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_A DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTXXXXS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDXXXXXcAV MFQGAWWYXN cHTSNLNGRY LRXXXXXXXX GINWKSGXXX DATA SEQUENCE NYSYKVSEMK 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 0.000 174.626 174.700 -0.124 0.000 1.109 75 T CA 0.000 62.034 62.100 -0.110 0.000 1.349 75 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 76 G N 1.393 110.119 108.800 -0.123 0.000 2.606 76 G HA2 0.625 4.586 3.960 0.001 0.000 0.300 76 G HA3 0.625 4.586 3.960 0.001 0.000 0.300 76 G C -3.140 171.784 174.900 0.040 0.000 1.360 76 G CA -0.695 44.363 45.100 -0.069 0.000 0.783 76 G HN 0.217 nan 8.290 nan 0.000 0.484 77 P HA 0.191 nan 4.420 nan 0.000 0.262 77 P C 0.221 177.589 177.300 0.114 0.000 1.199 77 P CA 0.041 63.183 63.100 0.071 0.000 0.763 77 P CB 1.471 33.179 31.700 0.012 0.000 0.790 78 R N 1.237 121.763 120.500 0.042 0.000 2.140 78 R HA 0.079 4.419 4.340 0.001 0.000 0.213 78 R C 1.074 177.369 176.300 -0.009 0.000 1.059 78 R CA 1.049 57.171 56.100 0.036 0.000 1.000 78 R CB 0.154 30.459 30.300 0.008 0.000 0.910 78 R HN 0.644 nan 8.270 nan 0.000 0.455 79 T N -5.211 109.317 114.554 -0.043 0.000 2.841 79 T HA 0.156 4.506 4.350 0.001 0.000 0.296 79 T C 0.855 175.487 174.700 -0.114 0.000 1.166 79 T CA -0.999 61.059 62.100 -0.070 0.000 1.007 79 T CB 1.373 70.196 68.868 -0.075 0.000 1.253 79 T HN -0.021 nan 8.240 nan 0.000 0.511 80 c N 0.499 119.023 118.600 -0.125 0.000 2.432 80 c HA 0.071 4.641 4.570 0.001 0.000 0.280 80 c C 2.659 176.634 174.090 -0.191 0.000 1.353 80 c CA 0.975 57.198 56.329 -0.177 0.000 1.766 80 c CB -1.219 41.209 42.510 -0.136 0.000 1.924 80 c HN 1.057 nan 8.230 nan 0.000 0.509 81 K N 1.659 121.956 120.400 -0.172 0.000 2.057 81 K HA -0.119 4.201 4.320 0.001 0.000 0.207 81 K C 1.432 177.944 176.600 -0.147 0.000 1.049 81 K CA 1.772 57.954 56.287 -0.176 0.000 0.931 81 K CB -0.503 31.888 32.500 -0.183 0.000 0.714 81 K HN 0.349 nan 8.250 nan 0.000 0.440 82 D N 0.283 120.607 120.400 -0.127 0.000 2.104 82 D HA -0.168 4.473 4.640 0.001 0.000 0.194 82 D C 1.900 178.124 176.300 -0.126 0.000 0.994 82 D CA 1.220 55.157 54.000 -0.104 0.000 0.830 82 D CB -0.174 40.579 40.800 -0.078 0.000 0.959 82 D HN 0.189 nan 8.370 nan 0.000 0.452 83 L N -0.008 121.099 121.223 -0.193 0.000 2.017 83 L HA -0.169 4.171 4.340 0.001 0.000 0.208 83 L C 2.384 179.139 176.870 -0.191 0.000 1.073 83 L CA 0.518 55.190 54.840 -0.279 0.000 0.745 83 L CB -0.339 41.391 42.059 -0.549 0.000 0.894 83 L HN 0.085 nan 8.230 nan 0.000 0.432 84 L N 0.004 121.092 121.223 -0.224 0.000 2.042 84 L HA -0.247 4.093 4.340 0.001 0.000 0.210 84 L C 1.924 178.651 176.870 -0.239 0.000 1.076 84 L CA 1.948 56.641 54.840 -0.245 0.000 0.749 84 L CB -0.704 41.252 42.059 -0.171 0.000 0.893 84 L HN 0.246 nan 8.230 nan 0.000 0.432 85 D N -0.536 119.776 120.400 -0.147 0.000 2.264 85 D HA -0.124 4.517 4.640 0.001 0.000 0.208 85 D C 1.925 178.169 176.300 -0.092 0.000 0.966 85 D CA 0.958 54.899 54.000 -0.098 0.000 0.864 85 D CB -0.174 40.584 40.800 -0.070 0.000 0.933 85 D HN 0.418 nan 8.370 nan 0.000 0.499 86 R N -0.330 120.119 120.500 -0.085 0.000 2.320 86 R HA 0.273 4.613 4.340 0.001 0.000 0.211 86 R C 0.879 177.104 176.300 -0.124 0.000 0.931 86 R CA 0.430 56.506 56.100 -0.040 0.000 1.071 86 R CB 0.430 30.758 30.300 0.046 0.000 1.025 86 R HN 0.121 nan 8.270 nan 0.000 0.495 87 G N 1.137 109.734 108.800 -0.338 0.000 2.140 87 G HA2 -0.233 3.727 3.960 0.001 0.000 0.211 87 G HA3 -0.233 3.727 3.960 0.001 0.000 0.211 87 G C -0.741 173.627 174.900 -0.887 0.000 1.013 87 G CA -0.476 44.213 45.100 -0.685 0.000 0.705 87 G HN 0.444 nan 8.290 nan 0.000 0.508 88 H N -0.400 118.263 119.070 -0.677 0.000 2.787 88 H HA 0.537 5.093 4.556 0.001 0.000 0.275 88 H C 0.675 175.737 175.328 -0.443 0.000 1.183 88 H CA -0.557 55.244 56.048 -0.412 0.000 1.290 88 H CB 0.215 29.794 29.762 -0.305 0.000 1.438 88 H HN 0.188 nan 8.280 nan 0.000 0.487 89 F N 1.200 121.187 119.950 0.061 0.000 2.746 89 F HA 0.127 4.654 4.527 0.000 0.000 0.297 89 F C 0.025 175.856 175.800 0.051 0.000 1.113 89 F CA -0.147 57.875 58.000 0.036 0.000 1.367 89 F CB 0.355 39.360 39.000 0.009 0.000 1.111 89 F HN 0.322 nan 8.300 nan 0.000 0.590 90 L N 0.091 121.448 121.223 0.223 0.000 2.289 90 L HA 0.333 4.673 4.340 0.001 0.000 0.285 90 L C 0.589 177.560 176.870 0.169 0.000 1.049 90 L CA -0.649 54.295 54.840 0.174 0.000 0.804 90 L CB 1.071 43.225 42.059 0.158 0.000 1.195 90 L HN -0.171 nan 8.230 nan 0.000 0.428 91 S N 1.451 117.220 115.700 0.114 0.000 2.573 91 S HA 0.686 5.156 4.470 0.001 0.000 0.277 91 S C 0.421 175.073 174.600 0.086 0.000 1.346 91 S CA 0.270 58.518 58.200 0.080 0.000 1.034 91 S CB 0.775 63.995 63.200 0.034 0.000 0.879 91 S HN 1.010 nan 8.310 nan 0.000 0.528 92 G N 0.583 109.401 108.800 0.030 0.000 2.337 92 G HA2 0.258 4.218 3.960 0.001 0.000 0.298 92 G HA3 0.258 4.218 3.960 0.001 0.000 0.298 92 G C -2.208 172.599 174.900 -0.155 0.000 1.335 92 G CA -1.173 43.899 45.100 -0.046 0.000 0.875 92 G HN 0.573 nan 8.290 nan 0.000 0.579 93 W N 0.847 122.071 121.300 -0.126 0.000 2.335 93 W HA 0.681 5.342 4.660 0.001 0.000 0.306 93 W C 0.286 176.625 176.519 -0.301 0.000 1.216 93 W CA 0.216 57.476 57.345 -0.142 0.000 1.237 93 W CB 0.907 30.269 29.460 -0.164 0.000 1.243 93 W HN 0.570 nan 8.180 nan 0.000 0.493 94 H N -0.122 118.980 119.070 0.054 0.000 2.865 94 H HA 0.420 4.976 4.556 0.001 0.000 0.372 94 H C -0.069 175.232 175.328 -0.044 0.000 1.173 94 H CA -1.033 54.999 56.048 -0.027 0.000 1.147 94 H CB 1.828 31.507 29.762 -0.139 0.000 1.805 94 H HN 0.183 nan 8.280 nan 0.000 0.553 95 T N 1.824 116.395 114.554 0.029 0.000 2.845 95 T HA 0.598 4.948 4.350 0.001 0.000 0.288 95 T C 0.006 174.588 174.700 -0.197 0.000 0.980 95 T CA -0.630 61.407 62.100 -0.105 0.000 1.071 95 T CB -0.156 68.614 68.868 -0.163 0.000 0.941 95 T HN 0.555 nan 8.240 nan 0.000 0.487 96 I N 1.063 121.466 120.570 -0.278 0.000 3.206 96 I HA 0.697 4.867 4.170 0.001 0.000 0.313 96 I C -1.627 174.194 176.117 -0.493 0.000 1.103 96 I CA -1.849 59.294 61.300 -0.261 0.000 0.985 96 I CB 1.912 39.847 38.000 -0.109 0.000 1.240 96 I HN 0.512 nan 8.210 nan 0.000 0.464 97 Y N 2.401 122.687 120.300 -0.023 0.000 2.328 97 Y HA 0.614 5.165 4.550 0.001 0.000 0.337 97 Y C -0.088 175.798 175.900 -0.023 0.000 0.966 97 Y CA -0.661 57.428 58.100 -0.019 0.000 1.136 97 Y CB 1.511 39.960 38.460 -0.018 0.000 1.170 97 Y HN 0.339 nan 8.280 nan 0.000 0.470 98 L N 5.082 126.351 121.223 0.077 0.000 2.466 98 L HA 0.245 4.586 4.340 0.001 0.000 0.257 98 L C -1.334 175.565 176.870 0.048 0.000 1.189 98 L CA -1.737 53.125 54.840 0.036 0.000 0.813 98 L CB 0.455 42.519 42.059 0.008 0.000 1.118 98 L HN 0.428 nan 8.230 nan 0.000 0.471 99 P HA -0.155 nan 4.420 nan 0.000 0.223 99 P C 0.760 178.070 177.300 0.018 0.000 1.144 99 P CA 0.851 63.956 63.100 0.009 0.000 0.783 99 P CB 0.136 31.826 31.700 -0.016 0.000 0.771 100 D N -1.555 118.860 120.400 0.025 0.000 2.218 100 D HA -0.140 4.500 4.640 0.001 0.000 0.204 100 D C 0.533 176.863 176.300 0.049 0.000 0.976 100 D CA 0.831 54.852 54.000 0.035 0.000 0.853 100 D CB -0.388 40.434 40.800 0.038 0.000 0.939 100 D HN 0.070 nan 8.370 nan 0.000 0.481 101 C N -1.280 118.065 119.300 0.074 0.000 5.102 101 C HA -0.189 4.272 4.460 0.001 0.000 0.236 101 C C 0.703 175.798 174.990 0.175 0.000 1.316 101 C CA -0.037 59.051 59.018 0.116 0.000 1.394 101 C CB -2.641 25.131 27.740 0.054 0.000 1.902 101 C HN 0.495 nan 8.230 nan 0.000 0.644 102 R N 1.890 122.459 120.500 0.114 0.000 2.389 102 R HA 0.396 4.736 4.340 0.001 0.000 0.295 102 R C -2.366 173.961 176.300 0.044 0.000 1.075 102 R CA -0.820 55.331 56.100 0.084 0.000 1.005 102 R CB 0.691 31.017 30.300 0.044 0.000 0.987 102 R HN 0.191 nan 8.270 nan 0.000 0.452 103 P HA 0.113 nan 4.420 nan 0.000 0.274 103 P C -1.198 175.998 177.300 -0.174 0.000 1.231 103 P CA -0.241 62.707 63.100 -0.254 0.000 0.790 103 P CB 0.719 32.298 31.700 -0.202 0.000 0.951 104 L N 1.179 122.270 121.223 -0.220 0.000 2.588 104 L HA 0.274 4.614 4.340 0.001 0.000 0.263 104 L C -0.985 175.827 176.870 -0.097 0.000 0.935 104 L CA -0.405 54.365 54.840 -0.115 0.000 0.891 104 L CB 2.186 44.201 42.059 -0.074 0.000 1.318 104 L HN 0.272 nan 8.230 nan 0.000 0.409 105 T N 3.975 118.506 114.554 -0.039 0.000 2.761 105 T HA 0.446 4.797 4.350 0.001 0.000 0.296 105 T C -0.025 174.803 174.700 0.213 0.000 0.934 105 T CA -0.254 61.880 62.100 0.057 0.000 1.091 105 T CB 1.022 69.906 68.868 0.027 0.000 0.896 105 T HN 0.429 nan 8.240 nan 0.000 0.515 106 V N 2.025 122.059 119.914 0.200 0.000 3.074 106 V HA 0.779 4.899 4.120 0.001 0.000 0.314 106 V C -0.682 175.212 176.094 -0.333 0.000 1.117 106 V CA -1.483 60.852 62.300 0.058 0.000 1.014 106 V CB 1.814 33.619 31.823 -0.029 0.000 1.057 106 V HN 0.605 nan 8.190 nan 0.000 0.438 107 L N 2.961 123.580 121.223 -1.007 0.000 2.260 107 L HA 0.607 4.947 4.340 0.001 0.000 0.289 107 L C -0.171 176.427 176.870 -0.453 0.000 1.057 107 L CA 0.191 54.285 54.840 -1.243 0.000 0.811 107 L CB 0.054 41.230 42.059 -1.471 0.000 1.184 107 L HN 0.936 nan 8.230 nan 0.000 0.429 108 c N 4.007 122.448 118.600 -0.264 0.000 2.307 108 c HA 0.354 4.924 4.570 0.001 0.000 0.340 108 c C 0.078 174.130 174.090 -0.065 0.000 1.275 108 c CA -0.729 55.531 56.329 -0.115 0.000 1.811 108 c CB 0.397 42.834 42.510 -0.122 0.000 2.372 108 c HN 0.738 nan 8.230 nan 0.000 0.531 109 D N 3.714 124.121 120.400 0.012 0.000 2.396 109 D HA 0.264 4.904 4.640 0.001 0.000 0.225 109 D C 0.564 176.937 176.300 0.121 0.000 1.121 109 D CA -0.291 53.744 54.000 0.059 0.000 0.853 109 D CB 0.678 41.512 40.800 0.056 0.000 1.043 109 D HN 0.341 nan 8.370 nan 0.000 0.500 110 M N 2.241 121.887 119.600 0.077 0.000 2.428 110 M HA 0.082 4.562 4.480 0.001 0.000 0.239 110 M C 0.786 177.150 176.300 0.107 0.000 1.121 110 M CA 0.147 55.496 55.300 0.081 0.000 1.019 110 M CB 0.002 32.644 32.600 0.070 0.000 1.485 110 M HN 0.300 nan 8.290 nan 0.000 0.484 111 D N 0.347 120.803 120.400 0.094 0.000 2.379 111 D HA 0.043 4.684 4.640 0.001 0.000 0.218 111 D C -0.068 176.264 176.300 0.053 0.000 1.006 111 D CA 0.818 54.856 54.000 0.063 0.000 0.893 111 D CB 0.736 41.557 40.800 0.035 0.000 1.019 111 D HN 0.063 nan 8.370 nan 0.000 0.503 112 T N 0.915 115.512 114.554 0.071 0.000 2.806 112 T HA 0.139 4.490 4.350 0.001 0.000 0.290 112 T C -0.363 174.416 174.700 0.133 0.000 0.966 112 T CA -0.322 61.781 62.100 0.005 0.000 1.060 112 T CB 1.225 70.002 68.868 -0.152 0.000 0.927 112 T HN 0.028 nan 8.240 nan 0.000 0.485 113 D N 1.901 122.324 120.400 0.039 0.000 2.686 113 D HA -0.208 4.432 4.640 0.001 0.000 0.235 113 D C 1.257 177.677 176.300 0.199 0.000 1.160 113 D CA 1.959 56.019 54.000 0.100 0.000 0.645 113 D CB -1.275 39.600 40.800 0.125 0.000 1.039 113 D HN 1.134 nan 8.370 nan 0.000 0.423 114 G N -1.512 107.353 108.800 0.108 0.000 2.253 114 G HA2 0.033 3.993 3.960 0.001 0.000 0.251 114 G HA3 0.033 3.993 3.960 0.001 0.000 0.251 114 G C 1.387 176.323 174.900 0.059 0.000 0.998 114 G CA 0.750 45.887 45.100 0.062 0.000 0.621 114 G HN 1.824 nan 8.290 nan 0.000 0.524 115 G N -1.036 107.857 108.800 0.155 0.000 2.782 115 G HA2 0.454 4.415 3.960 0.001 0.000 0.228 115 G HA3 0.454 4.415 3.960 0.001 0.000 0.228 115 G C 1.458 176.277 174.900 -0.135 0.000 1.372 115 G CA 1.303 46.481 45.100 0.130 0.000 0.862 115 G HN 2.589 nan 8.290 nan 0.000 0.547 116 G N -2.423 106.311 108.800 -0.110 0.000 2.132 116 G HA2 -0.105 3.856 3.960 0.001 0.000 0.228 116 G HA3 -0.105 3.856 3.960 0.001 0.000 0.228 116 G C 0.251 174.977 174.900 -0.290 0.000 1.000 116 G CA 0.875 45.836 45.100 -0.231 0.000 0.693 116 G HN 1.516 nan 8.290 nan 0.000 0.515 117 W N 0.484 121.739 121.300 -0.075 0.000 2.365 117 W HA 0.617 5.277 4.660 0.000 0.000 0.316 117 W C 0.554 177.024 176.519 -0.080 0.000 1.164 117 W CA -0.453 56.852 57.345 -0.067 0.000 1.204 117 W CB 1.295 30.710 29.460 -0.075 0.000 1.213 117 W HN 0.048 nan 8.180 nan 0.000 0.539 118 T N 2.920 117.585 114.554 0.184 0.000 2.744 118 T HA 0.344 4.694 4.350 0.001 0.000 0.291 118 T C -0.325 174.451 174.700 0.126 0.000 0.957 118 T CA -0.608 61.549 62.100 0.095 0.000 1.002 118 T CB 0.581 69.494 68.868 0.075 0.000 0.919 118 T HN 0.084 nan 8.240 nan 0.000 0.468 119 V N 5.734 125.669 119.914 0.033 0.000 2.406 119 V HA 0.259 4.379 4.120 0.001 0.000 0.272 119 V C 0.556 176.717 176.094 0.112 0.000 1.043 119 V CA -0.375 61.910 62.300 -0.025 0.000 0.915 119 V CB 0.099 31.904 31.823 -0.031 0.000 0.988 119 V HN 0.971 nan 8.190 nan 0.000 0.466 120 F N 1.428 121.364 119.950 -0.023 0.000 2.704 120 F HA 0.491 5.018 4.527 0.001 0.000 0.304 120 F C 0.490 176.099 175.800 -0.319 0.000 1.094 120 F CA -0.142 57.801 58.000 -0.094 0.000 1.275 120 F CB 0.336 39.190 39.000 -0.243 0.000 1.073 120 F HN 0.431 nan 8.300 nan 0.000 0.586 121 Q N 1.906 121.296 119.800 -0.683 0.000 2.315 121 Q HA 0.484 4.825 4.340 0.001 0.000 0.273 121 Q C -1.673 173.944 176.000 -0.639 0.000 1.053 121 Q CA -0.574 54.913 55.803 -0.525 0.000 0.817 121 Q CB 2.937 31.618 28.738 -0.095 0.000 1.326 121 Q HN 0.553 nan 8.270 nan 0.000 0.423 122 R N 2.678 122.789 120.500 -0.649 0.000 2.515 122 R HA 0.475 4.816 4.340 0.001 0.000 0.278 122 R C -1.387 174.799 176.300 -0.191 0.000 1.107 122 R CA -0.509 55.335 56.100 -0.426 0.000 0.945 122 R CB 1.143 31.173 30.300 -0.451 0.000 1.219 122 R HN 0.506 nan 8.270 nan 0.000 0.434 123 R N 3.269 123.686 120.500 -0.139 0.000 2.599 123 R HA 0.467 4.807 4.340 0.001 0.000 0.295 123 R C -0.490 175.835 176.300 0.043 0.000 0.963 123 R CA -0.701 55.366 56.100 -0.055 0.000 0.883 123 R CB 2.000 32.259 30.300 -0.068 0.000 1.171 123 R HN 0.467 nan 8.270 nan 0.000 0.450 124 V N 0.840 120.797 119.914 0.072 0.000 3.289 124 V HA 0.002 4.122 4.120 0.001 0.000 0.262 124 V C -0.649 175.432 176.094 -0.021 0.000 1.707 124 V CA 1.040 63.371 62.300 0.051 0.000 1.024 124 V CB 0.563 32.401 31.823 0.025 0.000 0.871 124 V HN 0.900 nan 8.190 nan 0.000 0.397 125 D N -1.534 118.682 120.400 -0.307 0.000 2.489 125 D HA 0.232 4.873 4.640 0.001 0.000 0.343 125 D C 1.267 177.011 176.300 -0.928 0.000 1.295 125 D CA 0.781 54.496 54.000 -0.474 0.000 0.908 125 D CB 0.004 40.703 40.800 -0.168 0.000 1.382 125 D HN 0.790 nan 8.370 nan 0.000 0.468 126 G N 0.820 108.862 108.800 -1.264 0.000 2.153 126 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 126 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 126 G C 1.119 175.900 174.900 -0.200 0.000 0.994 126 G CA 1.004 45.628 45.100 -0.794 0.000 0.698 126 G HN 0.919 nan 8.290 nan 0.000 0.521 127 S N -1.931 113.700 115.700 -0.116 0.000 2.522 127 S HA 0.435 4.905 4.470 0.001 0.000 0.227 127 S C 0.804 175.458 174.600 0.090 0.000 0.986 127 S CA 0.789 58.989 58.200 -0.000 0.000 0.929 127 S CB 0.712 63.916 63.200 0.006 0.000 0.769 127 S HN 0.843 nan 8.310 nan 0.000 0.529 128 V N 2.570 122.595 119.914 0.186 0.000 2.459 128 V HA 0.386 4.506 4.120 0.001 0.000 0.295 128 V C -0.598 175.725 176.094 0.381 0.000 1.029 128 V CA -0.998 61.466 62.300 0.274 0.000 0.874 128 V CB 1.631 33.665 31.823 0.352 0.000 0.985 128 V HN 0.231 nan 8.190 nan 0.000 0.438 129 D N 2.722 123.266 120.400 0.240 0.000 2.358 129 D HA 0.167 4.807 4.640 0.001 0.000 0.258 129 D C 0.092 176.533 176.300 0.237 0.000 1.223 129 D CA 0.216 54.360 54.000 0.239 0.000 0.886 129 D CB 0.715 41.579 40.800 0.107 0.000 1.120 129 D HN 0.374 nan 8.370 nan 0.000 0.482 130 F N 2.696 122.798 119.950 0.253 0.000 2.695 130 F HA 0.115 4.642 4.527 0.000 0.000 0.303 130 F C 0.385 176.394 175.800 0.348 0.000 1.091 130 F CA -0.451 57.763 58.000 0.357 0.000 1.300 130 F CB -0.068 39.203 39.000 0.451 0.000 1.071 130 F HN 0.395 nan 8.300 nan 0.000 0.578 131 Y N 3.284 123.722 120.300 0.231 0.000 2.667 131 Y HA 0.359 4.909 4.550 0.000 0.000 0.340 131 Y C 0.184 176.127 175.900 0.072 0.000 1.303 131 Y CA -0.907 57.291 58.100 0.163 0.000 1.769 131 Y CB -0.722 37.808 38.460 0.116 0.000 1.804 131 Y HN -0.168 nan 8.280 nan 0.000 0.451 132 R N 1.537 122.030 120.500 -0.012 0.000 2.902 132 R HA 0.296 4.637 4.340 0.001 0.000 0.258 132 R C -0.351 175.937 176.300 -0.020 0.000 1.071 132 R CA -0.860 55.143 56.100 -0.162 0.000 1.024 132 R CB 0.794 30.774 30.300 -0.534 0.000 1.184 132 R HN 0.544 nan 8.270 nan 0.000 0.492 133 D N -0.845 119.536 120.400 -0.032 0.000 2.451 133 D HA -0.028 4.612 4.640 0.001 0.000 0.259 133 D C 0.995 177.440 176.300 0.242 0.000 1.201 133 D CA -0.601 53.442 54.000 0.073 0.000 1.028 133 D CB 0.552 41.379 40.800 0.045 0.000 1.095 133 D HN 0.494 nan 8.370 nan 0.000 0.539 134 W N 0.406 121.766 121.300 0.100 0.000 2.335 134 W HA -0.264 4.396 4.660 0.001 0.000 0.311 134 W C 1.809 178.461 176.519 0.222 0.000 1.213 134 W CA 2.360 59.816 57.345 0.185 0.000 1.274 134 W CB -0.470 29.073 29.460 0.139 0.000 1.148 134 W HN 0.525 nan 8.180 nan 0.000 0.498 135 A N 0.236 123.250 122.820 0.323 0.000 1.972 135 A HA -0.198 4.122 4.320 0.001 0.000 0.219 135 A C 1.927 179.574 177.584 0.105 0.000 1.169 135 A CA 2.465 54.626 52.037 0.207 0.000 0.635 135 A CB -1.171 17.941 19.000 0.186 0.000 0.810 135 A HN 0.330 nan 8.150 nan 0.000 0.446 136 T N -1.700 112.901 114.554 0.079 0.000 2.770 136 T HA -0.075 4.275 4.350 0.001 0.000 0.263 136 T C 1.716 176.476 174.700 0.099 0.000 1.039 136 T CA 1.466 63.574 62.100 0.013 0.000 1.142 136 T CB -0.407 68.346 68.868 -0.192 0.000 0.868 136 T HN 0.525 nan 8.240 nan 0.000 0.435 137 Y N 1.719 122.044 120.300 0.042 0.000 2.274 137 Y HA -0.081 4.469 4.550 0.001 0.000 0.290 137 Y C 2.492 178.363 175.900 -0.047 0.000 1.145 137 Y CA 1.190 59.318 58.100 0.046 0.000 1.203 137 Y CB -0.148 38.240 38.460 -0.121 0.000 0.984 137 Y HN 0.121 nan 8.280 nan 0.000 0.533 138 K N 0.777 121.144 120.400 -0.056 0.000 2.026 138 K HA -0.264 4.056 4.320 0.001 0.000 0.208 138 K C 1.950 178.554 176.600 0.008 0.000 1.048 138 K CA 2.057 58.277 56.287 -0.112 0.000 0.929 138 K CB -0.207 32.287 32.500 -0.011 0.000 0.713 138 K HN 0.517 nan 8.250 nan 0.000 0.439 139 Q N -0.378 119.464 119.800 0.070 0.000 2.398 139 Q HA 0.154 4.495 4.340 0.001 0.000 0.204 139 Q C 0.335 176.385 176.000 0.083 0.000 0.932 139 Q CA 0.486 56.333 55.803 0.073 0.000 0.916 139 Q CB 0.472 29.254 28.738 0.072 0.000 1.024 139 Q HN 0.344 nan 8.270 nan 0.000 0.504 140 G N 1.211 110.106 108.800 0.157 0.000 2.663 140 G HA2 0.021 3.982 3.960 0.001 0.000 0.686 140 G HA3 0.021 3.982 3.960 0.001 0.000 0.686 140 G C -0.683 174.327 174.900 0.183 0.000 1.246 140 G CA -0.437 44.747 45.100 0.141 0.000 0.795 140 G HN 0.593 nan 8.290 nan 0.000 0.627 141 F N -1.183 118.769 119.950 0.004 0.000 2.741 141 F HA 0.903 5.430 4.527 0.000 0.000 0.311 141 F C 0.656 176.437 175.800 -0.032 0.000 1.149 141 F CA 0.103 58.057 58.000 -0.076 0.000 0.930 141 F CB 1.070 39.950 39.000 -0.200 0.000 1.312 141 F HN 2.497 nan 8.300 nan 0.000 0.450 142 G N 0.727 109.614 108.800 0.146 0.000 2.378 142 G HA2 0.415 4.375 3.960 0.001 0.000 0.198 142 G HA3 0.415 4.375 3.960 0.001 0.000 0.198 142 G C -1.330 173.613 174.900 0.071 0.000 1.223 142 G CA -0.344 44.825 45.100 0.115 0.000 1.088 142 G HN 1.808 nan 8.290 nan 0.000 0.530 143 S N -1.342 114.421 115.700 0.106 0.000 2.540 143 S HA 0.637 5.107 4.470 0.001 0.000 0.275 143 S C 1.008 175.568 174.600 -0.066 0.000 1.123 143 S CA 0.055 58.247 58.200 -0.013 0.000 0.907 143 S CB 1.795 65.009 63.200 0.023 0.000 1.081 143 S HN 0.779 nan 8.310 nan 0.000 0.476 144 R N 1.919 122.180 120.500 -0.398 0.000 2.237 144 R HA 0.038 4.379 4.340 0.001 0.000 0.219 144 R C 0.892 177.136 176.300 -0.093 0.000 1.080 144 R CA 0.902 56.578 56.100 -0.706 0.000 0.995 144 R CB -0.303 29.122 30.300 -1.458 0.000 0.875 144 R HN 0.500 nan 8.270 nan 0.000 0.462 145 L N -1.113 120.086 121.223 -0.041 0.000 2.554 145 L HA 0.094 4.435 4.340 0.001 0.000 0.226 145 L C 1.313 178.270 176.870 0.144 0.000 1.137 145 L CA 1.042 55.916 54.840 0.057 0.000 0.863 145 L CB 0.288 42.352 42.059 0.010 0.000 0.985 145 L HN 0.252 nan 8.230 nan 0.000 0.451 146 G N -2.134 106.796 108.800 0.217 0.000 3.454 146 G HA2 0.171 4.131 3.960 0.001 0.000 0.162 146 G HA3 0.171 4.131 3.960 0.001 0.000 0.162 146 G C -0.781 174.332 174.900 0.354 0.000 1.223 146 G CA -0.496 44.745 45.100 0.233 0.000 1.394 146 G HN 0.075 nan 8.290 nan 0.000 0.709 147 E N 0.214 120.600 120.200 0.311 0.000 2.277 147 E HA 0.586 4.936 4.350 0.001 0.000 0.274 147 E C -1.145 175.739 176.600 0.474 0.000 1.022 147 E CA -0.388 56.228 56.400 0.360 0.000 0.853 147 E CB 1.744 31.683 29.700 0.398 0.000 1.086 147 E HN 0.467 nan 8.360 nan 0.000 0.397 148 F N -0.823 119.324 119.950 0.329 0.000 2.741 148 F HA 0.472 5.000 4.527 0.001 0.000 0.311 148 F C -2.006 173.847 175.800 0.088 0.000 1.149 148 F CA -1.260 56.773 58.000 0.055 0.000 0.930 148 F CB 1.116 40.159 39.000 0.071 0.000 1.312 148 F HN 0.508 nan 8.300 nan 0.000 0.450 149 W N 5.883 126.889 121.300 -0.490 0.000 2.600 149 W HA 0.393 5.053 4.660 0.000 0.000 0.325 149 W C -0.415 176.068 176.519 -0.061 0.000 1.034 149 W CA -0.910 56.225 57.345 -0.349 0.000 1.226 149 W CB 2.109 31.055 29.460 -0.856 0.000 1.379 149 W HN 0.863 nan 8.180 nan 0.000 0.466 150 L N 4.713 125.792 121.223 -0.240 0.000 2.201 150 L HA 0.074 4.414 4.340 0.001 0.000 0.212 150 L C 0.880 177.652 176.870 -0.164 0.000 1.105 150 L CA 2.012 56.816 54.840 -0.060 0.000 0.775 150 L CB -0.405 41.659 42.059 0.008 0.000 0.913 150 L HN 0.744 nan 8.230 nan 0.000 0.440 151 G N -0.752 107.849 108.800 -0.333 0.000 3.055 151 G HA2 -0.198 3.763 3.960 0.001 0.000 0.685 151 G HA3 -0.198 3.763 3.960 0.001 0.000 0.685 151 G C -0.073 174.735 174.900 -0.153 0.000 1.212 151 G CA -0.250 44.828 45.100 -0.037 0.000 0.822 151 G HN 0.077 nan 8.290 nan 0.000 0.610 152 N N 0.757 119.357 118.700 -0.166 0.000 2.166 152 N HA -0.076 4.665 4.740 0.001 0.000 0.186 152 N C 1.659 176.917 175.510 -0.420 0.000 1.019 152 N CA 1.497 54.185 53.050 -0.602 0.000 0.856 152 N CB -0.059 37.444 38.487 -1.641 0.000 0.993 152 N HN 0.636 nan 8.380 nan 0.000 0.426 153 D N 0.748 121.046 120.400 -0.170 0.000 2.117 153 D HA -0.073 4.567 4.640 0.001 0.000 0.197 153 D C 1.499 177.836 176.300 0.060 0.000 0.987 153 D CA 0.779 54.831 54.000 0.087 0.000 0.829 153 D CB -0.300 40.570 40.800 0.117 0.000 0.961 153 D HN 0.214 nan 8.370 nan 0.000 0.460 154 N N 0.395 119.081 118.700 -0.024 0.000 2.142 154 N HA -0.056 4.684 4.740 0.001 0.000 0.186 154 N C 2.098 177.564 175.510 -0.074 0.000 1.023 154 N CA 0.407 53.434 53.050 -0.038 0.000 0.852 154 N CB -0.176 38.280 38.487 -0.051 0.000 0.998 154 N HN 0.280 nan 8.380 nan 0.000 0.424 155 I N 0.583 121.063 120.570 -0.150 0.000 2.252 155 I HA -0.259 3.911 4.170 0.001 0.000 0.245 155 I C 2.473 178.519 176.117 -0.118 0.000 1.102 155 I CA 1.003 62.172 61.300 -0.219 0.000 1.385 155 I CB -0.394 37.352 38.000 -0.424 0.000 1.064 155 I HN 0.307 nan 8.210 nan 0.000 0.414 156 H N 1.610 120.609 119.070 -0.118 0.000 2.293 156 H HA -0.195 4.361 4.556 0.001 0.000 0.300 156 H C 2.253 177.561 175.328 -0.034 0.000 1.082 156 H CA 1.851 57.871 56.048 -0.046 0.000 1.308 156 H CB 0.169 29.973 29.762 0.070 0.000 1.375 156 H HN 0.323 nan 8.280 nan 0.000 0.495 157 A N 1.479 124.209 122.820 -0.151 0.000 1.948 157 A HA -0.164 4.156 4.320 0.001 0.000 0.220 157 A C 2.508 179.993 177.584 -0.165 0.000 1.177 157 A CA 1.454 53.381 52.037 -0.183 0.000 0.636 157 A CB -0.763 18.214 19.000 -0.039 0.000 0.815 157 A HN 0.413 nan 8.150 nan 0.000 0.449 158 L N 0.286 121.441 121.223 -0.115 0.000 2.046 158 L HA -0.030 4.310 4.340 0.001 0.000 0.208 158 L C 1.733 178.558 176.870 -0.074 0.000 1.077 158 L CA 2.099 56.896 54.840 -0.071 0.000 0.747 158 L CB -1.233 40.800 42.059 -0.044 0.000 0.896 158 L HN 0.606 nan 8.230 nan 0.000 0.432 165 E N 4.224 124.527 120.200 0.173 0.000 2.250 165 E HA 0.698 5.048 4.350 0.001 0.000 0.269 165 E C -0.967 175.862 176.600 0.381 0.000 1.018 165 E CA -0.978 55.580 56.400 0.264 0.000 0.873 165 E CB 1.439 31.270 29.700 0.218 0.000 1.134 165 E HN 0.429 nan 8.360 nan 0.000 0.403 166 L N 1.716 123.153 121.223 0.358 0.000 2.329 166 L HA 0.514 4.854 4.340 0.001 0.000 0.279 166 L C -0.786 176.199 176.870 0.192 0.000 1.014 166 L CA -0.486 54.481 54.840 0.212 0.000 0.814 166 L CB 1.560 43.603 42.059 -0.027 0.000 1.257 166 L HN 0.703 nan 8.230 nan 0.000 0.424 167 R N 2.441 122.910 120.500 -0.052 0.000 2.575 167 R HA 0.621 4.961 4.340 0.001 0.000 0.293 167 R C -1.472 174.655 176.300 -0.288 0.000 0.983 167 R CA -0.405 55.533 56.100 -0.270 0.000 0.887 167 R CB 1.774 31.541 30.300 -0.888 0.000 1.184 167 R HN 0.755 nan 8.270 nan 0.000 0.445 168 T N 3.027 117.468 114.554 -0.187 0.000 2.770 168 T HA 0.299 4.649 4.350 0.001 0.000 0.283 168 T C -1.023 173.483 174.700 -0.324 0.000 0.988 168 T CA -0.667 61.274 62.100 -0.265 0.000 0.957 168 T CB 1.191 69.904 68.868 -0.259 0.000 0.930 168 T HN 0.398 nan 8.240 nan 0.000 0.443 169 D N 2.774 122.965 120.400 -0.348 0.000 2.256 169 D HA 0.596 5.236 4.640 0.001 0.000 0.246 169 D C -0.559 175.501 176.300 -0.400 0.000 1.042 169 D CA -0.337 53.475 54.000 -0.313 0.000 0.841 169 D CB 1.941 42.578 40.800 -0.272 0.000 1.223 169 D HN 0.357 nan 8.370 nan 0.000 0.470 170 L N 1.320 122.271 121.223 -0.453 0.000 2.436 170 L HA 0.527 4.867 4.340 0.001 0.000 0.268 170 L C -0.876 175.702 176.870 -0.486 0.000 0.974 170 L CA -0.978 53.478 54.840 -0.639 0.000 0.826 170 L CB 2.505 43.883 42.059 -1.135 0.000 1.291 170 L HN -0.032 nan 8.230 nan 0.000 0.406 171 V N 1.371 121.070 119.914 -0.357 0.000 2.531 171 V HA 0.332 4.452 4.120 0.001 0.000 0.301 171 V C -0.679 175.468 176.094 0.087 0.000 1.034 171 V CA -0.679 61.449 62.300 -0.288 0.000 0.865 171 V CB 2.092 33.605 31.823 -0.516 0.000 0.995 171 V HN 0.850 nan 8.190 nan 0.000 0.424 172 D N 2.862 123.379 120.400 0.194 0.000 2.466 172 D HA 0.239 4.879 4.640 0.001 0.000 0.262 172 D C 0.548 176.953 176.300 0.176 0.000 1.177 172 D CA -0.604 53.598 54.000 0.337 0.000 1.035 172 D CB 0.688 41.633 40.800 0.241 0.000 1.105 172 D HN 0.245 nan 8.370 nan 0.000 0.551 173 F N -0.843 119.234 119.950 0.213 0.000 2.802 173 F HA 0.121 4.648 4.527 0.000 0.000 0.300 173 F C 1.707 177.563 175.800 0.094 0.000 1.168 173 F CA 0.354 58.428 58.000 0.123 0.000 1.433 173 F CB -0.216 38.841 39.000 0.096 0.000 1.115 173 F HN 0.377 nan 8.300 nan 0.000 0.582 174 E N -0.504 119.827 120.200 0.219 0.000 2.463 174 E HA 0.009 4.360 4.350 0.001 0.000 0.193 174 E C -0.162 176.496 176.600 0.097 0.000 1.041 174 E CA 0.205 56.685 56.400 0.133 0.000 0.879 174 E CB -0.016 29.742 29.700 0.096 0.000 0.997 174 E HN 0.259 nan 8.360 nan 0.000 0.478 175 D N 0.051 120.496 120.400 0.075 0.000 3.028 175 D HA -0.162 4.479 4.640 0.001 0.000 0.207 175 D C -0.688 175.699 176.300 0.144 0.000 1.100 175 D CA 0.643 54.691 54.000 0.080 0.000 0.995 175 D CB -1.398 39.474 40.800 0.119 0.000 1.108 175 D HN 0.275 nan 8.370 nan 0.000 0.421 176 N N 0.129 118.891 118.700 0.102 0.000 2.492 176 N HA 0.240 4.980 4.740 0.001 0.000 0.262 176 N C -0.613 174.950 175.510 0.089 0.000 1.202 176 N CA 0.138 53.270 53.050 0.137 0.000 0.926 176 N CB 0.392 38.928 38.487 0.082 0.000 1.078 176 N HN 0.070 nan 8.380 nan 0.000 0.454 177 Y N 1.418 121.735 120.300 0.028 0.000 2.330 177 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 177 Y C 0.216 176.139 175.900 0.038 0.000 1.036 177 Y CA -0.287 57.822 58.100 0.015 0.000 1.125 177 Y CB 1.284 39.742 38.460 -0.003 0.000 1.194 177 Y HN 0.394 nan 8.280 nan 0.000 0.469 178 Q N 3.984 123.825 119.800 0.070 0.000 2.284 178 Q HA 0.494 4.834 4.340 0.001 0.000 0.269 178 Q C -1.738 174.239 176.000 -0.039 0.000 1.026 178 Q CA -0.764 55.056 55.803 0.029 0.000 0.831 178 Q CB 2.182 30.895 28.738 -0.041 0.000 1.322 178 Q HN 0.619 nan 8.270 nan 0.000 0.419 179 F N 0.751 120.590 119.950 -0.186 0.000 2.650 179 F HA 0.991 5.518 4.527 0.001 0.000 0.320 179 F C -1.685 173.998 175.800 -0.195 0.000 1.091 179 F CA -0.996 56.851 58.000 -0.255 0.000 0.962 179 F CB 1.363 40.242 39.000 -0.202 0.000 1.363 179 F HN 0.485 nan 8.300 nan 0.000 0.482 180 A N 2.025 124.694 122.820 -0.250 0.000 2.520 180 A HA 0.697 5.017 4.320 0.001 0.000 0.298 180 A C -1.723 175.797 177.584 -0.107 0.000 1.051 180 A CA -0.887 51.011 52.037 -0.232 0.000 0.690 180 A CB 1.881 20.951 19.000 0.117 0.000 1.281 180 A HN 0.897 nan 8.150 nan 0.000 0.402 181 K N 1.928 122.122 120.400 -0.342 0.000 2.463 181 K HA 0.586 4.907 4.320 0.001 0.000 0.255 181 K C -1.956 174.411 176.600 -0.389 0.000 0.942 181 K CA -0.355 55.823 56.287 -0.181 0.000 0.814 181 K CB 1.106 33.604 32.500 -0.003 0.000 1.122 181 K HN 0.684 nan 8.250 nan 0.000 0.425 182 Y N 2.458 122.797 120.300 0.065 0.000 2.387 182 Y HA 0.239 4.790 4.550 0.000 0.000 0.336 182 Y C 1.465 177.439 175.900 0.122 0.000 1.067 182 Y CA -0.605 57.561 58.100 0.110 0.000 1.114 182 Y CB 1.621 40.193 38.460 0.187 0.000 1.208 182 Y HN 0.599 nan 8.280 nan 0.000 0.458 183 R N 0.382 121.023 120.500 0.236 0.000 2.189 183 R HA 0.039 4.380 4.340 0.001 0.000 0.218 183 R C -0.188 176.221 176.300 0.183 0.000 1.074 183 R CA 1.115 57.315 56.100 0.166 0.000 0.991 183 R CB 0.053 30.422 30.300 0.115 0.000 0.883 183 R HN 0.558 nan 8.270 nan 0.000 0.457 184 S N -1.011 114.827 115.700 0.229 0.000 2.579 184 S HA 0.612 5.082 4.470 0.001 0.000 0.272 184 S C -1.221 173.549 174.600 0.283 0.000 1.141 184 S CA -1.013 57.311 58.200 0.207 0.000 0.843 184 S CB 1.916 65.191 63.200 0.124 0.000 1.122 184 S HN 0.292 nan 8.310 nan 0.000 0.468 185 F N 1.002 120.980 119.950 0.047 0.000 2.623 185 F HA 0.728 5.255 4.527 0.001 0.000 0.323 185 F C -1.343 174.436 175.800 -0.035 0.000 1.158 185 F CA -0.315 57.679 58.000 -0.010 0.000 1.030 185 F CB 1.373 40.393 39.000 0.034 0.000 1.280 185 F HN 0.992 nan 8.300 nan 0.000 0.474 186 K N 6.059 126.021 120.400 -0.730 0.000 2.525 186 K HA 0.702 5.022 4.320 0.001 0.000 0.254 186 K C -1.965 174.228 176.600 -0.678 0.000 0.934 186 K CA -0.880 55.055 56.287 -0.586 0.000 0.802 186 K CB 2.267 34.623 32.500 -0.239 0.000 1.295 186 K HN 0.667 nan 8.250 nan 0.000 0.433 187 V N 1.473 121.093 119.914 -0.490 0.000 2.513 187 V HA 0.868 4.989 4.120 0.001 0.000 0.299 187 V C 0.118 176.277 176.094 0.109 0.000 1.035 187 V CA -0.396 61.799 62.300 -0.174 0.000 0.889 187 V CB 1.034 32.828 31.823 -0.049 0.000 0.988 187 V HN 0.942 nan 8.190 nan 0.000 0.440 188 A N 4.194 127.080 122.820 0.110 0.000 2.281 188 A HA 0.522 4.843 4.320 0.001 0.000 0.271 188 A C 0.379 177.883 177.584 -0.133 0.000 1.196 188 A CA 0.330 52.416 52.037 0.081 0.000 0.807 188 A CB -0.087 18.924 19.000 0.019 0.000 1.138 188 A HN 1.242 nan 8.150 nan 0.000 0.506 189 D N -1.454 118.643 120.400 -0.505 0.000 2.478 189 D HA 0.081 4.722 4.640 0.001 0.000 0.269 189 D C 0.789 176.782 176.300 -0.512 0.000 1.232 189 D CA 0.085 53.666 54.000 -0.699 0.000 1.059 189 D CB 0.153 40.555 40.800 -0.663 0.000 1.104 189 D HN 0.650 nan 8.370 nan 0.000 0.566 190 E N -0.749 119.119 120.200 -0.553 0.000 2.153 190 E HA -0.178 4.172 4.350 0.001 0.000 0.194 190 E C 1.927 178.348 176.600 -0.299 0.000 0.988 190 E CA 1.056 57.035 56.400 -0.703 0.000 0.811 190 E CB -0.279 29.262 29.700 -0.264 0.000 0.746 190 E HN 0.522 nan 8.360 nan 0.000 0.466 191 A N 0.895 123.600 122.820 -0.191 0.000 1.933 191 A HA -0.179 4.141 4.320 0.001 0.000 0.218 191 A C 1.608 179.135 177.584 -0.096 0.000 1.175 191 A CA 1.530 53.502 52.037 -0.109 0.000 0.628 191 A CB -0.300 18.654 19.000 -0.078 0.000 0.814 191 A HN 0.221 nan 8.150 nan 0.000 0.444 192 E N -0.621 119.512 120.200 -0.111 0.000 2.335 192 E HA 0.211 4.562 4.350 0.001 0.000 0.191 192 E C -0.047 176.548 176.600 -0.008 0.000 1.077 192 E CA -0.167 56.203 56.400 -0.049 0.000 1.010 192 E CB -0.173 29.509 29.700 -0.030 0.000 1.141 192 E HN 0.476 nan 8.360 nan 0.000 0.452 193 K N -0.363 120.011 120.400 -0.043 0.000 3.016 193 K HA -0.277 4.043 4.320 0.001 0.000 0.262 193 K C -0.813 175.964 176.600 0.295 0.000 1.043 193 K CA 0.511 56.888 56.287 0.150 0.000 0.761 193 K CB -1.392 31.226 32.500 0.196 0.000 1.230 193 K HN 0.411 nan 8.250 nan 0.000 0.485 194 Y N -2.429 118.009 120.300 0.231 0.000 4.324 194 Y HA -0.345 4.205 4.550 0.001 0.000 0.224 194 Y C 0.712 176.773 175.900 0.267 0.000 1.113 194 Y CA 0.910 59.106 58.100 0.160 0.000 1.887 194 Y CB -2.562 35.929 38.460 0.052 0.000 1.602 194 Y HN 0.485 nan 8.280 nan 0.000 0.654 195 N N 0.922 119.808 118.700 0.311 0.000 1.935 195 N HA -0.059 4.682 4.740 0.001 0.000 0.304 195 N C 0.097 175.692 175.510 0.141 0.000 1.286 195 N CA 0.211 53.411 53.050 0.250 0.000 0.798 195 N CB 0.255 38.811 38.487 0.116 0.000 1.028 195 N HN 0.379 nan 8.380 nan 0.000 0.494 196 L N 5.676 126.912 121.223 0.020 0.000 2.315 196 L HA 0.243 4.584 4.340 0.001 0.000 0.283 196 L C -0.640 176.063 176.870 -0.277 0.000 1.089 196 L CA -0.418 54.168 54.840 -0.424 0.000 0.833 196 L CB 0.864 42.223 42.059 -1.166 0.000 1.170 196 L HN 0.262 nan 8.230 nan 0.000 0.442 197 V N 4.475 124.222 119.914 -0.278 0.000 2.326 197 V HA 0.555 4.675 4.120 0.001 0.000 0.281 197 V C -0.464 175.513 176.094 -0.194 0.000 1.015 197 V CA -0.758 61.433 62.300 -0.182 0.000 0.823 197 V CB 0.981 32.740 31.823 -0.107 0.000 1.009 197 V HN 0.741 nan 8.190 nan 0.000 0.436 198 L N 4.764 125.908 121.223 -0.132 0.000 2.334 198 L HA 1.005 5.345 4.340 0.001 0.000 0.276 198 L C 0.719 177.618 176.870 0.048 0.000 1.014 198 L CA 0.319 55.122 54.840 -0.061 0.000 0.815 198 L CB 1.738 43.702 42.059 -0.159 0.000 1.268 198 L HN 0.797 nan 8.230 nan 0.000 0.428 199 G N 2.383 111.269 108.800 0.144 0.000 2.588 199 G HA2 0.541 4.501 3.960 0.001 0.000 0.281 199 G HA3 0.541 4.501 3.960 0.001 0.000 0.281 199 G C -0.595 174.493 174.900 0.313 0.000 1.236 199 G CA -0.331 44.886 45.100 0.195 0.000 0.969 199 G HN 1.046 nan 8.290 nan 0.000 0.504 200 A N -0.714 122.262 122.820 0.260 0.000 2.498 200 A HA 0.396 4.716 4.320 0.001 0.000 0.239 200 A C -0.029 177.759 177.584 0.341 0.000 1.068 200 A CA -0.352 51.857 52.037 0.286 0.000 0.766 200 A CB -0.093 19.016 19.000 0.182 0.000 1.003 200 A HN 0.789 nan 8.150 nan 0.000 0.497 201 F N 3.111 123.166 119.950 0.176 0.000 2.578 201 F HA 0.257 4.784 4.527 0.001 0.000 0.376 201 F C 0.952 176.712 175.800 -0.066 0.000 1.085 201 F CA 0.433 58.363 58.000 -0.117 0.000 1.260 201 F CB 0.657 39.605 39.000 -0.087 0.000 1.095 201 F HN 0.242 nan 8.300 nan 0.000 0.573 202 V N 4.046 123.498 119.914 -0.770 0.000 2.599 202 V HA 0.116 4.236 4.120 0.001 0.000 0.237 202 V C 0.123 175.861 176.094 -0.592 0.000 1.081 202 V CA 1.287 63.313 62.300 -0.456 0.000 1.107 202 V CB -0.228 31.446 31.823 -0.249 0.000 0.808 202 V HN 0.872 nan 8.190 nan 0.000 0.486 203 E N -1.053 118.551 120.200 -0.993 0.000 2.442 203 E HA 0.551 4.901 4.350 0.001 0.000 0.278 203 E C -0.694 175.407 176.600 -0.831 0.000 1.082 203 E CA -0.350 55.678 56.400 -0.621 0.000 0.861 203 E CB 1.761 31.384 29.700 -0.128 0.000 1.462 203 E HN 0.440 nan 8.360 nan 0.000 0.458 204 G N 0.203 108.675 108.800 -0.545 0.000 2.177 204 G HA2 0.135 4.096 3.960 0.001 0.000 0.202 204 G HA3 0.135 4.096 3.960 0.001 0.000 0.202 204 G C 0.210 174.811 174.900 -0.498 0.000 1.581 204 G CA -0.082 44.343 45.100 -1.124 0.000 0.983 204 G HN 0.798 nan 8.290 nan 0.000 0.689 205 S N 0.479 115.813 115.700 -0.610 0.000 2.440 205 S HA 0.006 4.477 4.470 0.001 0.000 0.238 205 S C 2.511 177.056 174.600 -0.092 0.000 1.010 205 S CA 1.895 59.990 58.200 -0.176 0.000 0.972 205 S CB 0.046 63.223 63.200 -0.037 0.000 0.774 205 S HN 1.922 nan 8.310 nan 0.000 0.501 206 A N 1.706 124.427 122.820 -0.165 0.000 2.014 206 A HA 0.476 4.797 4.320 0.001 0.000 0.218 206 A C 1.492 179.259 177.584 0.305 0.000 1.163 206 A CA 0.742 52.772 52.037 -0.012 0.000 0.652 206 A CB -1.317 17.436 19.000 -0.412 0.000 0.808 206 A HN 1.691 nan 8.150 nan 0.000 0.449 207 G N -0.692 108.232 108.800 0.206 0.000 2.733 207 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 207 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 207 G C -0.733 174.193 174.900 0.043 0.000 1.373 207 G CA -0.100 45.013 45.100 0.021 0.000 0.838 207 G HN 0.436 nan 8.290 nan 0.000 0.588 208 D N -0.358 119.663 120.400 -0.632 0.000 2.417 208 D HA 0.446 5.087 4.640 0.001 0.000 0.250 208 D C 0.855 177.119 176.300 -0.059 0.000 1.166 208 D CA 1.069 54.883 54.000 -0.310 0.000 0.881 208 D CB 0.994 41.476 40.800 -0.529 0.000 1.164 208 D HN 0.522 nan 8.370 nan 0.000 0.467 209 S N 3.021 118.749 115.700 0.046 0.000 3.088 209 S HA 0.137 4.607 4.470 0.001 0.000 0.249 209 S C 0.374 174.902 174.600 -0.120 0.000 0.877 209 S CA -0.416 57.559 58.200 -0.375 0.000 1.184 209 S CB 0.010 62.370 63.200 -1.399 0.000 1.170 209 S HN 0.439 nan 8.310 nan 0.000 0.603 210 L N 0.782 122.147 121.223 0.236 0.000 2.953 210 L HA 0.289 4.629 4.340 0.001 0.000 0.258 210 L C 2.190 179.179 176.870 0.198 0.000 1.100 210 L CA 1.420 56.397 54.840 0.229 0.000 0.971 210 L CB -0.304 41.771 42.059 0.027 0.000 1.474 210 L HN 0.351 nan 8.230 nan 0.000 0.540 211 T N -1.974 112.716 114.554 0.227 0.000 2.699 211 T HA -0.284 4.066 4.350 0.001 0.000 0.268 211 T C 1.765 176.585 174.700 0.199 0.000 1.036 211 T CA 1.848 64.066 62.100 0.198 0.000 1.147 211 T CB -1.014 68.021 68.868 0.278 0.000 0.862 211 T HN 0.182 nan 8.240 nan 0.000 0.446 212 F N 2.265 122.265 119.950 0.083 0.000 2.449 212 F HA -0.068 4.460 4.527 0.001 0.000 0.299 212 F C 2.000 177.729 175.800 -0.119 0.000 1.092 212 F CA 0.666 58.650 58.000 -0.027 0.000 1.446 212 F CB -0.351 38.601 39.000 -0.079 0.000 1.084 212 F HN 0.385 nan 8.300 nan 0.000 0.567 213 H N -1.576 117.548 119.070 0.090 0.000 2.652 213 H HA 0.102 4.659 4.556 0.001 0.000 0.274 213 H C 0.554 175.854 175.328 -0.046 0.000 1.021 213 H CA -0.242 55.840 56.048 0.058 0.000 1.187 213 H CB -0.238 29.642 29.762 0.196 0.000 1.505 213 H HN 0.261 nan 8.280 nan 0.000 0.530 214 N N 1.856 120.565 118.700 0.015 0.000 2.441 214 N HA -0.141 4.600 4.740 0.001 0.000 0.251 214 N C 0.059 175.543 175.510 -0.043 0.000 1.242 214 N CA 0.201 53.216 53.050 -0.059 0.000 0.898 214 N CB 0.422 38.887 38.487 -0.036 0.000 1.100 214 N HN 0.088 nan 8.380 nan 0.000 0.443 215 N N 0.610 119.283 118.700 -0.046 0.000 2.780 215 N HA -0.218 4.522 4.740 0.001 0.000 0.248 215 N C -1.586 173.944 175.510 0.033 0.000 1.102 215 N CA 0.821 53.864 53.050 -0.010 0.000 0.697 215 N CB -0.965 37.513 38.487 -0.016 0.000 1.028 215 N HN 0.752 nan 8.380 nan 0.000 0.554 216 Q N -0.441 119.411 119.800 0.087 0.000 2.356 216 Q HA 0.631 4.972 4.340 0.001 0.000 0.270 216 Q C -0.372 175.818 176.000 0.316 0.000 1.058 216 Q CA -0.533 55.377 55.803 0.178 0.000 0.802 216 Q CB 1.364 30.234 28.738 0.220 0.000 1.303 216 Q HN 0.223 nan 8.270 nan 0.000 0.444 217 S N 1.623 117.492 115.700 0.282 0.000 2.598 217 S HA 0.186 4.656 4.470 0.001 0.000 0.256 217 S C -0.541 174.343 174.600 0.474 0.000 1.350 217 S CA -0.211 58.204 58.200 0.358 0.000 0.984 217 S CB 0.162 63.509 63.200 0.245 0.000 0.930 217 S HN 0.508 nan 8.310 nan 0.000 0.577 218 F N 1.109 121.241 119.950 0.304 0.000 2.379 218 F HA 0.488 5.016 4.527 0.000 0.000 0.332 218 F C 0.102 176.061 175.800 0.266 0.000 1.096 218 F CA -0.308 57.703 58.000 0.018 0.000 1.105 218 F CB 0.928 39.851 39.000 -0.129 0.000 1.189 218 F HN 0.344 nan 8.300 nan 0.000 0.515 219 S N 2.273 117.672 115.700 -0.501 0.000 2.571 219 S HA 0.577 5.048 4.470 0.001 0.000 0.284 219 S C -0.666 173.752 174.600 -0.303 0.000 1.128 219 S CA -0.778 57.356 58.200 -0.111 0.000 0.970 219 S CB 1.647 64.933 63.200 0.143 0.000 1.039 219 S HN 0.789 nan 8.310 nan 0.000 0.485 220 T N -1.180 113.377 114.554 0.004 0.000 2.930 220 T HA 0.445 4.795 4.350 0.001 0.000 0.290 220 T C 1.115 175.831 174.700 0.027 0.000 1.052 220 T CA -1.139 60.940 62.100 -0.035 0.000 1.017 220 T CB 1.207 70.135 68.868 0.100 0.000 1.137 220 T HN 0.597 nan 8.240 nan 0.000 0.511 221 K N 0.435 120.815 120.400 -0.033 0.000 2.293 221 K HA -0.184 4.137 4.320 0.001 0.000 0.204 221 K C 0.400 176.991 176.600 -0.015 0.000 1.045 221 K CA 1.946 58.209 56.287 -0.040 0.000 0.933 221 K CB -0.573 31.794 32.500 -0.220 0.000 0.736 221 K HN 0.720 nan 8.250 nan 0.000 0.463 222 D N 0.736 121.141 120.400 0.008 0.000 2.615 222 D HA 0.051 4.692 4.640 0.001 0.000 0.236 222 D C -0.612 175.685 176.300 -0.006 0.000 1.233 222 D CA -0.232 53.774 54.000 0.010 0.000 0.829 222 D CB 0.214 41.028 40.800 0.025 0.000 1.024 222 D HN 0.272 nan 8.370 nan 0.000 0.490 223 Q N 0.979 120.777 119.800 -0.004 0.000 2.567 223 Q HA 0.085 4.425 4.340 0.001 0.000 0.233 223 Q C -1.098 174.889 176.000 -0.022 0.000 0.833 223 Q CA -0.523 55.241 55.803 -0.065 0.000 0.844 223 Q CB 2.010 30.640 28.738 -0.179 0.000 1.423 223 Q HN 0.206 nan 8.270 nan 0.000 0.442 224 D N 2.284 122.668 120.400 -0.028 0.000 2.370 224 D HA -0.010 4.630 4.640 0.001 0.000 0.235 224 D C -0.585 175.723 176.300 0.014 0.000 1.228 224 D CA 0.920 54.916 54.000 -0.007 0.000 0.884 224 D CB 0.649 41.439 40.800 -0.016 0.000 1.201 224 D HN 0.503 nan 8.370 nan 0.000 0.456 225 N N 1.805 120.527 118.700 0.037 0.000 5.326 225 N HA 0.019 4.760 4.740 0.001 0.000 0.147 225 N C -1.850 173.715 175.510 0.092 0.000 1.192 225 N CA -0.475 52.616 53.050 0.068 0.000 1.002 225 N CB 0.217 38.766 38.487 0.103 0.000 1.610 225 N HN 0.352 nan 8.380 nan 0.000 1.009 233 A N 0.921 123.434 122.820 -0.512 0.000 1.954 233 A HA -0.196 4.125 4.320 0.001 0.000 0.222 233 A C 1.939 179.623 177.584 0.167 0.000 1.199 233 A CA 3.188 55.205 52.037 -0.033 0.000 0.657 233 A CB -0.915 18.158 19.000 0.122 0.000 0.823 233 A HN 0.673 nan 8.150 nan 0.000 0.463 234 V N -1.092 118.893 119.914 0.117 0.000 2.407 234 V HA -0.219 3.901 4.120 0.001 0.000 0.245 234 V C 2.463 178.600 176.094 0.071 0.000 1.041 234 V CA 2.119 64.526 62.300 0.179 0.000 1.040 234 V CB -0.607 31.297 31.823 0.135 0.000 0.671 234 V HN 0.687 nan 8.190 nan 0.000 0.455 235 M N 0.242 119.874 119.600 0.053 0.000 2.082 235 M HA -0.183 4.297 4.480 0.001 0.000 0.258 235 M C 1.565 177.964 176.300 0.166 0.000 1.071 235 M CA 2.207 57.569 55.300 0.103 0.000 1.103 235 M CB -0.606 32.074 32.600 0.134 0.000 1.307 235 M HN 0.259 nan 8.290 nan 0.000 0.409 236 F N -0.104 119.823 119.950 -0.038 0.000 2.639 236 F HA 0.282 4.810 4.527 0.001 0.000 0.300 236 F C 0.095 175.880 175.800 -0.024 0.000 1.109 236 F CA -0.435 57.572 58.000 0.012 0.000 1.335 236 F CB 0.030 39.120 39.000 0.150 0.000 1.014 236 F HN 0.231 nan 8.300 nan 0.000 0.537 237 Q N 0.756 120.577 119.800 0.035 0.000 2.448 237 Q HA -0.144 4.196 4.340 0.001 0.000 0.357 237 Q C 0.170 176.259 176.000 0.148 0.000 1.443 237 Q CA 0.698 56.389 55.803 -0.187 0.000 0.996 237 Q CB -1.254 27.204 28.738 -0.466 0.000 1.180 237 Q HN 0.677 nan 8.270 nan 0.000 0.338 238 G N -0.958 108.104 108.800 0.437 0.000 2.393 238 G HA2 0.786 4.747 3.960 0.001 0.000 0.264 238 G HA3 0.786 4.747 3.960 0.001 0.000 0.264 238 G C -1.888 173.180 174.900 0.280 0.000 1.221 238 G CA -0.106 45.236 45.100 0.403 0.000 0.912 238 G HN 0.880 nan 8.290 nan 0.000 0.483 239 A N -1.011 121.832 122.820 0.038 0.000 2.465 239 A HA 0.749 5.069 4.320 0.001 0.000 0.292 239 A C -1.495 175.713 177.584 -0.626 0.000 1.041 239 A CA -0.210 51.537 52.037 -0.482 0.000 0.718 239 A CB 0.960 19.272 19.000 -1.147 0.000 1.266 239 A HN 1.362 nan 8.150 nan 0.000 0.403 240 W N 2.501 122.892 121.300 -1.513 0.000 2.989 240 W HA 0.330 4.990 4.660 0.000 0.000 0.344 240 W C -1.170 174.688 176.519 -1.103 0.000 1.233 240 W CA -0.800 55.766 57.345 -1.299 0.000 1.187 240 W CB 0.985 29.713 29.460 -1.220 0.000 1.443 240 W HN 0.772 nan 8.180 nan 0.000 0.573 241 W N 4.270 125.323 121.300 -0.411 0.000 1.224 241 W HA 0.066 4.727 4.660 0.001 0.000 0.503 241 W C -0.277 176.325 176.519 0.138 0.000 0.592 241 W CA -0.155 57.152 57.345 -0.064 0.000 2.414 241 W CB -1.285 28.162 29.460 -0.022 0.000 1.352 241 W HN 0.101 nan 8.180 nan 0.000 0.226 245 c N -0.355 118.241 118.600 -0.007 0.000 2.378 245 c HA 0.406 4.977 4.570 0.001 0.000 0.389 245 c C 0.596 174.902 174.090 0.359 0.000 1.394 245 c CA 0.478 56.892 56.329 0.142 0.000 2.275 245 c CB -0.965 41.575 42.510 0.051 0.000 2.567 245 c HN 0.800 nan 8.230 nan 0.000 0.556 246 H N -0.833 118.361 119.070 0.207 0.000 2.946 246 H HA 0.560 5.116 4.556 0.001 0.000 0.365 246 H C 0.157 175.610 175.328 0.208 0.000 1.197 246 H CA 0.222 56.522 56.048 0.421 0.000 1.131 246 H CB 0.842 30.908 29.762 0.508 0.000 1.849 246 H HN -0.010 nan 8.280 nan 0.000 0.555 247 T N -1.284 113.635 114.554 0.609 0.000 3.003 247 T HA 0.290 4.640 4.350 0.001 0.000 0.261 247 T C 0.061 174.885 174.700 0.207 0.000 1.003 247 T CA 0.289 62.554 62.100 0.276 0.000 0.917 247 T CB -0.357 68.519 68.868 0.013 0.000 1.084 247 T HN 0.763 nan 8.240 nan 0.000 0.522 248 S N 0.854 116.699 115.700 0.242 0.000 2.569 248 S HA 0.735 5.205 4.470 0.001 0.000 0.280 248 S C -0.918 173.237 174.600 -0.740 0.000 1.111 248 S CA -0.852 57.249 58.200 -0.165 0.000 0.887 248 S CB 1.901 64.974 63.200 -0.212 0.000 1.095 248 S HN 0.108 nan 8.310 nan 0.000 0.476 249 N N 0.410 118.593 118.700 -0.862 0.000 2.605 249 N HA 0.258 4.998 4.740 0.001 0.000 0.265 249 N C -0.246 174.797 175.510 -0.779 0.000 1.625 249 N CA -0.161 52.205 53.050 -1.140 0.000 0.862 249 N CB 0.005 37.985 38.487 -0.845 0.000 1.415 249 N HN 0.449 nan 8.380 nan 0.000 0.513 250 L N 0.126 120.731 121.223 -1.029 0.000 2.362 250 L HA 0.160 4.501 4.340 0.001 0.000 0.219 250 L C 0.921 177.710 176.870 -0.135 0.000 1.134 250 L CA 1.075 55.719 54.840 -0.325 0.000 0.807 250 L CB -0.411 41.660 42.059 0.020 0.000 0.927 250 L HN 0.362 nan 8.230 nan 0.000 0.447 251 N N -0.310 118.334 118.700 -0.093 0.000 2.295 251 N HA 0.127 4.868 4.740 0.001 0.000 0.221 251 N C 0.862 176.465 175.510 0.154 0.000 1.129 251 N CA 0.309 53.467 53.050 0.181 0.000 0.836 251 N CB 0.241 39.024 38.487 0.493 0.000 1.040 251 N HN 0.218 nan 8.380 nan 0.000 0.494 252 G N -0.066 108.734 108.800 0.001 0.000 2.553 252 G HA2 0.228 4.188 3.960 0.001 0.000 0.278 252 G HA3 0.228 4.188 3.960 0.001 0.000 0.278 252 G C 0.297 175.237 174.900 0.066 0.000 1.349 252 G CA -0.530 44.597 45.100 0.044 0.000 1.037 252 G HN 0.085 nan 8.290 nan 0.000 0.508 253 R N -1.224 119.295 120.500 0.032 0.000 2.641 253 R HA 0.039 4.379 4.340 0.001 0.000 0.269 253 R C -0.943 175.390 176.300 0.056 0.000 1.074 253 R CA -0.242 55.889 56.100 0.052 0.000 1.133 253 R CB 0.753 31.038 30.300 -0.024 0.000 1.029 253 R HN 0.530 nan 8.270 nan 0.000 0.488 254 Y N 3.385 123.691 120.300 0.010 0.000 2.636 254 Y HA 0.076 4.627 4.550 0.001 0.000 0.341 254 Y C 0.811 176.703 175.900 -0.014 0.000 1.169 254 Y CA 0.102 58.209 58.100 0.012 0.000 1.498 254 Y CB -0.116 38.371 38.460 0.046 0.000 1.362 254 Y HN 0.495 nan 8.280 nan 0.000 0.494 255 L N 4.549 125.676 121.223 -0.161 0.000 2.592 255 L HA 0.211 4.551 4.340 0.001 0.000 0.227 255 L C 0.781 177.485 176.870 -0.278 0.000 1.127 255 L CA 0.108 54.849 54.840 -0.166 0.000 0.884 255 L CB -0.256 41.688 42.059 -0.191 0.000 1.065 255 L HN 0.629 nan 8.230 nan 0.000 0.457 266 I N 2.639 123.187 120.570 -0.037 0.000 2.270 266 I HA 0.179 4.349 4.170 0.001 0.000 0.300 266 I C -0.422 175.800 176.117 0.174 0.000 1.186 266 I CA -0.350 60.961 61.300 0.018 0.000 1.431 266 I CB -0.535 37.458 38.000 -0.011 0.000 1.485 266 I HN 0.112 nan 8.210 nan 0.000 0.650 267 N N 5.054 123.850 118.700 0.161 0.000 2.417 267 N HA 0.366 5.106 4.740 0.001 0.000 0.300 267 N C -1.293 174.453 175.510 0.393 0.000 1.102 267 N CA -0.466 52.753 53.050 0.282 0.000 0.886 267 N CB 2.549 41.196 38.487 0.267 0.000 1.203 267 N HN 0.503 nan 8.380 nan 0.000 0.496 268 W N 3.423 124.894 121.300 0.286 0.000 2.591 268 W HA 0.203 4.863 4.660 0.001 0.000 0.311 268 W C 0.802 177.442 176.519 0.202 0.000 1.003 268 W CA -0.582 56.907 57.345 0.240 0.000 1.332 268 W CB 1.024 30.642 29.460 0.263 0.000 1.272 268 W HN 0.680 nan 8.180 nan 0.000 0.412 269 K N 1.857 122.276 120.400 0.031 0.000 2.034 269 K HA -0.239 4.081 4.320 0.001 0.000 0.214 269 K C 1.870 178.502 176.600 0.054 0.000 1.051 269 K CA 2.808 59.111 56.287 0.026 0.000 0.931 269 K CB -0.188 32.267 32.500 -0.074 0.000 0.715 269 K HN 0.403 nan 8.250 nan 0.000 0.446 270 S N -0.371 115.328 115.700 -0.001 0.000 2.500 270 S HA -0.006 4.464 4.470 0.001 0.000 0.239 270 S C 1.057 175.807 174.600 0.250 0.000 0.989 270 S CA 0.347 58.597 58.200 0.084 0.000 0.951 270 S CB -0.392 62.833 63.200 0.041 0.000 0.759 270 S HN 0.417 nan 8.310 nan 0.000 0.523 276 Y N 1.861 122.108 120.300 -0.089 0.000 2.328 276 Y HA 0.507 5.057 4.550 0.001 0.000 0.336 276 Y C -0.442 175.317 175.900 -0.236 0.000 0.960 276 Y CA -0.469 57.522 58.100 -0.182 0.000 1.134 276 Y CB 1.434 39.762 38.460 -0.220 0.000 1.166 276 Y HN -0.200 nan 8.280 nan 0.000 0.464 277 S N 6.080 121.397 115.700 -0.639 0.000 2.429 277 S HA 0.416 4.887 4.470 0.001 0.000 0.302 277 S C -1.012 173.359 174.600 -0.381 0.000 1.115 277 S CA -0.384 57.572 58.200 -0.406 0.000 1.095 277 S CB 0.000 62.974 63.200 -0.377 0.000 0.987 277 S HN 0.604 nan 8.310 nan 0.000 0.474 278 Y N 3.160 123.438 120.300 -0.037 0.000 2.426 278 Y HA 0.163 4.713 4.550 0.000 0.000 0.344 278 Y C 1.703 177.572 175.900 -0.051 0.000 1.256 278 Y CA 0.187 58.340 58.100 0.089 0.000 1.451 278 Y CB 0.599 39.070 38.460 0.018 0.000 1.342 278 Y HN 0.691 nan 8.280 nan 0.000 0.600 279 K N 0.374 120.704 120.400 -0.116 0.000 2.062 279 K HA 0.065 4.385 4.320 0.001 0.000 0.205 279 K C -0.540 175.982 176.600 -0.130 0.000 1.051 279 K CA 0.933 56.859 56.287 -0.600 0.000 0.941 279 K CB 0.160 31.969 32.500 -1.152 0.000 0.719 279 K HN 0.422 nan 8.250 nan 0.000 0.440 280 V N 0.440 120.282 119.914 -0.119 0.000 2.709 280 V HA 0.307 4.427 4.120 0.001 0.000 0.308 280 V C -1.095 174.908 176.094 -0.152 0.000 1.062 280 V CA -0.883 61.355 62.300 -0.104 0.000 0.901 280 V CB 1.656 33.379 31.823 -0.167 0.000 1.003 280 V HN 0.192 nan 8.190 nan 0.000 0.425 281 S N 3.827 119.442 115.700 -0.143 0.000 2.547 281 S HA 0.715 5.185 4.470 0.001 0.000 0.281 281 S C -1.245 173.225 174.600 -0.217 0.000 1.118 281 S CA -0.545 57.528 58.200 -0.211 0.000 0.947 281 S CB 1.642 64.747 63.200 -0.158 0.000 1.053 281 S HN 0.800 nan 8.310 nan 0.000 0.482 282 E N 3.321 123.360 120.200 -0.268 0.000 2.290 282 E HA 0.395 4.745 4.350 0.001 0.000 0.274 282 E C -1.269 175.107 176.600 -0.375 0.000 0.889 282 E CA -0.487 55.728 56.400 -0.308 0.000 0.760 282 E CB 2.196 31.727 29.700 -0.282 0.000 1.206 282 E HN 0.619 nan 8.360 nan 0.000 0.419 283 M N 3.421 122.710 119.600 -0.518 0.000 2.243 283 M HA 0.418 4.899 4.480 0.001 0.000 0.324 283 M C -0.590 175.126 176.300 -0.974 0.000 1.031 283 M CA -0.592 54.263 55.300 -0.743 0.000 0.949 283 M CB 1.553 33.620 32.600 -0.889 0.000 1.615 283 M HN 0.324 nan 8.290 nan 0.000 0.430 284 K N 1.754 121.818 120.400 -0.560 0.000 2.508 284 K HA 0.856 5.176 4.320 0.001 0.000 0.260 284 K C -1.350 175.386 176.600 0.227 0.000 0.949 284 K CA -0.981 55.198 56.287 -0.181 0.000 0.834 284 K CB 2.267 34.666 32.500 -0.168 0.000 1.365 284 K HN 0.541 nan 8.250 nan 0.000 0.437 285 V N -1.727 118.460 119.914 0.456 0.000 3.001 285 V HA 0.777 4.898 4.120 0.001 0.000 0.314 285 V C -0.804 175.485 176.094 0.326 0.000 1.099 285 V CA -1.015 61.575 62.300 0.484 0.000 0.989 285 V CB 1.838 33.882 31.823 0.367 0.000 1.040 285 V HN 0.988 nan 8.190 nan 0.000 0.434 286 R N 2.030 122.567 120.500 0.061 0.000 2.604 286 R HA 0.525 4.866 4.340 0.001 0.000 0.270 286 R C -3.150 173.039 176.300 -0.184 0.000 1.052 286 R CA -1.813 54.105 56.100 -0.305 0.000 0.902 286 R CB 2.850 32.489 30.300 -1.102 0.000 1.233 286 R HN 0.607 nan 8.270 nan 0.000 0.455 287 P HA -0.103 nan 4.420 nan 0.000 0.261 287 P C -0.327 176.918 177.300 -0.091 0.000 1.165 287 P CA 0.608 63.650 63.100 -0.096 0.000 0.759 287 P CB 0.500 32.137 31.700 -0.105 0.000 0.772 288 A N 0.000 122.801 122.820 -0.032 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486