V HN 0.500 nan 8.190 nan 0.000 0.441 244 Q N 2.872 122.620 119.800 -0.087 0.000 1.978 244 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 244 Q C 2.002 177.870 176.000 -0.220 0.000 1.013 244 Q CA 2.046 57.762 55.803 -0.145 0.000 0.869 244 Q CB -0.048 28.634 28.738 -0.094 0.000 0.953 244 Q HN 0.640 nan 8.270 nan 0.000 0.415 245 K N 0.331 120.635 120.400 -0.161 0.000 2.189 245 K HA -0.166 4.154 4.320 0.000 0.000 0.207 245 K C 2.238 178.752 176.600 -0.144 0.000 1.046 245 K CA 0.960 57.154 56.287 -0.155 0.000 0.928 245 K CB -0.345 32.081 32.500 -0.124 0.000 0.720 245 K HN 0.291 nan 8.250 nan 0.000 0.458 246 L N 0.799 121.950 121.223 -0.120 0.000 2.109 246 L HA -0.167 4.173 4.340 0.000 0.000 0.207 246 L C 2.392 179.197 176.870 -0.108 0.000 1.086 246 L CA 1.234 56.027 54.840 -0.078 0.000 0.760 246 L CB -0.273 41.757 42.059 -0.048 0.000 0.910 246 L HN 0.195 nan 8.230 nan 0.000 0.437 247 K N -0.166 120.117 120.400 -0.196 0.000 2.026 247 K HA -0.159 4.161 4.320 0.000 0.000 0.208 247 K C 2.008 178.356 176.600 -0.419 0.000 1.048 247 K CA 1.780 57.905 56.287 -0.270 0.000 0.929 247 K CB -0.373 31.911 32.500 -0.360 0.000 0.713 247 K HN 0.286 nan 8.250 nan 0.000 0.439 248 V N -0.302 119.208 119.914 -0.672 0.000 2.270 248 V HA -0.207 3.913 4.120 0.000 0.000 0.245 248 V C 2.089 178.162 176.094 -0.035 0.000 1.043 248 V CA 1.537 63.545 62.300 -0.487 0.000 1.014 248 V CB -0.668 30.922 31.823 -0.390 0.000 0.645 248 V HN 0.133 nan 8.190 nan 0.000 0.447 249 K N 0.647 121.018 120.400 -0.049 0.000 2.103 249 K HA -0.123 4.197 4.320 0.000 0.000 0.207 249 K C 2.434 179.112 176.600 0.130 0.000 1.048 249 K CA 1.898 58.222 56.287 0.062 0.000 0.930 249 K CB -0.306 32.214 32.500 0.034 0.000 0.716 249 K HN 0.605 nan 8.250 nan 0.000 0.444 250 S N 0.191 115.932 115.700 0.069 0.000 2.357 250 S HA -0.095 4.375 4.470 0.000 0.000 0.221 250 S C 2.022 176.691 174.600 0.114 0.000 1.031 250 S CA 1.049 59.302 58.200 0.088 0.000 0.982 250 S CB -0.163 63.074 63.200 0.061 0.000 0.853 250 S HN 0.454 nan 8.310 nan 0.000 0.458 251 A N 1.218 124.124 122.820 0.143 0.000 1.902 251 A HA -0.095 4.225 4.320 0.000 0.000 0.217 251 A C 1.901 179.593 177.584 0.180 0.000 1.181 251 A CA 1.529 53.685 52.037 0.199 0.000 0.623 251 A CB -0.931 18.283 19.000 0.356 0.000 0.818 251 A HN 0.497 nan 8.150 nan 0.000 0.443 252 F N 0.341 120.295 119.950 0.005 0.000 2.095 252 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 252 F C 1.831 177.554 175.800 -0.129 0.000 1.104 252 F CA 1.960 59.822 58.000 -0.229 0.000 1.232 252 F CB -0.350 38.484 39.000 -0.278 0.000 0.987 252 F HN 0.212 nan 8.300 nan 0.000 0.475 253 L N -0.049 121.103 121.223 -0.119 0.000 2.093 253 L HA -0.079 4.261 4.340 0.000 0.000 0.208 253 L C 2.116 178.903 176.870 -0.139 0.000 1.085 253 L CA 1.514 56.232 54.840 -0.203 0.000 0.755 253 L CB -1.118 40.917 42.059 -0.039 0.000 0.904 253 L HN 0.332 nan 8.230 nan 0.000 0.435 254 L N -0.372 120.834 121.223 -0.029 0.000 2.046 254 L HA -0.218 4.122 4.340 0.000 0.000 0.208 254 L C 2.554 179.398 176.870 -0.043 0.000 1.077 254 L CA 2.060 56.914 54.840 0.024 0.000 0.747 254 L CB -0.917 41.166 42.059 0.041 0.000 0.896 254 L HN 0.558 nan 8.230 nan 0.000 0.432 255 Q N -0.560 119.184 119.800 -0.092 0.000 2.096 255 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 255 Q C 2.153 178.072 176.000 -0.134 0.000 0.982 255 Q CA 2.013 57.752 55.803 -0.107 0.000 0.850 255 Q CB -0.323 28.372 28.738 -0.072 0.000 0.901 255 Q HN 0.751 nan 8.270 nan 0.000 0.422 256 N N -0.109 118.446 118.700 -0.242 0.000 2.028 256 N HA -0.182 4.558 4.740 0.000 0.000 0.194 256 N C 1.880 177.352 175.510 -0.064 0.000 1.050 256 N CA 1.190 54.115 53.050 -0.208 0.000 0.848 256 N CB -0.092 38.190 38.487 -0.342 0.000 1.038 256 N HN 0.198 nan 8.380 nan 0.000 0.423 257 L N 1.709 122.909 121.223 -0.039 0.000 2.089 257 L HA -0.112 4.228 4.340 0.000 0.000 0.213 257 L C 2.470 179.428 176.870 0.147 0.000 1.079 257 L CA 1.114 55.997 54.840 0.072 0.000 0.758 257 L CB -1.064 41.067 42.059 0.120 0.000 0.891 257 L HN 0.302 nan 8.230 nan 0.000 0.433 258 L N -2.161 119.102 121.223 0.066 0.000 2.141 258 L HA -0.181 4.159 4.340 0.000 0.000 0.209 258 L C 2.326 179.206 176.870 0.016 0.000 1.094 258 L CA 0.359 55.217 54.840 0.030 0.000 0.763 258 L CB -0.282 41.748 42.059 -0.049 0.000 0.908 258 L HN 0.077 nan 8.230 nan 0.000 0.437 259 V N -0.187 119.734 119.914 0.012 0.000 2.244 259 V HA -0.196 3.924 4.120 0.000 0.000 0.244 259 V C 2.444 178.537 176.094 -0.001 0.000 1.042 259 V CA 2.089 64.389 62.300 -0.000 0.000 1.006 259 V CB -1.147 30.676 31.823 0.000 0.000 0.641 259 V HN 0.541 nan 8.190 nan 0.000 0.446 260 G N -1.310 107.517 108.800 0.046 0.000 2.650 260 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 260 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 260 G C 0.315 174.996 174.900 -0.366 0.000 1.136 260 G CA 0.303 45.353 45.100 -0.082 0.000 0.789 260 G HN 0.691 nan 8.290 nan 0.000 0.536 261 H N -1.093 117.957 119.070 -0.035 0.000 2.490 261 H HA 0.310 4.866 4.556 -0.000 0.000 0.230 261 H C -2.152 173.100 175.328 -0.126 0.000 1.417 261 H CA -1.476 54.519 56.048 -0.088 0.000 1.449 261 H CB 1.524 31.253 29.762 -0.055 0.000 1.649 261 H HN 0.017 nan 8.280 nan 0.000 0.519 262 P HA -0.127 nan 4.420 nan 0.000 0.234 262 P C 1.506 178.705 177.300 -0.169 0.000 1.167 262 P CA 0.661 63.687 63.100 -0.123 0.000 0.763 262 P CB 0.471 32.103 31.700 -0.114 0.000 0.835 263 E N -0.932 119.164 120.200 -0.174 0.000 2.268 263 E HA -0.211 4.140 4.350 0.000 0.000 0.195 263 E C 0.839 177.362 176.600 -0.128 0.000 0.995 263 E CA 1.233 57.533 56.400 -0.165 0.000 0.836 263 E CB -0.926 28.661 29.700 -0.189 0.000 0.763 263 E HN 0.416 nan 8.360 nan 0.000 0.491 264 H N 1.322 120.388 119.070 -0.007 0.000 2.539 264 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 264 H C 1.515 176.735 175.328 -0.180 0.000 0.982 264 H CA 0.383 56.420 56.048 -0.017 0.000 1.146 264 H CB 0.219 30.045 29.762 0.108 0.000 1.382 264 H HN 0.230 nan 8.280 nan 0.000 0.577 265 K N 0.315 120.562 120.400 -0.254 0.000 2.032 265 K HA -0.190 4.130 4.320 0.000 0.000 0.218 265 K C 2.312 178.719 176.600 -0.322 0.000 1.054 265 K CA 1.577 57.517 56.287 -0.578 0.000 0.941 265 K CB -0.399 31.219 32.500 -1.471 0.000 0.720 265 K HN 0.288 nan 8.250 nan 0.000 0.449 266 G N 0.726 109.504 108.800 -0.036 0.000 2.545 266 G HA2 -0.362 3.599 3.960 0.000 0.000 0.217 266 G HA3 -0.362 3.599 3.960 0.000 0.000 0.217 266 G C 1.541 176.524 174.900 0.137 0.000 1.218 266 G CA 1.807 47.120 45.100 0.355 0.000 0.787 266 G HN 0.456 nan 8.290 nan 0.000 0.571 267 T N 0.053 114.659 114.554 0.086 0.000 2.918 267 T HA -0.034 4.316 4.350 0.000 0.000 0.271 267 T C 2.371 177.036 174.700 -0.058 0.000 1.104 267 T CA 1.459 63.581 62.100 0.036 0.000 1.114 267 T CB -0.194 68.714 68.868 0.068 0.000 0.855 267 T HN 0.205 nan 8.240 nan 0.000 0.518 268 L N -0.302 120.839 121.223 -0.137 0.000 2.102 268 L HA 0.063 4.403 4.340 0.000 0.000 0.202 268 L C 3.132 179.937 176.870 -0.108 0.000 1.076 268 L CA 0.879 55.573 54.840 -0.243 0.000 0.761 268 L CB -0.538 41.296 42.059 -0.374 0.000 0.921 268 L HN 0.364 nan 8.230 nan 0.000 0.444 269 C N -0.568 118.720 119.300 -0.020 0.000 2.413 269 C HA -0.163 4.297 4.460 0.000 0.000 0.276 269 C C 2.994 177.997 174.990 0.022 0.000 1.236 269 C CA 1.260 60.299 59.018 0.036 0.000 1.735 269 C CB -0.746 27.087 27.740 0.154 0.000 2.031 269 C HN 0.489 nan 8.230 nan 0.000 0.474 270 S N 0.083 115.802 115.700 0.031 0.000 2.500 270 S HA -0.124 4.346 4.470 0.000 0.000 0.239 270 S C 1.563 176.163 174.600 0.001 0.000 0.989 270 S CA 0.986 59.197 58.200 0.018 0.000 0.951 270 S CB -0.383 62.834 63.200 0.028 0.000 0.759 270 S HN 0.691 nan 8.310 nan 0.000 0.523 271 M N 0.784 120.374 119.600 -0.016 0.000 2.556 271 M HA 0.195 4.675 4.480 0.000 0.000 0.245 271 M C 1.020 177.308 176.300 -0.020 0.000 1.128 271 M CA 0.443 55.729 55.300 -0.023 0.000 1.069 271 M CB 0.043 32.616 32.600 -0.045 0.000 1.469 271 M HN 0.401 nan 8.290 nan 0.000 0.494 272 G N 1.466 110.256 108.800 -0.017 0.000 2.182 272 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 272 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 272 G C 0.323 175.212 174.900 -0.018 0.000 1.042 272 G CA 0.564 45.658 45.100 -0.011 0.000 0.775 272 G HN 0.503 nan 8.290 nan 0.000 0.501 273 M N -0.160 119.417 119.600 -0.038 0.000 2.319 273 M HA 0.175 4.655 4.480 0.000 0.000 0.265 273 M C 2.413 178.696 176.300 -0.029 0.000 1.068 273 M CA 2.095 57.367 55.300 -0.047 0.000 1.118 273 M CB -0.211 32.329 32.600 -0.099 0.000 1.395 273 M HN 0.251 nan 8.290 nan 0.000 0.435 274 V N 0.161 120.064 119.914 -0.018 0.000 2.287 274 V HA -0.316 3.804 4.120 0.000 0.000 0.248 274 V C 2.309 178.405 176.094 0.003 0.000 1.053 274 V CA 1.861 64.158 62.300 -0.004 0.000 1.027 274 V CB -0.834 30.995 31.823 0.011 0.000 0.646 274 V HN 0.439 nan 8.190 nan 0.000 0.447 275 Q N -0.290 119.513 119.800 0.005 0.000 2.061 275 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 275 Q C 2.182 178.185 176.000 0.005 0.000 0.984 275 Q CA 2.110 57.917 55.803 0.008 0.000 0.846 275 Q CB -0.607 28.135 28.738 0.007 0.000 0.902 275 Q HN 0.671 nan 8.270 nan 0.000 0.421 276 Q N 0.295 120.096 119.800 0.002 0.000 2.050 276 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 276 Q C 1.865 177.870 176.000 0.007 0.000 0.980 276 Q CA 1.470 57.277 55.803 0.006 0.000 0.840 276 Q CB -0.399 28.343 28.738 0.006 0.000 0.898 276 Q HN 0.455 nan 8.270 nan 0.000 0.424 277 L N -0.690 120.533 121.223 0.000 0.000 2.012 277 L HA -0.206 4.134 4.340 0.000 0.000 0.210 277 L C 2.325 179.184 176.870 -0.018 0.000 1.073 277 L CA 1.277 56.115 54.840 -0.004 0.000 0.748 277 L CB -0.664 41.387 42.059 -0.013 0.000 0.891 277 L HN 0.139 nan 8.230 nan 0.000 0.431 278 V N 0.058 119.966 119.914 -0.010 0.000 2.469 278 V HA -0.305 3.815 4.120 0.000 0.000 0.251 278 V C 2.696 178.781 176.094 -0.016 0.000 1.064 278 V CA 1.682 63.976 62.300 -0.010 0.000 1.066 278 V CB -0.909 30.919 31.823 0.009 0.000 0.667 278 V HN 0.504 nan 8.190 nan 0.000 0.461 279 A N -0.171 122.645 122.820 -0.005 0.000 1.933 279 A HA -0.113 4.207 4.320 0.000 0.000 0.218 279 A C 2.146 179.730 177.584 -0.001 0.000 1.175 279 A CA 1.586 53.624 52.037 0.002 0.000 0.628 279 A CB -0.416 18.591 19.000 0.012 0.000 0.814 279 A HN 0.540 nan 8.150 nan 0.000 0.444 280 L N -0.579 120.637 121.223 -0.012 0.000 2.240 280 L HA -0.080 4.260 4.340 0.000 0.000 0.211 280 L C 2.316 179.055 176.870 -0.218 0.000 1.106 280 L CA 0.430 55.258 54.840 -0.021 0.000 0.793 280 L CB -0.394 41.701 42.059 0.059 0.000 0.927 280 L HN 0.217 nan 8.230 nan 0.000 0.446 281 V N -0.275 119.514 119.914 -0.208 0.000 2.307 281 V HA -0.206 3.914 4.120 0.000 0.000 0.245 281 V C 2.299 178.366 176.094 -0.045 0.000 1.045 281 V CA 1.461 63.618 62.300 -0.238 0.000 1.024 281 V CB -0.653 31.111 31.823 -0.098 0.000 0.651 281 V HN 0.414 nan 8.190 nan 0.000 0.449 282 R N 0.992 121.482 120.500 -0.018 0.000 2.377 282 R HA -0.038 4.302 4.340 0.000 0.000 0.207 282 R C 1.062 177.389 176.300 0.045 0.000 1.075 282 R CA 0.847 56.954 56.100 0.012 0.000 1.035 282 R CB -0.732 29.567 30.300 -0.003 0.000 0.857 282 R HN 0.767 nan 8.270 nan 0.000 0.475 283 T N -2.305 112.300 114.554 0.085 0.000 2.824 283 T HA 0.102 4.452 4.350 0.000 0.000 0.277 283 T C 0.218 175.017 174.700 0.165 0.000 0.975 283 T CA -0.953 61.223 62.100 0.126 0.000 0.966 283 T CB 1.612 70.584 68.868 0.173 0.000 1.054 283 T HN 0.096 nan 8.240 nan 0.000 0.533 284 E N 1.110 121.377 120.200 0.111 0.000 2.558 284 E HA -0.123 4.227 4.350 0.000 0.000 0.255 284 E C 0.145 176.708 176.600 -0.061 0.000 0.968 284 E CA -0.287 56.141 56.400 0.046 0.000 0.939 284 E CB 0.207 29.931 29.700 0.040 0.000 0.921 284 E HN 0.674 nan 8.360 nan 0.000 0.477 285 H N 3.130 122.022 119.070 -0.296 0.000 2.897 285 H HA 0.068 4.624 4.556 0.000 0.000 0.347 285 H C -0.783 174.163 175.328 -0.635 0.000 1.068 285 H CA 1.013 56.590 56.048 -0.784 0.000 1.426 285 H CB 0.571 29.980 29.762 -0.588 0.000 1.410 285 H HN 0.600 nan 8.280 nan 0.000 0.597 286 S N 2.928 117.781 115.700 -1.410 0.000 2.636 286 S HA 0.239 4.709 4.470 0.000 0.000 0.268 286 S C -2.406 171.767 174.600 -0.711 0.000 1.159 286 S CA -1.146 56.677 58.200 -0.629 0.000 0.815 286 S CB 2.011 65.130 63.200 -0.134 0.000 1.130 286 S HN 0.329 nan 8.310 nan 0.000 0.471 287 P HA -0.145 nan 4.420 nan 0.000 0.217 287 P C 1.525 178.793 177.300 -0.053 0.000 1.162 287 P CA 1.803 64.883 63.100 -0.033 0.000 0.901 287 P CB -0.330 31.439 31.700 0.115 0.000 0.793 288 F N -1.131 118.820 119.950 0.002 0.000 2.287 288 F HA -0.250 4.277 4.527 0.000 0.000 0.301 288 F C 1.817 177.667 175.800 0.083 0.000 1.069 288 F CA 1.453 59.515 58.000 0.104 0.000 1.372 288 F CB -1.717 37.393 39.000 0.183 0.000 1.056 288 F HN 0.007 nan 8.300 nan 0.000 0.523 289 H N 0.817 119.416 119.070 -0.786 0.000 2.460 289 H HA -0.175 4.381 4.556 0.000 0.000 0.297 289 H C 2.223 177.418 175.328 -0.222 0.000 1.103 289 H CA 1.679 57.358 56.048 -0.616 0.000 1.292 289 H CB -0.622 28.725 29.762 -0.691 0.000 1.376 289 H HN 0.663 nan 8.280 nan 0.000 0.531 290 E N 0.107 120.263 120.200 -0.073 0.000 2.160 290 E HA -0.244 4.106 4.350 0.000 0.000 0.195 290 E C 1.289 177.973 176.600 0.140 0.000 0.991 290 E CA 1.164 57.591 56.400 0.046 0.000 0.810 290 E CB 0.035 29.690 29.700 -0.074 0.000 0.742 290 E HN 0.629 nan 8.360 nan 0.000 0.466 291 H N -0.231 118.981 119.070 0.237 0.000 2.403 291 H HA -0.016 4.540 4.556 0.001 0.000 0.298 291 H C 2.379 177.756 175.328 0.081 0.000 1.059 291 H CA 1.215 57.383 56.048 0.201 0.000 1.363 291 H CB -0.216 29.727 29.762 0.301 0.000 1.410 291 H HN 0.088 nan 8.280 nan 0.000 0.528 292 V N 1.152 121.165 119.914 0.165 0.000 2.223 292 V HA -0.219 3.901 4.120 0.000 0.000 0.244 292 V C 2.633 178.714 176.094 -0.023 0.000 1.045 292 V CA 1.419 63.745 62.300 0.043 0.000 1.000 292 V CB -0.732 31.035 31.823 -0.093 0.000 0.635 292 V HN 0.154 nan 8.190 nan 0.000 0.445 293 L N 1.141 122.354 121.223 -0.016 0.000 2.127 293 L HA -0.086 4.254 4.340 0.000 0.000 0.211 293 L C 2.509 179.251 176.870 -0.213 0.000 1.089 293 L CA 2.155 56.986 54.840 -0.015 0.000 0.757 293 L CB -1.471 40.659 42.059 0.117 0.000 0.899 293 L HN 0.391 nan 8.230 nan 0.000 0.434 294 G N -1.129 107.485 108.800 -0.309 0.000 2.446 294 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 294 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 294 G C 1.706 176.270 174.900 -0.559 0.000 1.168 294 G CA 0.902 45.434 45.100 -0.947 0.000 0.771 294 G HN 0.505 nan 8.290 nan 0.000 0.551 295 A N 0.373 123.050 122.820 -0.239 0.000 1.855 295 A HA 0.100 4.420 4.320 0.000 0.000 0.215 295 A C 2.357 179.846 177.584 -0.159 0.000 1.191 295 A CA 1.556 53.496 52.037 -0.162 0.000 0.613 295 A CB -0.661 18.292 19.000 -0.078 0.000 0.829 295 A HN 0.312 nan 8.150 nan 0.000 0.442 296 L N -0.016 121.134 121.223 -0.123 0.000 2.064 296 L HA -0.252 4.088 4.340 0.000 0.000 0.216 296 L C 2.719 179.537 176.870 -0.086 0.000 1.077 296 L CA 1.995 56.788 54.840 -0.079 0.000 0.766 296 L CB -1.241 40.792 42.059 -0.044 0.000 0.890 296 L HN 0.620 nan 8.230 nan 0.000 0.435 297 C N -1.843 117.366 119.300 -0.152 0.000 2.422 297 C HA -0.106 4.355 4.460 0.000 0.000 0.279 297 C C 2.997 177.924 174.990 -0.106 0.000 1.305 297 C CA 1.199 60.143 59.018 -0.124 0.000 1.757 297 C CB -0.895 26.713 27.740 -0.219 0.000 1.962 297 C HN 0.609 nan 8.230 nan 0.000 0.499 298 S N 0.433 116.044 115.700 -0.148 0.000 2.395 298 S HA 0.061 4.531 4.470 0.000 0.000 0.225 298 S C 1.638 176.171 174.600 -0.111 0.000 1.027 298 S CA 0.988 59.118 58.200 -0.116 0.000 0.965 298 S CB -0.271 62.850 63.200 -0.130 0.000 0.812 298 S HN 0.653 nan 8.310 nan 0.000 0.482 299 L N 0.871 122.026 121.223 -0.113 0.000 2.191 299 L HA -0.048 4.292 4.340 0.000 0.000 0.212 299 L C 2.053 178.931 176.870 0.013 0.000 1.103 299 L CA 0.750 55.523 54.840 -0.111 0.000 0.769 299 L CB -0.313 41.701 42.059 -0.075 0.000 0.908 299 L HN 0.208 nan 8.230 nan 0.000 0.438 300 V N -1.374 118.554 119.914 0.024 0.000 2.992 300 V HA -0.048 4.072 4.120 0.000 0.000 0.250 300 V C 0.997 177.139 176.094 0.079 0.000 1.090 300 V CA 0.634 62.974 62.300 0.068 0.000 1.101 300 V CB 0.129 31.968 31.823 0.026 0.000 0.743 300 V HN 0.312 nan 8.190 nan 0.000 0.468 301 T N 1.998 116.577 114.554 0.042 0.000 2.758 301 T HA 0.017 4.367 4.350 0.000 0.000 0.281 301 T C -0.019 174.732 174.700 0.084 0.000 0.963 301 T CA 0.259 62.386 62.100 0.044 0.000 1.201 301 T CB -0.360 68.516 68.868 0.013 0.000 0.906 301 T HN 0.498 nan 8.240 nan 0.000 0.528 302 D N 2.072 122.523 120.400 0.086 0.000 2.890 302 D HA -0.203 4.437 4.640 0.000 0.000 0.226 302 D C -0.677 175.759 176.300 0.227 0.000 1.207 302 D CA 1.097 55.159 54.000 0.104 0.000 0.764 302 D CB -1.040 39.805 40.800 0.076 0.000 0.948 302 D HN 0.573 nan 8.370 nan 0.000 0.404 303 F N -0.379 119.555 119.950 -0.026 0.000 3.457 303 F HA 0.248 4.775 4.527 0.000 0.000 0.429 303 F C -2.293 173.486 175.800 -0.035 0.000 1.029 303 F CA -1.512 56.471 58.000 -0.027 0.000 1.385 303 F CB 1.197 40.180 39.000 -0.027 0.000 2.701 303 F HN -0.165 nan 8.300 nan 0.000 0.714 304 P HA -0.239 nan 4.420 nan 0.000 0.217 304 P C 1.688 178.849 177.300 -0.231 0.000 1.148 304 P CA 1.602 64.594 63.100 -0.181 0.000 0.828 304 P CB 0.165 31.766 31.700 -0.166 0.000 0.783 305 Q N -0.331 119.197 119.800 -0.454 0.000 2.096 305 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 305 Q C 2.136 178.077 176.000 -0.098 0.000 0.982 305 Q CA 2.209 57.819 55.803 -0.322 0.000 0.850 305 Q CB -1.111 27.343 28.738 -0.474 0.000 0.901 305 Q HN 0.192 nan 8.270 nan 0.000 0.422 306 G N 0.082 108.914 108.800 0.053 0.000 2.402 306 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 306 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 306 G C 1.437 176.365 174.900 0.048 0.000 1.162 306 G CA 0.844 46.046 45.100 0.170 0.000 0.777 306 G HN 0.293 nan 8.290 nan 0.000 0.539 307 V N 0.687 120.604 119.914 0.005 0.000 2.490 307 V HA -0.170 3.950 4.120 0.000 0.000 0.250 307 V C 2.748 178.789 176.094 -0.088 0.000 1.061 307 V CA 2.105 64.367 62.300 -0.063 0.000 1.064 307 V CB -0.478 31.293 31.823 -0.087 0.000 0.670 307 V HN 0.399 nan 8.190 nan 0.000 0.461 308 R N 0.017 120.474 120.500 -0.071 0.000 2.066 308 R HA -0.156 4.184 4.340 0.000 0.000 0.232 308 R C 2.356 178.637 176.300 -0.032 0.000 1.131 308 R CA 1.451 57.513 56.100 -0.062 0.000 0.955 308 R CB -0.174 30.086 30.300 -0.067 0.000 0.851 308 R HN 0.425 nan 8.270 nan 0.000 0.432 309 E N 0.173 120.365 120.200 -0.013 0.000 2.130 309 E HA -0.216 4.134 4.350 0.000 0.000 0.196 309 E C 1.989 178.602 176.600 0.022 0.000 0.998 309 E CA 1.363 57.769 56.400 0.009 0.000 0.806 309 E CB -0.372 29.343 29.700 0.024 0.000 0.738 309 E HN 0.467 nan 8.360 nan 0.000 0.459 310 C N 0.123 119.433 119.300 0.017 0.000 2.485 310 C HA 0.074 4.534 4.460 0.000 0.000 0.277 310 C C 2.359 177.409 174.990 0.101 0.000 1.376 310 C CA -0.113 58.940 59.018 0.059 0.000 1.759 310 C CB -0.630 27.137 27.740 0.045 0.000 1.970 310 C HN 0.365 nan 8.230 nan 0.000 0.509 311 R N 0.885 121.390 120.500 0.008 0.000 2.276 311 R HA 0.027 4.367 4.340 0.000 0.000 0.203 311 R C 0.516 176.868 176.300 0.088 0.000 1.017 311 R CA 0.173 56.300 56.100 0.045 0.000 1.010 311 R CB -0.188 30.073 30.300 -0.065 0.000 0.900 311 R HN 0.464 nan 8.270 nan 0.000 0.469 312 E N 1.706 121.941 120.200 0.058 0.000 2.694 312 E HA -0.073 4.277 4.350 0.000 0.000 0.250 312 E C -1.697 174.943 176.600 0.066 0.000 0.963 312 E CA -1.041 55.388 56.400 0.048 0.000 0.949 312 E CB 0.846 30.567 29.700 0.036 0.000 0.911 312 E HN 0.001 nan 8.360 nan 0.000 0.500 313 P HA -0.195 nan 4.420 nan 0.000 0.214 313 P C 0.767 178.090 177.300 0.039 0.000 1.163 313 P CA 1.498 64.629 63.100 0.052 0.000 0.889 313 P CB 0.213 31.935 31.700 0.037 0.000 0.790 314 E N -0.637 119.580 120.200 0.029 0.000 2.108 314 E HA -0.230 4.120 4.350 0.000 0.000 0.203 314 E C 1.903 178.516 176.600 0.021 0.000 1.022 314 E CA 1.085 57.498 56.400 0.021 0.000 0.823 314 E CB -1.018 28.692 29.700 0.017 0.000 0.744 314 E HN 0.103 nan 8.360 nan 0.000 0.456 315 L N -0.110 121.131 121.223 0.030 0.000 2.046 315 L HA -0.047 4.293 4.340 0.000 0.000 0.208 315 L C 1.677 178.562 176.870 0.025 0.000 1.077 315 L CA 2.066 56.924 54.840 0.030 0.000 0.747 315 L CB -0.995 41.092 42.059 0.046 0.000 0.896 315 L HN 0.419 nan 8.230 nan 0.000 0.432 316 G N -1.025 107.794 108.800 0.033 0.000 2.246 316 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 316 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 316 G C 0.951 175.847 174.900 -0.006 0.000 1.055 316 G CA 0.529 45.635 45.100 0.009 0.000 0.851 316 G HN 0.366 nan 8.290 nan 0.000 0.500 317 L N 0.208 121.453 121.223 0.038 0.000 2.131 317 L HA 0.079 4.419 4.340 0.000 0.000 0.210 317 L C 2.414 179.231 176.870 -0.088 0.000 1.092 317 L CA 3.009 57.874 54.840 0.042 0.000 0.759 317 L CB -0.268 41.890 42.059 0.164 0.000 0.903 317 L HN 0.625 nan 8.230 nan 0.000 0.435 318 E N -0.591 119.428 120.200 -0.302 0.000 2.015 318 E HA -0.280 4.070 4.350 0.000 0.000 0.191 318 E C 2.122 178.510 176.600 -0.353 0.000 0.991 318 E CA 1.291 57.237 56.400 -0.755 0.000 0.802 318 E CB -0.351 28.634 29.700 -1.192 0.000 0.759 318 E HN 0.598 nan 8.360 nan 0.000 0.447 319 E N 0.241 120.314 120.200 -0.210 0.000 2.114 319 E HA -0.260 4.090 4.350 0.000 0.000 0.199 319 E C 2.281 178.852 176.600 -0.048 0.000 1.008 319 E CA 1.343 57.683 56.400 -0.100 0.000 0.810 319 E CB -0.149 29.518 29.700 -0.056 0.000 0.739 319 E HN 0.300 nan 8.360 nan 0.000 0.456 320 L N 0.637 121.825 121.223 -0.057 0.000 1.994 320 L HA -0.190 4.150 4.340 0.000 0.000 0.208 320 L C 2.378 179.254 176.870 0.009 0.000 1.071 320 L CA 1.479 56.304 54.840 -0.024 0.000 0.745 320 L CB -0.235 41.808 42.059 -0.025 0.000 0.892 320 L HN 0.200 nan 8.230 nan 0.000 0.431 321 L N -1.177 120.034 121.223 -0.021 0.000 2.376 321 L HA -0.129 4.211 4.340 0.000 0.000 0.219 321 L C 2.596 179.471 176.870 0.009 0.000 1.133 321 L CA 0.718 55.564 54.840 0.010 0.000 0.816 321 L CB -0.448 41.621 42.059 0.018 0.000 0.933 321 L HN 0.258 nan 8.230 nan 0.000 0.449 322 R N -1.213 119.276 120.500 -0.019 0.000 2.127 322 R HA -0.102 4.239 4.340 0.000 0.000 0.217 322 R C 2.424 178.734 176.300 0.017 0.000 1.074 322 R CA 0.437 56.528 56.100 -0.016 0.000 0.991 322 R CB -0.026 30.241 30.300 -0.055 0.000 0.895 322 R HN 0.305 nan 8.270 nan 0.000 0.450 323 H N 0.246 119.290 119.070 -0.043 0.000 2.495 323 H HA -0.040 4.516 4.556 0.000 0.000 0.287 323 H C 1.796 177.105 175.328 -0.032 0.000 1.033 323 H CA 1.305 57.332 56.048 -0.034 0.000 1.307 323 H CB 0.416 30.158 29.762 -0.033 0.000 1.401 323 H HN 0.011 nan 8.280 nan 0.000 0.555 324 R N 0.319 120.903 120.500 0.141 0.000 2.064 324 R HA -0.040 4.300 4.340 0.000 0.000 0.221 324 R C 2.815 179.132 176.300 0.028 0.000 1.136 324 R CA 1.354 57.500 56.100 0.077 0.000 0.980 324 R CB -1.649 28.696 30.300 0.075 0.000 0.876 324 R HN 0.267 nan 8.270 nan 0.000 0.437 325 C N 0.996 120.315 119.300 0.033 0.000 2.396 325 C HA -0.181 4.279 4.460 0.000 0.000 0.279 325 C C 2.604 177.597 174.990 0.004 0.000 1.229 325 C CA 1.892 60.925 59.018 0.025 0.000 1.801 325 C CB -0.968 26.786 27.740 0.023 0.000 2.050 325 C HN 0.732 nan 8.230 nan 0.000 0.491 326 Q N -0.805 118.982 119.800 -0.022 0.000 2.269 326 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 326 Q C 2.017 177.996 176.000 -0.036 0.000 0.946 326 Q CA 1.032 56.806 55.803 -0.049 0.000 0.877 326 Q CB -0.201 28.471 28.738 -0.110 0.000 0.963 326 Q HN 0.688 nan 8.270 nan 0.000 0.472 327 L N 0.202 121.409 121.223 -0.027 0.000 2.179 327 L HA 0.122 4.462 4.340 0.000 0.000 0.208 327 L C 0.198 177.104 176.870 0.059 0.000 1.096 327 L CA 1.237 56.068 54.840 -0.015 0.000 0.779 327 L CB 0.146 42.163 42.059 -0.071 0.000 0.922 327 L HN 0.162 nan 8.230 nan 0.000 0.443 328 L N 0.863 122.112 121.223 0.044 0.000 2.397 328 L HA 0.280 4.620 4.340 0.000 0.000 0.263 328 L C 0.764 177.712 176.870 0.130 0.000 1.136 328 L CA -0.237 54.695 54.840 0.155 0.000 1.019 328 L CB 0.287 42.399 42.059 0.088 0.000 1.352 328 L HN 0.246 nan 8.230 nan 0.000 0.420 329 Q N 1.023 120.887 119.800 0.107 0.000 2.642 329 Q HA 0.045 4.386 4.340 0.000 0.000 0.202 329 Q C 1.995 177.957 176.000 -0.064 0.000 0.845 329 Q CA 1.154 56.956 55.803 -0.002 0.000 0.873 329 Q CB 0.094 28.809 28.738 -0.038 0.000 1.190 329 Q HN 0.675 nan 8.270 nan 0.000 0.642 330 Q N 1.113 120.788 119.800 -0.208 0.000 2.403 330 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 330 Q C 0.099 175.956 176.000 -0.240 0.000 0.932 330 Q CA 0.387 56.053 55.803 -0.228 0.000 0.945 330 Q CB -0.491 28.085 28.738 -0.269 0.000 1.045 330 Q HN 0.298 nan 8.270 nan 0.000 0.511 331 H N 0.982 120.043 119.070 -0.015 0.000 2.742 331 H HA 0.160 4.716 4.556 0.000 0.000 0.302 331 H C 0.697 175.974 175.328 -0.085 0.000 1.069 331 H CA 0.452 56.466 56.048 -0.057 0.000 1.446 331 H CB 1.204 30.973 29.762 0.012 0.000 1.462 331 H HN 0.803 nan 8.280 nan 0.000 0.499 332 E N 2.127 122.321 120.200 -0.011 0.000 2.250 332 E HA -0.111 4.239 4.350 0.000 0.000 0.192 332 E C 1.152 177.686 176.600 -0.111 0.000 0.986 332 E CA 0.294 56.665 56.400 -0.048 0.000 0.849 332 E CB 0.158 29.829 29.700 -0.049 0.000 0.797 332 E HN 0.577 nan 8.360 nan 0.000 0.482 333 E N 0.907 120.945 120.200 -0.270 0.000 2.516 333 E HA -0.167 4.183 4.350 0.000 0.000 0.199 333 E C 0.331 176.672 176.600 -0.430 0.000 1.069 333 E CA 0.641 56.791 56.400 -0.415 0.000 0.876 333 E CB -0.269 29.057 29.700 -0.624 0.000 0.843 333 E HN 0.630 nan 8.360 nan 0.000 0.530 334 Y N 0.242 120.560 120.300 0.030 0.000 2.675 334 Y HA 0.231 4.781 4.550 0.000 0.000 0.248 334 Y C 1.922 177.827 175.900 0.008 0.000 1.161 334 Y CA -0.669 57.448 58.100 0.028 0.000 1.203 334 Y CB 0.601 39.081 38.460 0.033 0.000 1.262 334 Y HN -0.090 nan 8.280 nan 0.000 0.544 335 Q N 1.134 120.987 119.800 0.087 0.000 2.082 335 Q HA -0.280 4.060 4.340 0.000 0.000 0.211 335 Q C 1.243 177.217 176.000 -0.043 0.000 1.002 335 Q CA 2.435 58.251 55.803 0.021 0.000 0.868 335 Q CB -0.104 28.625 28.738 -0.015 0.000 0.931 335 Q HN 0.552 nan 8.270 nan 0.000 0.414 336 E N 0.494 120.641 120.200 -0.089 0.000 2.204 336 E HA -0.172 4.178 4.350 0.000 0.000 0.195 336 E C 1.674 178.060 176.600 -0.357 0.000 0.990 336 E CA 0.858 57.077 56.400 -0.302 0.000 0.821 336 E CB -0.018 29.522 29.700 -0.267 0.000 0.750 336 E HN 0.350 nan 8.360 nan 0.000 0.477 337 E N 0.217 120.397 120.200 -0.034 0.000 2.046 337 E HA -0.156 4.194 4.350 0.000 0.000 0.190 337 E C 1.908 178.570 176.600 0.103 0.000 0.982 337 E CA 0.533 57.005 56.400 0.120 0.000 0.800 337 E CB 0.010 29.809 29.700 0.166 0.000 0.756 337 E HN 0.179 nan 8.360 nan 0.000 0.449 338 L N 1.686 122.948 121.223 0.065 0.000 2.131 338 L HA -0.174 4.166 4.340 0.000 0.000 0.210 338 L C 1.758 178.649 176.870 0.035 0.000 1.092 338 L CA 1.756 56.633 54.840 0.061 0.000 0.759 338 L CB -0.179 41.914 42.059 0.057 0.000 0.903 338 L HN 0.120 nan 8.230 nan 0.000 0.435 339 E N -1.137 119.031 120.200 -0.054 0.000 2.106 339 E HA -0.194 4.156 4.350 0.000 0.000 0.192 339 E C 2.130 178.771 176.600 0.069 0.000 0.984 339 E CA 1.403 57.765 56.400 -0.064 0.000 0.806 339 E CB -0.273 29.298 29.700 -0.215 0.000 0.750 339 E HN 0.576 nan 8.360 nan 0.000 0.458 340 F N 0.273 120.259 119.950 0.060 0.000 2.149 340 F HA -0.169 4.358 4.527 0.000 0.000 0.294 340 F C 2.797 178.634 175.800 0.062 0.000 1.095 340 F CA 0.149 58.184 58.000 0.059 0.000 1.276 340 F CB -0.285 38.750 39.000 0.059 0.000 1.023 340 F HN 0.170 nan 8.300 nan 0.000 0.480 341 C N 0.979 120.442 119.300 0.271 0.000 2.411 341 C HA -0.158 4.302 4.460 0.000 0.000 0.279 341 C C 2.527 177.604 174.990 0.144 0.000 1.288 341 C CA 1.520 60.643 59.018 0.175 0.000 1.764 341 C CB -1.028 26.793 27.740 0.136 0.000 1.974 341 C HN 0.473 nan 8.230 nan 0.000 0.498 342 E N 0.101 120.380 120.200 0.132 0.000 2.033 342 E HA -0.171 4.179 4.350 0.000 0.000 0.189 342 E C 2.184 178.858 176.600 0.123 0.000 0.979 342 E CA 0.892 57.357 56.400 0.108 0.000 0.802 342 E CB -0.309 29.438 29.700 0.078 0.000 0.763 342 E HN 0.615 nan 8.360 nan 0.000 0.449 343 K N 1.239 121.723 120.400 0.139 0.000 2.160 343 K HA -0.188 4.132 4.320 0.000 0.000 0.206 343 K C 2.047 178.724 176.600 0.129 0.000 1.047 343 K CA 0.885 57.252 56.287 0.133 0.000 0.930 343 K CB -0.045 32.555 32.500 0.166 0.000 0.720 343 K HN 0.065 nan 8.250 nan 0.000 0.450 344 L N 0.631 121.943 121.223 0.148 0.000 1.948 344 L HA -0.223 4.117 4.340 0.000 0.000 0.212 344 L C 2.459 179.447 176.870 0.197 0.000 1.074 344 L CA 1.311 56.240 54.840 0.148 0.000 0.753 344 L CB -0.523 41.631 42.059 0.159 0.000 0.888 344 L HN 0.254 nan 8.230 nan 0.000 0.432 345 L N -0.514 120.856 121.223 0.246 0.000 2.010 345 L HA -0.363 3.977 4.340 0.000 0.000 0.219 345 L C 2.731 179.764 176.870 0.272 0.000 1.077 345 L CA 1.665 56.713 54.840 0.348 0.000 0.773 345 L CB -0.576 41.594 42.059 0.185 0.000 0.892 345 L HN 0.405 nan 8.230 nan 0.000 0.436 346 Q N -1.245 118.650 119.800 0.158 0.000 2.234 346 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 346 Q C 1.811 177.853 176.000 0.070 0.000 0.980 346 Q CA 1.942 57.809 55.803 0.107 0.000 0.869 346 Q CB -0.172 28.615 28.738 0.082 0.000 0.912 346 Q HN 0.690 nan 8.270 nan 0.000 0.436 347 T N -5.048 109.537 114.554 0.051 0.000 3.044 347 T HA 0.157 4.508 4.350 0.000 0.000 0.260 347 T C 1.227 175.866 174.700 -0.102 0.000 1.019 347 T CA -0.279 61.817 62.100 -0.007 0.000 0.921 347 T CB 0.169 69.041 68.868 0.007 0.000 1.053 347 T HN 0.162 nan 8.240 nan 0.000 0.533 348 C N 0.779 119.963 119.300 -0.193 0.000 3.491 348 C HA 0.565 5.025 4.460 0.000 0.000 0.298 348 C C -0.683 173.593 174.990 -1.190 0.000 1.424 348 C CA -0.739 57.891 59.018 -0.647 0.000 1.772 348 C CB -0.993 26.279 27.740 -0.779 0.000 2.447 348 C HN 0.607 nan 8.230 nan 0.000 0.670 349 F N 0.727 120.689 119.950 0.020 0.000 3.167 349 F HA 0.439 4.966 4.527 0.000 0.000 0.389 349 F C 0.075 175.885 175.800 0.016 0.000 1.233 349 F CA -0.025 57.986 58.000 0.017 0.000 1.238 349 F CB 0.304 39.315 39.000 0.019 0.000 1.971 349 F HN -0.095 nan 8.300 nan 0.000 0.651 350 S N 0.000 115.762 115.700 0.103 0.000 2.498 350 S HA 0.000 4.470 4.470 0.000 0.000 0.327 350 S CA 0.000 58.244 58.200 0.074 0.000 1.107 350 S CB 0.000 63.231 63.200 0.052 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517