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 2j0y_1_D DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTXXXXS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTXHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHXXXXX GINWKSGKGX DATA SEQUENCE XYSYKVSEMK VRPA 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.616 174.700 -0.140 0.000 1.109 75 T CA 0.000 62.023 62.100 -0.129 0.000 1.349 75 T CB 0.000 68.757 68.868 -0.184 0.000 0.612 76 G N 1.438 110.145 108.800 -0.155 0.000 2.682 76 G HA2 0.680 4.637 3.960 -0.005 0.000 0.303 76 G HA3 0.680 4.637 3.960 -0.005 0.000 0.303 76 G C -3.115 171.793 174.900 0.013 0.000 1.341 76 G CA -0.661 44.385 45.100 -0.089 0.000 0.784 76 G HN 0.486 nan 8.290 nan 0.000 0.497 77 P HA 0.193 nan 4.420 nan 0.000 0.264 77 P C -0.158 177.206 177.300 0.107 0.000 1.193 77 P CA 0.131 63.265 63.100 0.056 0.000 0.763 77 P CB 1.434 33.137 31.700 0.005 0.000 0.810 78 R N 0.752 121.273 120.500 0.036 0.000 2.307 78 R HA 0.153 4.491 4.340 -0.005 0.000 0.200 78 R C 0.933 177.226 176.300 -0.012 0.000 0.893 78 R CA 0.504 56.626 56.100 0.037 0.000 1.042 78 R CB 0.361 30.672 30.300 0.019 0.000 1.059 78 R HN 0.632 nan 8.270 nan 0.000 0.530 79 T N -4.902 109.625 114.554 -0.044 0.000 2.841 79 T HA 0.180 4.527 4.350 -0.005 0.000 0.296 79 T C 0.826 175.459 174.700 -0.111 0.000 1.166 79 T CA -0.918 61.141 62.100 -0.069 0.000 1.007 79 T CB 1.364 70.188 68.868 -0.074 0.000 1.253 79 T HN -0.037 nan 8.240 nan 0.000 0.511 80 c N 0.493 119.021 118.600 -0.119 0.000 2.432 80 c HA 0.071 4.638 4.570 -0.005 0.000 0.280 80 c C 2.660 176.639 174.090 -0.186 0.000 1.353 80 c CA 0.964 57.193 56.329 -0.167 0.000 1.766 80 c CB -1.213 41.224 42.510 -0.121 0.000 1.924 80 c HN 1.057 nan 8.230 nan 0.000 0.509 81 K N 1.645 121.944 120.400 -0.169 0.000 2.057 81 K HA -0.118 4.199 4.320 -0.005 0.000 0.207 81 K C 1.442 177.953 176.600 -0.148 0.000 1.049 81 K CA 1.762 57.944 56.287 -0.175 0.000 0.931 81 K CB -0.500 31.890 32.500 -0.183 0.000 0.714 81 K HN 0.352 nan 8.250 nan 0.000 0.440 82 D N 0.294 120.616 120.400 -0.130 0.000 2.104 82 D HA -0.168 4.470 4.640 -0.005 0.000 0.194 82 D C 1.904 178.123 176.300 -0.135 0.000 0.994 82 D CA 1.208 55.142 54.000 -0.110 0.000 0.830 82 D CB -0.168 40.581 40.800 -0.084 0.000 0.959 82 D HN 0.194 nan 8.370 nan 0.000 0.452 83 L N 0.016 121.116 121.223 -0.204 0.000 2.017 83 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 83 L C 2.400 179.145 176.870 -0.209 0.000 1.073 83 L CA 0.505 55.163 54.840 -0.303 0.000 0.745 83 L CB -0.338 41.372 42.059 -0.582 0.000 0.894 83 L HN 0.086 nan 8.230 nan 0.000 0.432 84 L N 0.046 121.130 121.223 -0.232 0.000 2.042 84 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 84 L C 1.887 178.612 176.870 -0.242 0.000 1.076 84 L CA 1.948 56.638 54.840 -0.250 0.000 0.749 84 L CB -0.677 41.278 42.059 -0.174 0.000 0.893 84 L HN 0.233 nan 8.230 nan 0.000 0.432 85 D N -0.531 119.779 120.400 -0.150 0.000 2.264 85 D HA -0.114 4.523 4.640 -0.005 0.000 0.208 85 D C 1.865 178.109 176.300 -0.094 0.000 0.966 85 D CA 0.962 54.902 54.000 -0.101 0.000 0.864 85 D CB -0.168 40.589 40.800 -0.073 0.000 0.933 85 D HN 0.412 nan 8.370 nan 0.000 0.499 86 R N -0.267 120.181 120.500 -0.086 0.000 2.335 86 R HA 0.276 4.613 4.340 -0.005 0.000 0.223 86 R C 0.856 177.087 176.300 -0.115 0.000 0.940 86 R CA 0.417 56.495 56.100 -0.037 0.000 1.086 86 R CB 0.364 30.691 30.300 0.046 0.000 1.073 86 R HN 0.116 nan 8.270 nan 0.000 0.504 87 G N 1.235 109.840 108.800 -0.324 0.000 2.142 87 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.225 87 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.225 87 G C -0.711 173.677 174.900 -0.853 0.000 1.015 87 G CA -0.402 44.305 45.100 -0.655 0.000 0.716 87 G HN 0.459 nan 8.290 nan 0.000 0.508 88 H N -0.454 118.212 119.070 -0.674 0.000 2.787 88 H HA 0.534 5.087 4.556 -0.005 0.000 0.275 88 H C 0.686 175.746 175.328 -0.447 0.000 1.183 88 H CA -0.570 55.228 56.048 -0.417 0.000 1.290 88 H CB 0.203 29.768 29.762 -0.329 0.000 1.438 88 H HN 0.191 nan 8.280 nan 0.000 0.487 89 F N 1.204 121.193 119.950 0.065 0.000 2.746 89 F HA 0.129 4.653 4.527 -0.005 0.000 0.297 89 F C 0.037 175.871 175.800 0.057 0.000 1.113 89 F CA -0.148 57.876 58.000 0.041 0.000 1.367 89 F CB 0.348 39.355 39.000 0.012 0.000 1.111 89 F HN 0.318 nan 8.300 nan 0.000 0.590 90 L N 0.054 121.414 121.223 0.228 0.000 2.289 90 L HA 0.332 4.670 4.340 -0.005 0.000 0.285 90 L C 0.591 177.568 176.870 0.178 0.000 1.049 90 L CA -0.588 54.359 54.840 0.179 0.000 0.804 90 L CB 1.103 43.258 42.059 0.160 0.000 1.195 90 L HN -0.175 nan 8.230 nan 0.000 0.428 91 S N 1.427 117.200 115.700 0.122 0.000 2.573 91 S HA 0.687 5.155 4.470 -0.005 0.000 0.277 91 S C 0.407 175.055 174.600 0.080 0.000 1.346 91 S CA 0.280 58.533 58.200 0.088 0.000 1.034 91 S CB 0.753 63.978 63.200 0.041 0.000 0.879 91 S HN 1.007 nan 8.310 nan 0.000 0.528 92 G N 0.613 109.421 108.800 0.013 0.000 2.337 92 G HA2 0.256 4.213 3.960 -0.005 0.000 0.298 92 G HA3 0.256 4.213 3.960 -0.005 0.000 0.298 92 G C -2.209 172.555 174.900 -0.227 0.000 1.335 92 G CA -1.171 43.877 45.100 -0.086 0.000 0.875 92 G HN 0.573 nan 8.290 nan 0.000 0.579 93 W N 0.847 122.038 121.300 -0.182 0.000 2.335 93 W HA 0.682 5.339 4.660 -0.006 0.000 0.306 93 W C 0.321 176.631 176.519 -0.348 0.000 1.216 93 W CA 0.208 57.443 57.345 -0.183 0.000 1.237 93 W CB 0.883 30.236 29.460 -0.178 0.000 1.243 93 W HN 0.572 nan 8.180 nan 0.000 0.493 94 H N -0.120 118.988 119.070 0.063 0.000 2.865 94 H HA 0.421 4.975 4.556 -0.005 0.000 0.372 94 H C -0.067 175.244 175.328 -0.029 0.000 1.173 94 H CA -1.016 55.024 56.048 -0.014 0.000 1.147 94 H CB 1.868 31.555 29.762 -0.126 0.000 1.805 94 H HN 0.185 nan 8.280 nan 0.000 0.553 95 T N 1.856 116.442 114.554 0.053 0.000 2.845 95 T HA 0.591 4.938 4.350 -0.005 0.000 0.288 95 T C 0.008 174.624 174.700 -0.140 0.000 0.980 95 T CA -0.619 61.438 62.100 -0.073 0.000 1.071 95 T CB -0.132 68.655 68.868 -0.135 0.000 0.941 95 T HN 0.555 nan 8.240 nan 0.000 0.487 96 I N 1.087 121.524 120.570 -0.221 0.000 3.206 96 I HA 0.695 4.863 4.170 -0.005 0.000 0.313 96 I C -1.655 174.221 176.117 -0.403 0.000 1.103 96 I CA -1.841 59.348 61.300 -0.186 0.000 0.985 96 I CB 1.941 39.893 38.000 -0.081 0.000 1.240 96 I HN 0.523 nan 8.210 nan 0.000 0.464 97 Y N 2.273 122.559 120.300 -0.024 0.000 2.328 97 Y HA 0.587 5.135 4.550 -0.004 0.000 0.336 97 Y C -0.052 175.835 175.900 -0.023 0.000 0.960 97 Y CA -0.588 57.500 58.100 -0.019 0.000 1.134 97 Y CB 1.610 40.059 38.460 -0.020 0.000 1.166 97 Y HN 0.346 nan 8.280 nan 0.000 0.464 98 L N 5.237 126.503 121.223 0.072 0.000 2.476 98 L HA 0.176 4.513 4.340 -0.005 0.000 0.255 98 L C -1.310 175.589 176.870 0.048 0.000 1.218 98 L CA -1.665 53.195 54.840 0.034 0.000 0.819 98 L CB 0.368 42.431 42.059 0.006 0.000 1.119 98 L HN 0.423 nan 8.230 nan 0.000 0.485 99 P HA -0.173 nan 4.420 nan 0.000 0.222 99 P C 0.434 177.744 177.300 0.018 0.000 1.142 99 P CA 1.172 64.276 63.100 0.007 0.000 0.788 99 P CB -0.018 31.669 31.700 -0.020 0.000 0.767 100 D N -2.579 117.838 120.400 0.028 0.000 2.349 100 D HA 0.011 4.649 4.640 -0.005 0.000 0.214 100 D C 0.311 176.644 176.300 0.055 0.000 1.063 100 D CA -0.237 53.784 54.000 0.035 0.000 0.847 100 D CB -0.742 40.078 40.800 0.034 0.000 0.933 100 D HN 0.117 nan 8.370 nan 0.000 0.513 101 C N -0.291 119.062 119.300 0.088 0.000 5.277 101 C HA -0.177 4.281 4.460 -0.005 0.000 0.225 101 C C 0.822 175.951 174.990 0.233 0.000 1.237 101 C CA -0.147 58.964 59.018 0.156 0.000 1.297 101 C CB -2.753 25.031 27.740 0.074 0.000 1.947 101 C HN 0.624 nan 8.230 nan 0.000 0.642 102 R N 3.226 123.801 120.500 0.125 0.000 2.421 102 R HA 0.311 4.648 4.340 -0.005 0.000 0.305 102 R C -1.996 174.312 176.300 0.013 0.000 1.039 102 R CA -0.397 55.750 56.100 0.078 0.000 1.003 102 R CB 0.597 30.920 30.300 0.038 0.000 0.959 102 R HN 0.356 nan 8.270 nan 0.000 0.427 103 P HA 0.011 nan 4.420 nan 0.000 0.269 103 P C -0.968 176.198 177.300 -0.224 0.000 1.215 103 P CA 0.029 62.902 63.100 -0.378 0.000 0.780 103 P CB 0.798 32.300 31.700 -0.331 0.000 0.898 104 L N 1.463 122.534 121.223 -0.253 0.000 2.543 104 L HA 0.262 4.599 4.340 -0.005 0.000 0.265 104 L C -0.793 176.017 176.870 -0.100 0.000 0.945 104 L CA -0.381 54.382 54.840 -0.128 0.000 0.869 104 L CB 2.418 44.429 42.059 -0.080 0.000 1.294 104 L HN 0.270 nan 8.230 nan 0.000 0.405 105 T N 3.995 118.525 114.554 -0.040 0.000 2.749 105 T HA 0.495 4.842 4.350 -0.005 0.000 0.295 105 T C -0.088 174.735 174.700 0.206 0.000 0.936 105 T CA -0.290 61.842 62.100 0.054 0.000 1.060 105 T CB 1.202 70.086 68.868 0.027 0.000 0.904 105 T HN 0.440 nan 8.240 nan 0.000 0.500 106 V N 1.902 121.936 119.914 0.199 0.000 3.074 106 V HA 0.784 4.901 4.120 -0.005 0.000 0.314 106 V C -0.788 175.107 176.094 -0.333 0.000 1.117 106 V CA -1.473 60.860 62.300 0.055 0.000 1.014 106 V CB 1.841 33.650 31.823 -0.024 0.000 1.057 106 V HN 0.615 nan 8.190 nan 0.000 0.438 107 L N 2.880 123.512 121.223 -0.985 0.000 2.260 107 L HA 0.620 4.957 4.340 -0.005 0.000 0.289 107 L C -0.175 176.435 176.870 -0.433 0.000 1.057 107 L CA 0.179 54.288 54.840 -1.218 0.000 0.811 107 L CB 0.078 41.246 42.059 -1.485 0.000 1.184 107 L HN 0.935 nan 8.230 nan 0.000 0.429 108 c N 4.041 122.497 118.600 -0.240 0.000 2.307 108 c HA 0.352 4.919 4.570 -0.005 0.000 0.340 108 c C 0.079 174.144 174.090 -0.041 0.000 1.275 108 c CA -0.716 55.563 56.329 -0.082 0.000 1.811 108 c CB 0.376 42.856 42.510 -0.050 0.000 2.372 108 c HN 0.739 nan 8.230 nan 0.000 0.531 109 D N 3.763 124.181 120.400 0.031 0.000 2.396 109 D HA 0.261 4.898 4.640 -0.005 0.000 0.225 109 D C 0.550 176.930 176.300 0.133 0.000 1.121 109 D CA -0.295 53.749 54.000 0.073 0.000 0.853 109 D CB 0.689 41.533 40.800 0.072 0.000 1.043 109 D HN 0.339 nan 8.370 nan 0.000 0.500 110 M N 2.265 121.918 119.600 0.088 0.000 2.428 110 M HA 0.084 4.561 4.480 -0.005 0.000 0.239 110 M C 0.814 177.181 176.300 0.111 0.000 1.121 110 M CA 0.142 55.496 55.300 0.089 0.000 1.019 110 M CB -0.037 32.612 32.600 0.081 0.000 1.485 110 M HN 0.297 nan 8.290 nan 0.000 0.484 111 D N 0.362 120.820 120.400 0.097 0.000 2.379 111 D HA 0.041 4.678 4.640 -0.005 0.000 0.218 111 D C -0.086 176.244 176.300 0.050 0.000 1.006 111 D CA 0.815 54.852 54.000 0.062 0.000 0.893 111 D CB 0.730 41.549 40.800 0.032 0.000 1.019 111 D HN 0.070 nan 8.370 nan 0.000 0.503 112 T N 0.879 115.476 114.554 0.071 0.000 2.806 112 T HA 0.151 4.498 4.350 -0.005 0.000 0.290 112 T C -0.343 174.442 174.700 0.141 0.000 0.966 112 T CA -0.333 61.770 62.100 0.006 0.000 1.060 112 T CB 1.251 70.030 68.868 -0.148 0.000 0.927 112 T HN 0.028 nan 8.240 nan 0.000 0.485 113 D N 1.817 122.242 120.400 0.043 0.000 2.686 113 D HA -0.208 4.430 4.640 -0.005 0.000 0.235 113 D C 1.267 177.687 176.300 0.201 0.000 1.160 113 D CA 1.973 56.037 54.000 0.107 0.000 0.645 113 D CB -1.288 39.603 40.800 0.151 0.000 1.039 113 D HN 1.140 nan 8.370 nan 0.000 0.423 114 G N -1.531 107.333 108.800 0.107 0.000 2.253 114 G HA2 0.039 3.996 3.960 -0.005 0.000 0.251 114 G HA3 0.039 3.996 3.960 -0.005 0.000 0.251 114 G C 1.411 176.346 174.900 0.058 0.000 0.998 114 G CA 0.743 45.879 45.100 0.061 0.000 0.621 114 G HN 1.832 nan 8.290 nan 0.000 0.524 115 G N -1.032 107.859 108.800 0.152 0.000 2.782 115 G HA2 0.454 4.412 3.960 -0.005 0.000 0.228 115 G HA3 0.454 4.412 3.960 -0.005 0.000 0.228 115 G C 1.459 176.277 174.900 -0.136 0.000 1.372 115 G CA 1.303 46.479 45.100 0.127 0.000 0.862 115 G HN 2.589 nan 8.290 nan 0.000 0.547 116 G N -2.425 106.311 108.800 -0.107 0.000 2.132 116 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.228 116 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.228 116 G C 0.251 174.981 174.900 -0.282 0.000 1.000 116 G CA 0.877 45.841 45.100 -0.225 0.000 0.693 116 G HN 1.521 nan 8.290 nan 0.000 0.515 117 W N 0.496 121.758 121.300 -0.063 0.000 2.365 117 W HA 0.617 5.275 4.660 -0.003 0.000 0.316 117 W C 0.554 177.034 176.519 -0.066 0.000 1.164 117 W CA -0.448 56.865 57.345 -0.054 0.000 1.204 117 W CB 1.280 30.703 29.460 -0.061 0.000 1.213 117 W HN 0.050 nan 8.180 nan 0.000 0.539 118 T N 2.903 117.576 114.554 0.198 0.000 2.744 118 T HA 0.348 4.696 4.350 -0.005 0.000 0.291 118 T C -0.323 174.463 174.700 0.143 0.000 0.957 118 T CA -0.620 61.546 62.100 0.109 0.000 1.002 118 T CB 0.576 69.495 68.868 0.085 0.000 0.919 118 T HN 0.089 nan 8.240 nan 0.000 0.468 119 V N 5.670 125.615 119.914 0.051 0.000 2.406 119 V HA 0.263 4.380 4.120 -0.005 0.000 0.272 119 V C 0.559 176.727 176.094 0.123 0.000 1.043 119 V CA -0.396 61.899 62.300 -0.007 0.000 0.915 119 V CB 0.075 31.883 31.823 -0.024 0.000 0.988 119 V HN 0.974 nan 8.190 nan 0.000 0.466 120 F N 1.353 121.290 119.950 -0.022 0.000 2.704 120 F HA 0.492 5.017 4.527 -0.003 0.000 0.304 120 F C 0.504 176.113 175.800 -0.318 0.000 1.094 120 F CA -0.130 57.813 58.000 -0.095 0.000 1.275 120 F CB 0.357 39.212 39.000 -0.242 0.000 1.073 120 F HN 0.430 nan 8.300 nan 0.000 0.586 121 Q N 1.883 121.253 119.800 -0.717 0.000 2.315 121 Q HA 0.492 4.829 4.340 -0.005 0.000 0.273 121 Q C -1.677 173.933 176.000 -0.650 0.000 1.053 121 Q CA -0.579 54.894 55.803 -0.549 0.000 0.817 121 Q CB 2.966 31.614 28.738 -0.150 0.000 1.326 121 Q HN 0.545 nan 8.270 nan 0.000 0.423 122 R N 2.508 122.608 120.500 -0.667 0.000 2.515 122 R HA 0.493 4.830 4.340 -0.005 0.000 0.278 122 R C -1.389 174.789 176.300 -0.203 0.000 1.107 122 R CA -0.500 55.343 56.100 -0.429 0.000 0.945 122 R CB 1.173 31.213 30.300 -0.432 0.000 1.219 122 R HN 0.496 nan 8.270 nan 0.000 0.434 123 R N 3.272 123.684 120.500 -0.146 0.000 2.599 123 R HA 0.479 4.816 4.340 -0.005 0.000 0.295 123 R C -0.585 175.744 176.300 0.048 0.000 0.963 123 R CA -0.722 55.342 56.100 -0.060 0.000 0.883 123 R CB 2.013 32.263 30.300 -0.082 0.000 1.171 123 R HN 0.468 nan 8.270 nan 0.000 0.450 124 V N 0.825 120.789 119.914 0.083 0.000 3.289 124 V HA -0.010 4.107 4.120 -0.005 0.000 0.262 124 V C -0.623 175.492 176.094 0.034 0.000 1.707 124 V CA 1.050 63.402 62.300 0.085 0.000 1.024 124 V CB 0.558 32.417 31.823 0.059 0.000 0.871 124 V HN 0.912 nan 8.190 nan 0.000 0.397 125 D N -1.648 118.589 120.400 -0.271 0.000 2.489 125 D HA 0.237 4.874 4.640 -0.005 0.000 0.343 125 D C 1.255 177.011 176.300 -0.906 0.000 1.295 125 D CA 0.774 54.517 54.000 -0.428 0.000 0.908 125 D CB 0.033 40.755 40.800 -0.131 0.000 1.382 125 D HN 0.733 nan 8.370 nan 0.000 0.468 126 G N 0.806 108.851 108.800 -1.258 0.000 2.153 126 G HA2 -0.342 3.616 3.960 -0.005 0.000 0.252 126 G HA3 -0.342 3.616 3.960 -0.005 0.000 0.252 126 G C 1.133 175.909 174.900 -0.207 0.000 0.994 126 G CA 0.997 45.615 45.100 -0.803 0.000 0.698 126 G HN 0.931 nan 8.290 nan 0.000 0.521 127 S N -1.920 113.708 115.700 -0.120 0.000 2.522 127 S HA 0.437 4.904 4.470 -0.005 0.000 0.227 127 S C 0.805 175.454 174.600 0.081 0.000 0.986 127 S CA 0.796 58.992 58.200 -0.005 0.000 0.929 127 S CB 0.690 63.892 63.200 0.005 0.000 0.769 127 S HN 0.849 nan 8.310 nan 0.000 0.529 128 V N 2.539 122.557 119.914 0.173 0.000 2.459 128 V HA 0.388 4.505 4.120 -0.005 0.000 0.295 128 V C -0.607 175.697 176.094 0.350 0.000 1.029 128 V CA -0.991 61.462 62.300 0.254 0.000 0.874 128 V CB 1.626 33.648 31.823 0.331 0.000 0.985 128 V HN 0.234 nan 8.190 nan 0.000 0.438 129 D N 2.685 123.208 120.400 0.206 0.000 2.358 129 D HA 0.171 4.808 4.640 -0.005 0.000 0.258 129 D C 0.093 176.501 176.300 0.179 0.000 1.223 129 D CA 0.226 54.346 54.000 0.200 0.000 0.886 129 D CB 0.705 41.550 40.800 0.074 0.000 1.120 129 D HN 0.377 nan 8.370 nan 0.000 0.482 130 F N 2.674 122.750 119.950 0.211 0.000 2.695 130 F HA 0.117 4.641 4.527 -0.005 0.000 0.303 130 F C 0.381 176.362 175.800 0.303 0.000 1.091 130 F CA -0.447 57.737 58.000 0.308 0.000 1.300 130 F CB -0.039 39.209 39.000 0.413 0.000 1.071 130 F HN 0.396 nan 8.300 nan 0.000 0.578 131 Y N 3.268 123.684 120.300 0.192 0.000 2.667 131 Y HA 0.355 4.903 4.550 -0.004 0.000 0.340 131 Y C 0.172 176.099 175.900 0.044 0.000 1.303 131 Y CA -0.898 57.281 58.100 0.132 0.000 1.769 131 Y CB -0.725 37.786 38.460 0.087 0.000 1.804 131 Y HN -0.169 nan 8.280 nan 0.000 0.451 132 R N 1.524 122.000 120.500 -0.039 0.000 2.902 132 R HA 0.296 4.634 4.340 -0.005 0.000 0.258 132 R C -0.342 175.939 176.300 -0.031 0.000 1.071 132 R CA -0.863 55.126 56.100 -0.185 0.000 1.024 132 R CB 0.755 30.714 30.300 -0.568 0.000 1.184 132 R HN 0.548 nan 8.270 nan 0.000 0.492 133 D N -0.833 119.542 120.400 -0.041 0.000 2.451 133 D HA -0.029 4.608 4.640 -0.005 0.000 0.259 133 D C 0.990 177.432 176.300 0.237 0.000 1.201 133 D CA -0.594 53.446 54.000 0.067 0.000 1.028 133 D CB 0.551 41.374 40.800 0.039 0.000 1.095 133 D HN 0.497 nan 8.370 nan 0.000 0.539 134 W N 0.416 121.774 121.300 0.096 0.000 2.335 134 W HA -0.264 4.394 4.660 -0.004 0.000 0.311 134 W C 1.810 178.457 176.519 0.214 0.000 1.213 134 W CA 2.356 59.808 57.345 0.179 0.000 1.274 134 W CB -0.462 29.081 29.460 0.138 0.000 1.148 134 W HN 0.528 nan 8.180 nan 0.000 0.498 135 A N 0.242 123.251 122.820 0.317 0.000 1.972 135 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 135 A C 1.922 179.564 177.584 0.097 0.000 1.169 135 A CA 2.469 54.625 52.037 0.199 0.000 0.635 135 A CB -1.166 17.942 19.000 0.181 0.000 0.810 135 A HN 0.332 nan 8.150 nan 0.000 0.446 136 T N -1.700 112.897 114.554 0.072 0.000 2.770 136 T HA -0.075 4.272 4.350 -0.005 0.000 0.263 136 T C 1.717 176.477 174.700 0.099 0.000 1.039 136 T CA 1.461 63.569 62.100 0.012 0.000 1.142 136 T CB -0.412 68.343 68.868 -0.188 0.000 0.868 136 T HN 0.525 nan 8.240 nan 0.000 0.435 137 Y N 1.727 122.057 120.300 0.049 0.000 2.274 137 Y HA -0.082 4.465 4.550 -0.005 0.000 0.290 137 Y C 2.500 178.370 175.900 -0.049 0.000 1.145 137 Y CA 1.192 59.324 58.100 0.052 0.000 1.203 137 Y CB -0.145 38.249 38.460 -0.111 0.000 0.984 137 Y HN 0.121 nan 8.280 nan 0.000 0.533 138 K N 0.795 121.151 120.400 -0.074 0.000 2.026 138 K HA -0.266 4.052 4.320 -0.005 0.000 0.208 138 K C 1.948 178.545 176.600 -0.004 0.000 1.048 138 K CA 2.059 58.263 56.287 -0.139 0.000 0.929 138 K CB -0.210 32.265 32.500 -0.042 0.000 0.713 138 K HN 0.519 nan 8.250 nan 0.000 0.439 139 Q N -0.378 119.459 119.800 0.062 0.000 2.398 139 Q HA 0.155 4.492 4.340 -0.005 0.000 0.204 139 Q C 0.335 176.381 176.000 0.077 0.000 0.932 139 Q CA 0.480 56.322 55.803 0.066 0.000 0.916 139 Q CB 0.466 29.244 28.738 0.067 0.000 1.024 139 Q HN 0.344 nan 8.270 nan 0.000 0.504 140 G N 1.189 110.078 108.800 0.149 0.000 2.663 140 G HA2 0.020 3.977 3.960 -0.005 0.000 0.686 140 G HA3 0.020 3.977 3.960 -0.005 0.000 0.686 140 G C -0.682 174.318 174.900 0.165 0.000 1.246 140 G CA -0.437 44.740 45.100 0.128 0.000 0.795 140 G HN 0.601 nan 8.290 nan 0.000 0.627 141 F N -1.163 118.791 119.950 0.006 0.000 2.741 141 F HA 0.899 5.422 4.527 -0.006 0.000 0.311 141 F C 0.654 176.433 175.800 -0.034 0.000 1.149 141 F CA 0.108 58.061 58.000 -0.079 0.000 0.930 141 F CB 1.085 39.959 39.000 -0.209 0.000 1.312 141 F HN 2.497 nan 8.300 nan 0.000 0.450 142 G N 0.733 109.627 108.800 0.157 0.000 2.378 142 G HA2 0.407 4.364 3.960 -0.005 0.000 0.198 142 G HA3 0.407 4.364 3.960 -0.005 0.000 0.198 142 G C -1.347 173.600 174.900 0.078 0.000 1.223 142 G CA -0.350 44.827 45.100 0.128 0.000 1.088 142 G HN 1.740 nan 8.290 nan 0.000 0.530 143 S N -1.329 114.440 115.700 0.115 0.000 2.540 143 S HA 0.632 5.100 4.470 -0.005 0.000 0.275 143 S C 1.017 175.581 174.600 -0.061 0.000 1.123 143 S CA 0.029 58.224 58.200 -0.009 0.000 0.907 143 S CB 1.765 64.981 63.200 0.027 0.000 1.081 143 S HN 0.765 nan 8.310 nan 0.000 0.476 144 R N 1.976 122.237 120.500 -0.399 0.000 2.237 144 R HA 0.031 4.368 4.340 -0.005 0.000 0.219 144 R C 0.897 177.147 176.300 -0.085 0.000 1.080 144 R CA 0.921 56.596 56.100 -0.708 0.000 0.995 144 R CB -0.305 29.109 30.300 -1.477 0.000 0.875 144 R HN 0.499 nan 8.270 nan 0.000 0.462 145 L N -1.098 120.104 121.223 -0.036 0.000 2.554 145 L HA 0.089 4.427 4.340 -0.005 0.000 0.226 145 L C 1.330 178.292 176.870 0.153 0.000 1.137 145 L CA 1.033 55.911 54.840 0.063 0.000 0.863 145 L CB 0.299 42.367 42.059 0.014 0.000 0.985 145 L HN 0.251 nan 8.230 nan 0.000 0.451 146 G N -2.134 106.802 108.800 0.227 0.000 3.454 146 G HA2 0.173 4.130 3.960 -0.005 0.000 0.162 146 G HA3 0.173 4.130 3.960 -0.005 0.000 0.162 146 G C -0.788 174.331 174.900 0.365 0.000 1.223 146 G CA -0.499 44.747 45.100 0.245 0.000 1.394 146 G HN 0.068 nan 8.290 nan 0.000 0.709 147 E N 0.235 120.627 120.200 0.320 0.000 2.277 147 E HA 0.584 4.931 4.350 -0.005 0.000 0.274 147 E C -1.151 175.743 176.600 0.490 0.000 1.022 147 E CA -0.377 56.243 56.400 0.367 0.000 0.853 147 E CB 1.752 31.691 29.700 0.398 0.000 1.086 147 E HN 0.464 nan 8.360 nan 0.000 0.397 148 F N -0.819 119.339 119.950 0.347 0.000 2.741 148 F HA 0.474 4.998 4.527 -0.005 0.000 0.311 148 F C -1.998 173.876 175.800 0.124 0.000 1.149 148 F CA -1.269 56.781 58.000 0.083 0.000 0.930 148 F CB 1.116 40.166 39.000 0.084 0.000 1.312 148 F HN 0.509 nan 8.300 nan 0.000 0.450 149 W N 5.848 126.871 121.300 -0.461 0.000 2.600 149 W HA 0.396 5.053 4.660 -0.006 0.000 0.325 149 W C -0.413 176.075 176.519 -0.052 0.000 1.034 149 W CA -0.912 56.235 57.345 -0.330 0.000 1.226 149 W CB 2.112 31.079 29.460 -0.822 0.000 1.379 149 W HN 0.865 nan 8.180 nan 0.000 0.466 150 L N 4.711 125.794 121.223 -0.235 0.000 2.201 150 L HA 0.072 4.409 4.340 -0.005 0.000 0.212 150 L C 0.891 177.662 176.870 -0.165 0.000 1.105 150 L CA 1.992 56.797 54.840 -0.057 0.000 0.775 150 L CB -0.395 41.664 42.059 0.001 0.000 0.913 150 L HN 0.743 nan 8.230 nan 0.000 0.440 151 G N -0.794 107.803 108.800 -0.338 0.000 3.055 151 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.685 151 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.685 151 G C -0.076 174.737 174.900 -0.147 0.000 1.212 151 G CA -0.258 44.819 45.100 -0.038 0.000 0.822 151 G HN 0.068 nan 8.290 nan 0.000 0.610 152 N N 0.737 119.345 118.700 -0.153 0.000 2.166 152 N HA -0.078 4.659 4.740 -0.005 0.000 0.186 152 N C 1.660 176.946 175.510 -0.374 0.000 1.019 152 N CA 1.497 54.205 53.050 -0.571 0.000 0.856 152 N CB -0.056 37.462 38.487 -1.616 0.000 0.993 152 N HN 0.639 nan 8.380 nan 0.000 0.426 153 D N 0.776 121.089 120.400 -0.145 0.000 2.117 153 D HA -0.075 4.563 4.640 -0.005 0.000 0.197 153 D C 1.497 177.839 176.300 0.070 0.000 0.987 153 D CA 0.782 54.843 54.000 0.102 0.000 0.829 153 D CB -0.301 40.570 40.800 0.119 0.000 0.961 153 D HN 0.217 nan 8.370 nan 0.000 0.460 154 N N 0.422 119.111 118.700 -0.017 0.000 2.142 154 N HA -0.056 4.681 4.740 -0.005 0.000 0.186 154 N C 2.104 177.572 175.510 -0.071 0.000 1.023 154 N CA 0.410 53.438 53.050 -0.035 0.000 0.852 154 N CB -0.186 38.271 38.487 -0.050 0.000 0.998 154 N HN 0.283 nan 8.380 nan 0.000 0.424 155 I N 0.586 121.070 120.570 -0.143 0.000 2.226 155 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 155 I C 2.473 178.519 176.117 -0.118 0.000 1.100 155 I CA 1.016 62.186 61.300 -0.217 0.000 1.374 155 I CB -0.404 37.346 38.000 -0.416 0.000 1.057 155 I HN 0.306 nan 8.210 nan 0.000 0.413 156 H N 1.625 120.630 119.070 -0.110 0.000 2.293 156 H HA -0.194 4.359 4.556 -0.005 0.000 0.300 156 H C 2.256 177.562 175.328 -0.037 0.000 1.082 156 H CA 1.860 57.883 56.048 -0.042 0.000 1.308 156 H CB 0.172 29.982 29.762 0.078 0.000 1.375 156 H HN 0.323 nan 8.280 nan 0.000 0.495 157 A N 1.240 123.975 122.820 -0.141 0.000 1.917 157 A HA -0.172 4.146 4.320 -0.005 0.000 0.219 157 A C 2.546 180.032 177.584 -0.163 0.000 1.182 157 A CA 1.535 53.467 52.037 -0.176 0.000 0.633 157 A CB -0.888 18.090 19.000 -0.037 0.000 0.819 157 A HN 0.418 nan 8.150 nan 0.000 0.448 158 L N 0.295 121.450 121.223 -0.114 0.000 2.046 158 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 158 L C 1.901 178.721 176.870 -0.083 0.000 1.077 158 L CA 2.147 56.941 54.840 -0.076 0.000 0.747 158 L CB -0.770 41.257 42.059 -0.053 0.000 0.896 158 L HN 0.632 nan 8.230 nan 0.000 0.432 165 E N 4.124 124.433 120.200 0.181 0.000 2.222 165 E HA 0.719 5.066 4.350 -0.005 0.000 0.267 165 E C -1.091 175.739 176.600 0.384 0.000 0.963 165 E CA -1.045 55.518 56.400 0.272 0.000 0.837 165 E CB 1.621 31.458 29.700 0.229 0.000 1.183 165 E HN 0.401 nan 8.360 nan 0.000 0.403 166 L N 1.830 123.250 121.223 0.330 0.000 2.317 166 L HA 0.498 4.836 4.340 -0.005 0.000 0.281 166 L C -0.746 176.223 176.870 0.165 0.000 1.024 166 L CA -0.442 54.496 54.840 0.163 0.000 0.810 166 L CB 1.463 43.427 42.059 -0.157 0.000 1.240 166 L HN 0.709 nan 8.230 nan 0.000 0.427 167 R N 2.755 123.206 120.500 -0.082 0.000 2.575 167 R HA 0.640 4.977 4.340 -0.005 0.000 0.293 167 R C -1.456 174.659 176.300 -0.310 0.000 0.983 167 R CA -0.391 55.538 56.100 -0.285 0.000 0.887 167 R CB 1.716 31.478 30.300 -0.897 0.000 1.184 167 R HN 0.759 nan 8.270 nan 0.000 0.445 168 T N 3.136 117.566 114.554 -0.206 0.000 2.779 168 T HA 0.311 4.658 4.350 -0.005 0.000 0.280 168 T C -1.117 173.390 174.700 -0.320 0.000 0.987 168 T CA -0.704 61.228 62.100 -0.280 0.000 0.966 168 T CB 1.274 69.965 68.868 -0.295 0.000 0.933 168 T HN 0.429 nan 8.240 nan 0.000 0.442 169 D N 2.719 122.919 120.400 -0.334 0.000 2.256 169 D HA 0.610 5.247 4.640 -0.005 0.000 0.246 169 D C -0.539 175.547 176.300 -0.357 0.000 1.042 169 D CA -0.364 53.466 54.000 -0.283 0.000 0.841 169 D CB 1.920 42.580 40.800 -0.234 0.000 1.223 169 D HN 0.346 nan 8.370 nan 0.000 0.470 170 L N 1.218 122.210 121.223 -0.384 0.000 2.436 170 L HA 0.596 4.933 4.340 -0.005 0.000 0.268 170 L C -0.803 175.859 176.870 -0.347 0.000 0.974 170 L CA -0.927 53.580 54.840 -0.556 0.000 0.826 170 L CB 2.279 43.679 42.059 -1.098 0.000 1.291 170 L HN -0.023 nan 8.230 nan 0.000 0.406 171 V N 0.598 120.350 119.914 -0.269 0.000 2.876 171 V HA 0.524 4.641 4.120 -0.005 0.000 0.312 171 V C -0.975 175.006 176.094 -0.189 0.000 1.085 171 V CA -0.637 61.478 62.300 -0.308 0.000 0.945 171 V CB 2.462 33.972 31.823 -0.522 0.000 1.017 171 V HN 0.874 nan 8.190 nan 0.000 0.428 172 D N 1.113 121.377 120.400 -0.227 0.000 2.506 172 D HA 0.392 5.030 4.640 -0.005 0.000 0.254 172 D C 0.234 176.339 176.300 -0.326 0.000 1.089 172 D CA -0.848 52.991 54.000 -0.267 0.000 1.050 172 D CB 0.917 41.715 40.800 -0.004 0.000 1.221 172 D HN 0.263 nan 8.370 nan 0.000 0.589 173 F N -0.842 119.157 119.950 0.082 0.000 2.811 173 F HA 0.203 4.735 4.527 0.010 0.000 0.301 173 F C 1.768 177.593 175.800 0.042 0.000 1.151 173 F CA 0.112 58.145 58.000 0.054 0.000 1.412 173 F CB -0.175 38.859 39.000 0.056 0.000 1.113 173 F HN 0.308 nan 8.300 nan 0.000 0.579 174 E N -0.281 120.013 120.200 0.156 0.000 2.474 174 E HA -0.000 4.347 4.350 -0.005 0.000 0.195 174 E C -0.291 176.340 176.600 0.051 0.000 1.039 174 E CA 0.239 56.699 56.400 0.100 0.000 0.881 174 E CB 0.049 29.799 29.700 0.083 0.000 0.970 174 E HN 0.262 nan 8.360 nan 0.000 0.486 175 D N 0.512 120.903 120.400 -0.016 0.000 3.110 175 D HA -0.112 4.525 4.640 -0.005 0.000 0.214 175 D C -0.893 175.362 176.300 -0.075 0.000 1.112 175 D CA 0.268 54.222 54.000 -0.076 0.000 0.927 175 D CB -0.991 39.854 40.800 0.075 0.000 1.095 175 D HN 0.110 nan 8.370 nan 0.000 0.429 176 N N 0.748 119.402 118.700 -0.075 0.000 2.470 176 N HA 0.213 4.950 4.740 -0.005 0.000 0.268 176 N C -0.589 174.854 175.510 -0.113 0.000 1.136 176 N CA 0.300 53.352 53.050 0.004 0.000 0.961 176 N CB 0.264 38.758 38.487 0.011 0.000 1.067 176 N HN 0.146 nan 8.380 nan 0.000 0.468 177 Y N 1.034 121.335 120.300 0.002 0.000 2.320 177 Y HA 0.295 4.843 4.550 -0.003 0.000 0.334 177 Y C 0.934 176.843 175.900 0.015 0.000 1.055 177 Y CA -0.336 57.756 58.100 -0.013 0.000 1.143 177 Y CB 1.010 39.449 38.460 -0.035 0.000 1.193 177 Y HN 0.289 nan 8.280 nan 0.000 0.477 178 Q N 2.694 122.549 119.800 0.091 0.000 2.495 178 Q HA 0.743 5.080 4.340 -0.005 0.000 0.283 178 Q C -1.517 174.556 176.000 0.121 0.000 1.097 178 Q CA -1.125 54.730 55.803 0.086 0.000 0.836 178 Q CB 3.112 31.833 28.738 -0.029 0.000 1.426 178 Q HN 0.607 nan 8.270 nan 0.000 0.459 179 F N -1.892 117.948 119.950 -0.182 0.000 2.770 179 F HA 0.823 5.347 4.527 -0.006 0.000 0.313 179 F C -2.232 173.450 175.800 -0.198 0.000 1.154 179 F CA -1.076 56.778 58.000 -0.243 0.000 0.923 179 F CB 0.768 39.647 39.000 -0.201 0.000 1.301 179 F HN 0.552 nan 8.300 nan 0.000 0.449 180 A N 2.517 125.110 122.820 -0.379 0.000 2.455 180 A HA 0.755 5.072 4.320 -0.005 0.000 0.300 180 A C -1.721 175.744 177.584 -0.200 0.000 1.040 180 A CA -0.861 50.968 52.037 -0.346 0.000 0.697 180 A CB 1.930 20.981 19.000 0.084 0.000 1.265 180 A HN 0.920 nan 8.150 nan 0.000 0.407 181 K N 1.805 121.913 120.400 -0.486 0.000 2.426 181 K HA 0.620 4.937 4.320 -0.005 0.000 0.254 181 K C -1.994 174.303 176.600 -0.505 0.000 0.936 181 K CA -0.386 55.744 56.287 -0.261 0.000 0.801 181 K CB 1.218 33.682 32.500 -0.060 0.000 1.139 181 K HN 0.681 nan 8.250 nan 0.000 0.424 182 Y N 1.955 122.246 120.300 -0.016 0.000 2.429 182 Y HA 0.314 4.861 4.550 -0.005 0.000 0.342 182 Y C 1.334 177.286 175.900 0.087 0.000 1.004 182 Y CA -0.795 57.333 58.100 0.047 0.000 1.075 182 Y CB 1.703 40.242 38.460 0.133 0.000 1.214 182 Y HN 0.565 nan 8.280 nan 0.000 0.455 183 R N 1.080 121.704 120.500 0.206 0.000 2.081 183 R HA -0.081 4.256 4.340 -0.005 0.000 0.235 183 R C -0.091 176.313 176.300 0.174 0.000 1.131 183 R CA 1.582 57.772 56.100 0.149 0.000 0.960 183 R CB -0.006 30.361 30.300 0.111 0.000 0.856 183 R HN 0.746 nan 8.270 nan 0.000 0.436 184 S N -1.882 113.946 115.700 0.214 0.000 2.588 184 S HA 0.572 5.039 4.470 -0.005 0.000 0.275 184 S C -1.100 173.662 174.600 0.269 0.000 1.130 184 S CA -0.978 57.339 58.200 0.195 0.000 0.855 184 S CB 2.109 65.378 63.200 0.115 0.000 1.116 184 S HN 0.208 nan 8.310 nan 0.000 0.472 185 F N 0.925 120.895 119.950 0.034 0.000 2.623 185 F HA 0.719 5.244 4.527 -0.004 0.000 0.323 185 F C -1.328 174.445 175.800 -0.046 0.000 1.158 185 F CA -0.336 57.650 58.000 -0.023 0.000 1.030 185 F CB 1.363 40.369 39.000 0.009 0.000 1.280 185 F HN 0.982 nan 8.300 nan 0.000 0.474 186 K N 6.076 126.038 120.400 -0.729 0.000 2.525 186 K HA 0.702 5.019 4.320 -0.005 0.000 0.254 186 K C -1.972 174.224 176.600 -0.673 0.000 0.934 186 K CA -0.879 55.052 56.287 -0.593 0.000 0.802 186 K CB 2.273 34.627 32.500 -0.243 0.000 1.295 186 K HN 0.673 nan 8.250 nan 0.000 0.433 187 V N 1.490 121.107 119.914 -0.496 0.000 2.513 187 V HA 0.866 4.983 4.120 -0.005 0.000 0.299 187 V C 0.111 176.268 176.094 0.104 0.000 1.035 187 V CA -0.382 61.811 62.300 -0.179 0.000 0.889 187 V CB 1.032 32.818 31.823 -0.061 0.000 0.988 187 V HN 0.944 nan 8.190 nan 0.000 0.440 188 A N 4.220 127.099 122.820 0.098 0.000 2.281 188 A HA 0.522 4.839 4.320 -0.005 0.000 0.271 188 A C 0.377 177.852 177.584 -0.182 0.000 1.196 188 A CA 0.332 52.407 52.037 0.065 0.000 0.807 188 A CB -0.088 18.913 19.000 0.001 0.000 1.138 188 A HN 1.243 nan 8.150 nan 0.000 0.506 189 D N -1.456 118.606 120.400 -0.564 0.000 2.478 189 D HA 0.081 4.719 4.640 -0.005 0.000 0.269 189 D C 0.792 176.729 176.300 -0.605 0.000 1.232 189 D CA 0.081 53.614 54.000 -0.778 0.000 1.059 189 D CB 0.150 40.534 40.800 -0.692 0.000 1.104 189 D HN 0.649 nan 8.370 nan 0.000 0.566 190 E N -0.757 119.077 120.200 -0.611 0.000 2.153 190 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 190 E C 1.925 178.347 176.600 -0.297 0.000 0.988 190 E CA 1.038 57.018 56.400 -0.700 0.000 0.811 190 E CB -0.274 29.300 29.700 -0.211 0.000 0.746 190 E HN 0.524 nan 8.360 nan 0.000 0.466 191 A N 0.931 123.633 122.820 -0.196 0.000 1.933 191 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 191 A C 1.590 179.115 177.584 -0.099 0.000 1.175 191 A CA 1.475 53.446 52.037 -0.110 0.000 0.628 191 A CB -0.286 18.667 19.000 -0.079 0.000 0.814 191 A HN 0.248 nan 8.150 nan 0.000 0.444 192 E N -0.950 119.175 120.200 -0.125 0.000 2.335 192 E HA 0.209 4.556 4.350 -0.005 0.000 0.191 192 E C -0.245 176.342 176.600 -0.022 0.000 1.077 192 E CA -0.318 56.045 56.400 -0.062 0.000 1.010 192 E CB 0.066 29.738 29.700 -0.048 0.000 1.141 192 E HN 0.350 nan 8.360 nan 0.000 0.452 193 K N -0.328 120.045 120.400 -0.044 0.000 3.003 193 K HA -0.271 4.047 4.320 -0.005 0.000 0.257 193 K C -0.859 175.919 176.600 0.297 0.000 0.958 193 K CA 0.532 56.914 56.287 0.158 0.000 0.707 193 K CB -1.932 30.699 32.500 0.218 0.000 1.279 193 K HN 0.451 nan 8.250 nan 0.000 0.479 194 Y N -2.568 117.867 120.300 0.225 0.000 4.236 194 Y HA -0.396 4.152 4.550 -0.004 0.000 0.220 194 Y C 0.865 176.915 175.900 0.249 0.000 1.115 194 Y CA 0.815 59.004 58.100 0.148 0.000 1.811 194 Y CB -2.418 36.063 38.460 0.036 0.000 1.581 194 Y HN 0.565 nan 8.280 nan 0.000 0.643 195 N N 0.788 119.665 118.700 0.295 0.000 1.960 195 N HA -0.095 4.642 4.740 -0.005 0.000 0.299 195 N C -0.006 175.580 175.510 0.127 0.000 1.267 195 N CA 0.143 53.337 53.050 0.239 0.000 0.802 195 N CB 0.279 38.835 38.487 0.114 0.000 1.031 195 N HN 0.361 nan 8.380 nan 0.000 0.490 196 L N 5.897 127.120 121.223 0.001 0.000 2.363 196 L HA 0.203 4.540 4.340 -0.005 0.000 0.286 196 L C -0.742 175.973 176.870 -0.257 0.000 1.106 196 L CA -0.268 54.336 54.840 -0.392 0.000 0.859 196 L CB 0.649 42.113 42.059 -0.992 0.000 1.223 196 L HN 0.248 nan 8.230 nan 0.000 0.446 197 V N 6.967 126.734 119.914 -0.245 0.000 2.304 197 V HA 0.290 4.407 4.120 -0.005 0.000 0.262 197 V C 0.030 176.009 176.094 -0.192 0.000 1.061 197 V CA -0.398 61.802 62.300 -0.167 0.000 0.872 197 V CB 0.734 32.486 31.823 -0.117 0.000 1.077 197 V HN 0.638 nan 8.190 nan 0.000 0.480 198 L N 4.772 125.919 121.223 -0.127 0.000 2.334 198 L HA 0.952 5.289 4.340 -0.005 0.000 0.276 198 L C 0.657 177.555 176.870 0.047 0.000 1.014 198 L CA 0.296 55.105 54.840 -0.052 0.000 0.815 198 L CB 1.807 43.792 42.059 -0.123 0.000 1.268 198 L HN 0.553 nan 8.230 nan 0.000 0.428 199 G N 2.100 110.982 108.800 0.137 0.000 2.525 199 G HA2 0.595 4.552 3.960 -0.005 0.000 0.287 199 G HA3 0.595 4.552 3.960 -0.005 0.000 0.287 199 G C -0.659 174.411 174.900 0.284 0.000 1.350 199 G CA -0.362 44.846 45.100 0.180 0.000 1.039 199 G HN 1.004 nan 8.290 nan 0.000 0.513 200 A N -1.004 121.956 122.820 0.233 0.000 2.425 200 A HA 0.466 4.784 4.320 -0.005 0.000 0.242 200 A C -0.322 177.429 177.584 0.279 0.000 1.077 200 A CA -0.369 51.815 52.037 0.245 0.000 0.781 200 A CB 0.094 19.184 19.000 0.150 0.000 1.020 200 A HN 0.676 nan 8.150 nan 0.000 0.494 201 F N 2.502 122.493 119.950 0.068 0.000 2.495 201 F HA 0.338 4.862 4.527 -0.005 0.000 0.365 201 F C 0.918 176.637 175.800 -0.136 0.000 1.090 201 F CA 0.240 58.109 58.000 -0.218 0.000 1.235 201 F CB 0.906 39.797 39.000 -0.182 0.000 1.119 201 F HN 0.210 nan 8.300 nan 0.000 0.562 202 V N 3.844 123.311 119.914 -0.745 0.000 2.627 202 V HA 0.128 4.245 4.120 -0.005 0.000 0.239 202 V C -0.066 175.731 176.094 -0.495 0.000 1.077 202 V CA 1.232 63.281 62.300 -0.419 0.000 1.103 202 V CB -0.299 31.370 31.823 -0.257 0.000 0.802 202 V HN 0.863 nan 8.190 nan 0.000 0.482 203 E N -1.165 118.463 120.200 -0.954 0.000 2.427 203 E HA 0.533 4.880 4.350 -0.005 0.000 0.279 203 E C -0.681 175.407 176.600 -0.855 0.000 1.120 203 E CA -0.379 55.687 56.400 -0.556 0.000 0.869 203 E CB 1.488 31.113 29.700 -0.126 0.000 1.393 203 E HN 0.393 nan 8.360 nan 0.000 0.443 204 G N 0.660 109.112 108.800 -0.580 0.000 1.980 204 G HA2 0.248 4.205 3.960 -0.005 0.000 0.198 204 G HA3 0.248 4.205 3.960 -0.005 0.000 0.198 204 G C -0.638 173.955 174.900 -0.512 0.000 1.587 204 G CA -0.360 44.046 45.100 -1.157 0.000 0.975 204 G HN 0.983 nan 8.290 nan 0.000 0.682 205 S N 0.839 116.226 115.700 -0.522 0.000 2.898 205 S HA 0.541 5.008 4.470 -0.005 0.000 0.324 205 S C 1.285 175.821 174.600 -0.107 0.000 1.171 205 S CA 0.698 58.836 58.200 -0.102 0.000 1.288 205 S CB 0.841 64.100 63.200 0.099 0.000 1.490 205 S HN 2.393 nan 8.310 nan 0.000 0.570 206 A N 2.048 124.849 122.820 -0.032 0.000 2.422 206 A HA 0.485 4.802 4.320 -0.005 0.000 0.219 206 A C 1.025 178.764 177.584 0.259 0.000 2.882 206 A CA 0.218 52.277 52.037 0.037 0.000 1.556 206 A CB -1.251 17.626 19.000 -0.205 0.000 0.203 206 A HN 2.457 nan 8.150 nan 0.000 0.539 207 G N -0.235 108.675 108.800 0.182 0.000 2.846 207 G HA2 0.210 4.167 3.960 -0.005 0.000 0.660 207 G HA3 0.210 4.167 3.960 -0.005 0.000 0.660 207 G C -0.712 174.274 174.900 0.144 0.000 1.464 207 G CA 0.319 45.456 45.100 0.062 0.000 0.891 207 G HN 1.333 nan 8.290 nan 0.000 0.552 208 D N -0.379 119.772 120.400 -0.415 0.000 2.316 208 D HA 0.577 5.214 4.640 -0.005 0.000 0.245 208 D C 0.765 177.037 176.300 -0.046 0.000 1.171 208 D CA 0.266 54.145 54.000 -0.201 0.000 0.856 208 D CB 0.715 41.151 40.800 -0.606 0.000 1.090 208 D HN 0.381 nan 8.370 nan 0.000 0.476 209 S N 3.335 118.986 115.700 -0.082 0.000 2.941 209 S HA 0.144 4.612 4.470 -0.005 0.000 0.251 209 S C 0.445 174.886 174.600 -0.264 0.000 1.029 209 S CA -0.402 57.461 58.200 -0.562 0.000 1.062 209 S CB 0.346 62.571 63.200 -1.626 0.000 0.977 209 S HN 0.446 nan 8.310 nan 0.000 0.552 210 L N 1.040 122.322 121.223 0.099 0.000 3.174 210 L HA 0.441 4.778 4.340 -0.005 0.000 0.283 210 L C 0.438 177.390 176.870 0.137 0.000 1.187 210 L CA 0.850 55.792 54.840 0.171 0.000 1.018 210 L CB 0.480 42.525 42.059 -0.022 0.000 1.433 210 L HN 0.105 nan 8.230 nan 0.000 0.593 214 N N 2.042 120.764 118.700 0.037 0.000 2.458 214 N HA -0.071 4.666 4.740 -0.005 0.000 0.258 214 N C 0.325 175.833 175.510 -0.003 0.000 1.219 214 N CA 0.603 53.635 53.050 -0.029 0.000 0.902 214 N CB 0.356 38.841 38.487 -0.005 0.000 1.076 214 N HN 0.229 nan 8.380 nan 0.000 0.455 215 N N 1.227 119.912 118.700 -0.025 0.000 2.815 215 N HA -0.210 4.527 4.740 -0.005 0.000 0.248 215 N C -1.693 173.857 175.510 0.066 0.000 1.110 215 N CA 0.702 53.760 53.050 0.014 0.000 0.699 215 N CB -0.846 37.652 38.487 0.018 0.000 1.040 215 N HN 0.624 nan 8.380 nan 0.000 0.555 216 Q N -0.187 119.677 119.800 0.108 0.000 2.337 216 Q HA 0.618 4.955 4.340 -0.005 0.000 0.270 216 Q C -0.615 175.595 176.000 0.350 0.000 1.043 216 Q CA -0.455 55.476 55.803 0.214 0.000 0.794 216 Q CB 1.540 30.438 28.738 0.268 0.000 1.281 216 Q HN 0.229 nan 8.270 nan 0.000 0.446 217 S N 2.467 118.353 115.700 0.310 0.000 2.566 217 S HA 0.183 4.650 4.470 -0.005 0.000 0.280 217 S C -0.266 174.624 174.600 0.485 0.000 1.343 217 S CA -0.173 58.252 58.200 0.376 0.000 1.036 217 S CB 0.060 63.413 63.200 0.255 0.000 0.866 217 S HN 0.529 nan 8.310 nan 0.000 0.526 218 F N 1.751 121.901 119.950 0.334 0.000 2.410 218 F HA 0.378 4.902 4.527 -0.005 0.000 0.334 218 F C 0.520 176.485 175.800 0.276 0.000 1.134 218 F CA -0.072 57.969 58.000 0.069 0.000 1.227 218 F CB 0.717 39.701 39.000 -0.027 0.000 1.194 218 F HN 0.351 nan 8.300 nan 0.000 0.571 219 S N 1.996 117.414 115.700 -0.470 0.000 2.672 219 S HA 0.451 4.919 4.470 -0.005 0.000 0.291 219 S C -0.629 173.792 174.600 -0.298 0.000 1.145 219 S CA -0.767 57.367 58.200 -0.110 0.000 1.013 219 S CB 1.436 64.706 63.200 0.117 0.000 1.017 219 S HN 0.810 nan 8.310 nan 0.000 0.487 220 T N -0.480 114.087 114.554 0.023 0.000 2.950 220 T HA 0.438 4.785 4.350 -0.005 0.000 0.288 220 T C 1.232 175.945 174.700 0.022 0.000 1.035 220 T CA -1.028 61.061 62.100 -0.019 0.000 1.028 220 T CB 1.106 70.066 68.868 0.153 0.000 1.109 220 T HN 0.578 nan 8.240 nan 0.000 0.514 221 K N 0.793 121.167 120.400 -0.044 0.000 2.160 221 K HA -0.198 4.119 4.320 -0.005 0.000 0.206 221 K C 1.148 177.736 176.600 -0.021 0.000 1.047 221 K CA 2.087 58.345 56.287 -0.048 0.000 0.930 221 K CB -0.491 31.889 32.500 -0.200 0.000 0.720 221 K HN 0.744 nan 8.250 nan 0.000 0.450 222 D N -0.021 120.378 120.400 -0.001 0.000 2.354 222 D HA -0.074 4.563 4.640 -0.005 0.000 0.209 222 D C 0.277 176.576 176.300 -0.002 0.000 1.015 222 D CA 0.333 54.338 54.000 0.008 0.000 0.867 222 D CB 0.107 40.923 40.800 0.026 0.000 0.933 222 D HN 0.228 nan 8.370 nan 0.000 0.520 223 Q N 1.171 120.982 119.800 0.018 0.000 2.607 223 Q HA 0.156 4.493 4.340 -0.005 0.000 0.247 223 Q C -1.337 174.628 176.000 -0.058 0.000 1.033 223 Q CA -0.533 55.209 55.803 -0.102 0.000 0.769 223 Q CB 1.436 29.974 28.738 -0.333 0.000 1.169 223 Q HN 0.063 nan 8.270 nan 0.000 0.508 224 D N 1.414 121.783 120.400 -0.051 0.000 2.383 224 D HA 0.068 4.705 4.640 -0.005 0.000 0.252 224 D C 0.189 176.476 176.300 -0.021 0.000 1.166 224 D CA 0.446 54.437 54.000 -0.016 0.000 0.879 224 D CB 0.685 41.477 40.800 -0.013 0.000 1.164 224 D HN 0.309 nan 8.370 nan 0.000 0.462 225 N N 2.213 120.931 118.700 0.030 0.000 2.081 225 N HA 0.036 4.773 4.740 -0.005 0.000 0.230 225 N C -0.906 174.659 175.510 0.092 0.000 1.351 225 N CA -0.280 52.798 53.050 0.047 0.000 0.840 225 N CB 0.349 38.876 38.487 0.066 0.000 1.189 225 N HN 0.552 nan 8.380 nan 0.000 0.503 226 D N -0.109 120.353 120.400 0.103 0.000 2.371 226 D HA 0.088 4.725 4.640 -0.005 0.000 0.242 226 D C 1.379 177.731 176.300 0.088 0.000 1.218 226 D CA -0.337 53.742 54.000 0.131 0.000 0.945 226 D CB 0.991 41.877 40.800 0.142 0.000 1.137 226 D HN -0.071 nan 8.370 nan 0.000 0.464 227 L N -0.840 120.439 121.223 0.093 0.000 2.492 227 L HA 0.070 4.407 4.340 -0.005 0.000 0.223 227 L C 1.127 178.024 176.870 0.045 0.000 1.132 227 L CA 0.135 55.013 54.840 0.062 0.000 0.850 227 L CB -0.778 41.317 42.059 0.061 0.000 0.966 227 L HN 0.494 nan 8.230 nan 0.000 0.454 228 N N 0.745 119.474 118.700 0.048 0.000 2.419 228 N HA 0.006 4.744 4.740 -0.005 0.000 0.264 228 N C 1.269 176.790 175.510 0.019 0.000 1.031 228 N CA 0.096 53.164 53.050 0.029 0.000 0.951 228 N CB 1.337 39.840 38.487 0.027 0.000 1.101 228 N HN 0.037 nan 8.380 nan 0.000 0.488 229 T N 0.475 115.037 114.554 0.014 0.000 2.969 229 T HA -0.058 4.289 4.350 -0.005 0.000 0.271 229 T C 0.920 175.624 174.700 0.006 0.000 1.127 229 T CA 0.352 62.457 62.100 0.009 0.000 1.102 229 T CB -0.195 68.677 68.868 0.007 0.000 0.855 229 T HN 0.438 nan 8.240 nan 0.000 0.536 230 G N 0.692 109.496 108.800 0.006 0.000 2.356 230 G HA2 0.431 4.388 3.960 -0.005 0.000 0.322 230 G HA3 0.431 4.388 3.960 -0.005 0.000 0.322 230 G C -0.764 174.130 174.900 -0.011 0.000 1.125 230 G CA -1.032 44.069 45.100 0.002 0.000 0.885 230 G HN 0.465 nan 8.290 nan 0.000 0.467 231 N N 1.753 120.444 118.700 -0.015 0.000 2.400 231 N HA 0.060 4.797 4.740 -0.005 0.000 0.267 231 N C 1.501 176.956 175.510 -0.092 0.000 1.208 231 N CA -0.638 52.391 53.050 -0.035 0.000 0.951 231 N CB 0.190 38.672 38.487 -0.008 0.000 1.227 231 N HN 0.408 nan 8.380 nan 0.000 0.488 232 c N 2.646 121.122 118.600 -0.207 0.000 2.413 232 c HA -0.164 4.403 4.570 -0.005 0.000 0.277 232 c C 2.756 176.471 174.090 -0.625 0.000 1.228 232 c CA 0.931 56.977 56.329 -0.471 0.000 1.731 232 c CB -1.517 40.506 42.510 -0.813 0.000 2.042 232 c HN 0.918 nan 8.230 nan 0.000 0.468 233 A N 0.374 122.837 122.820 -0.595 0.000 1.958 233 A HA -0.149 4.168 4.320 -0.005 0.000 0.221 233 A C 2.283 179.941 177.584 0.124 0.000 1.178 233 A CA 2.519 54.492 52.037 -0.106 0.000 0.642 233 A CB -0.715 18.346 19.000 0.101 0.000 0.816 233 A HN 0.429 nan 8.150 nan 0.000 0.453 234 V N -0.928 119.034 119.914 0.080 0.000 2.446 234 V HA -0.182 3.935 4.120 -0.005 0.000 0.244 234 V C 2.546 178.652 176.094 0.020 0.000 1.039 234 V CA 1.907 64.296 62.300 0.148 0.000 1.045 234 V CB -0.539 31.352 31.823 0.113 0.000 0.681 234 V HN 0.565 nan 8.190 nan 0.000 0.459 235 M N -1.499 118.104 119.600 0.005 0.000 2.296 235 M HA -0.068 4.409 4.480 -0.005 0.000 0.265 235 M C 1.367 177.664 176.300 -0.005 0.000 1.064 235 M CA 2.028 57.333 55.300 0.008 0.000 1.109 235 M CB -0.026 32.614 32.600 0.067 0.000 1.396 235 M HN 0.304 nan 8.290 nan 0.000 0.430 236 F N -0.475 119.426 119.950 -0.082 0.000 2.683 236 F HA 0.220 4.744 4.527 -0.005 0.000 0.306 236 F C 0.172 175.920 175.800 -0.087 0.000 1.102 236 F CA -0.335 57.638 58.000 -0.046 0.000 1.244 236 F CB 0.420 39.445 39.000 0.043 0.000 1.029 236 F HN 0.006 nan 8.300 nan 0.000 0.545 237 Q N 0.846 120.625 119.800 -0.035 0.000 2.443 237 Q HA -0.147 4.191 4.340 -0.005 0.000 0.362 237 Q C 0.196 176.248 176.000 0.087 0.000 1.423 237 Q CA 0.749 56.404 55.803 -0.246 0.000 1.037 237 Q CB -1.176 27.244 28.738 -0.530 0.000 1.208 237 Q HN 0.660 nan 8.270 nan 0.000 0.334 238 G N -1.025 107.989 108.800 0.357 0.000 2.500 238 G HA2 0.814 4.771 3.960 -0.005 0.000 0.299 238 G HA3 0.814 4.771 3.960 -0.005 0.000 0.299 238 G C -1.917 173.143 174.900 0.267 0.000 1.242 238 G CA -0.173 45.134 45.100 0.344 0.000 0.859 238 G HN 0.713 nan 8.290 nan 0.000 0.481 239 A N -1.014 121.834 122.820 0.047 0.000 2.455 239 A HA 0.853 5.170 4.320 -0.005 0.000 0.300 239 A C -1.361 175.942 177.584 -0.467 0.000 1.040 239 A CA -0.363 51.421 52.037 -0.422 0.000 0.697 239 A CB 1.286 19.626 19.000 -1.100 0.000 1.265 239 A HN 1.261 nan 8.150 nan 0.000 0.407 240 W N 1.565 121.998 121.300 -1.445 0.000 2.882 240 W HA 0.289 4.947 4.660 -0.002 0.000 0.382 240 W C -1.305 174.508 176.519 -1.176 0.000 1.143 240 W CA -0.768 55.765 57.345 -1.354 0.000 1.155 240 W CB 0.783 29.432 29.460 -1.351 0.000 1.466 240 W HN 0.751 nan 8.180 nan 0.000 0.570 241 W N 4.012 125.014 121.300 -0.497 0.000 1.438 241 W HA 0.169 4.826 4.660 -0.005 0.000 0.455 241 W C -0.728 175.890 176.519 0.164 0.000 0.656 241 W CA -0.267 57.020 57.345 -0.097 0.000 2.049 241 W CB -1.057 28.369 29.460 -0.057 0.000 1.683 241 W HN 0.025 nan 8.180 nan 0.000 0.228 242 Y N 1.717 122.226 120.300 0.349 0.000 2.480 242 Y HA -0.021 4.526 4.550 -0.005 0.000 0.338 242 Y C 1.288 177.348 175.900 0.266 0.000 1.220 242 Y CA 0.626 58.942 58.100 0.359 0.000 1.430 242 Y CB 1.002 39.583 38.460 0.201 0.000 1.311 242 Y HN 0.157 nan 8.280 nan 0.000 0.575 243 K N 0.794 121.430 120.400 0.392 0.000 2.847 243 K HA 0.172 4.489 4.320 -0.005 0.000 0.251 243 K C -0.148 176.537 176.600 0.142 0.000 1.299 243 K CA -0.058 56.349 56.287 0.200 0.000 0.926 243 K CB 0.349 32.906 32.500 0.096 0.000 1.824 243 K HN 0.384 nan 8.250 nan 0.000 0.388 244 N N 0.008 118.763 118.700 0.091 0.000 2.679 244 N HA 0.165 4.902 4.740 -0.005 0.000 0.240 244 N C -0.887 174.624 175.510 0.002 0.000 1.537 244 N CA -0.116 52.961 53.050 0.045 0.000 0.793 244 N CB 0.129 38.630 38.487 0.024 0.000 1.391 244 N HN 0.228 nan 8.380 nan 0.000 0.524 245 c N -0.486 118.114 118.600 0.000 0.000 2.426 245 c HA 0.394 4.961 4.570 -0.005 0.000 0.436 245 c C 0.274 174.565 174.090 0.334 0.000 1.380 245 c CA 0.448 56.855 56.329 0.130 0.000 2.446 245 c CB -0.631 41.920 42.510 0.070 0.000 2.794 245 c HN 0.797 nan 8.230 nan 0.000 0.559 246 H N -1.915 117.209 119.070 0.088 0.000 3.037 246 H HA 0.461 5.014 4.556 -0.005 0.000 0.355 246 H C 0.134 175.467 175.328 0.008 0.000 1.263 246 H CA 0.355 56.521 56.048 0.198 0.000 1.129 246 H CB 0.696 30.677 29.762 0.366 0.000 1.861 246 H HN -0.052 nan 8.280 nan 0.000 0.546 247 T N -1.089 113.615 114.554 0.250 0.000 2.969 247 T HA 0.282 4.629 4.350 -0.005 0.000 0.250 247 T C 0.263 175.057 174.700 0.156 0.000 1.021 247 T CA 0.453 62.588 62.100 0.058 0.000 1.003 247 T CB -0.282 68.538 68.868 -0.079 0.000 1.040 247 T HN 0.792 nan 8.240 nan 0.000 0.492 248 S N 0.864 116.775 115.700 0.352 0.000 2.570 248 S HA 0.728 5.196 4.470 -0.005 0.000 0.286 248 S C -0.827 173.375 174.600 -0.662 0.000 1.099 248 S CA -0.856 57.304 58.200 -0.067 0.000 0.913 248 S CB 1.854 64.964 63.200 -0.150 0.000 1.085 248 S HN 0.166 nan 8.310 nan 0.000 0.480 249 N N 0.498 118.665 118.700 -0.889 0.000 2.605 249 N HA 0.245 4.982 4.740 -0.005 0.000 0.265 249 N C -0.258 174.733 175.510 -0.864 0.000 1.625 249 N CA -0.164 52.164 53.050 -1.202 0.000 0.862 249 N CB -0.032 37.881 38.487 -0.956 0.000 1.415 249 N HN 0.447 nan 8.380 nan 0.000 0.513 250 L N 0.128 120.645 121.223 -1.176 0.000 2.362 250 L HA 0.166 4.503 4.340 -0.005 0.000 0.219 250 L C 0.907 177.639 176.870 -0.230 0.000 1.134 250 L CA 1.059 55.636 54.840 -0.439 0.000 0.807 250 L CB -0.427 41.572 42.059 -0.100 0.000 0.927 250 L HN 0.361 nan 8.230 nan 0.000 0.447 251 N N -0.333 118.248 118.700 -0.198 0.000 2.295 251 N HA 0.129 4.866 4.740 -0.005 0.000 0.221 251 N C 0.859 176.427 175.510 0.095 0.000 1.129 251 N CA 0.305 53.413 53.050 0.097 0.000 0.836 251 N CB 0.216 38.939 38.487 0.392 0.000 1.040 251 N HN 0.215 nan 8.380 nan 0.000 0.494 252 G N -0.100 108.669 108.800 -0.051 0.000 2.553 252 G HA2 0.228 4.185 3.960 -0.005 0.000 0.278 252 G HA3 0.228 4.185 3.960 -0.005 0.000 0.278 252 G C 0.291 175.206 174.900 0.024 0.000 1.349 252 G CA -0.534 44.567 45.100 0.003 0.000 1.037 252 G HN 0.085 nan 8.290 nan 0.000 0.508 253 R N -1.228 119.259 120.500 -0.022 0.000 2.641 253 R HA 0.038 4.375 4.340 -0.005 0.000 0.269 253 R C -0.950 175.345 176.300 -0.009 0.000 1.074 253 R CA -0.246 55.848 56.100 -0.009 0.000 1.133 253 R CB 0.749 30.991 30.300 -0.098 0.000 1.029 253 R HN 0.525 nan 8.270 nan 0.000 0.488 254 Y N 3.361 123.640 120.300 -0.036 0.000 2.636 254 Y HA 0.077 4.621 4.550 -0.010 0.000 0.341 254 Y C 0.808 176.683 175.900 -0.042 0.000 1.169 254 Y CA 0.115 58.203 58.100 -0.021 0.000 1.498 254 Y CB -0.128 38.346 38.460 0.024 0.000 1.362 254 Y HN 0.493 nan 8.280 nan 0.000 0.494 255 L N 3.902 125.005 121.223 -0.200 0.000 2.592 255 L HA 0.186 4.523 4.340 -0.005 0.000 0.227 255 L C 0.488 177.258 176.870 -0.166 0.000 1.127 255 L CA 0.079 54.813 54.840 -0.177 0.000 0.884 255 L CB -0.125 41.734 42.059 -0.332 0.000 1.065 255 L HN 0.532 nan 8.230 nan 0.000 0.457 256 R N 0.732 121.092 120.500 -0.234 0.000 3.076 256 R HA -0.129 4.208 4.340 -0.005 0.000 0.261 256 R C 0.533 176.607 176.300 -0.377 0.000 0.930 256 R CA 0.248 56.207 56.100 -0.235 0.000 0.649 256 R CB -2.177 27.992 30.300 -0.219 0.000 1.350 256 R HN 0.590 nan 8.270 nan 0.000 0.453 257 G N -0.657 107.924 108.800 -0.366 0.000 2.482 257 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.214 257 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.214 257 G C -0.124 174.421 174.900 -0.591 0.000 1.271 257 G CA -0.318 44.309 45.100 -0.789 0.000 0.944 257 G HN 0.774 nan 8.290 nan 0.000 0.568 258 T N -0.593 113.800 114.554 -0.268 0.000 2.901 258 T HA 0.596 4.943 4.350 -0.005 0.000 0.301 258 T C 0.256 174.932 174.700 -0.040 0.000 1.012 258 T CA 1.011 63.063 62.100 -0.079 0.000 1.135 258 T CB 1.020 69.917 68.868 0.047 0.000 0.936 258 T HN 1.637 nan 8.240 nan 0.000 0.539 266 I N 2.674 123.232 120.570 -0.021 0.000 2.270 266 I HA 0.173 4.341 4.170 -0.005 0.000 0.300 266 I C -0.439 175.817 176.117 0.232 0.000 1.186 266 I CA -0.339 60.981 61.300 0.033 0.000 1.431 266 I CB -0.562 37.431 38.000 -0.013 0.000 1.485 266 I HN 0.120 nan 8.210 nan 0.000 0.650 267 N N 5.146 123.975 118.700 0.215 0.000 2.417 267 N HA 0.364 5.101 4.740 -0.005 0.000 0.300 267 N C -1.272 174.487 175.510 0.415 0.000 1.102 267 N CA -0.453 52.807 53.050 0.351 0.000 0.886 267 N CB 2.570 41.271 38.487 0.356 0.000 1.203 267 N HN 0.502 nan 8.380 nan 0.000 0.496 268 W N 3.401 124.882 121.300 0.303 0.000 2.591 268 W HA 0.202 4.858 4.660 -0.005 0.000 0.311 268 W C 0.814 177.456 176.519 0.205 0.000 1.003 268 W CA -0.585 56.907 57.345 0.245 0.000 1.332 268 W CB 1.033 30.646 29.460 0.256 0.000 1.272 268 W HN 0.684 nan 8.180 nan 0.000 0.412 269 K N 1.873 122.291 120.400 0.031 0.000 2.034 269 K HA -0.241 4.076 4.320 -0.005 0.000 0.214 269 K C 1.886 178.530 176.600 0.073 0.000 1.051 269 K CA 2.808 59.112 56.287 0.028 0.000 0.931 269 K CB -0.193 32.265 32.500 -0.071 0.000 0.715 269 K HN 0.398 nan 8.250 nan 0.000 0.446 270 S N -0.724 114.998 115.700 0.037 0.000 2.500 270 S HA -0.037 4.431 4.470 -0.005 0.000 0.239 270 S C 1.645 176.409 174.600 0.274 0.000 0.989 270 S CA 0.701 58.974 58.200 0.122 0.000 0.951 270 S CB -0.241 63.011 63.200 0.087 0.000 0.759 270 S HN 0.487 nan 8.310 nan 0.000 0.523 271 G N 1.854 110.953 108.800 0.498 0.000 2.542 271 G HA2 0.181 4.138 3.960 -0.005 0.000 0.211 271 G HA3 0.181 4.138 3.960 -0.005 0.000 0.211 271 G C 1.224 176.259 174.900 0.225 0.000 1.702 271 G CA -0.054 45.308 45.100 0.437 0.000 0.935 271 G HN 0.332 nan 8.290 nan 0.000 0.509 272 K N 0.536 121.053 120.400 0.196 0.000 2.354 272 K HA 0.251 4.568 4.320 -0.005 0.000 0.194 272 K C 1.309 177.908 176.600 -0.002 0.000 1.045 272 K CA 0.559 56.804 56.287 -0.069 0.000 1.026 272 K CB 0.264 32.497 32.500 -0.445 0.000 0.866 272 K HN 0.655 nan 8.250 nan 0.000 0.530 277 S N 5.921 121.426 115.700 -0.325 0.000 2.429 277 S HA 0.536 5.003 4.470 -0.005 0.000 0.302 277 S C -0.976 173.413 174.600 -0.352 0.000 1.115 277 S CA -0.277 57.807 58.200 -0.194 0.000 1.095 277 S CB 0.160 63.247 63.200 -0.188 0.000 0.987 277 S HN 0.497 nan 8.310 nan 0.000 0.474 278 Y N 3.189 123.410 120.300 -0.131 0.000 2.426 278 Y HA 0.167 4.715 4.550 -0.004 0.000 0.344 278 Y C 1.704 177.324 175.900 -0.466 0.000 1.256 278 Y CA 0.178 58.169 58.100 -0.181 0.000 1.451 278 Y CB 0.597 38.987 38.460 -0.117 0.000 1.342 278 Y HN 0.696 nan 8.280 nan 0.000 0.600 279 K N 0.376 120.412 120.400 -0.606 0.000 2.062 279 K HA 0.066 4.383 4.320 -0.005 0.000 0.205 279 K C -0.544 175.988 176.600 -0.113 0.000 1.051 279 K CA 0.939 56.832 56.287 -0.657 0.000 0.941 279 K CB 0.160 32.019 32.500 -1.067 0.000 0.719 279 K HN 0.423 nan 8.250 nan 0.000 0.440 280 V N 0.466 120.295 119.914 -0.142 0.000 2.709 280 V HA 0.307 4.424 4.120 -0.005 0.000 0.308 280 V C -1.092 174.913 176.094 -0.147 0.000 1.062 280 V CA -0.891 61.356 62.300 -0.089 0.000 0.901 280 V CB 1.647 33.396 31.823 -0.123 0.000 1.003 280 V HN 0.196 nan 8.190 nan 0.000 0.425 281 S N 3.841 119.458 115.700 -0.138 0.000 2.571 281 S HA 0.715 5.183 4.470 -0.005 0.000 0.284 281 S C -1.240 173.232 174.600 -0.212 0.000 1.128 281 S CA -0.549 57.525 58.200 -0.211 0.000 0.970 281 S CB 1.647 64.742 63.200 -0.176 0.000 1.039 281 S HN 0.800 nan 8.310 nan 0.000 0.485 282 E N 3.371 123.415 120.200 -0.260 0.000 2.290 282 E HA 0.396 4.743 4.350 -0.005 0.000 0.274 282 E C -1.253 175.124 176.600 -0.370 0.000 0.889 282 E CA -0.498 55.721 56.400 -0.301 0.000 0.760 282 E CB 2.202 31.741 29.700 -0.268 0.000 1.206 282 E HN 0.620 nan 8.360 nan 0.000 0.419 283 M N 3.410 122.699 119.600 -0.519 0.000 2.243 283 M HA 0.418 4.895 4.480 -0.005 0.000 0.324 283 M C -0.586 175.153 176.300 -0.936 0.000 1.031 283 M CA -0.599 54.259 55.300 -0.736 0.000 0.949 283 M CB 1.548 33.602 32.600 -0.912 0.000 1.615 283 M HN 0.335 nan 8.290 nan 0.000 0.430 284 K N 1.753 121.845 120.400 -0.515 0.000 2.508 284 K HA 0.854 5.171 4.320 -0.005 0.000 0.260 284 K C -1.349 175.402 176.600 0.251 0.000 0.949 284 K CA -0.977 55.228 56.287 -0.137 0.000 0.834 284 K CB 2.274 34.687 32.500 -0.145 0.000 1.365 284 K HN 0.539 nan 8.250 nan 0.000 0.437 285 V N -1.701 118.497 119.914 0.473 0.000 3.001 285 V HA 0.782 4.899 4.120 -0.005 0.000 0.314 285 V C -0.788 175.512 176.094 0.344 0.000 1.099 285 V CA -1.007 61.588 62.300 0.491 0.000 0.989 285 V CB 1.828 33.871 31.823 0.367 0.000 1.040 285 V HN 0.994 nan 8.190 nan 0.000 0.434 286 R N 1.951 122.501 120.500 0.084 0.000 2.604 286 R HA 0.528 4.866 4.340 -0.005 0.000 0.270 286 R C -3.168 173.028 176.300 -0.172 0.000 1.052 286 R CA -1.842 54.087 56.100 -0.285 0.000 0.902 286 R CB 2.897 32.555 30.300 -1.071 0.000 1.233 286 R HN 0.601 nan 8.270 nan 0.000 0.455 287 P HA -0.022 nan 4.420 nan 0.000 0.260 287 P C -0.874 176.358 177.300 -0.113 0.000 1.185 287 P CA 0.428 63.467 63.100 -0.103 0.000 0.763 287 P CB 0.769 32.405 31.700 -0.106 0.000 0.776 288 A N 0.000 122.791 122.820 -0.048 0.000 2.254 288 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 288 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 288 A CB 0.000 19.021 19.000 0.035 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486