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 2j0g_1_D DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY 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 0.000 174.596 174.700 -0.174 0.000 1.109 75 T CA 0.000 61.995 62.100 -0.174 0.000 1.349 75 T CB 0.000 68.698 68.868 -0.283 0.000 0.612 76 G N 1.410 110.083 108.800 -0.213 0.000 2.772 76 G HA2 0.651 4.604 3.960 -0.012 0.000 0.284 76 G HA3 0.651 4.604 3.960 -0.012 0.000 0.284 76 G C -2.863 172.020 174.900 -0.027 0.000 1.217 76 G CA -0.386 44.640 45.100 -0.124 0.000 0.831 76 G HN 0.510 nan 8.290 nan 0.000 0.523 77 P HA 0.277 nan 4.420 nan 0.000 0.267 77 P C -0.145 177.218 177.300 0.105 0.000 1.209 77 P CA 0.037 63.167 63.100 0.051 0.000 0.763 77 P CB 1.700 33.410 31.700 0.017 0.000 0.816 78 R N 0.984 121.508 120.500 0.039 0.000 2.282 78 R HA 0.128 4.461 4.340 -0.012 0.000 0.195 78 R C 0.715 177.011 176.300 -0.006 0.000 0.909 78 R CA 0.658 56.782 56.100 0.040 0.000 1.039 78 R CB 0.366 30.677 30.300 0.018 0.000 1.015 78 R HN 0.644 nan 8.270 nan 0.000 0.513 79 T N -5.087 109.442 114.554 -0.041 0.000 2.843 79 T HA 0.156 4.499 4.350 -0.012 0.000 0.302 79 T C 0.850 175.484 174.700 -0.110 0.000 1.232 79 T CA -0.949 61.111 62.100 -0.067 0.000 1.009 79 T CB 1.448 70.270 68.868 -0.077 0.000 1.254 79 T HN -0.063 nan 8.240 nan 0.000 0.504 80 c N 0.640 119.168 118.600 -0.119 0.000 2.422 80 c HA -0.001 4.563 4.570 -0.012 0.000 0.279 80 c C 2.718 176.693 174.090 -0.191 0.000 1.305 80 c CA 1.126 57.354 56.329 -0.168 0.000 1.757 80 c CB -1.215 41.220 42.510 -0.125 0.000 1.962 80 c HN 1.087 nan 8.230 nan 0.000 0.499 81 K N 1.707 121.999 120.400 -0.181 0.000 2.044 81 K HA -0.158 4.155 4.320 -0.012 0.000 0.210 81 K C 1.484 177.988 176.600 -0.159 0.000 1.049 81 K CA 1.975 58.148 56.287 -0.190 0.000 0.927 81 K CB -0.558 31.828 32.500 -0.191 0.000 0.713 81 K HN 0.411 nan 8.250 nan 0.000 0.443 82 D N 0.221 120.540 120.400 -0.136 0.000 2.104 82 D HA -0.165 4.468 4.640 -0.012 0.000 0.194 82 D C 2.019 178.236 176.300 -0.139 0.000 0.994 82 D CA 1.325 55.257 54.000 -0.114 0.000 0.830 82 D CB -0.250 40.500 40.800 -0.084 0.000 0.959 82 D HN 0.202 nan 8.370 nan 0.000 0.452 83 L N 0.247 121.350 121.223 -0.201 0.000 2.042 83 L HA -0.200 4.133 4.340 -0.012 0.000 0.210 83 L C 2.447 179.187 176.870 -0.216 0.000 1.076 83 L CA 0.543 55.209 54.840 -0.290 0.000 0.749 83 L CB -0.328 41.405 42.059 -0.543 0.000 0.893 83 L HN 0.086 nan 8.230 nan 0.000 0.432 84 L N 0.016 121.094 121.223 -0.243 0.000 2.017 84 L HA -0.241 4.092 4.340 -0.012 0.000 0.208 84 L C 1.841 178.549 176.870 -0.270 0.000 1.073 84 L CA 1.993 56.669 54.840 -0.273 0.000 0.745 84 L CB -0.657 41.283 42.059 -0.197 0.000 0.894 84 L HN 0.185 nan 8.230 nan 0.000 0.432 85 D N -0.568 119.731 120.400 -0.169 0.000 2.123 85 D HA -0.187 4.446 4.640 -0.012 0.000 0.196 85 D C 1.857 178.091 176.300 -0.110 0.000 0.992 85 D CA 1.501 55.432 54.000 -0.116 0.000 0.833 85 D CB -0.044 40.706 40.800 -0.084 0.000 0.954 85 D HN 0.355 nan 8.370 nan 0.000 0.455 86 R N -0.791 119.651 120.500 -0.096 0.000 2.320 86 R HA 0.297 4.630 4.340 -0.012 0.000 0.211 86 R C 0.895 177.126 176.300 -0.115 0.000 0.931 86 R CA 0.514 56.583 56.100 -0.051 0.000 1.071 86 R CB 0.530 30.845 30.300 0.024 0.000 1.025 86 R HN 0.167 nan 8.270 nan 0.000 0.495 87 G N 0.907 109.508 108.800 -0.331 0.000 2.131 87 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.201 87 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.201 87 G C -0.733 173.701 174.900 -0.775 0.000 1.000 87 G CA -0.573 44.125 45.100 -0.670 0.000 0.680 87 G HN 0.436 nan 8.290 nan 0.000 0.514 88 H N -0.133 118.592 119.070 -0.575 0.000 2.969 88 H HA 0.518 5.067 4.556 -0.012 0.000 0.269 88 H C 0.768 175.865 175.328 -0.385 0.000 1.223 88 H CA -0.561 55.288 56.048 -0.332 0.000 1.400 88 H CB 0.077 29.682 29.762 -0.263 0.000 1.500 88 H HN 0.203 nan 8.280 nan 0.000 0.486 89 F N 1.217 121.205 119.950 0.064 0.000 2.789 89 F HA 0.088 4.609 4.527 -0.011 0.000 0.300 89 F C 0.146 175.978 175.800 0.054 0.000 1.132 89 F CA -0.063 57.960 58.000 0.039 0.000 1.404 89 F CB 0.357 39.364 39.000 0.012 0.000 1.114 89 F HN 0.335 nan 8.300 nan 0.000 0.584 90 L N 0.310 121.671 121.223 0.230 0.000 2.264 90 L HA 0.306 4.640 4.340 -0.012 0.000 0.289 90 L C 0.545 177.524 176.870 0.182 0.000 1.044 90 L CA -0.689 54.262 54.840 0.185 0.000 0.807 90 L CB 0.803 42.967 42.059 0.176 0.000 1.192 90 L HN -0.173 nan 8.230 nan 0.000 0.425 91 S N 1.973 117.747 115.700 0.124 0.000 2.558 91 S HA 0.561 5.024 4.470 -0.012 0.000 0.291 91 S C 0.514 175.176 174.600 0.104 0.000 1.306 91 S CA 0.478 58.733 58.200 0.092 0.000 1.056 91 S CB 0.442 63.668 63.200 0.043 0.000 0.836 91 S HN 1.001 nan 8.310 nan 0.000 0.504 92 G N 1.164 110.004 108.800 0.067 0.000 2.327 92 G HA2 0.290 4.243 3.960 -0.012 0.000 0.291 92 G HA3 0.290 4.243 3.960 -0.012 0.000 0.291 92 G C -2.235 172.587 174.900 -0.130 0.000 1.290 92 G CA -1.143 43.946 45.100 -0.018 0.000 0.857 92 G HN 0.585 nan 8.290 nan 0.000 0.520 93 W N 1.361 122.588 121.300 -0.122 0.000 2.357 93 W HA 0.654 5.313 4.660 -0.001 0.000 0.317 93 W C 0.101 176.462 176.519 -0.263 0.000 1.101 93 W CA 0.019 57.286 57.345 -0.130 0.000 1.380 93 W CB 0.696 30.067 29.460 -0.149 0.000 1.266 93 W HN 0.487 nan 8.180 nan 0.000 0.419 94 H N 0.040 119.147 119.070 0.061 0.000 2.621 94 H HA 0.423 4.973 4.556 -0.010 0.000 0.360 94 H C 0.264 175.583 175.328 -0.016 0.000 1.163 94 H CA -1.008 55.036 56.048 -0.007 0.000 1.194 94 H CB 1.562 31.253 29.762 -0.119 0.000 1.649 94 H HN 0.156 nan 8.280 nan 0.000 0.532 95 T N 1.819 116.415 114.554 0.070 0.000 2.856 95 T HA 0.564 4.907 4.350 -0.012 0.000 0.292 95 T C 0.156 174.792 174.700 -0.105 0.000 0.980 95 T CA -0.633 61.438 62.100 -0.048 0.000 1.091 95 T CB -0.193 68.614 68.868 -0.102 0.000 0.936 95 T HN 0.575 nan 8.240 nan 0.000 0.503 96 I N 0.783 121.232 120.570 -0.202 0.000 3.264 96 I HA 0.722 4.885 4.170 -0.012 0.000 0.309 96 I C -1.598 174.256 176.117 -0.438 0.000 1.099 96 I CA -1.937 59.261 61.300 -0.169 0.000 0.989 96 I CB 1.821 39.777 38.000 -0.073 0.000 1.250 96 I HN 0.517 nan 8.210 nan 0.000 0.478 97 Y N 1.901 122.189 120.300 -0.020 0.000 2.326 97 Y HA 0.591 5.134 4.550 -0.011 0.000 0.331 97 Y C -0.477 175.411 175.900 -0.019 0.000 0.962 97 Y CA -0.615 57.476 58.100 -0.016 0.000 1.167 97 Y CB 1.695 40.146 38.460 -0.016 0.000 1.148 97 Y HN 0.302 nan 8.280 nan 0.000 0.463 98 L N 5.828 127.091 121.223 0.067 0.000 2.380 98 L HA 0.252 4.585 4.340 -0.012 0.000 0.273 98 L C -1.439 175.458 176.870 0.045 0.000 1.138 98 L CA -1.739 53.119 54.840 0.031 0.000 0.832 98 L CB 0.655 42.715 42.059 0.003 0.000 1.124 98 L HN 0.425 nan 8.230 nan 0.000 0.454 99 P HA -0.230 nan 4.420 nan 0.000 0.221 99 P C 0.543 177.854 177.300 0.018 0.000 1.140 99 P CA 1.360 64.466 63.100 0.010 0.000 0.797 99 P CB -0.049 31.642 31.700 -0.015 0.000 0.756 100 D N -3.694 116.722 120.400 0.027 0.000 2.379 100 D HA 0.027 4.660 4.640 -0.012 0.000 0.208 100 D C 0.473 176.805 176.300 0.053 0.000 1.065 100 D CA -0.158 53.861 54.000 0.032 0.000 0.848 100 D CB -0.543 40.275 40.800 0.030 0.000 0.949 100 D HN 0.075 nan 8.370 nan 0.000 0.509 101 C N 0.662 120.014 119.300 0.086 0.000 4.924 101 C HA -0.153 4.300 4.460 -0.012 0.000 0.239 101 C C 0.638 175.745 174.990 0.196 0.000 1.180 101 C CA -0.288 58.819 59.018 0.150 0.000 1.530 101 C CB -2.586 25.203 27.740 0.081 0.000 1.701 101 C HN 0.528 nan 8.230 nan 0.000 0.666 102 R N 1.493 122.059 120.500 0.111 0.000 2.347 102 R HA 0.339 4.672 4.340 -0.012 0.000 0.304 102 R C -2.449 173.841 176.300 -0.017 0.000 1.072 102 R CA -0.811 55.327 56.100 0.064 0.000 0.980 102 R CB 0.649 30.967 30.300 0.030 0.000 0.986 102 R HN 0.210 nan 8.270 nan 0.000 0.448 103 P HA 0.050 nan 4.420 nan 0.000 0.276 103 P C -1.044 176.103 177.300 -0.254 0.000 1.264 103 P CA 0.120 62.975 63.100 -0.407 0.000 0.769 103 P CB 0.599 32.140 31.700 -0.263 0.000 0.840 104 L N 3.192 124.254 121.223 -0.269 0.000 2.362 104 L HA 0.464 4.797 4.340 -0.012 0.000 0.271 104 L C -0.174 176.627 176.870 -0.116 0.000 1.002 104 L CA -0.533 54.225 54.840 -0.137 0.000 0.818 104 L CB 2.141 44.153 42.059 -0.079 0.000 1.298 104 L HN 0.175 nan 8.230 nan 0.000 0.420 105 T N 3.587 118.118 114.554 -0.039 0.000 2.733 105 T HA 0.459 4.802 4.350 -0.012 0.000 0.294 105 T C -0.320 174.517 174.700 0.229 0.000 0.956 105 T CA -0.321 61.813 62.100 0.056 0.000 0.987 105 T CB 0.897 69.775 68.868 0.018 0.000 0.920 105 T HN 0.411 nan 8.240 nan 0.000 0.470 106 V N 2.663 122.704 119.914 0.211 0.000 3.046 106 V HA 0.800 4.913 4.120 -0.012 0.000 0.316 106 V C -0.639 175.274 176.094 -0.303 0.000 1.104 106 V CA -1.409 60.940 62.300 0.081 0.000 1.006 106 V CB 1.754 33.570 31.823 -0.012 0.000 1.058 106 V HN 0.596 nan 8.190 nan 0.000 0.440 107 L N 2.771 123.416 121.223 -0.963 0.000 2.265 107 L HA 0.639 4.972 4.340 -0.012 0.000 0.288 107 L C -0.280 176.338 176.870 -0.420 0.000 1.058 107 L CA 0.152 54.285 54.840 -1.179 0.000 0.809 107 L CB 0.274 41.465 42.059 -1.446 0.000 1.179 107 L HN 0.928 nan 8.230 nan 0.000 0.429 108 c N 4.218 122.675 118.600 -0.239 0.000 2.264 108 c HA 0.358 4.921 4.570 -0.012 0.000 0.324 108 c C -0.100 173.961 174.090 -0.049 0.000 1.267 108 c CA -0.826 55.444 56.329 -0.098 0.000 1.618 108 c CB 0.421 42.869 42.510 -0.104 0.000 2.278 108 c HN 0.765 nan 8.230 nan 0.000 0.499 109 D N 3.942 124.350 120.400 0.013 0.000 2.393 109 D HA 0.186 4.819 4.640 -0.012 0.000 0.232 109 D C 0.723 177.092 176.300 0.115 0.000 1.192 109 D CA -0.240 53.792 54.000 0.053 0.000 0.882 109 D CB 0.623 41.451 40.800 0.047 0.000 1.038 109 D HN 0.341 nan 8.370 nan 0.000 0.499 110 M N 2.517 122.159 119.600 0.071 0.000 2.495 110 M HA 0.084 4.557 4.480 -0.012 0.000 0.237 110 M C 0.922 177.283 176.300 0.101 0.000 1.131 110 M CA 0.307 55.651 55.300 0.074 0.000 1.032 110 M CB -0.262 32.376 32.600 0.064 0.000 1.513 110 M HN 0.399 nan 8.290 nan 0.000 0.488 111 D N 0.016 120.469 120.400 0.089 0.000 2.431 111 D HA 0.009 4.642 4.640 -0.012 0.000 0.235 111 D C 0.033 176.363 176.300 0.050 0.000 0.980 111 D CA 0.657 54.693 54.000 0.060 0.000 0.912 111 D CB 0.619 41.436 40.800 0.027 0.000 1.056 111 D HN 0.049 nan 8.370 nan 0.000 0.494 112 T N 1.142 115.722 114.554 0.043 0.000 2.888 112 T HA 0.079 4.422 4.350 -0.012 0.000 0.301 112 T C -0.319 174.440 174.700 0.099 0.000 1.001 112 T CA 0.281 62.362 62.100 -0.033 0.000 1.147 112 T CB 0.785 69.529 68.868 -0.207 0.000 0.931 112 T HN 0.235 nan 8.240 nan 0.000 0.541 113 D N 1.923 122.325 120.400 0.003 0.000 2.697 113 D HA -0.207 4.426 4.640 -0.012 0.000 0.235 113 D C 1.215 177.635 176.300 0.201 0.000 1.167 113 D CA 1.973 56.012 54.000 0.064 0.000 0.656 113 D CB -1.293 39.526 40.800 0.032 0.000 1.025 113 D HN 1.089 nan 8.370 nan 0.000 0.419 114 G N -1.091 107.775 108.800 0.110 0.000 2.268 114 G HA2 0.068 4.021 3.960 -0.012 0.000 0.240 114 G HA3 0.068 4.021 3.960 -0.012 0.000 0.240 114 G C 1.397 176.339 174.900 0.071 0.000 1.010 114 G CA 0.753 45.897 45.100 0.073 0.000 0.618 114 G HN 1.918 nan 8.290 nan 0.000 0.516 115 G N -1.176 107.728 108.800 0.173 0.000 2.814 115 G HA2 0.481 4.434 3.960 -0.012 0.000 0.677 115 G HA3 0.481 4.434 3.960 -0.012 0.000 0.677 115 G C 1.406 176.237 174.900 -0.114 0.000 1.429 115 G CA 1.104 46.287 45.100 0.138 0.000 0.868 115 G HN 2.624 nan 8.290 nan 0.000 0.553 116 G N -1.926 106.812 108.800 -0.103 0.000 2.135 116 G HA2 -0.029 3.924 3.960 -0.012 0.000 0.183 116 G HA3 -0.029 3.924 3.960 -0.012 0.000 0.183 116 G C 0.150 174.858 174.900 -0.319 0.000 1.004 116 G CA 0.636 45.585 45.100 -0.251 0.000 0.677 116 G HN 1.526 nan 8.290 nan 0.000 0.512 117 W N 0.818 122.074 121.300 -0.074 0.000 2.417 117 W HA 0.628 5.280 4.660 -0.013 0.000 0.317 117 W C 0.555 177.027 176.519 -0.078 0.000 1.121 117 W CA -0.500 56.806 57.345 -0.065 0.000 1.208 117 W CB 1.272 30.689 29.460 -0.071 0.000 1.253 117 W HN 0.051 nan 8.180 nan 0.000 0.533 118 T N 2.821 117.483 114.554 0.181 0.000 2.771 118 T HA 0.350 4.693 4.350 -0.012 0.000 0.291 118 T C -0.293 174.473 174.700 0.111 0.000 0.954 118 T CA -0.589 61.566 62.100 0.092 0.000 1.045 118 T CB 0.691 69.604 68.868 0.074 0.000 0.917 118 T HN 0.094 nan 8.240 nan 0.000 0.484 119 V N 5.578 125.506 119.914 0.023 0.000 2.406 119 V HA 0.262 4.375 4.120 -0.012 0.000 0.272 119 V C 0.535 176.668 176.094 0.065 0.000 1.043 119 V CA -0.405 61.870 62.300 -0.040 0.000 0.915 119 V CB 0.273 32.060 31.823 -0.061 0.000 0.988 119 V HN 0.973 nan 8.190 nan 0.000 0.466 120 F N 1.626 121.530 119.950 -0.077 0.000 2.704 120 F HA 0.484 5.003 4.527 -0.013 0.000 0.304 120 F C 0.501 176.079 175.800 -0.370 0.000 1.094 120 F CA -0.079 57.821 58.000 -0.166 0.000 1.275 120 F CB 0.360 39.192 39.000 -0.280 0.000 1.073 120 F HN 0.423 nan 8.300 nan 0.000 0.586 121 Q N 1.972 121.362 119.800 -0.683 0.000 2.284 121 Q HA 0.411 4.744 4.340 -0.012 0.000 0.269 121 Q C -1.669 173.977 176.000 -0.590 0.000 1.026 121 Q CA -0.493 55.009 55.803 -0.501 0.000 0.831 121 Q CB 2.716 31.370 28.738 -0.141 0.000 1.322 121 Q HN 0.539 nan 8.270 nan 0.000 0.419 122 R N 3.239 123.346 120.500 -0.656 0.000 2.515 122 R HA 0.489 4.822 4.340 -0.012 0.000 0.291 122 R C -1.244 174.955 176.300 -0.169 0.000 1.046 122 R CA -0.526 55.318 56.100 -0.427 0.000 0.914 122 R CB 1.112 31.123 30.300 -0.481 0.000 1.191 122 R HN 0.509 nan 8.270 nan 0.000 0.435 123 R N 3.216 123.650 120.500 -0.110 0.000 2.670 123 R HA 0.471 4.804 4.340 -0.012 0.000 0.289 123 R C -0.279 176.052 176.300 0.051 0.000 0.965 123 R CA -0.703 55.383 56.100 -0.024 0.000 0.899 123 R CB 2.151 32.430 30.300 -0.034 0.000 1.173 123 R HN 0.482 nan 8.270 nan 0.000 0.456 124 V N 0.601 120.548 119.914 0.055 0.000 3.188 124 V HA -0.038 4.075 4.120 -0.012 0.000 0.258 124 V C -0.054 176.028 176.094 -0.020 0.000 1.702 124 V CA 0.892 63.216 62.300 0.039 0.000 1.020 124 V CB 0.666 32.505 31.823 0.027 0.000 0.884 124 V HN 0.858 nan 8.190 nan 0.000 0.399 125 D N -1.287 118.922 120.400 -0.319 0.000 2.411 125 D HA 0.193 4.826 4.640 -0.012 0.000 0.374 125 D C 1.343 177.146 176.300 -0.829 0.000 1.187 125 D CA 0.915 54.681 54.000 -0.390 0.000 0.928 125 D CB 0.224 40.947 40.800 -0.128 0.000 1.402 125 D HN 0.605 nan 8.370 nan 0.000 0.478 126 G N 0.779 108.828 108.800 -1.252 0.000 2.143 126 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.248 126 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.248 126 G C 1.162 175.943 174.900 -0.197 0.000 0.991 126 G CA 1.124 45.729 45.100 -0.824 0.000 0.689 126 G HN 0.947 nan 8.290 nan 0.000 0.522 127 S N -1.802 113.827 115.700 -0.120 0.000 2.453 127 S HA 0.351 4.814 4.470 -0.012 0.000 0.231 127 S C 0.921 175.569 174.600 0.081 0.000 1.005 127 S CA 1.068 59.268 58.200 0.001 0.000 0.949 127 S CB 0.475 63.684 63.200 0.014 0.000 0.774 127 S HN 0.935 nan 8.310 nan 0.000 0.510 128 V N 2.569 122.584 119.914 0.168 0.000 2.459 128 V HA 0.390 4.503 4.120 -0.012 0.000 0.295 128 V C -0.569 175.714 176.094 0.316 0.000 1.029 128 V CA -0.995 61.442 62.300 0.228 0.000 0.874 128 V CB 1.616 33.605 31.823 0.276 0.000 0.985 128 V HN 0.251 nan 8.190 nan 0.000 0.438 129 D N 2.586 123.093 120.400 0.179 0.000 2.371 129 D HA 0.168 4.801 4.640 -0.012 0.000 0.256 129 D C 0.076 176.451 176.300 0.125 0.000 1.193 129 D CA 0.293 54.398 54.000 0.176 0.000 0.881 129 D CB 0.745 41.584 40.800 0.065 0.000 1.143 129 D HN 0.389 nan 8.370 nan 0.000 0.473 130 F N 2.559 122.636 119.950 0.213 0.000 2.678 130 F HA 0.116 4.638 4.527 -0.009 0.000 0.305 130 F C 0.383 176.360 175.800 0.296 0.000 1.090 130 F CA -0.480 57.701 58.000 0.301 0.000 1.272 130 F CB 0.081 39.330 39.000 0.415 0.000 1.060 130 F HN 0.384 nan 8.300 nan 0.000 0.576 131 Y N 3.411 123.838 120.300 0.212 0.000 2.623 131 Y HA 0.351 4.895 4.550 -0.011 0.000 0.341 131 Y C 0.118 176.054 175.900 0.061 0.000 1.292 131 Y CA -0.894 57.296 58.100 0.150 0.000 1.840 131 Y CB -0.743 37.782 38.460 0.107 0.000 1.865 131 Y HN -0.177 nan 8.280 nan 0.000 0.440 132 R N 1.758 122.248 120.500 -0.018 0.000 2.902 132 R HA 0.290 4.623 4.340 -0.012 0.000 0.258 132 R C -0.346 175.936 176.300 -0.030 0.000 1.071 132 R CA -0.862 55.130 56.100 -0.180 0.000 1.024 132 R CB 0.725 30.690 30.300 -0.558 0.000 1.184 132 R HN 0.568 nan 8.270 nan 0.000 0.492 133 D N -0.817 119.553 120.400 -0.049 0.000 2.423 133 D HA -0.033 4.600 4.640 -0.012 0.000 0.255 133 D C 1.037 177.477 176.300 0.232 0.000 1.174 133 D CA -0.580 53.465 54.000 0.075 0.000 1.008 133 D CB 0.584 41.406 40.800 0.037 0.000 1.101 133 D HN 0.483 nan 8.370 nan 0.000 0.516 134 W N 0.570 121.930 121.300 0.101 0.000 2.302 134 W HA -0.318 4.335 4.660 -0.011 0.000 0.320 134 W C 1.892 178.509 176.519 0.163 0.000 1.241 134 W CA 2.575 60.020 57.345 0.167 0.000 1.264 134 W CB -0.456 29.087 29.460 0.140 0.000 1.154 134 W HN 0.558 nan 8.180 nan 0.000 0.483 135 A N 0.094 123.075 122.820 0.268 0.000 1.940 135 A HA -0.218 4.095 4.320 -0.012 0.000 0.219 135 A C 1.901 179.512 177.584 0.046 0.000 1.176 135 A CA 2.590 54.715 52.037 0.148 0.000 0.631 135 A CB -1.188 17.897 19.000 0.142 0.000 0.814 135 A HN 0.350 nan 8.150 nan 0.000 0.446 136 T N -1.822 112.742 114.554 0.018 0.000 2.770 136 T HA -0.077 4.266 4.350 -0.012 0.000 0.263 136 T C 1.711 176.402 174.700 -0.014 0.000 1.039 136 T CA 1.446 63.512 62.100 -0.057 0.000 1.142 136 T CB -0.410 68.314 68.868 -0.239 0.000 0.868 136 T HN 0.525 nan 8.240 nan 0.000 0.435 137 Y N 1.611 121.885 120.300 -0.045 0.000 2.352 137 Y HA -0.024 4.521 4.550 -0.009 0.000 0.292 137 Y C 2.486 178.276 175.900 -0.183 0.000 1.136 137 Y CA 0.988 59.053 58.100 -0.058 0.000 1.227 137 Y CB -0.072 38.263 38.460 -0.208 0.000 0.991 137 Y HN 0.106 nan 8.280 nan 0.000 0.545 138 K N 0.725 121.012 120.400 -0.188 0.000 2.025 138 K HA -0.235 4.078 4.320 -0.012 0.000 0.207 138 K C 1.962 178.524 176.600 -0.063 0.000 1.049 138 K CA 1.890 58.022 56.287 -0.258 0.000 0.933 138 K CB -0.127 32.280 32.500 -0.155 0.000 0.714 138 K HN 0.494 nan 8.250 nan 0.000 0.438 139 Q N -0.486 119.325 119.800 0.017 0.000 2.402 139 Q HA 0.168 4.501 4.340 -0.012 0.000 0.206 139 Q C 0.311 176.351 176.000 0.067 0.000 0.919 139 Q CA 0.481 56.310 55.803 0.044 0.000 0.923 139 Q CB 0.603 29.369 28.738 0.046 0.000 1.048 139 Q HN 0.318 nan 8.270 nan 0.000 0.515 140 G N 1.100 109.984 108.800 0.140 0.000 2.619 140 G HA2 0.074 4.027 3.960 -0.012 0.000 0.686 140 G HA3 0.074 4.027 3.960 -0.012 0.000 0.686 140 G C -0.734 174.288 174.900 0.203 0.000 1.256 140 G CA -0.488 44.703 45.100 0.151 0.000 0.826 140 G HN 0.627 nan 8.290 nan 0.000 0.619 141 F N -1.624 118.323 119.950 -0.005 0.000 2.770 141 F HA 0.871 5.389 4.527 -0.015 0.000 0.313 141 F C 0.598 176.377 175.800 -0.035 0.000 1.154 141 F CA 0.205 58.154 58.000 -0.085 0.000 0.923 141 F CB 0.985 39.855 39.000 -0.216 0.000 1.301 141 F HN 2.548 nan 8.300 nan 0.000 0.449 142 G N 0.747 109.627 108.800 0.134 0.000 2.384 142 G HA2 0.424 4.377 3.960 -0.012 0.000 0.204 142 G HA3 0.424 4.377 3.960 -0.012 0.000 0.204 142 G C -1.347 173.580 174.900 0.045 0.000 1.237 142 G CA -0.376 44.782 45.100 0.097 0.000 1.060 142 G HN 1.896 nan 8.290 nan 0.000 0.514 143 S N -1.243 114.501 115.700 0.074 0.000 2.571 143 S HA 0.620 5.083 4.470 -0.012 0.000 0.284 143 S C 1.141 175.674 174.600 -0.111 0.000 1.128 143 S CA 0.088 58.260 58.200 -0.047 0.000 0.970 143 S CB 1.733 64.931 63.200 -0.003 0.000 1.039 143 S HN 0.790 nan 8.310 nan 0.000 0.485 144 R N 2.123 122.360 120.500 -0.438 0.000 2.200 144 R HA -0.034 4.299 4.340 -0.012 0.000 0.234 144 R C 1.032 177.257 176.300 -0.126 0.000 1.127 144 R CA 1.057 56.712 56.100 -0.741 0.000 0.989 144 R CB -0.289 29.131 30.300 -1.466 0.000 0.869 144 R HN 0.517 nan 8.270 nan 0.000 0.459 145 L N -1.109 120.071 121.223 -0.070 0.000 2.478 145 L HA 0.077 4.410 4.340 -0.012 0.000 0.223 145 L C 1.369 178.322 176.870 0.137 0.000 1.140 145 L CA 1.157 56.024 54.840 0.046 0.000 0.842 145 L CB -0.741 41.320 42.059 0.003 0.000 0.953 145 L HN 0.259 nan 8.230 nan 0.000 0.452 146 G N -1.450 107.471 108.800 0.201 0.000 3.400 146 G HA2 0.232 4.185 3.960 -0.012 0.000 0.167 146 G HA3 0.232 4.185 3.960 -0.012 0.000 0.167 146 G C -0.694 174.423 174.900 0.361 0.000 1.196 146 G CA -0.441 44.798 45.100 0.230 0.000 1.174 146 G HN 0.149 nan 8.290 nan 0.000 0.681 147 E N -0.064 120.321 120.200 0.308 0.000 2.319 147 E HA 0.570 4.913 4.350 -0.012 0.000 0.268 147 E C -1.054 175.832 176.600 0.478 0.000 1.050 147 E CA -0.223 56.389 56.400 0.353 0.000 0.878 147 E CB 1.516 31.450 29.700 0.389 0.000 1.066 147 E HN 0.491 nan 8.360 nan 0.000 0.406 148 F N -1.439 118.685 119.950 0.289 0.000 2.769 148 F HA 0.384 4.906 4.527 -0.008 0.000 0.313 148 F C -2.118 173.722 175.800 0.068 0.000 1.146 148 F CA -1.288 56.722 58.000 0.016 0.000 0.934 148 F CB 0.959 39.982 39.000 0.039 0.000 1.283 148 F HN 0.524 nan 8.300 nan 0.000 0.443 149 W N 6.033 127.037 121.300 -0.494 0.000 2.532 149 W HA 0.397 5.049 4.660 -0.014 0.000 0.321 149 W C -0.335 176.163 176.519 -0.035 0.000 1.037 149 W CA -0.936 56.228 57.345 -0.301 0.000 1.220 149 W CB 2.071 31.141 29.460 -0.650 0.000 1.361 149 W HN 0.893 nan 8.180 nan 0.000 0.468 150 L N 4.974 126.076 121.223 -0.202 0.000 2.362 150 L HA 0.058 4.391 4.340 -0.012 0.000 0.219 150 L C 0.892 177.673 176.870 -0.148 0.000 1.134 150 L CA 1.927 56.741 54.840 -0.044 0.000 0.807 150 L CB -0.500 41.572 42.059 0.022 0.000 0.927 150 L HN 0.751 nan 8.230 nan 0.000 0.447 151 G N -0.680 107.944 108.800 -0.294 0.000 2.911 151 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.686 151 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.686 151 G C -0.019 174.819 174.900 -0.103 0.000 1.136 151 G CA -0.218 44.883 45.100 0.002 0.000 0.764 151 G HN 0.115 nan 8.290 nan 0.000 0.626 152 N N 0.559 119.180 118.700 -0.131 0.000 2.244 152 N HA -0.059 4.674 4.740 -0.012 0.000 0.183 152 N C 1.689 177.104 175.510 -0.158 0.000 1.016 152 N CA 1.392 54.169 53.050 -0.454 0.000 0.866 152 N CB -0.060 37.520 38.487 -1.511 0.000 0.980 152 N HN 0.640 nan 8.380 nan 0.000 0.430 153 D N 0.934 121.332 120.400 -0.004 0.000 2.097 153 D HA -0.084 4.549 4.640 -0.012 0.000 0.195 153 D C 1.454 177.835 176.300 0.135 0.000 0.989 153 D CA 0.830 54.952 54.000 0.204 0.000 0.827 153 D CB -0.295 40.605 40.800 0.166 0.000 0.966 153 D HN 0.212 nan 8.370 nan 0.000 0.456 154 N N 0.683 119.403 118.700 0.032 0.000 2.120 154 N HA -0.076 4.657 4.740 -0.012 0.000 0.188 154 N C 2.110 177.598 175.510 -0.037 0.000 1.024 154 N CA 0.427 53.475 53.050 -0.003 0.000 0.852 154 N CB -0.242 38.228 38.487 -0.028 0.000 1.003 154 N HN 0.302 nan 8.380 nan 0.000 0.424 155 I N 0.390 120.899 120.570 -0.101 0.000 2.394 155 I HA -0.236 3.927 4.170 -0.012 0.000 0.251 155 I C 2.426 178.506 176.117 -0.062 0.000 1.136 155 I CA 0.929 62.119 61.300 -0.182 0.000 1.425 155 I CB -0.335 37.415 38.000 -0.417 0.000 1.079 155 I HN 0.304 nan 8.210 nan 0.000 0.425 156 H N 1.641 120.686 119.070 -0.041 0.000 2.307 156 H HA -0.098 4.451 4.556 -0.012 0.000 0.303 156 H C 2.281 177.602 175.328 -0.012 0.000 1.073 156 H CA 1.514 57.560 56.048 -0.004 0.000 1.338 156 H CB 0.183 30.000 29.762 0.091 0.000 1.389 156 H HN 0.270 nan 8.280 nan 0.000 0.503 157 A N 1.295 124.057 122.820 -0.096 0.000 1.958 157 A HA -0.199 4.114 4.320 -0.012 0.000 0.221 157 A C 2.339 179.830 177.584 -0.155 0.000 1.178 157 A CA 1.798 53.748 52.037 -0.145 0.000 0.642 157 A CB -0.715 18.274 19.000 -0.018 0.000 0.816 157 A HN 0.436 nan 8.150 nan 0.000 0.453 158 L N -0.508 120.651 121.223 -0.106 0.000 2.567 158 L HA 0.116 4.449 4.340 -0.012 0.000 0.225 158 L C 1.704 178.542 176.870 -0.053 0.000 1.119 158 L CA 2.059 56.864 54.840 -0.058 0.000 0.871 158 L CB -0.066 41.980 42.059 -0.022 0.000 1.036 158 L HN 0.522 nan 8.230 nan 0.000 0.459 159 T N -5.763 108.726 114.554 -0.110 0.000 3.170 159 T HA 0.392 4.735 4.350 -0.012 0.000 0.288 159 T C 1.375 175.994 174.700 -0.134 0.000 0.992 159 T CA 0.304 62.356 62.100 -0.081 0.000 0.909 159 T CB 0.203 69.022 68.868 -0.082 0.000 1.133 159 T HN 0.051 nan 8.240 nan 0.000 0.530 160 A N 1.519 124.210 122.820 -0.214 0.000 1.874 160 A HA 0.272 4.585 4.320 -0.012 0.000 0.214 160 A C 1.226 178.748 177.584 -0.102 0.000 1.189 160 A CA 0.564 52.479 52.037 -0.203 0.000 0.615 160 A CB -0.183 18.613 19.000 -0.340 0.000 0.830 160 A HN 0.558 nan 8.150 nan 0.000 0.443 161 Q N -1.738 118.010 119.800 -0.087 0.000 2.214 161 Q HA 0.478 4.811 4.340 -0.012 0.000 0.251 161 Q C 0.655 176.635 176.000 -0.034 0.000 0.936 161 Q CA 0.172 55.945 55.803 -0.050 0.000 0.894 161 Q CB 1.473 30.186 28.738 -0.043 0.000 1.252 161 Q HN 0.819 nan 8.270 nan 0.000 0.448 162 G N 0.819 109.605 108.800 -0.023 0.000 2.601 162 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.261 162 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.261 162 G C -0.680 174.215 174.900 -0.007 0.000 1.289 162 G CA -0.241 44.849 45.100 -0.016 0.000 0.920 162 G HN 0.559 nan 8.290 nan 0.000 0.571 163 T N 1.024 115.579 114.554 0.001 0.000 2.930 163 T HA 0.608 4.951 4.350 -0.012 0.000 0.313 163 T C -0.029 174.695 174.700 0.040 0.000 1.019 163 T CA 0.188 62.302 62.100 0.022 0.000 1.004 163 T CB 1.304 70.189 68.868 0.027 0.000 0.987 163 T HN 0.740 nan 8.240 nan 0.000 0.456 164 S N 3.272 119.017 115.700 0.075 0.000 2.554 164 S HA 0.370 4.833 4.470 -0.012 0.000 0.278 164 S C 0.060 174.785 174.600 0.210 0.000 1.242 164 S CA -0.862 57.414 58.200 0.127 0.000 1.051 164 S CB 0.655 63.955 63.200 0.166 0.000 0.986 164 S HN 0.807 nan 8.310 nan 0.000 0.502 165 E N 2.577 122.913 120.200 0.225 0.000 2.158 165 E HA 0.486 4.829 4.350 -0.012 0.000 0.271 165 E C -1.045 175.799 176.600 0.407 0.000 0.911 165 E CA -0.896 55.685 56.400 0.302 0.000 0.767 165 E CB 1.030 30.878 29.700 0.247 0.000 1.120 165 E HN 0.277 nan 8.360 nan 0.000 0.405 166 L N 3.285 124.720 121.223 0.354 0.000 2.397 166 L HA 0.329 4.662 4.340 -0.012 0.000 0.271 166 L C -0.115 176.904 176.870 0.248 0.000 1.148 166 L CA 0.379 55.341 54.840 0.204 0.000 0.825 166 L CB 0.631 42.718 42.059 0.047 0.000 1.117 166 L HN 0.772 nan 8.230 nan 0.000 0.456 167 R N 2.072 122.578 120.500 0.010 0.000 2.584 167 R HA 0.601 4.934 4.340 -0.012 0.000 0.276 167 R C -1.676 174.477 176.300 -0.246 0.000 1.046 167 R CA -0.464 55.534 56.100 -0.171 0.000 0.906 167 R CB 1.690 31.604 30.300 -0.643 0.000 1.215 167 R HN 0.654 nan 8.270 nan 0.000 0.449 168 T N 2.662 117.127 114.554 -0.149 0.000 2.824 168 T HA 0.369 4.712 4.350 -0.012 0.000 0.282 168 T C -1.337 173.207 174.700 -0.260 0.000 0.993 168 T CA -0.715 61.256 62.100 -0.215 0.000 0.967 168 T CB 1.369 70.118 68.868 -0.199 0.000 0.960 168 T HN 0.456 nan 8.240 nan 0.000 0.441 169 D N 2.975 123.198 120.400 -0.295 0.000 2.391 169 D HA 0.473 5.107 4.640 -0.012 0.000 0.245 169 D C -0.656 175.448 176.300 -0.327 0.000 1.069 169 D CA -0.327 53.513 54.000 -0.267 0.000 0.831 169 D CB 2.065 42.720 40.800 -0.242 0.000 1.204 169 D HN 0.330 nan 8.370 nan 0.000 0.503 170 L N 1.556 122.550 121.223 -0.382 0.000 2.385 170 L HA 0.570 4.903 4.340 -0.012 0.000 0.273 170 L C -0.569 176.085 176.870 -0.360 0.000 0.990 170 L CA -1.079 53.422 54.840 -0.566 0.000 0.821 170 L CB 2.303 43.706 42.059 -1.094 0.000 1.279 170 L HN -0.039 nan 8.230 nan 0.000 0.412 171 V N 1.066 120.826 119.914 -0.256 0.000 2.540 171 V HA 0.304 4.417 4.120 -0.012 0.000 0.302 171 V C -0.518 175.613 176.094 0.062 0.000 1.035 171 V CA -0.743 61.418 62.300 -0.231 0.000 0.873 171 V CB 2.027 33.595 31.823 -0.424 0.000 0.992 171 V HN 0.862 nan 8.190 nan 0.000 0.428 172 D N 2.414 122.878 120.400 0.106 0.000 2.478 172 D HA 0.275 4.908 4.640 -0.012 0.000 0.269 172 D C 0.660 176.999 176.300 0.064 0.000 1.232 172 D CA -0.382 53.749 54.000 0.218 0.000 1.059 172 D CB 0.651 41.496 40.800 0.075 0.000 1.104 172 D HN 0.229 nan 8.370 nan 0.000 0.566 173 F N -0.699 119.366 119.950 0.192 0.000 2.367 173 F HA 0.075 4.595 4.527 -0.012 0.000 0.298 173 F C 1.985 177.823 175.800 0.064 0.000 1.094 173 F CA 0.694 58.755 58.000 0.103 0.000 1.409 173 F CB -0.204 38.845 39.000 0.082 0.000 1.064 173 F HN 0.373 nan 8.300 nan 0.000 0.528 174 E N -0.155 120.173 120.200 0.214 0.000 2.512 174 E HA -0.090 4.253 4.350 -0.012 0.000 0.195 174 E C -0.545 176.081 176.600 0.043 0.000 1.083 174 E CA 0.424 56.888 56.400 0.107 0.000 0.873 174 E CB -0.277 29.470 29.700 0.078 0.000 0.897 174 E HN 0.232 nan 8.360 nan 0.000 0.514 175 D N 1.613 121.999 120.400 -0.024 0.000 2.760 175 D HA -0.140 4.493 4.640 -0.012 0.000 0.244 175 D C -0.837 175.373 176.300 -0.150 0.000 1.123 175 D CA 0.569 54.476 54.000 -0.155 0.000 0.719 175 D CB -1.534 39.244 40.800 -0.038 0.000 1.045 175 D HN 0.313 nan 8.370 nan 0.000 0.426 176 N N 0.581 119.194 118.700 -0.145 0.000 2.424 176 N HA 0.189 4.922 4.740 -0.012 0.000 0.271 176 N C -0.053 175.415 175.510 -0.069 0.000 0.985 176 N CA -0.314 52.723 53.050 -0.021 0.000 0.921 176 N CB 0.728 39.219 38.487 0.008 0.000 1.149 176 N HN 0.119 nan 8.380 nan 0.000 0.492 177 Y N 1.247 121.544 120.300 -0.005 0.000 2.955 177 Y HA 0.108 4.651 4.550 -0.012 0.000 0.386 177 Y C 1.084 176.975 175.900 -0.014 0.000 1.069 177 Y CA -0.362 57.719 58.100 -0.031 0.000 1.764 177 Y CB -0.085 38.344 38.460 -0.051 0.000 1.646 177 Y HN 0.349 nan 8.280 nan 0.000 0.486 178 Q N 1.092 120.934 119.800 0.070 0.000 2.540 178 Q HA 0.255 4.589 4.340 -0.012 0.000 0.256 178 Q C -0.546 175.481 176.000 0.045 0.000 1.084 178 Q CA 0.343 56.177 55.803 0.051 0.000 0.956 178 Q CB 0.650 29.358 28.738 -0.049 0.000 1.303 178 Q HN 0.544 nan 8.270 nan 0.000 0.509 179 F N -2.036 117.782 119.950 -0.220 0.000 2.741 179 F HA 0.823 5.343 4.527 -0.012 0.000 0.313 179 F C -1.976 173.700 175.800 -0.205 0.000 1.153 179 F CA -1.092 56.743 58.000 -0.275 0.000 0.931 179 F CB 1.013 39.878 39.000 -0.225 0.000 1.335 179 F HN 0.509 nan 8.300 nan 0.000 0.460 180 A N 2.200 124.816 122.820 -0.340 0.000 2.547 180 A HA 0.727 5.040 4.320 -0.012 0.000 0.297 180 A C -1.839 175.693 177.584 -0.087 0.000 1.056 180 A CA -0.818 51.103 52.037 -0.193 0.000 0.688 180 A CB 2.025 21.087 19.000 0.102 0.000 1.282 180 A HN 1.013 nan 8.150 nan 0.000 0.400 181 K N 1.482 121.686 120.400 -0.326 0.000 2.468 181 K HA 0.698 5.012 4.320 -0.012 0.000 0.252 181 K C -2.101 174.268 176.600 -0.385 0.000 0.932 181 K CA -0.446 55.732 56.287 -0.181 0.000 0.794 181 K CB 1.407 33.866 32.500 -0.068 0.000 1.241 181 K HN 0.659 nan 8.250 nan 0.000 0.428 182 Y N 1.519 121.901 120.300 0.137 0.000 2.499 182 Y HA 0.376 4.919 4.550 -0.012 0.000 0.347 182 Y C 1.241 177.235 175.900 0.156 0.000 0.987 182 Y CA -1.003 57.198 58.100 0.168 0.000 1.044 182 Y CB 1.829 40.430 38.460 0.236 0.000 1.245 182 Y HN 0.571 nan 8.280 nan 0.000 0.461 183 R N 0.843 121.510 120.500 0.278 0.000 2.081 183 R HA -0.059 4.274 4.340 -0.012 0.000 0.235 183 R C -0.207 176.215 176.300 0.204 0.000 1.131 183 R CA 1.572 57.786 56.100 0.189 0.000 0.960 183 R CB 0.035 30.423 30.300 0.147 0.000 0.856 183 R HN 0.759 nan 8.270 nan 0.000 0.436 184 S N -1.924 113.923 115.700 0.244 0.000 2.556 184 S HA 0.534 4.997 4.470 -0.012 0.000 0.271 184 S C -1.140 173.629 174.600 0.282 0.000 1.135 184 S CA -0.997 57.332 58.200 0.215 0.000 0.858 184 S CB 2.046 65.323 63.200 0.128 0.000 1.114 184 S HN 0.188 nan 8.310 nan 0.000 0.468 185 F N 1.023 121.009 119.950 0.060 0.000 2.651 185 F HA 0.736 5.256 4.527 -0.012 0.000 0.329 185 F C -1.264 174.526 175.800 -0.016 0.000 1.186 185 F CA -0.316 57.691 58.000 0.011 0.000 1.046 185 F CB 1.388 40.431 39.000 0.070 0.000 1.296 185 F HN 0.950 nan 8.300 nan 0.000 0.497 186 K N 5.881 125.852 120.400 -0.715 0.000 2.501 186 K HA 0.720 5.034 4.320 -0.012 0.000 0.252 186 K C -1.911 174.303 176.600 -0.643 0.000 0.934 186 K CA -0.912 55.043 56.287 -0.554 0.000 0.797 186 K CB 2.276 34.637 32.500 -0.232 0.000 1.270 186 K HN 0.622 nan 8.250 nan 0.000 0.431 187 V N 1.375 121.029 119.914 -0.432 0.000 2.495 187 V HA 0.868 4.981 4.120 -0.012 0.000 0.298 187 V C 0.066 176.212 176.094 0.087 0.000 1.031 187 V CA -0.516 61.678 62.300 -0.176 0.000 0.871 187 V CB 1.073 32.871 31.823 -0.042 0.000 0.988 187 V HN 0.933 nan 8.190 nan 0.000 0.432 188 A N 4.197 127.029 122.820 0.020 0.000 2.325 188 A HA 0.507 4.820 4.320 -0.012 0.000 0.260 188 A C 0.389 177.746 177.584 -0.378 0.000 1.133 188 A CA 0.382 52.389 52.037 -0.050 0.000 0.801 188 A CB -0.086 18.867 19.000 -0.078 0.000 1.092 188 A HN 1.256 nan 8.150 nan 0.000 0.504 189 D N -1.377 118.598 120.400 -0.709 0.000 2.451 189 D HA 0.079 4.712 4.640 -0.012 0.000 0.259 189 D C 0.803 176.628 176.300 -0.792 0.000 1.201 189 D CA -0.005 53.435 54.000 -0.933 0.000 1.028 189 D CB 0.182 40.538 40.800 -0.740 0.000 1.095 189 D HN 0.645 nan 8.370 nan 0.000 0.539 190 E N -0.542 119.135 120.200 -0.872 0.000 2.118 190 E HA -0.246 4.097 4.350 -0.012 0.000 0.195 190 E C 1.990 178.442 176.600 -0.246 0.000 0.992 190 E CA 1.318 57.298 56.400 -0.700 0.000 0.804 190 E CB -0.303 29.262 29.700 -0.225 0.000 0.741 190 E HN 0.551 nan 8.360 nan 0.000 0.458 191 A N 0.982 123.687 122.820 -0.190 0.000 1.917 191 A HA -0.235 4.078 4.320 -0.012 0.000 0.219 191 A C 1.829 179.364 177.584 -0.082 0.000 1.182 191 A CA 1.720 53.699 52.037 -0.097 0.000 0.633 191 A CB -0.353 18.598 19.000 -0.081 0.000 0.819 191 A HN 0.335 nan 8.150 nan 0.000 0.448 192 E N -1.088 119.041 120.200 -0.118 0.000 2.405 192 E HA 0.237 4.580 4.350 -0.012 0.000 0.214 192 E C -0.468 176.137 176.600 0.008 0.000 1.101 192 E CA -0.311 56.058 56.400 -0.051 0.000 1.254 192 E CB -0.172 29.498 29.700 -0.050 0.000 1.240 192 E HN 0.217 nan 8.360 nan 0.000 0.439 193 K N -0.189 120.236 120.400 0.042 0.000 3.016 193 K HA -0.262 4.051 4.320 -0.012 0.000 0.262 193 K C -0.856 176.020 176.600 0.460 0.000 1.043 193 K CA 0.850 57.323 56.287 0.310 0.000 0.761 193 K CB -2.434 30.244 32.500 0.297 0.000 1.230 193 K HN 0.589 nan 8.250 nan 0.000 0.485 194 Y N -2.956 117.487 120.300 0.238 0.000 3.491 194 Y HA -0.342 4.201 4.550 -0.012 0.000 0.215 194 Y C 0.725 176.781 175.900 0.260 0.000 1.219 194 Y CA 0.572 58.769 58.100 0.161 0.000 1.485 194 Y CB -2.146 36.346 38.460 0.055 0.000 1.450 194 Y HN 0.462 nan 8.280 nan 0.000 0.603 195 N N 1.123 119.970 118.700 0.245 0.000 2.225 195 N HA 0.095 4.828 4.740 -0.012 0.000 0.257 195 N C -0.329 175.149 175.510 -0.054 0.000 1.252 195 N CA 0.011 53.153 53.050 0.152 0.000 0.833 195 N CB 0.360 38.879 38.487 0.053 0.000 1.068 195 N HN 0.361 nan 8.380 nan 0.000 0.468 196 L N 4.636 125.672 121.223 -0.311 0.000 2.281 196 L HA 0.402 4.735 4.340 -0.012 0.000 0.285 196 L C -1.109 175.525 176.870 -0.394 0.000 1.074 196 L CA -0.346 54.082 54.840 -0.686 0.000 0.817 196 L CB 0.759 41.980 42.059 -1.397 0.000 1.168 196 L HN 0.331 nan 8.230 nan 0.000 0.434 197 V N 6.992 126.687 119.914 -0.366 0.000 2.349 197 V HA 0.480 4.593 4.120 -0.012 0.000 0.284 197 V C -0.389 175.582 176.094 -0.205 0.000 1.014 197 V CA -0.495 61.671 62.300 -0.223 0.000 0.826 197 V CB 1.119 32.846 31.823 -0.160 0.000 1.009 197 V HN 0.710 nan 8.190 nan 0.000 0.431 198 L N 4.181 125.326 121.223 -0.130 0.000 2.381 198 L HA 0.994 5.327 4.340 -0.012 0.000 0.268 198 L C 0.525 177.420 176.870 0.042 0.000 0.997 198 L CA 0.197 55.007 54.840 -0.050 0.000 0.818 198 L CB 2.096 44.080 42.059 -0.125 0.000 1.310 198 L HN 0.633 nan 8.230 nan 0.000 0.416 199 G N 1.968 110.846 108.800 0.130 0.000 2.531 199 G HA2 0.635 4.588 3.960 -0.012 0.000 0.281 199 G HA3 0.635 4.588 3.960 -0.012 0.000 0.281 199 G C -0.667 174.413 174.900 0.300 0.000 1.382 199 G CA -0.382 44.824 45.100 0.177 0.000 1.045 199 G HN 0.961 nan 8.290 nan 0.000 0.533 200 A N -0.948 122.029 122.820 0.261 0.000 2.445 200 A HA 0.435 4.748 4.320 -0.012 0.000 0.242 200 A C -0.087 177.712 177.584 0.359 0.000 1.075 200 A CA -0.387 51.826 52.037 0.292 0.000 0.777 200 A CB -0.055 19.055 19.000 0.183 0.000 1.013 200 A HN 0.662 nan 8.150 nan 0.000 0.493 201 F N 2.727 122.756 119.950 0.132 0.000 2.629 201 F HA 0.170 4.689 4.527 -0.012 0.000 0.377 201 F C 1.128 176.867 175.800 -0.101 0.000 1.101 201 F CA 0.459 58.355 58.000 -0.173 0.000 1.301 201 F CB 0.513 39.449 39.000 -0.106 0.000 1.062 201 F HN 0.256 nan 8.300 nan 0.000 0.583 202 V N 3.595 123.131 119.914 -0.629 0.000 2.484 202 V HA 0.112 4.225 4.120 -0.012 0.000 0.236 202 V C 0.221 175.899 176.094 -0.694 0.000 1.062 202 V CA 1.286 63.321 62.300 -0.442 0.000 1.081 202 V CB -0.377 31.299 31.823 -0.245 0.000 0.751 202 V HN 0.842 nan 8.190 nan 0.000 0.484 203 E N -1.029 118.523 120.200 -1.080 0.000 2.449 203 E HA 0.571 4.914 4.350 -0.012 0.000 0.278 203 E C -0.637 175.243 176.600 -1.200 0.000 1.059 203 E CA -0.352 55.478 56.400 -0.950 0.000 0.854 203 E CB 1.843 31.343 29.700 -0.333 0.000 1.465 203 E HN 0.581 nan 8.360 nan 0.000 0.462 204 G N -0.062 108.296 108.800 -0.737 0.000 2.397 204 G HA2 0.104 4.057 3.960 -0.012 0.000 0.453 204 G HA3 0.104 4.057 3.960 -0.012 0.000 0.453 204 G C 0.160 174.829 174.900 -0.386 0.000 1.579 204 G CA -0.121 44.286 45.100 -1.156 0.000 0.906 204 G HN 0.884 nan 8.290 nan 0.000 0.675 205 S N 0.035 115.490 115.700 -0.409 0.000 2.507 205 S HA 0.196 4.659 4.470 -0.012 0.000 0.235 205 S C 2.213 176.764 174.600 -0.082 0.000 0.988 205 S CA 1.662 59.800 58.200 -0.104 0.000 0.944 205 S CB 0.286 63.492 63.200 0.010 0.000 0.762 205 S HN 1.998 nan 8.310 nan 0.000 0.526 206 A N 1.246 123.964 122.820 -0.171 0.000 2.238 206 A HA 0.565 4.878 4.320 -0.012 0.000 0.208 206 A C 1.412 179.044 177.584 0.081 0.000 1.177 206 A CA 0.356 52.289 52.037 -0.173 0.000 0.804 206 A CB -1.258 17.373 19.000 -0.615 0.000 0.823 206 A HN 1.377 nan 8.150 nan 0.000 0.482 207 G N -0.390 108.426 108.800 0.027 0.000 2.877 207 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.279 207 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.279 207 G C -0.557 174.199 174.900 -0.240 0.000 1.431 207 G CA 0.021 45.042 45.100 -0.131 0.000 0.883 207 G HN 0.384 nan 8.290 nan 0.000 0.547 208 D N 0.059 120.119 120.400 -0.568 0.000 2.456 208 D HA 0.534 5.167 4.640 -0.012 0.000 0.219 208 D C 0.759 177.008 176.300 -0.085 0.000 1.126 208 D CA 0.032 53.817 54.000 -0.358 0.000 0.890 208 D CB 0.187 40.648 40.800 -0.566 0.000 1.025 208 D HN 0.274 nan 8.370 nan 0.000 0.511 209 S N 3.116 118.708 115.700 -0.181 0.000 2.562 209 S HA 0.162 4.625 4.470 -0.012 0.000 0.246 209 S C 0.950 175.241 174.600 -0.516 0.000 1.056 209 S CA -0.360 57.395 58.200 -0.743 0.000 1.042 209 S CB 0.441 62.563 63.200 -1.797 0.000 0.822 209 S HN 0.494 nan 8.310 nan 0.000 0.465 210 L N -0.330 120.884 121.223 -0.015 0.000 2.885 210 L HA 0.246 4.579 4.340 -0.012 0.000 0.251 210 L C 2.005 179.011 176.870 0.226 0.000 1.071 210 L CA 0.755 55.698 54.840 0.172 0.000 0.956 210 L CB -0.288 41.855 42.059 0.140 0.000 1.483 210 L HN 0.121 nan 8.230 nan 0.000 0.525 211 T N 0.141 114.829 114.554 0.224 0.000 2.653 211 T HA -0.291 4.053 4.350 -0.012 0.000 0.268 211 T C 1.580 176.401 174.700 0.202 0.000 1.035 211 T CA 2.442 64.659 62.100 0.195 0.000 1.154 211 T CB -0.513 68.492 68.868 0.228 0.000 0.862 211 T HN 0.352 nan 8.240 nan 0.000 0.441 212 F N 1.530 121.532 119.950 0.086 0.000 2.135 212 F HA -0.285 4.234 4.527 -0.012 0.000 0.300 212 F C 2.187 177.983 175.800 -0.006 0.000 1.074 212 F CA 1.777 59.796 58.000 0.031 0.000 1.262 212 F CB -0.301 38.706 39.000 0.012 0.000 1.013 212 F HN 0.429 nan 8.300 nan 0.000 0.489 213 H N -0.999 118.153 119.070 0.138 0.000 2.551 213 H HA 0.068 4.618 4.556 -0.011 0.000 0.271 213 H C 0.691 175.996 175.328 -0.037 0.000 0.984 213 H CA -0.007 56.104 56.048 0.105 0.000 1.164 213 H CB -0.492 29.482 29.762 0.353 0.000 1.437 213 H HN 0.303 nan 8.280 nan 0.000 0.550 214 N N 1.783 120.485 118.700 0.004 0.000 2.395 214 N HA -0.154 4.579 4.740 -0.012 0.000 0.246 214 N C 0.394 175.855 175.510 -0.081 0.000 1.246 214 N CA 0.383 53.380 53.050 -0.089 0.000 0.879 214 N CB 0.480 38.935 38.487 -0.054 0.000 1.098 214 N HN 0.179 nan 8.380 nan 0.000 0.444 215 N N 0.301 118.940 118.700 -0.101 0.000 2.828 215 N HA -0.227 4.506 4.740 -0.012 0.000 0.248 215 N C -1.168 174.335 175.510 -0.011 0.000 1.044 215 N CA 0.946 53.962 53.050 -0.056 0.000 0.851 215 N CB -0.819 37.643 38.487 -0.042 0.000 1.136 215 N HN 0.697 nan 8.380 nan 0.000 0.572 216 Q N 0.016 119.826 119.800 0.016 0.000 2.235 216 Q HA 0.619 4.952 4.340 -0.012 0.000 0.256 216 Q C -0.239 175.915 176.000 0.257 0.000 0.951 216 Q CA -0.336 55.546 55.803 0.131 0.000 0.890 216 Q CB 1.358 30.214 28.738 0.197 0.000 1.279 216 Q HN 0.224 nan 8.270 nan 0.000 0.444 217 S N 1.546 117.418 115.700 0.287 0.000 2.617 217 S HA 0.347 4.811 4.470 -0.012 0.000 0.259 217 S C -0.551 174.392 174.600 0.571 0.000 1.301 217 S CA -0.396 58.041 58.200 0.394 0.000 0.984 217 S CB 0.184 63.551 63.200 0.278 0.000 0.954 217 S HN 0.539 nan 8.310 nan 0.000 0.572 218 F N 1.134 121.359 119.950 0.458 0.000 2.379 218 F HA 0.513 5.033 4.527 -0.011 0.000 0.332 218 F C 0.230 176.275 175.800 0.409 0.000 1.096 218 F CA -0.078 58.080 58.000 0.263 0.000 1.105 218 F CB 1.004 40.087 39.000 0.138 0.000 1.189 218 F HN 0.366 nan 8.300 nan 0.000 0.515 219 S N 1.824 117.270 115.700 -0.423 0.000 2.548 219 S HA 0.548 5.011 4.470 -0.012 0.000 0.276 219 S C -0.599 173.848 174.600 -0.255 0.000 1.129 219 S CA -0.774 57.384 58.200 -0.070 0.000 0.931 219 S CB 1.755 65.011 63.200 0.094 0.000 1.068 219 S HN 0.810 nan 8.310 nan 0.000 0.480 220 T N -1.009 113.596 114.554 0.084 0.000 2.905 220 T HA 0.460 4.803 4.350 -0.012 0.000 0.283 220 T C 1.195 175.937 174.700 0.070 0.000 1.031 220 T CA -0.975 61.157 62.100 0.053 0.000 1.002 220 T CB 0.958 69.955 68.868 0.214 0.000 1.200 220 T HN 0.600 nan 8.240 nan 0.000 0.560 221 K N 0.505 120.917 120.400 0.019 0.000 2.211 221 K HA -0.154 4.159 4.320 -0.012 0.000 0.204 221 K C 1.044 177.645 176.600 0.001 0.000 1.047 221 K CA 1.964 58.253 56.287 0.004 0.000 0.935 221 K CB -0.430 31.966 32.500 -0.174 0.000 0.728 221 K HN 0.811 nan 8.250 nan 0.000 0.452 222 D N -0.245 120.163 120.400 0.013 0.000 2.363 222 D HA -0.013 4.620 4.640 -0.012 0.000 0.214 222 D C -0.199 176.105 176.300 0.007 0.000 1.093 222 D CA -0.115 53.893 54.000 0.014 0.000 0.837 222 D CB 0.363 41.178 40.800 0.025 0.000 0.948 222 D HN 0.169 nan 8.370 nan 0.000 0.507 223 Q N 1.045 120.857 119.800 0.021 0.000 2.295 223 Q HA 0.110 4.443 4.340 -0.012 0.000 0.259 223 Q C -1.671 174.315 176.000 -0.025 0.000 0.966 223 Q CA -0.358 55.403 55.803 -0.069 0.000 0.763 223 Q CB 2.058 30.648 28.738 -0.245 0.000 1.283 223 Q HN 0.078 nan 8.270 nan 0.000 0.445 224 D N 2.840 123.220 120.400 -0.034 0.000 2.557 224 D HA 0.126 4.759 4.640 -0.012 0.000 0.236 224 D C -0.294 176.011 176.300 0.009 0.000 1.154 224 D CA -0.123 53.881 54.000 0.006 0.000 0.985 224 D CB 0.397 41.198 40.800 0.003 0.000 1.010 224 D HN 0.382 nan 8.370 nan 0.000 0.516 225 N N 2.395 121.116 118.700 0.035 0.000 2.327 225 N HA 0.046 4.779 4.740 -0.012 0.000 0.231 225 N C -0.433 175.141 175.510 0.107 0.000 1.130 225 N CA -0.191 52.891 53.050 0.054 0.000 0.845 225 N CB 0.520 39.048 38.487 0.068 0.000 1.073 225 N HN 0.510 nan 8.380 nan 0.000 0.496 226 D N -1.263 119.205 120.400 0.113 0.000 2.268 226 D HA 0.191 4.824 4.640 -0.012 0.000 0.249 226 D C 1.062 177.423 176.300 0.101 0.000 1.008 226 D CA -0.695 53.394 54.000 0.148 0.000 0.939 226 D CB 1.244 42.172 40.800 0.213 0.000 1.170 226 D HN -0.141 nan 8.370 nan 0.000 0.468 227 L N -0.211 121.074 121.223 0.102 0.000 2.610 227 L HA 0.085 4.418 4.340 -0.012 0.000 0.232 227 L C 0.675 177.582 176.870 0.061 0.000 1.149 227 L CA 0.209 55.088 54.840 0.066 0.000 0.872 227 L CB -0.864 41.222 42.059 0.046 0.000 0.992 227 L HN 0.514 nan 8.230 nan 0.000 0.447 228 N N 0.216 118.961 118.700 0.074 0.000 2.476 228 N HA 0.080 4.813 4.740 -0.012 0.000 0.257 228 N C 1.024 176.556 175.510 0.036 0.000 0.970 228 N CA -0.119 52.966 53.050 0.058 0.000 0.938 228 N CB 1.310 39.843 38.487 0.076 0.000 1.144 228 N HN -0.006 nan 8.380 nan 0.000 0.500 229 T N -0.087 114.481 114.554 0.023 0.000 3.163 229 T HA 0.068 4.411 4.350 -0.012 0.000 0.260 229 T C 1.019 175.718 174.700 -0.001 0.000 1.156 229 T CA -0.376 61.730 62.100 0.010 0.000 1.072 229 T CB -0.012 68.860 68.868 0.007 0.000 0.937 229 T HN 0.395 nan 8.240 nan 0.000 0.528 230 G N 1.351 110.150 108.800 -0.002 0.000 2.353 230 G HA2 0.386 4.339 3.960 -0.012 0.000 0.284 230 G HA3 0.386 4.339 3.960 -0.012 0.000 0.284 230 G C -0.526 174.357 174.900 -0.029 0.000 1.172 230 G CA -0.917 44.171 45.100 -0.020 0.000 0.854 230 G HN 0.493 nan 8.290 nan 0.000 0.485 231 N N 1.498 120.167 118.700 -0.051 0.000 2.452 231 N HA 0.055 4.788 4.740 -0.012 0.000 0.266 231 N C 1.280 176.714 175.510 -0.126 0.000 1.209 231 N CA -0.542 52.470 53.050 -0.062 0.000 0.929 231 N CB 0.453 38.908 38.487 -0.053 0.000 1.063 231 N HN 0.327 nan 8.380 nan 0.000 0.472 232 c N 2.762 121.290 118.600 -0.119 0.000 2.544 232 c HA 0.083 4.646 4.570 -0.012 0.000 0.280 232 c C 2.673 176.500 174.090 -0.439 0.000 1.295 232 c CA 0.642 56.827 56.329 -0.241 0.000 1.702 232 c CB -1.493 40.865 42.510 -0.254 0.000 2.090 232 c HN 0.953 nan 8.230 nan 0.000 0.493 233 A N 1.107 123.739 122.820 -0.313 0.000 1.859 233 A HA -0.175 4.138 4.320 -0.012 0.000 0.217 233 A C 2.249 179.867 177.584 0.056 0.000 1.198 233 A CA 2.691 54.695 52.037 -0.055 0.000 0.629 233 A CB -1.044 18.047 19.000 0.150 0.000 0.830 233 A HN 0.371 nan 8.150 nan 0.000 0.446 234 V N -0.454 119.487 119.914 0.046 0.000 2.515 234 V HA -0.260 3.853 4.120 -0.012 0.000 0.250 234 V C 2.557 178.569 176.094 -0.137 0.000 1.058 234 V CA 2.130 64.476 62.300 0.076 0.000 1.064 234 V CB -0.714 31.152 31.823 0.071 0.000 0.675 234 V HN 0.691 nan 8.190 nan 0.000 0.461 235 M N -0.891 118.525 119.600 -0.307 0.000 2.296 235 M HA -0.045 4.428 4.480 -0.012 0.000 0.265 235 M C 0.843 176.733 176.300 -0.683 0.000 1.064 235 M CA 1.842 56.795 55.300 -0.578 0.000 1.109 235 M CB 0.161 32.239 32.600 -0.871 0.000 1.396 235 M HN 0.332 nan 8.290 nan 0.000 0.430 236 F N 0.728 120.584 119.950 -0.156 0.000 2.850 236 F HA 0.286 4.805 4.527 -0.012 0.000 0.329 236 F C -0.196 175.511 175.800 -0.154 0.000 1.182 236 F CA -1.092 56.815 58.000 -0.156 0.000 1.270 236 F CB -0.534 38.353 39.000 -0.187 0.000 0.979 236 F HN 0.032 nan 8.300 nan 0.000 0.506 237 Q N 1.080 120.792 119.800 -0.147 0.000 3.108 237 Q HA 0.195 4.528 4.340 -0.012 0.000 0.223 237 Q C 0.619 176.646 176.000 0.044 0.000 1.434 237 Q CA 1.309 56.864 55.803 -0.414 0.000 0.695 237 Q CB -0.985 27.088 28.738 -1.108 0.000 0.849 237 Q HN 0.611 nan 8.270 nan 0.000 0.406 238 G N -0.522 108.493 108.800 0.358 0.000 2.428 238 G HA2 0.762 4.715 3.960 -0.012 0.000 0.304 238 G HA3 0.762 4.715 3.960 -0.012 0.000 0.304 238 G C -1.886 173.195 174.900 0.302 0.000 1.303 238 G CA -0.375 44.928 45.100 0.340 0.000 0.825 238 G HN 0.802 nan 8.290 nan 0.000 0.484 239 A N -0.779 122.036 122.820 -0.008 0.000 2.422 239 A HA 0.883 5.196 4.320 -0.012 0.000 0.302 239 A C -1.384 175.782 177.584 -0.695 0.000 1.041 239 A CA -0.431 51.312 52.037 -0.490 0.000 0.708 239 A CB 1.445 19.818 19.000 -1.045 0.000 1.257 239 A HN 1.326 nan 8.150 nan 0.000 0.414 240 W N 2.197 122.500 121.300 -1.662 0.000 3.173 240 W HA 0.246 4.899 4.660 -0.012 0.000 0.313 240 W C -1.176 174.657 176.519 -1.143 0.000 1.228 240 W CA -0.816 55.634 57.345 -1.490 0.000 1.185 240 W CB 0.799 29.317 29.460 -1.570 0.000 1.390 240 W HN 0.811 nan 8.180 nan 0.000 0.568 241 W N 3.933 125.040 121.300 -0.322 0.000 1.216 241 W HA 0.026 4.679 4.660 -0.011 0.000 0.512 241 W C -0.347 176.353 176.519 0.301 0.000 0.575 241 W CA -0.127 57.236 57.345 0.030 0.000 2.574 241 W CB -1.484 28.014 29.460 0.063 0.000 1.070 241 W HN 0.049 nan 8.180 nan 0.000 0.266 242 Y N 1.703 122.252 120.300 0.415 0.000 2.712 242 Y HA -0.111 4.432 4.550 -0.012 0.000 0.333 242 Y C 1.527 177.624 175.900 0.327 0.000 1.225 242 Y CA 0.676 59.054 58.100 0.463 0.000 1.499 242 Y CB 0.617 39.249 38.460 0.287 0.000 1.288 242 Y HN 0.150 nan 8.280 nan 0.000 0.575 243 K N 1.385 122.059 120.400 0.456 0.000 2.409 243 K HA 0.109 4.422 4.320 -0.012 0.000 0.237 243 K C 0.352 177.058 176.600 0.178 0.000 1.083 243 K CA 0.574 56.965 56.287 0.174 0.000 0.914 243 K CB 0.353 32.769 32.500 -0.140 0.000 1.300 243 K HN 0.578 nan 8.250 nan 0.000 0.454 244 N N -0.538 118.287 118.700 0.207 0.000 2.471 244 N HA 0.154 4.887 4.740 -0.012 0.000 0.264 244 N C -0.875 174.781 175.510 0.243 0.000 1.493 244 N CA -0.224 52.941 53.050 0.192 0.000 0.932 244 N CB 0.023 38.582 38.487 0.119 0.000 1.405 244 N HN 0.345 nan 8.380 nan 0.000 0.505 245 c N -0.868 117.913 118.600 0.302 0.000 2.508 245 c HA 0.368 4.931 4.570 -0.012 0.000 0.407 245 c C 0.394 174.835 174.090 0.586 0.000 1.494 245 c CA -0.067 56.505 56.329 0.404 0.000 2.531 245 c CB -0.303 42.465 42.510 0.430 0.000 2.480 245 c HN 0.625 nan 8.230 nan 0.000 0.614 246 H N -0.039 119.246 119.070 0.358 0.000 2.928 246 H HA 0.430 4.979 4.556 -0.011 0.000 0.371 246 H C -0.419 175.079 175.328 0.282 0.000 1.186 246 H CA 0.295 56.653 56.048 0.516 0.000 1.134 246 H CB 1.336 31.371 29.762 0.456 0.000 1.824 246 H HN 0.197 nan 8.280 nan 0.000 0.554 247 T N -1.113 113.703 114.554 0.436 0.000 3.004 247 T HA 0.237 4.580 4.350 -0.012 0.000 0.266 247 T C 0.035 174.694 174.700 -0.069 0.000 0.986 247 T CA 0.298 62.371 62.100 -0.045 0.000 0.902 247 T CB -0.265 68.372 68.868 -0.385 0.000 1.118 247 T HN 0.687 nan 8.240 nan 0.000 0.522 248 S N 0.850 116.604 115.700 0.090 0.000 2.546 248 S HA 0.719 5.182 4.470 -0.012 0.000 0.274 248 S C -1.059 173.087 174.600 -0.756 0.000 1.121 248 S CA -0.814 57.228 58.200 -0.263 0.000 0.887 248 S CB 1.884 64.850 63.200 -0.390 0.000 1.094 248 S HN 0.069 nan 8.310 nan 0.000 0.474 249 N N 1.001 119.177 118.700 -0.874 0.000 2.636 249 N HA 0.260 4.993 4.740 -0.012 0.000 0.287 249 N C -0.153 174.823 175.510 -0.890 0.000 1.817 249 N CA -0.278 52.045 53.050 -1.212 0.000 0.842 249 N CB 0.089 37.994 38.487 -0.969 0.000 1.353 249 N HN 0.483 nan 8.380 nan 0.000 0.500 250 L N 0.160 120.710 121.223 -1.123 0.000 2.456 250 L HA 0.151 4.484 4.340 -0.012 0.000 0.224 250 L C 0.897 177.669 176.870 -0.163 0.000 1.148 250 L CA 1.032 55.666 54.840 -0.342 0.000 0.825 250 L CB -0.444 41.655 42.059 0.066 0.000 0.937 250 L HN 0.320 nan 8.230 nan 0.000 0.450 251 N N -0.499 118.102 118.700 -0.165 0.000 2.276 251 N HA 0.125 4.858 4.740 -0.012 0.000 0.212 251 N C 0.889 176.428 175.510 0.048 0.000 1.127 251 N CA 0.340 53.422 53.050 0.054 0.000 0.834 251 N CB 0.307 38.989 38.487 0.324 0.000 1.014 251 N HN 0.219 nan 8.380 nan 0.000 0.491 252 G N 0.018 108.767 108.800 -0.085 0.000 2.553 252 G HA2 0.204 4.158 3.960 -0.012 0.000 0.278 252 G HA3 0.204 4.158 3.960 -0.012 0.000 0.278 252 G C 0.224 175.127 174.900 0.005 0.000 1.349 252 G CA -0.526 44.550 45.100 -0.041 0.000 1.037 252 G HN 0.099 nan 8.290 nan 0.000 0.508 253 R N -1.062 119.420 120.500 -0.029 0.000 2.490 253 R HA 0.047 4.380 4.340 -0.012 0.000 0.280 253 R C -0.910 175.393 176.300 0.005 0.000 1.077 253 R CA -0.346 55.760 56.100 0.010 0.000 1.065 253 R CB 0.845 31.115 30.300 -0.050 0.000 1.003 253 R HN 0.518 nan 8.270 nan 0.000 0.470 254 Y N 3.803 124.094 120.300 -0.015 0.000 2.517 254 Y HA 0.004 4.548 4.550 -0.010 0.000 0.341 254 Y C 0.961 176.842 175.900 -0.031 0.000 1.247 254 Y CA 0.237 58.338 58.100 0.002 0.000 1.774 254 Y CB -0.221 38.273 38.460 0.056 0.000 1.641 254 Y HN 0.525 nan 8.280 nan 0.000 0.457 255 L N 3.302 124.395 121.223 -0.217 0.000 2.558 255 L HA 0.115 4.448 4.340 -0.012 0.000 0.225 255 L C 0.713 177.419 176.870 -0.272 0.000 1.128 255 L CA 0.187 54.887 54.840 -0.233 0.000 0.868 255 L CB -0.178 41.625 42.059 -0.426 0.000 1.006 255 L HN 0.501 nan 8.230 nan 0.000 0.454 256 R N 0.615 120.874 120.500 -0.402 0.000 3.055 256 R HA -0.126 4.207 4.340 -0.012 0.000 0.265 256 R C 0.576 176.210 176.300 -1.111 0.000 0.947 256 R CA 0.154 55.833 56.100 -0.701 0.000 0.652 256 R CB -1.710 28.363 30.300 -0.378 0.000 1.367 256 R HN 0.613 nan 8.270 nan 0.000 0.441 257 G N -0.499 107.608 108.800 -1.154 0.000 2.503 257 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.235 257 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.235 257 G C -0.268 174.040 174.900 -0.987 0.000 1.179 257 G CA -0.179 44.107 45.100 -1.357 0.000 0.944 257 G HN 0.359 nan 8.290 nan 0.000 0.580 258 T N 1.919 116.119 114.554 -0.589 0.000 2.851 258 T HA 0.568 4.911 4.350 -0.012 0.000 0.298 258 T C 0.104 174.696 174.700 -0.180 0.000 0.977 258 T CA 1.130 63.058 62.100 -0.286 0.000 1.126 258 T CB 0.573 69.384 68.868 -0.095 0.000 0.916 258 T HN 1.064 nan 8.240 nan 0.000 0.529 259 H N -0.700 118.285 119.070 -0.143 0.000 2.717 259 H HA 0.660 5.210 4.556 -0.011 0.000 0.366 259 H C 1.066 176.379 175.328 -0.025 0.000 1.132 259 H CA -1.093 54.897 56.048 -0.096 0.000 1.180 259 H CB 1.010 30.707 29.762 -0.109 0.000 1.678 259 H HN 0.479 nan 8.280 nan 0.000 0.537 260 G N 1.401 110.249 108.800 0.079 0.000 2.414 260 G HA2 -0.172 3.782 3.960 -0.012 0.000 0.215 260 G HA3 -0.172 3.782 3.960 -0.012 0.000 0.215 260 G C 0.275 175.262 174.900 0.145 0.000 1.188 260 G CA 0.420 45.560 45.100 0.067 0.000 0.783 260 G HN 0.871 nan 8.290 nan 0.000 0.537 261 S N -0.073 115.749 115.700 0.203 0.000 2.554 261 S HA 0.109 4.572 4.470 -0.012 0.000 0.290 261 S C -0.324 174.491 174.600 0.359 0.000 1.309 261 S CA -0.589 57.754 58.200 0.237 0.000 1.047 261 S CB 0.583 63.874 63.200 0.151 0.000 0.828 261 S HN 0.253 nan 8.310 nan 0.000 0.509 262 F N 3.055 123.102 119.950 0.162 0.000 2.413 262 F HA 0.498 5.018 4.527 -0.011 0.000 0.359 262 F C 1.020 176.971 175.800 0.251 0.000 1.122 262 F CA -0.381 57.712 58.000 0.155 0.000 1.160 262 F CB -0.201 38.847 39.000 0.080 0.000 1.146 262 F HN 1.135 nan 8.300 nan 0.000 0.514 263 A N 4.197 126.800 122.820 -0.362 0.000 2.816 263 A HA -0.339 3.974 4.320 -0.012 0.000 0.270 263 A C 0.943 178.498 177.584 -0.048 0.000 1.413 263 A CA 1.382 53.181 52.037 -0.397 0.000 0.866 263 A CB -2.677 15.460 19.000 -1.440 0.000 1.032 263 A HN 0.951 nan 8.150 nan 0.000 0.642 264 N N 0.015 118.779 118.700 0.106 0.000 2.273 264 N HA 0.379 5.112 4.740 -0.012 0.000 0.231 264 N C 0.506 175.940 175.510 -0.126 0.000 1.134 264 N CA 0.815 53.905 53.050 0.066 0.000 0.856 264 N CB -0.221 38.328 38.487 0.104 0.000 1.068 264 N HN 0.797 nan 8.380 nan 0.000 0.510 265 G N 0.083 108.787 108.800 -0.159 0.000 2.753 265 G HA2 0.540 4.493 3.960 -0.012 0.000 0.285 265 G HA3 0.540 4.493 3.960 -0.012 0.000 0.285 265 G C -0.278 174.560 174.900 -0.104 0.000 1.344 265 G CA -0.965 43.993 45.100 -0.237 0.000 1.050 265 G HN 0.211 nan 8.290 nan 0.000 0.532 266 I N 2.253 122.779 120.570 -0.073 0.000 2.472 266 I HA 0.075 4.239 4.170 -0.012 0.000 0.305 266 I C -0.405 175.808 176.117 0.161 0.000 1.196 266 I CA -0.171 61.128 61.300 -0.000 0.000 1.613 266 I CB -0.817 37.191 38.000 0.013 0.000 1.501 266 I HN 0.096 nan 8.210 nan 0.000 0.754 267 N N 5.227 123.990 118.700 0.105 0.000 2.361 267 N HA 0.367 5.100 4.740 -0.012 0.000 0.302 267 N C -1.336 174.334 175.510 0.267 0.000 1.074 267 N CA -0.492 52.681 53.050 0.205 0.000 0.850 267 N CB 2.573 41.156 38.487 0.161 0.000 1.228 267 N HN 0.486 nan 8.380 nan 0.000 0.491 268 W N 3.409 124.801 121.300 0.153 0.000 2.587 268 W HA 0.236 4.889 4.660 -0.012 0.000 0.324 268 W C 0.732 177.221 176.519 -0.051 0.000 1.008 268 W CA -0.572 56.822 57.345 0.081 0.000 1.265 268 W CB 1.230 30.782 29.460 0.154 0.000 1.328 268 W HN 0.630 nan 8.180 nan 0.000 0.432 269 K N 1.929 122.133 120.400 -0.326 0.000 2.032 269 K HA -0.176 4.137 4.320 -0.012 0.000 0.209 269 K C 1.706 178.168 176.600 -0.229 0.000 1.048 269 K CA 2.285 58.276 56.287 -0.493 0.000 0.927 269 K CB -0.090 31.955 32.500 -0.758 0.000 0.712 269 K HN 0.430 nan 8.250 nan 0.000 0.441 270 S N -0.832 114.806 115.700 -0.105 0.000 2.561 270 S HA 0.042 4.505 4.470 -0.012 0.000 0.225 270 S C 1.493 176.207 174.600 0.191 0.000 0.977 270 S CA 0.267 58.486 58.200 0.031 0.000 0.926 270 S CB 0.182 63.393 63.200 0.019 0.000 0.769 270 S HN 0.403 nan 8.310 nan 0.000 0.533 271 G N 2.159 111.210 108.800 0.418 0.000 2.832 271 G HA2 0.183 4.136 3.960 -0.012 0.000 0.187 271 G HA3 0.183 4.136 3.960 -0.012 0.000 0.187 271 G C 0.785 175.767 174.900 0.136 0.000 1.817 271 G CA -0.283 45.011 45.100 0.324 0.000 0.896 271 G HN 0.297 nan 8.290 nan 0.000 0.453 272 K N 1.168 121.623 120.400 0.091 0.000 2.410 272 K HA 0.326 4.639 4.320 -0.012 0.000 0.200 272 K C 0.957 177.487 176.600 -0.117 0.000 1.023 272 K CA 0.531 56.705 56.287 -0.187 0.000 1.149 272 K CB 0.082 32.202 32.500 -0.633 0.000 0.859 272 K HN 0.834 nan 8.250 nan 0.000 0.514 273 G N 0.677 109.437 108.800 -0.067 0.000 2.660 273 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.247 273 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.247 273 G C -0.099 174.717 174.900 -0.140 0.000 1.328 273 G CA -0.606 44.411 45.100 -0.138 0.000 0.884 273 G HN 0.104 nan 8.290 nan 0.000 0.531 274 Y N 1.127 121.384 120.300 -0.071 0.000 2.490 274 Y HA 0.249 4.792 4.550 -0.012 0.000 0.281 274 Y C 2.221 178.020 175.900 -0.169 0.000 1.174 274 Y CA 0.857 58.864 58.100 -0.154 0.000 1.295 274 Y CB 0.409 38.723 38.460 -0.244 0.000 1.062 274 Y HN 0.418 nan 8.280 nan 0.000 0.522 275 N N -1.243 117.410 118.700 -0.078 0.000 2.305 275 N HA 0.015 4.748 4.740 -0.012 0.000 0.248 275 N C -1.377 173.797 175.510 -0.560 0.000 1.290 275 N CA 0.123 52.900 53.050 -0.456 0.000 0.873 275 N CB 0.707 39.074 38.487 -0.199 0.000 1.261 275 N HN 0.141 nan 8.380 nan 0.000 0.504 276 Y N 0.768 120.845 120.300 -0.372 0.000 2.386 276 Y HA 0.332 4.875 4.550 -0.011 0.000 0.334 276 Y C -0.868 174.969 175.900 -0.105 0.000 1.002 276 Y CA -0.793 57.160 58.100 -0.245 0.000 1.068 276 Y CB 1.657 39.948 38.460 -0.282 0.000 1.203 276 Y HN -0.195 nan 8.280 nan 0.000 0.443 277 S N 6.181 121.706 115.700 -0.291 0.000 2.498 277 S HA 0.430 4.893 4.470 -0.012 0.000 0.324 277 S C -1.062 173.472 174.600 -0.111 0.000 1.071 277 S CA -0.371 57.753 58.200 -0.127 0.000 1.113 277 S CB -0.097 62.996 63.200 -0.178 0.000 0.976 277 S HN 0.583 nan 8.310 nan 0.000 0.462 278 Y N 3.236 123.598 120.300 0.104 0.000 2.757 278 Y HA 0.020 4.562 4.550 -0.012 0.000 0.344 278 Y C 1.800 177.644 175.900 -0.094 0.000 1.263 278 Y CA 0.513 58.683 58.100 0.116 0.000 1.493 278 Y CB 0.569 39.045 38.460 0.027 0.000 1.342 278 Y HN 0.684 nan 8.280 nan 0.000 0.627 279 K N 0.523 120.788 120.400 -0.225 0.000 2.116 279 K HA 0.092 4.405 4.320 -0.012 0.000 0.203 279 K C -0.540 175.969 176.600 -0.152 0.000 1.052 279 K CA 0.829 56.690 56.287 -0.711 0.000 0.952 279 K CB 0.235 31.902 32.500 -1.388 0.000 0.729 279 K HN 0.423 nan 8.250 nan 0.000 0.446 280 V N 0.272 120.122 119.914 -0.105 0.000 2.841 280 V HA 0.310 4.423 4.120 -0.012 0.000 0.310 280 V C -1.236 174.796 176.094 -0.103 0.000 1.090 280 V CA -0.870 61.389 62.300 -0.068 0.000 0.930 280 V CB 1.791 33.540 31.823 -0.123 0.000 1.014 280 V HN 0.202 nan 8.190 nan 0.000 0.425 281 S N 3.676 119.314 115.700 -0.104 0.000 2.572 281 S HA 0.681 5.144 4.470 -0.012 0.000 0.274 281 S C -1.410 173.081 174.600 -0.182 0.000 1.150 281 S CA -0.599 57.502 58.200 -0.165 0.000 0.944 281 S CB 1.767 64.897 63.200 -0.116 0.000 1.071 281 S HN 0.775 nan 8.310 nan 0.000 0.479 282 E N 3.533 123.594 120.200 -0.231 0.000 2.275 282 E HA 0.439 4.782 4.350 -0.012 0.000 0.270 282 E C -1.186 175.204 176.600 -0.350 0.000 0.882 282 E CA -0.611 55.617 56.400 -0.286 0.000 0.758 282 E CB 2.247 31.788 29.700 -0.265 0.000 1.195 282 E HN 0.658 nan 8.360 nan 0.000 0.419 283 M N 3.263 122.552 119.600 -0.517 0.000 2.243 283 M HA 0.419 4.892 4.480 -0.012 0.000 0.324 283 M C -0.626 175.116 176.300 -0.931 0.000 1.031 283 M CA -0.644 54.224 55.300 -0.719 0.000 0.949 283 M CB 1.649 33.720 32.600 -0.882 0.000 1.615 283 M HN 0.351 nan 8.290 nan 0.000 0.430 284 K N 1.653 121.761 120.400 -0.488 0.000 2.532 284 K HA 0.823 5.136 4.320 -0.012 0.000 0.265 284 K C -1.392 175.338 176.600 0.218 0.000 0.948 284 K CA -0.981 55.222 56.287 -0.139 0.000 0.842 284 K CB 2.320 34.735 32.500 -0.142 0.000 1.392 284 K HN 0.551 nan 8.250 nan 0.000 0.436 285 V N -1.406 118.757 119.914 0.414 0.000 2.864 285 V HA 0.783 4.896 4.120 -0.012 0.000 0.314 285 V C -0.854 175.434 176.094 0.323 0.000 1.073 285 V CA -0.935 61.636 62.300 0.451 0.000 0.956 285 V CB 1.818 33.847 31.823 0.344 0.000 1.023 285 V HN 0.999 nan 8.190 nan 0.000 0.435 286 R N 2.538 123.083 120.500 0.074 0.000 2.566 286 R HA 0.546 4.879 4.340 -0.012 0.000 0.271 286 R C -3.159 173.032 176.300 -0.182 0.000 1.071 286 R CA -1.830 54.087 56.100 -0.305 0.000 0.915 286 R CB 2.871 32.501 30.300 -1.116 0.000 1.228 286 R HN 0.613 nan 8.270 nan 0.000 0.449 287 P HA -0.019 nan 4.420 nan 0.000 0.261 287 P C -0.563 176.671 177.300 -0.110 0.000 1.183 287 P CA 0.363 63.405 63.100 -0.097 0.000 0.761 287 P CB 0.807 32.450 31.700 -0.095 0.000 0.785 288 A N 0.000 122.791 122.820 -0.048 0.000 2.254 288 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 288 A CB 0.000 19.006 19.000 0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486