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 3kmb_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.577 122.146 120.570 -0.002 0.000 2.113 74 I HA -0.297 3.875 4.170 0.003 0.000 0.242 74 I C 2.229 178.345 176.117 -0.002 0.000 1.057 74 I CA 2.695 63.994 61.300 -0.002 0.000 1.314 74 I CB -1.520 36.479 38.000 -0.002 0.000 1.022 74 I HN 0.568 nan 8.210 nan 0.000 0.408 75 E N 0.197 120.396 120.200 -0.002 0.000 2.153 75 E HA -0.132 4.220 4.350 0.003 0.000 0.194 75 E C 2.289 178.887 176.600 -0.002 0.000 0.988 75 E CA 0.849 57.247 56.400 -0.002 0.000 0.811 75 E CB -0.219 29.480 29.700 -0.002 0.000 0.746 75 E HN 0.307 nan 8.360 nan 0.000 0.466 76 V N 0.888 120.800 119.914 -0.002 0.000 2.379 76 V HA -0.225 3.897 4.120 0.003 0.000 0.245 76 V C 2.257 178.350 176.094 -0.003 0.000 1.044 76 V CA 1.719 64.017 62.300 -0.003 0.000 1.036 76 V CB -0.345 31.477 31.823 -0.003 0.000 0.664 76 V HN 0.180 nan 8.190 nan 0.000 0.453 77 K N -0.263 120.135 120.400 -0.003 0.000 2.097 77 K HA -0.194 4.128 4.320 0.003 0.000 0.206 77 K C 2.131 178.730 176.600 -0.003 0.000 1.049 77 K CA 1.438 57.724 56.287 -0.003 0.000 0.933 77 K CB -0.180 32.318 32.500 -0.003 0.000 0.717 77 K HN 0.306 nan 8.250 nan 0.000 0.442 78 L N 0.877 122.099 121.223 -0.003 0.000 2.027 78 L HA -0.041 4.301 4.340 0.003 0.000 0.206 78 L C 2.184 179.052 176.870 -0.003 0.000 1.074 78 L CA 2.049 56.888 54.840 -0.003 0.000 0.745 78 L CB -0.817 41.240 42.059 -0.002 0.000 0.898 78 L HN 0.209 nan 8.230 nan 0.000 0.433 79 A N -0.560 122.258 122.820 -0.003 0.000 1.902 79 A HA -0.259 4.063 4.320 0.003 0.000 0.217 79 A C 2.116 179.698 177.584 -0.004 0.000 1.181 79 A CA 2.124 54.159 52.037 -0.003 0.000 0.623 79 A CB -1.014 17.984 19.000 -0.003 0.000 0.818 79 A HN 0.694 nan 8.150 nan 0.000 0.443 80 N N -0.778 117.920 118.700 -0.004 0.000 2.166 80 N HA -0.124 4.618 4.740 0.003 0.000 0.186 80 N C 1.834 177.342 175.510 -0.004 0.000 1.019 80 N CA 1.584 54.632 53.050 -0.004 0.000 0.856 80 N CB -0.241 38.243 38.487 -0.004 0.000 0.993 80 N HN 0.485 nan 8.380 nan 0.000 0.426 81 M N 0.688 120.286 119.600 -0.004 0.000 2.175 81 M HA -0.109 4.373 4.480 0.003 0.000 0.264 81 M C 1.644 177.941 176.300 -0.005 0.000 1.063 81 M CA 1.335 56.633 55.300 -0.004 0.000 1.119 81 M CB -0.098 32.499 32.600 -0.004 0.000 1.377 81 M HN 0.140 nan 8.290 nan 0.000 0.415 82 E N 0.613 120.810 120.200 -0.004 0.000 2.106 82 E HA -0.143 4.209 4.350 0.003 0.000 0.192 82 E C 2.123 178.720 176.600 -0.005 0.000 0.984 82 E CA 1.213 57.610 56.400 -0.004 0.000 0.806 82 E CB -0.183 29.514 29.700 -0.004 0.000 0.750 82 E HN 0.510 nan 8.360 nan 0.000 0.458 83 A N 1.733 124.550 122.820 -0.005 0.000 1.898 83 A HA -0.206 4.116 4.320 0.003 0.000 0.216 83 A C 2.022 179.602 177.584 -0.007 0.000 1.181 83 A CA 1.151 53.185 52.037 -0.006 0.000 0.620 83 A CB -0.243 18.754 19.000 -0.006 0.000 0.819 83 A HN 0.069 nan 8.150 nan 0.000 0.442 84 E N 0.011 120.207 120.200 -0.006 0.000 2.058 84 E HA -0.181 4.171 4.350 0.003 0.000 0.194 84 E C 2.004 178.600 176.600 -0.007 0.000 0.997 84 E CA 1.274 57.670 56.400 -0.007 0.000 0.801 84 E CB -0.426 29.270 29.700 -0.006 0.000 0.746 84 E HN 0.728 nan 8.360 nan 0.000 0.450 85 I N 1.419 121.985 120.570 -0.007 0.000 2.226 85 I HA -0.303 3.869 4.170 0.003 0.000 0.245 85 I C 1.958 178.070 176.117 -0.008 0.000 1.100 85 I CA 1.174 62.469 61.300 -0.007 0.000 1.374 85 I CB -0.362 37.634 38.000 -0.006 0.000 1.057 85 I HN 0.118 nan 8.210 nan 0.000 0.413 86 N N -0.236 118.460 118.700 -0.007 0.000 2.120 86 N HA -0.163 4.579 4.740 0.003 0.000 0.188 86 N C 1.671 177.175 175.510 -0.010 0.000 1.024 86 N CA 1.751 54.797 53.050 -0.008 0.000 0.852 86 N CB -0.111 38.371 38.487 -0.007 0.000 1.003 86 N HN 0.276 nan 8.380 nan 0.000 0.424 87 T N 1.195 115.743 114.554 -0.010 0.000 2.746 87 T HA -0.042 4.310 4.350 0.003 0.000 0.267 87 T C 1.928 176.621 174.700 -0.012 0.000 1.039 87 T CA 0.684 62.777 62.100 -0.011 0.000 1.142 87 T CB -0.190 68.672 68.868 -0.011 0.000 0.866 87 T HN 0.153 nan 8.240 nan 0.000 0.444 88 L N 0.304 121.520 121.223 -0.011 0.000 2.093 88 L HA -0.093 4.249 4.340 0.003 0.000 0.208 88 L C 2.599 179.461 176.870 -0.013 0.000 1.085 88 L CA 1.384 56.217 54.840 -0.012 0.000 0.755 88 L CB -0.323 41.730 42.059 -0.010 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 K N -0.673 119.720 120.400 -0.012 0.000 2.097 89 K HA -0.126 4.196 4.320 0.003 0.000 0.206 89 K C 2.223 178.815 176.600 -0.014 0.000 1.049 89 K CA 1.565 57.845 56.287 -0.012 0.000 0.933 89 K CB -0.116 32.379 32.500 -0.009 0.000 0.717 89 K HN 0.157 nan 8.250 nan 0.000 0.442 90 S N 1.094 116.785 115.700 -0.015 0.000 2.368 90 S HA -0.109 4.363 4.470 0.003 0.000 0.224 90 S C 1.695 176.283 174.600 -0.020 0.000 1.029 90 S CA 1.187 59.377 58.200 -0.018 0.000 0.988 90 S CB -0.067 63.122 63.200 -0.018 0.000 0.838 90 S HN 0.262 nan 8.310 nan 0.000 0.462 91 K N 0.639 121.027 120.400 -0.019 0.000 2.057 91 K HA -0.068 4.254 4.320 0.003 0.000 0.207 91 K C 2.099 178.687 176.600 -0.021 0.000 1.049 91 K CA 1.040 57.315 56.287 -0.020 0.000 0.931 91 K CB -0.367 32.122 32.500 -0.018 0.000 0.714 91 K HN 0.183 nan 8.250 nan 0.000 0.440 92 L N 1.707 122.918 121.223 -0.020 0.000 2.056 92 L HA -0.155 4.187 4.340 0.003 0.000 0.207 92 L C 2.106 178.963 176.870 -0.022 0.000 1.078 92 L CA 1.822 56.650 54.840 -0.021 0.000 0.749 92 L CB -0.354 41.693 42.059 -0.020 0.000 0.901 92 L HN 0.052 nan 8.230 nan 0.000 0.433 93 E N -0.668 119.520 120.200 -0.021 0.000 2.110 93 E HA -0.234 4.118 4.350 0.003 0.000 0.193 93 E C 2.032 178.615 176.600 -0.029 0.000 0.988 93 E CA 1.318 57.704 56.400 -0.023 0.000 0.804 93 E CB -0.420 29.268 29.700 -0.021 0.000 0.745 93 E HN 0.436 nan 8.360 nan 0.000 0.458 94 L N -0.046 121.159 121.223 -0.030 0.000 2.056 94 L HA -0.103 4.239 4.340 0.003 0.000 0.207 94 L C 2.079 178.931 176.870 -0.030 0.000 1.078 94 L CA 1.974 56.791 54.840 -0.038 0.000 0.749 94 L CB -0.922 41.115 42.059 -0.038 0.000 0.901 94 L HN 0.101 nan 8.230 nan 0.000 0.433 95 T N -0.136 114.406 114.554 -0.020 0.000 2.720 95 T HA -0.193 4.159 4.350 0.003 0.000 0.268 95 T C 1.683 176.388 174.700 0.008 0.000 1.037 95 T CA 2.060 64.155 62.100 -0.008 0.000 1.144 95 T CB -0.529 68.329 68.868 -0.018 0.000 0.864 95 T HN 0.521 nan 8.240 nan 0.000 0.444 96 N N 0.417 119.112 118.700 -0.008 0.000 2.120 96 N HA -0.062 4.680 4.740 0.003 0.000 0.188 96 N C 2.018 177.518 175.510 -0.018 0.000 1.024 96 N CA 0.894 53.943 53.050 -0.002 0.000 0.852 96 N CB -0.023 38.450 38.487 -0.022 0.000 1.003 96 N HN 0.352 nan 8.380 nan 0.000 0.424 97 K N 0.537 120.913 120.400 -0.040 0.000 2.026 97 K HA -0.112 4.210 4.320 0.003 0.000 0.208 97 K C 1.954 178.522 176.600 -0.054 0.000 1.048 97 K CA 0.800 57.046 56.287 -0.069 0.000 0.929 97 K CB -0.217 32.237 32.500 -0.077 0.000 0.713 97 K HN 0.077 nan 8.250 nan 0.000 0.439 98 L N 1.081 122.289 121.223 -0.025 0.000 2.083 98 L HA -0.189 4.153 4.340 0.003 0.000 0.209 98 L C 2.337 179.251 176.870 0.073 0.000 1.083 98 L CA 1.803 56.656 54.840 0.021 0.000 0.752 98 L CB -0.687 41.378 42.059 0.010 0.000 0.899 98 L HN 0.313 nan 8.230 nan 0.000 0.433 99 H N -0.587 118.462 119.070 -0.035 0.000 2.321 99 H HA -0.141 4.417 4.556 0.003 0.000 0.300 99 H C 1.922 177.173 175.328 -0.129 0.000 1.087 99 H CA 1.498 57.521 56.048 -0.042 0.000 1.319 99 H CB 0.279 30.017 29.762 -0.040 0.000 1.379 99 H HN 0.445 nan 8.280 nan 0.000 0.501 100 A N 0.964 123.528 122.820 -0.426 0.000 1.883 100 A HA -0.203 4.119 4.320 0.003 0.000 0.217 100 A C 2.384 179.587 177.584 -0.635 0.000 1.186 100 A CA 1.491 52.939 52.037 -0.982 0.000 0.624 100 A CB -1.309 17.126 19.000 -0.942 0.000 0.822 100 A HN 0.557 nan 8.150 nan 0.000 0.444 101 F N 2.113 121.815 119.950 -0.413 0.000 2.069 101 F HA -0.238 4.291 4.527 0.003 0.000 0.298 101 F C 2.776 178.458 175.800 -0.197 0.000 1.113 101 F CA 2.303 60.152 58.000 -0.252 0.000 1.214 101 F CB -0.471 38.432 39.000 -0.162 0.000 0.978 101 F HN 0.318 nan 8.300 nan 0.000 0.474 102 S N -0.239 115.394 115.700 -0.111 0.000 2.442 102 S HA -0.184 4.288 4.470 0.003 0.000 0.236 102 S C 1.710 176.187 174.600 -0.205 0.000 1.007 102 S CA 1.227 59.330 58.200 -0.162 0.000 0.965 102 S CB -0.524 62.667 63.200 -0.015 0.000 0.773 102 S HN 0.367 nan 8.310 nan 0.000 0.504 103 M N 0.892 120.342 119.600 -0.250 0.000 2.494 103 M HA 0.296 4.778 4.480 0.003 0.000 0.232 103 M C 1.645 177.941 176.300 -0.006 0.000 1.137 103 M CA 0.544 55.787 55.300 -0.096 0.000 1.012 103 M CB -0.797 31.804 32.600 0.001 0.000 1.567 103 M HN 0.671 nan 8.290 nan 0.000 0.486 104 G N 1.001 109.703 108.800 -0.164 0.000 2.159 104 G HA2 -0.243 3.719 3.960 0.003 0.000 0.227 104 G HA3 -0.243 3.719 3.960 0.003 0.000 0.227 104 G C 0.312 175.174 174.900 -0.063 0.000 0.986 104 G CA 0.086 45.120 45.100 -0.110 0.000 0.651 104 G HN 0.450 nan 8.290 nan 0.000 0.523 105 K N 0.991 121.295 120.400 -0.160 0.000 2.447 105 K HA 0.280 4.602 4.320 0.003 0.000 0.281 105 K C 0.226 176.790 176.600 -0.060 0.000 1.031 105 K CA 0.016 56.233 56.287 -0.116 0.000 1.019 105 K CB 0.273 32.526 32.500 -0.413 0.000 0.918 105 K HN -0.007 nan 8.250 nan 0.000 0.476 106 K N 2.102 122.501 120.400 -0.001 0.000 2.118 106 K HA 0.159 4.481 4.320 0.003 0.000 0.267 106 K C -0.370 176.240 176.600 0.017 0.000 0.991 106 K CA -0.476 55.819 56.287 0.014 0.000 0.916 106 K CB 1.614 34.129 32.500 0.026 0.000 1.041 106 K HN 0.560 nan 8.250 nan 0.000 0.455 107 S N 0.592 116.310 115.700 0.031 0.000 2.544 107 S HA 0.187 4.659 4.470 0.003 0.000 0.290 107 S C 1.262 175.867 174.600 0.009 0.000 1.276 107 S CA 0.777 58.989 58.200 0.020 0.000 1.075 107 S CB -0.082 63.133 63.200 0.026 0.000 0.849 107 S HN 0.819 nan 8.310 nan 0.000 0.494 108 G N 2.360 111.160 108.800 -0.000 0.000 2.189 108 G HA2 -0.240 3.722 3.960 0.003 0.000 0.267 108 G HA3 -0.240 3.722 3.960 0.003 0.000 0.267 108 G C -0.081 174.816 174.900 -0.005 0.000 0.975 108 G CA 0.182 45.280 45.100 -0.003 0.000 0.644 108 G HN 0.536 nan 8.290 nan 0.000 0.537 109 K N 0.539 120.936 120.400 -0.005 0.000 2.156 109 K HA 0.491 4.813 4.320 0.003 0.000 0.254 109 K C 0.552 177.120 176.600 -0.053 0.000 0.950 109 K CA -0.808 55.472 56.287 -0.012 0.000 0.849 109 K CB 1.448 33.958 32.500 0.017 0.000 1.100 109 K HN 0.280 nan 8.250 nan 0.000 0.434 110 K N 0.761 121.080 120.400 -0.136 0.000 2.380 110 K HA 0.061 4.383 4.320 0.003 0.000 0.267 110 K C -0.107 176.268 176.600 -0.375 0.000 0.990 110 K CA -0.049 56.055 56.287 -0.305 0.000 0.946 110 K CB 0.193 32.367 32.500 -0.543 0.000 0.937 110 K HN 0.311 nan 8.250 nan 0.000 0.491 111 F N 3.761 123.450 119.950 -0.434 0.000 2.391 111 F HA 0.351 4.881 4.527 0.004 0.000 0.359 111 F C -1.197 174.415 175.800 -0.313 0.000 1.122 111 F CA -1.421 56.429 58.000 -0.250 0.000 1.120 111 F CB 0.079 39.069 39.000 -0.018 0.000 1.142 111 F HN 0.244 nan 8.300 nan 0.000 0.483 112 F N 5.637 125.557 119.950 -0.049 0.000 2.469 112 F HA 0.694 5.222 4.527 0.003 0.000 0.332 112 F C -0.259 175.315 175.800 -0.377 0.000 1.103 112 F CA -1.098 56.781 58.000 -0.202 0.000 0.979 112 F CB 1.733 40.688 39.000 -0.075 0.000 1.137 112 F HN 0.332 nan 8.300 nan 0.000 0.463 113 V N 1.864 121.675 119.914 -0.172 0.000 3.120 113 V HA 0.796 4.918 4.120 0.003 0.000 0.303 113 V C -1.243 174.785 176.094 -0.109 0.000 1.238 113 V CA -0.127 62.048 62.300 -0.207 0.000 1.008 113 V CB 2.434 34.006 31.823 -0.417 0.000 1.064 113 V HN 0.874 nan 8.190 nan 0.000 0.434 114 T N 2.660 117.119 114.554 -0.157 0.000 2.883 114 T HA 0.445 4.797 4.350 0.003 0.000 0.301 114 T C 0.078 174.614 174.700 -0.274 0.000 1.158 114 T CA 0.038 62.006 62.100 -0.220 0.000 1.007 114 T CB 1.577 70.250 68.868 -0.325 0.000 1.186 114 T HN 1.009 nan 8.240 nan 0.000 0.499 115 N N 1.468 120.065 118.700 -0.173 0.000 2.236 115 N HA 0.077 4.819 4.740 0.003 0.000 0.196 115 N C 0.322 175.846 175.510 0.022 0.000 1.114 115 N CA 0.149 53.166 53.050 -0.055 0.000 0.859 115 N CB -0.328 38.169 38.487 0.016 0.000 0.982 115 N HN 0.817 nan 8.380 nan 0.000 0.493 116 H N -1.134 117.951 119.070 0.025 0.000 3.022 116 H HA -0.151 4.406 4.556 0.003 0.000 0.258 116 H C -0.722 174.616 175.328 0.017 0.000 1.212 116 H CA 1.060 57.118 56.048 0.017 0.000 1.126 116 H CB -1.732 28.039 29.762 0.015 0.000 1.267 116 H HN 0.632 nan 8.280 nan 0.000 0.345 117 E N 1.097 121.349 120.200 0.086 0.000 2.216 117 E HA 0.425 4.777 4.350 0.003 0.000 0.279 117 E C -0.054 176.583 176.600 0.061 0.000 0.997 117 E CA -0.665 55.776 56.400 0.069 0.000 0.817 117 E CB 1.138 30.870 29.700 0.054 0.000 1.096 117 E HN 0.213 nan 8.360 nan 0.000 0.393 118 R N 4.295 124.831 120.500 0.060 0.000 2.368 118 R HA 0.515 4.857 4.340 0.003 0.000 0.302 118 R C -0.081 176.272 176.300 0.088 0.000 1.002 118 R CA -0.258 55.880 56.100 0.063 0.000 0.929 118 R CB 1.236 31.559 30.300 0.038 0.000 1.073 118 R HN 0.585 nan 8.270 nan 0.000 0.464 119 M N 0.040 119.727 119.600 0.145 0.000 2.833 119 M HA 0.528 5.010 4.480 0.003 0.000 0.270 119 M C -2.980 173.485 176.300 0.275 0.000 1.209 119 M CA -2.532 52.859 55.300 0.152 0.000 0.826 119 M CB 2.205 34.862 32.600 0.095 0.000 1.657 119 M HN 0.140 nan 8.290 nan 0.000 0.492 120 P HA 0.154 nan 4.420 nan 0.000 0.272 120 P C -0.034 177.285 177.300 0.032 0.000 1.230 120 P CA -0.251 62.969 63.100 0.201 0.000 0.788 120 P CB 0.327 32.086 31.700 0.098 0.000 0.949 121 F N 2.313 121.962 119.950 -0.502 0.000 2.120 121 F HA -0.274 4.254 4.527 0.002 0.000 0.300 121 F C 2.215 177.801 175.800 -0.357 0.000 1.095 121 F CA 2.590 60.074 58.000 -0.859 0.000 1.249 121 F CB -0.921 37.437 39.000 -1.070 0.000 0.995 121 F HN 0.298 nan 8.300 nan 0.000 0.480 122 S N -0.123 115.455 115.700 -0.203 0.000 2.383 122 S HA -0.224 4.248 4.470 0.003 0.000 0.229 122 S C 2.038 176.511 174.600 -0.211 0.000 1.030 122 S CA 1.142 59.221 58.200 -0.203 0.000 1.002 122 S CB -0.565 62.594 63.200 -0.068 0.000 0.829 122 S HN 0.313 nan 8.310 nan 0.000 0.467 123 K N 1.221 121.536 120.400 -0.142 0.000 2.057 123 K HA 0.100 4.422 4.320 0.003 0.000 0.206 123 K C 2.316 178.835 176.600 -0.136 0.000 1.050 123 K CA 1.112 57.342 56.287 -0.096 0.000 0.935 123 K CB -1.133 31.351 32.500 -0.027 0.000 0.715 123 K HN 0.412 nan 8.250 nan 0.000 0.439 124 V N 1.901 121.698 119.914 -0.196 0.000 2.295 124 V HA -0.235 3.887 4.120 0.003 0.000 0.246 124 V C 2.347 178.259 176.094 -0.302 0.000 1.049 124 V CA 1.680 63.855 62.300 -0.207 0.000 1.024 124 V CB -0.417 31.288 31.823 -0.197 0.000 0.648 124 V HN 0.317 nan 8.190 nan 0.000 0.447 125 K N 0.134 120.233 120.400 -0.502 0.000 2.063 125 K HA -0.185 4.137 4.320 0.003 0.000 0.208 125 K C 2.310 178.771 176.600 -0.233 0.000 1.048 125 K CA 1.577 57.605 56.287 -0.432 0.000 0.928 125 K CB -0.421 31.768 32.500 -0.518 0.000 0.713 125 K HN 0.496 nan 8.250 nan 0.000 0.442 126 A N 1.394 124.101 122.820 -0.189 0.000 1.855 126 A HA -0.159 4.163 4.320 0.003 0.000 0.215 126 A C 2.088 179.623 177.584 -0.081 0.000 1.191 126 A CA 1.097 53.068 52.037 -0.111 0.000 0.613 126 A CB -0.601 18.346 19.000 -0.087 0.000 0.829 126 A HN 0.212 nan 8.150 nan 0.000 0.442 127 L N 0.110 121.285 121.223 -0.079 0.000 1.989 127 L HA -0.199 4.143 4.340 0.003 0.000 0.211 127 L C 2.527 179.378 176.870 -0.033 0.000 1.071 127 L CA 2.258 57.072 54.840 -0.043 0.000 0.749 127 L CB -1.022 41.017 42.059 -0.033 0.000 0.890 127 L HN 0.505 nan 8.230 nan 0.000 0.431 128 c N -1.747 116.810 118.600 -0.072 0.000 2.429 128 c HA -0.112 4.460 4.570 0.003 0.000 0.277 128 c C 3.139 177.193 174.090 -0.060 0.000 1.262 128 c CA 1.094 57.375 56.329 -0.080 0.000 1.733 128 c CB -1.073 41.342 42.510 -0.158 0.000 2.010 128 c HN 0.689 nan 8.230 nan 0.000 0.483 129 S N 0.055 115.713 115.700 -0.071 0.000 2.382 129 S HA -0.202 4.270 4.470 0.003 0.000 0.228 129 S C 1.930 176.527 174.600 -0.006 0.000 1.027 129 S CA 1.644 59.817 58.200 -0.046 0.000 0.991 129 S CB -0.370 62.796 63.200 -0.058 0.000 0.823 129 S HN 0.741 nan 8.310 nan 0.000 0.469 130 E N 0.132 120.330 120.200 -0.003 0.000 2.153 130 E HA -0.055 4.297 4.350 0.003 0.000 0.194 130 E C 1.435 178.064 176.600 0.047 0.000 0.988 130 E CA 0.826 57.234 56.400 0.014 0.000 0.811 130 E CB -0.056 29.647 29.700 0.005 0.000 0.746 130 E HN 0.518 nan 8.360 nan 0.000 0.466 131 L N 0.262 121.537 121.223 0.086 0.000 2.591 131 L HA 0.157 4.499 4.340 0.003 0.000 0.228 131 L C 0.228 177.247 176.870 0.248 0.000 1.133 131 L CA -0.127 54.816 54.840 0.171 0.000 0.880 131 L CB 0.104 42.339 42.059 0.293 0.000 1.033 131 L HN 0.077 nan 8.230 nan 0.000 0.450 132 R N 0.181 120.769 120.500 0.147 0.000 3.423 132 R HA -0.130 4.212 4.340 0.003 0.000 0.271 132 R C 0.207 176.606 176.300 0.164 0.000 1.093 132 R CA 0.706 56.885 56.100 0.132 0.000 0.730 132 R CB -2.429 27.948 30.300 0.129 0.000 1.190 132 R HN 0.509 nan 8.270 nan 0.000 0.437 133 G N -0.964 107.839 108.800 0.006 0.000 3.251 133 G HA2 0.776 4.738 3.960 0.003 0.000 0.248 133 G HA3 0.776 4.738 3.960 0.003 0.000 0.248 133 G C -0.358 174.364 174.900 -0.297 0.000 1.320 133 G CA 0.357 45.219 45.100 -0.397 0.000 0.982 133 G HN 0.222 nan 8.290 nan 0.000 0.575 134 T N -3.168 111.161 114.554 -0.376 0.000 2.864 134 T HA 0.566 4.918 4.350 0.003 0.000 0.299 134 T C -0.592 173.991 174.700 -0.194 0.000 1.166 134 T CA -0.615 61.358 62.100 -0.212 0.000 1.007 134 T CB 1.344 70.130 68.868 -0.136 0.000 1.219 134 T HN 0.604 nan 8.240 nan 0.000 0.506 135 V N 1.804 121.645 119.914 -0.122 0.000 2.585 135 V HA 0.458 4.580 4.120 0.003 0.000 0.296 135 V C 1.390 177.476 176.094 -0.014 0.000 1.035 135 V CA -0.351 61.907 62.300 -0.070 0.000 1.084 135 V CB -0.135 31.666 31.823 -0.038 0.000 0.953 135 V HN 1.269 nan 8.190 nan 0.000 0.483 136 A N 6.742 129.563 122.820 0.001 0.000 2.584 136 A HA 0.354 4.676 4.320 0.003 0.000 0.239 136 A C -0.168 177.411 177.584 -0.009 0.000 1.043 136 A CA 0.458 52.519 52.037 0.039 0.000 0.756 136 A CB -0.377 18.572 19.000 -0.086 0.000 0.963 136 A HN 0.761 nan 8.150 nan 0.000 0.511 137 I N 4.668 125.267 120.570 0.048 0.000 2.468 137 I HA 0.291 4.463 4.170 0.003 0.000 0.285 137 I C -2.533 173.604 176.117 0.034 0.000 1.039 137 I CA -2.056 59.252 61.300 0.013 0.000 1.074 137 I CB 2.706 40.691 38.000 -0.025 0.000 1.228 137 I HN 0.387 nan 8.210 nan 0.000 0.436 138 P HA 0.314 nan 4.420 nan 0.000 0.287 138 P C -0.060 177.316 177.300 0.125 0.000 1.294 138 P CA -0.609 62.535 63.100 0.073 0.000 0.776 138 P CB 0.841 32.666 31.700 0.208 0.000 0.889 139 R N 2.136 122.624 120.500 -0.020 0.000 2.280 139 R HA 0.186 4.528 4.340 0.003 0.000 0.195 139 R C 0.380 176.550 176.300 -0.217 0.000 0.935 139 R CA 0.383 56.472 56.100 -0.018 0.000 1.033 139 R CB -0.598 29.679 30.300 -0.037 0.000 0.964 139 R HN 0.647 nan 8.270 nan 0.000 0.489 140 N N -2.884 115.461 118.700 -0.591 0.000 3.179 140 N HA 0.218 4.960 4.740 0.003 0.000 0.250 140 N C 0.153 175.053 175.510 -1.016 0.000 1.507 140 N CA -0.060 52.457 53.050 -0.889 0.000 0.883 140 N CB 0.168 38.468 38.487 -0.312 0.000 1.435 140 N HN -0.212 nan 8.380 nan 0.000 0.532 141 A N -0.165 122.279 122.820 -0.627 0.000 1.908 141 A HA -0.146 4.176 4.320 0.003 0.000 0.218 141 A C 1.535 179.041 177.584 -0.129 0.000 1.181 141 A CA 1.908 53.809 52.037 -0.226 0.000 0.627 141 A CB -0.994 17.993 19.000 -0.022 0.000 0.818 141 A HN 0.756 nan 8.150 nan 0.000 0.445 142 E N 0.274 120.406 120.200 -0.113 0.000 2.077 142 E HA -0.161 4.191 4.350 0.003 0.000 0.193 142 E C 1.929 178.521 176.600 -0.015 0.000 0.989 142 E CA 1.624 58.000 56.400 -0.040 0.000 0.800 142 E CB -0.281 29.407 29.700 -0.021 0.000 0.746 142 E HN 0.777 nan 8.360 nan 0.000 0.452 143 E N -0.042 120.134 120.200 -0.041 0.000 2.152 143 E HA -0.121 4.231 4.350 0.003 0.000 0.192 143 E C 1.808 178.354 176.600 -0.090 0.000 0.983 143 E CA 0.741 57.161 56.400 0.033 0.000 0.818 143 E CB -0.118 29.630 29.700 0.080 0.000 0.758 143 E HN 0.168 nan 8.360 nan 0.000 0.467 144 N N 1.185 119.832 118.700 -0.087 0.000 2.120 144 N HA -0.149 4.593 4.740 0.003 0.000 0.188 144 N C 1.528 177.029 175.510 -0.015 0.000 1.024 144 N CA 1.171 54.225 53.050 0.006 0.000 0.852 144 N CB 0.195 38.782 38.487 0.167 0.000 1.003 144 N HN -0.002 nan 8.380 nan 0.000 0.424 145 K N -0.114 120.280 120.400 -0.010 0.000 2.057 145 K HA -0.035 4.287 4.320 0.003 0.000 0.206 145 K C 2.056 178.651 176.600 -0.009 0.000 1.050 145 K CA 1.154 57.441 56.287 0.001 0.000 0.935 145 K CB -0.213 32.293 32.500 0.010 0.000 0.715 145 K HN 0.219 nan 8.250 nan 0.000 0.439 146 A N 1.727 124.547 122.820 0.000 0.000 1.883 146 A HA -0.165 4.157 4.320 0.003 0.000 0.217 146 A C 2.158 179.706 177.584 -0.059 0.000 1.186 146 A CA 1.367 53.434 52.037 0.050 0.000 0.624 146 A CB -0.629 18.504 19.000 0.221 0.000 0.822 146 A HN 0.172 nan 8.150 nan 0.000 0.444 147 I N -0.545 119.841 120.570 -0.307 0.000 2.179 147 I HA -0.317 3.856 4.170 0.003 0.000 0.242 147 I C 2.834 178.848 176.117 -0.171 0.000 1.088 147 I CA 1.810 62.855 61.300 -0.424 0.000 1.357 147 I CB -0.444 37.209 38.000 -0.580 0.000 1.051 147 I HN 0.585 nan 8.210 nan 0.000 0.409 148 Q N 1.466 121.205 119.800 -0.102 0.000 2.077 148 Q HA -0.281 4.061 4.340 0.003 0.000 0.206 148 Q C 1.899 177.890 176.000 -0.015 0.000 0.989 148 Q CA 2.105 57.885 55.803 -0.039 0.000 0.853 148 Q CB -0.123 28.611 28.738 -0.007 0.000 0.907 148 Q HN 0.557 nan 8.270 nan 0.000 0.418 149 E N -0.422 119.776 120.200 -0.003 0.000 2.268 149 E HA -0.109 4.243 4.350 0.003 0.000 0.195 149 E C 2.041 178.665 176.600 0.039 0.000 0.995 149 E CA 1.020 57.434 56.400 0.022 0.000 0.836 149 E CB 0.240 29.958 29.700 0.030 0.000 0.763 149 E HN 0.252 nan 8.360 nan 0.000 0.491 150 V N 1.203 121.132 119.914 0.025 0.000 2.379 150 V HA -0.136 3.986 4.120 0.003 0.000 0.243 150 V C 2.302 178.414 176.094 0.030 0.000 1.035 150 V CA 1.630 63.952 62.300 0.037 0.000 1.035 150 V CB -0.415 31.428 31.823 0.033 0.000 0.673 150 V HN 0.264 nan 8.190 nan 0.000 0.457 151 A N -0.955 121.861 122.820 -0.006 0.000 1.877 151 A HA -0.226 4.096 4.320 0.003 0.000 0.216 151 A C 1.778 179.410 177.584 0.080 0.000 1.186 151 A CA 2.103 54.142 52.037 0.004 0.000 0.620 151 A CB -0.317 18.661 19.000 -0.038 0.000 0.822 151 A HN 0.564 nan 8.150 nan 0.000 0.443 152 K N -2.230 118.203 120.400 0.054 0.000 3.596 152 K HA -0.191 4.131 4.320 0.003 0.000 0.295 152 K C 0.349 176.967 176.600 0.029 0.000 1.230 152 K CA 1.518 57.836 56.287 0.051 0.000 1.029 152 K CB -2.185 30.361 32.500 0.077 0.000 1.303 152 K HN 0.845 nan 8.250 nan 0.000 0.442 153 T N -3.949 110.619 114.554 0.023 0.000 2.696 153 T HA 0.502 4.854 4.350 0.003 0.000 0.291 153 T C -0.273 174.409 174.700 -0.030 0.000 1.095 153 T CA -0.740 61.359 62.100 -0.001 0.000 1.026 153 T CB 1.809 70.682 68.868 0.008 0.000 1.390 153 T HN -0.056 nan 8.240 nan 0.000 0.513 154 S N 0.651 116.317 115.700 -0.056 0.000 2.537 154 S HA 0.572 5.044 4.470 0.003 0.000 0.286 154 S C 0.094 174.605 174.600 -0.147 0.000 1.299 154 S CA -0.380 57.758 58.200 -0.104 0.000 1.067 154 S CB -0.116 63.010 63.200 -0.124 0.000 0.864 154 S HN 1.103 nan 8.310 nan 0.000 0.494 155 A N 2.715 125.433 122.820 -0.170 0.000 2.475 155 A HA 0.761 5.083 4.320 0.003 0.000 0.301 155 A C -0.866 176.613 177.584 -0.175 0.000 1.059 155 A CA -0.765 51.174 52.037 -0.163 0.000 0.710 155 A CB 0.621 19.570 19.000 -0.086 0.000 1.288 155 A HN 0.545 nan 8.150 nan 0.000 0.408 156 F N 0.772 120.714 119.950 -0.012 0.000 2.459 156 F HA 0.457 4.986 4.527 0.004 0.000 0.346 156 F C 0.592 176.371 175.800 -0.036 0.000 1.128 156 F CA 0.328 58.340 58.000 0.021 0.000 1.268 156 F CB 0.623 39.772 39.000 0.249 0.000 1.161 156 F HN 0.353 nan 8.300 nan 0.000 0.583 157 L N 1.061 122.363 121.223 0.132 0.000 2.322 157 L HA 0.504 4.846 4.340 0.003 0.000 0.269 157 L C 0.872 177.822 176.870 0.134 0.000 1.012 157 L CA -0.989 53.822 54.840 -0.047 0.000 0.815 157 L CB 1.583 43.394 42.059 -0.413 0.000 1.295 157 L HN 0.716 nan 8.230 nan 0.000 0.438 158 G N 2.450 111.325 108.800 0.125 0.000 3.401 158 G HA2 0.446 4.408 3.960 0.003 0.000 0.251 158 G HA3 0.446 4.408 3.960 0.003 0.000 0.251 158 G C -0.207 174.828 174.900 0.225 0.000 0.960 158 G CA 0.083 45.330 45.100 0.244 0.000 1.900 158 G HN 0.325 nan 8.290 nan 0.000 0.645 159 I N 0.862 121.494 120.570 0.103 0.000 2.569 159 I HA 0.489 4.661 4.170 0.003 0.000 0.290 159 I C -0.191 175.963 176.117 0.062 0.000 1.088 159 I CA -0.681 60.670 61.300 0.085 0.000 1.047 159 I CB 2.757 40.740 38.000 -0.029 0.000 1.237 159 I HN 0.207 nan 8.210 nan 0.000 0.421 160 T N 0.092 114.721 114.554 0.124 0.000 2.843 160 T HA 0.406 4.758 4.350 0.003 0.000 0.302 160 T C -0.895 173.762 174.700 -0.072 0.000 1.232 160 T CA -0.681 61.453 62.100 0.057 0.000 1.009 160 T CB 2.144 70.936 68.868 -0.126 0.000 1.254 160 T HN 0.649 nan 8.240 nan 0.000 0.504 161 D N -0.568 119.624 120.400 -0.346 0.000 2.623 161 D HA 0.173 4.815 4.640 0.003 0.000 0.252 161 D C 0.781 176.905 176.300 -0.293 0.000 1.294 161 D CA -0.403 53.261 54.000 -0.560 0.000 0.824 161 D CB 0.099 40.149 40.800 -1.250 0.000 1.070 161 D HN 0.758 nan 8.370 nan 0.000 0.487 162 E N 0.213 120.311 120.200 -0.170 0.000 2.097 162 E HA -0.139 4.213 4.350 0.003 0.000 0.196 162 E C 1.783 178.333 176.600 -0.084 0.000 1.000 162 E CA 1.286 57.625 56.400 -0.101 0.000 0.804 162 E CB 0.313 29.981 29.700 -0.054 0.000 0.740 162 E HN 0.153 nan 8.360 nan 0.000 0.454 163 V N 0.221 120.087 119.914 -0.080 0.000 2.302 163 V HA -0.091 4.031 4.120 0.003 0.000 0.243 163 V C 1.013 177.062 176.094 -0.076 0.000 1.036 163 V CA 1.356 63.620 62.300 -0.060 0.000 1.020 163 V CB 0.122 31.921 31.823 -0.041 0.000 0.657 163 V HN 0.126 nan 8.190 nan 0.000 0.453 164 T N 0.654 115.143 114.554 -0.108 0.000 2.963 164 T HA 0.311 4.663 4.350 0.003 0.000 0.328 164 T C -0.588 174.009 174.700 -0.172 0.000 1.048 164 T CA -0.350 61.684 62.100 -0.111 0.000 1.033 164 T CB 1.458 70.275 68.868 -0.085 0.000 1.010 164 T HN 0.309 nan 8.240 nan 0.000 0.469 165 E N 1.946 122.051 120.200 -0.158 0.000 2.652 165 E HA 0.302 4.654 4.350 0.003 0.000 0.255 165 E C 1.411 177.896 176.600 -0.193 0.000 0.952 165 E CA 1.760 58.045 56.400 -0.192 0.000 0.947 165 E CB -0.363 29.264 29.700 -0.122 0.000 0.912 165 E HN 0.894 nan 8.360 nan 0.000 0.489 166 G N 4.191 112.821 108.800 -0.282 0.000 2.284 166 G HA2 -0.237 3.725 3.960 0.003 0.000 0.230 166 G HA3 -0.237 3.725 3.960 0.003 0.000 0.230 166 G C -0.146 174.672 174.900 -0.138 0.000 1.021 166 G CA 0.152 45.153 45.100 -0.165 0.000 0.619 166 G HN 0.523 nan 8.290 nan 0.000 0.510 167 Q N 0.653 120.326 119.800 -0.211 0.000 2.466 167 Q HA 0.555 4.897 4.340 0.003 0.000 0.242 167 Q C -0.678 175.216 176.000 -0.177 0.000 1.046 167 Q CA -0.410 55.335 55.803 -0.098 0.000 0.841 167 Q CB 0.520 29.221 28.738 -0.063 0.000 1.193 167 Q HN 0.353 nan 8.270 nan 0.000 0.508 168 F N 2.671 122.639 119.950 0.030 0.000 2.456 168 F HA 0.260 4.789 4.527 0.003 0.000 0.358 168 F C 0.699 176.452 175.800 -0.079 0.000 1.095 168 F CA 0.277 58.292 58.000 0.024 0.000 1.216 168 F CB 0.621 39.711 39.000 0.150 0.000 1.125 168 F HN 0.216 nan 8.300 nan 0.000 0.549 169 M N 3.368 122.987 119.600 0.033 0.000 2.530 169 M HA 0.313 4.795 4.480 0.003 0.000 0.307 169 M C -0.984 175.292 176.300 -0.040 0.000 1.161 169 M CA -1.031 54.228 55.300 -0.069 0.000 0.903 169 M CB 1.722 34.314 32.600 -0.012 0.000 1.711 169 M HN 0.344 nan 8.290 nan 0.000 0.451 170 Y N 0.489 120.860 120.300 0.118 0.000 2.411 170 Y HA 0.116 4.668 4.550 0.003 0.000 0.333 170 Y C 1.705 177.657 175.900 0.087 0.000 1.186 170 Y CA -0.300 57.859 58.100 0.099 0.000 1.381 170 Y CB 0.171 38.684 38.460 0.087 0.000 1.273 170 Y HN 0.532 nan 8.280 nan 0.000 0.546 171 V N -1.049 119.023 119.914 0.264 0.000 3.026 171 V HA -0.165 3.957 4.120 0.003 0.000 0.265 171 V C 1.095 177.264 176.094 0.126 0.000 1.121 171 V CA 1.961 64.368 62.300 0.179 0.000 1.142 171 V CB -1.427 30.503 31.823 0.180 0.000 0.730 171 V HN 0.928 nan 8.190 nan 0.000 0.503 172 T N -2.360 112.279 114.554 0.142 0.000 3.105 172 T HA 0.581 4.933 4.350 0.003 0.000 0.253 172 T C 0.914 175.680 174.700 0.110 0.000 1.047 172 T CA 0.360 62.514 62.100 0.089 0.000 0.944 172 T CB -0.010 68.882 68.868 0.041 0.000 1.016 172 T HN 1.749 nan 8.240 nan 0.000 0.544 173 G N -0.530 108.368 108.800 0.163 0.000 2.770 173 G HA2 0.467 4.429 3.960 0.003 0.000 0.686 173 G HA3 0.467 4.429 3.960 0.003 0.000 0.686 173 G C -0.030 175.013 174.900 0.238 0.000 1.180 173 G CA -0.543 44.649 45.100 0.153 0.000 0.767 173 G HN 1.776 nan 8.290 nan 0.000 0.646 174 G N 0.354 109.261 108.800 0.179 0.000 2.663 174 G HA2 0.343 4.305 3.960 0.003 0.000 0.686 174 G HA3 0.343 4.305 3.960 0.003 0.000 0.686 174 G C -0.186 174.763 174.900 0.081 0.000 1.246 174 G CA 0.114 45.333 45.100 0.199 0.000 0.795 174 G HN 1.112 nan 8.290 nan 0.000 0.627 175 R N -0.421 120.101 120.500 0.037 0.000 2.549 175 R HA 0.594 4.936 4.340 0.003 0.000 0.267 175 R C 0.868 177.052 176.300 -0.193 0.000 1.045 175 R CA -0.848 55.211 56.100 -0.068 0.000 1.115 175 R CB 0.702 31.014 30.300 0.020 0.000 1.121 175 R HN 0.489 nan 8.270 nan 0.000 0.543 176 L N 1.339 122.431 121.223 -0.219 0.000 2.490 176 L HA -0.018 4.324 4.340 0.003 0.000 0.274 176 L C 1.515 178.467 176.870 0.138 0.000 1.201 176 L CA 0.404 55.161 54.840 -0.138 0.000 0.869 176 L CB 0.686 42.772 42.059 0.044 0.000 1.123 176 L HN 0.915 nan 8.230 nan 0.000 0.484 177 T N -0.757 113.998 114.554 0.336 0.000 2.969 177 T HA 0.073 4.425 4.350 0.003 0.000 0.250 177 T C -0.140 174.732 174.700 0.287 0.000 1.021 177 T CA -0.051 62.221 62.100 0.288 0.000 1.003 177 T CB 0.141 69.191 68.868 0.304 0.000 1.040 177 T HN 0.444 nan 8.240 nan 0.000 0.492 178 Y N 2.074 122.487 120.300 0.189 0.000 2.504 178 Y HA 0.607 5.159 4.550 0.003 0.000 0.344 178 Y C -1.245 174.647 175.900 -0.013 0.000 1.023 178 Y CA -0.968 57.174 58.100 0.070 0.000 1.020 178 Y CB 2.058 40.568 38.460 0.083 0.000 1.282 178 Y HN 0.276 nan 8.280 nan 0.000 0.454 179 S N 3.218 118.254 115.700 -1.107 0.000 2.618 179 S HA 0.519 4.991 4.470 0.003 0.000 0.277 179 S C -1.479 171.865 174.600 -2.094 0.000 1.138 179 S CA -0.946 56.278 58.200 -1.627 0.000 0.844 179 S CB 1.899 64.628 63.200 -0.786 0.000 1.127 179 S HN 0.711 nan 8.310 nan 0.000 0.474 180 N N -0.027 117.083 118.700 -2.649 0.000 2.636 180 N HA 0.300 5.042 4.740 0.003 0.000 0.287 180 N C -1.821 172.987 175.510 -1.170 0.000 1.817 180 N CA -0.422 51.645 53.050 -1.639 0.000 0.842 180 N CB 0.155 37.810 38.487 -1.386 0.000 1.353 180 N HN 0.726 nan 8.380 nan 0.000 0.500 181 W N 1.623 122.528 121.300 -0.658 0.000 2.181 181 W HA 0.220 4.881 4.660 0.002 0.000 0.335 181 W C 1.219 177.629 176.519 -0.183 0.000 1.310 181 W CA -0.443 56.738 57.345 -0.273 0.000 1.226 181 W CB 0.650 29.992 29.460 -0.196 0.000 1.155 181 W HN 0.021 nan 8.180 nan 0.000 0.565 182 K N 2.763 123.295 120.400 0.220 0.000 2.138 182 K HA 0.097 4.419 4.320 0.003 0.000 0.251 182 K C 0.336 176.986 176.600 0.083 0.000 1.015 182 K CA -0.759 55.592 56.287 0.105 0.000 0.917 182 K CB 0.493 33.061 32.500 0.114 0.000 1.021 182 K HN 0.145 nan 8.250 nan 0.000 0.485 183 K N 2.376 122.797 120.400 0.035 0.000 2.485 183 K HA -0.063 4.259 4.320 0.003 0.000 0.277 183 K C -0.325 176.279 176.600 0.006 0.000 0.990 183 K CA 0.828 57.122 56.287 0.012 0.000 0.994 183 K CB 0.044 32.545 32.500 0.002 0.000 0.906 183 K HN 0.796 nan 8.250 nan 0.000 0.488 184 D N -0.031 120.359 120.400 -0.016 0.000 3.028 184 D HA -0.142 4.500 4.640 0.003 0.000 0.207 184 D C -0.485 175.784 176.300 -0.051 0.000 1.100 184 D CA 1.454 55.438 54.000 -0.028 0.000 0.995 184 D CB -0.325 40.470 40.800 -0.008 0.000 1.108 184 D HN 0.477 nan 8.370 nan 0.000 0.421 185 E N -0.065 120.092 120.200 -0.071 0.000 2.277 185 E HA 0.463 4.815 4.350 0.003 0.000 0.266 185 E C -2.369 173.937 176.600 -0.491 0.000 0.901 185 E CA -1.791 54.511 56.400 -0.164 0.000 0.782 185 E CB 1.377 31.106 29.700 0.047 0.000 1.228 185 E HN 0.017 nan 8.360 nan 0.000 0.424 186 P HA 0.180 nan 4.420 nan 0.000 0.284 186 P C -0.058 177.091 177.300 -0.252 0.000 1.253 186 P CA -0.298 62.413 63.100 -0.649 0.000 0.800 186 P CB 0.828 31.947 31.700 -0.968 0.000 0.961 187 N N 0.584 119.226 118.700 -0.096 0.000 2.184 187 N HA -0.023 4.719 4.740 0.003 0.000 0.206 187 N C 0.198 175.722 175.510 0.022 0.000 1.151 187 N CA -0.072 52.966 53.050 -0.020 0.000 0.878 187 N CB -0.750 37.760 38.487 0.038 0.000 1.014 187 N HN 0.318 nan 8.380 nan 0.000 0.512 188 D N 0.341 120.768 120.400 0.045 0.000 2.692 188 D HA -0.290 4.351 4.640 0.003 0.000 0.233 188 D C -0.504 175.832 176.300 0.060 0.000 1.172 188 D CA 0.675 54.708 54.000 0.055 0.000 0.636 188 D CB -1.912 38.894 40.800 0.009 0.000 1.028 188 D HN 0.651 nan 8.370 nan 0.000 0.419 189 H N -0.536 118.538 119.070 0.007 0.000 3.038 189 H HA 0.349 4.907 4.556 0.003 0.000 0.338 189 H C 1.791 177.123 175.328 0.007 0.000 1.041 189 H CA 2.140 58.191 56.048 0.005 0.000 1.394 189 H CB 0.255 30.023 29.762 0.010 0.000 1.357 189 H HN 0.482 nan 8.280 nan 0.000 0.600 190 G N 2.580 111.097 108.800 -0.472 0.000 2.660 190 G HA2 -0.442 3.520 3.960 0.003 0.000 0.321 190 G HA3 -0.442 3.520 3.960 0.003 0.000 0.321 190 G C 1.403 176.256 174.900 -0.079 0.000 1.246 190 G CA 1.409 46.369 45.100 -0.233 0.000 1.000 190 G HN 1.135 nan 8.290 nan 0.000 0.550 191 S N 1.017 116.710 115.700 -0.012 0.000 2.537 191 S HA 0.399 4.871 4.470 0.003 0.000 0.240 191 S C 1.510 176.111 174.600 0.003 0.000 0.981 191 S CA 1.138 59.336 58.200 -0.003 0.000 0.948 191 S CB -0.450 62.759 63.200 0.016 0.000 0.759 191 S HN 2.720 nan 8.310 nan 0.000 0.531 192 G N 0.256 109.064 108.800 0.014 0.000 2.742 192 G HA2 0.106 4.068 3.960 0.003 0.000 0.686 192 G HA3 0.106 4.068 3.960 0.003 0.000 0.686 192 G C -1.439 173.492 174.900 0.052 0.000 1.220 192 G CA -1.074 44.038 45.100 0.019 0.000 0.783 192 G HN 0.280 nan 8.290 nan 0.000 0.646 193 E N 0.974 121.213 120.200 0.065 0.000 2.255 193 E HA 0.413 4.765 4.350 0.003 0.000 0.256 193 E C -0.687 175.976 176.600 0.104 0.000 0.887 193 E CA -0.837 55.622 56.400 0.099 0.000 0.782 193 E CB 1.795 31.576 29.700 0.135 0.000 1.214 193 E HN 0.378 nan 8.360 nan 0.000 0.417 194 D N 0.926 121.365 120.400 0.064 0.000 2.417 194 D HA 0.088 4.730 4.640 0.003 0.000 0.207 194 D C 0.190 176.521 176.300 0.051 0.000 1.075 194 D CA 0.187 54.200 54.000 0.021 0.000 0.851 194 D CB 0.427 41.189 40.800 -0.063 0.000 0.976 194 D HN 0.253 nan 8.370 nan 0.000 0.505 195 c N 0.383 119.002 118.600 0.032 0.000 2.345 195 c HA 0.688 5.260 4.570 0.003 0.000 0.370 195 c C 0.268 174.432 174.090 0.122 0.000 1.209 195 c CA -0.644 55.629 56.329 -0.094 0.000 2.133 195 c CB 2.000 44.336 42.510 -0.290 0.000 2.293 195 c HN -0.090 nan 8.230 nan 0.000 0.544 196 V N 1.036 120.970 119.914 0.033 0.000 2.656 196 V HA 0.659 4.781 4.120 0.003 0.000 0.307 196 V C -0.068 175.980 176.094 -0.076 0.000 1.051 196 V CA -0.208 62.075 62.300 -0.028 0.000 0.893 196 V CB 1.926 33.571 31.823 -0.295 0.000 0.999 196 V HN 0.951 nan 8.190 nan 0.000 0.426 197 T N 4.414 118.885 114.554 -0.138 0.000 2.876 197 T HA 0.596 4.948 4.350 0.003 0.000 0.289 197 T C -0.874 173.692 174.700 -0.223 0.000 1.014 197 T CA -0.392 61.582 62.100 -0.210 0.000 0.986 197 T CB 1.226 69.946 68.868 -0.246 0.000 1.021 197 T HN 0.636 nan 8.240 nan 0.000 0.458 198 I N 7.422 127.849 120.570 -0.238 0.000 2.291 198 I HA 0.446 4.618 4.170 0.003 0.000 0.292 198 I C 0.654 176.744 176.117 -0.045 0.000 1.064 198 I CA -0.519 60.713 61.300 -0.114 0.000 1.269 198 I CB 0.122 38.045 38.000 -0.128 0.000 1.418 198 I HN 0.578 nan 8.210 nan 0.000 0.485 199 V N 3.772 123.695 119.914 0.014 0.000 5.806 199 V HA 0.404 4.526 4.120 0.003 0.000 0.274 199 V C 0.191 176.292 176.094 0.013 0.000 1.486 199 V CA -0.220 62.079 62.300 -0.001 0.000 0.635 199 V CB -0.262 31.566 31.823 0.008 0.000 1.369 199 V HN 0.617 nan 8.190 nan 0.000 0.377 200 D N 0.343 120.750 120.400 0.013 0.000 2.399 200 D HA 0.291 4.933 4.640 0.003 0.000 0.241 200 D C 0.423 176.735 176.300 0.020 0.000 1.133 200 D CA 1.262 55.269 54.000 0.011 0.000 0.890 200 D CB -0.038 40.766 40.800 0.006 0.000 1.201 200 D HN 0.797 nan 8.370 nan 0.000 0.432 201 N N 0.848 119.557 118.700 0.015 0.000 2.857 201 N HA -0.257 4.485 4.740 0.003 0.000 0.242 201 N C 1.024 176.549 175.510 0.024 0.000 0.983 201 N CA 0.868 53.926 53.050 0.015 0.000 0.934 201 N CB -1.010 37.483 38.487 0.009 0.000 1.115 201 N HN 0.709 nan 8.380 nan 0.000 0.593 202 G N -2.232 106.593 108.800 0.042 0.000 2.195 202 G HA2 -0.289 3.673 3.960 0.003 0.000 0.246 202 G HA3 -0.289 3.673 3.960 0.003 0.000 0.246 202 G C 0.052 175.029 174.900 0.129 0.000 0.984 202 G CA 0.257 45.404 45.100 0.079 0.000 0.633 202 G HN 0.263 nan 8.290 nan 0.000 0.525 203 L N -0.233 121.038 121.223 0.079 0.000 2.473 203 L HA 0.415 4.757 4.340 0.003 0.000 0.268 203 L C 0.710 177.735 176.870 0.257 0.000 1.215 203 L CA 0.120 54.998 54.840 0.063 0.000 0.823 203 L CB -0.102 41.976 42.059 0.031 0.000 1.099 203 L HN 0.235 nan 8.230 nan 0.000 0.483 204 W N 1.197 122.422 121.300 -0.126 0.000 2.578 204 W HA 0.429 5.093 4.660 0.005 0.000 0.346 204 W C 0.145 176.722 176.519 0.096 0.000 1.075 204 W CA -0.962 56.279 57.345 -0.174 0.000 1.233 204 W CB 0.546 29.616 29.460 -0.650 0.000 1.358 204 W HN 0.426 nan 8.180 nan 0.000 0.574 205 N N 1.432 120.346 118.700 0.355 0.000 2.324 205 N HA 0.170 4.912 4.740 0.003 0.000 0.285 205 N C -1.629 174.096 175.510 0.358 0.000 1.076 205 N CA -0.499 52.766 53.050 0.360 0.000 0.864 205 N CB 1.432 40.015 38.487 0.160 0.000 1.632 205 N HN 0.347 nan 8.380 nan 0.000 0.478 206 D N 2.761 123.388 120.400 0.377 0.000 2.256 206 D HA 0.448 5.090 4.640 0.003 0.000 0.250 206 D C 0.409 176.820 176.300 0.185 0.000 1.093 206 D CA -0.241 53.943 54.000 0.305 0.000 0.882 206 D CB 1.126 42.106 40.800 0.299 0.000 1.185 206 D HN 0.621 nan 8.370 nan 0.000 0.437 207 I N -2.767 117.907 120.570 0.173 0.000 3.279 207 I HA 0.457 4.629 4.170 0.003 0.000 0.315 207 I C -0.326 175.883 176.117 0.153 0.000 1.187 207 I CA -1.301 60.080 61.300 0.136 0.000 0.953 207 I CB 1.944 40.001 38.000 0.095 0.000 1.279 207 I HN 0.263 nan 8.210 nan 0.000 0.465 208 S N 0.446 116.228 115.700 0.137 0.000 2.549 208 S HA 0.137 4.609 4.470 0.003 0.000 0.283 208 S C 0.899 175.610 174.600 0.185 0.000 1.320 208 S CA -0.559 57.717 58.200 0.126 0.000 1.058 208 S CB 0.428 63.693 63.200 0.108 0.000 0.882 208 S HN 0.693 nan 8.310 nan 0.000 0.498 209 c N 4.118 122.783 118.600 0.108 0.000 2.437 209 c HA 0.008 4.580 4.570 0.003 0.000 0.283 209 c C 2.430 176.606 174.090 0.143 0.000 1.424 209 c CA 0.133 56.496 56.329 0.057 0.000 1.782 209 c CB -1.412 41.073 42.510 -0.043 0.000 1.833 209 c HN 0.861 nan 8.230 nan 0.000 0.532 210 Q N 0.772 120.658 119.800 0.143 0.000 2.378 210 Q HA 0.061 4.403 4.340 0.003 0.000 0.205 210 Q C 1.080 177.187 176.000 0.177 0.000 0.954 210 Q CA 0.744 56.627 55.803 0.133 0.000 0.901 210 Q CB 0.054 28.845 28.738 0.088 0.000 0.981 210 Q HN 0.535 nan 8.270 nan 0.000 0.483 211 K N 1.027 121.566 120.400 0.231 0.000 2.230 211 K HA 0.131 4.453 4.320 0.003 0.000 0.253 211 K C -0.341 176.423 176.600 0.273 0.000 1.008 211 K CA 0.134 56.537 56.287 0.193 0.000 0.910 211 K CB 0.371 32.954 32.500 0.139 0.000 0.994 211 K HN -0.022 nan 8.250 nan 0.000 0.495 212 K N 1.986 122.473 120.400 0.144 0.000 2.307 212 K HA 0.288 4.610 4.320 0.003 0.000 0.263 212 K C -0.227 176.370 176.600 -0.003 0.000 0.973 212 K CA -0.699 55.678 56.287 0.149 0.000 0.846 212 K CB 1.236 33.798 32.500 0.103 0.000 1.100 212 K HN 0.205 nan 8.250 nan 0.000 0.438 213 K N 1.134 121.499 120.400 -0.058 0.000 2.433 213 K HA 0.359 4.681 4.320 0.003 0.000 0.252 213 K C -0.402 176.171 176.600 -0.044 0.000 1.015 213 K CA -0.871 55.260 56.287 -0.259 0.000 0.860 213 K CB 1.691 33.675 32.500 -0.859 0.000 1.359 213 K HN 0.425 nan 8.250 nan 0.000 0.452 214 T N 1.468 115.989 114.554 -0.056 0.000 2.934 214 T HA 0.155 4.507 4.350 0.003 0.000 0.306 214 T C 0.086 174.817 174.700 0.052 0.000 1.042 214 T CA 0.028 62.133 62.100 0.008 0.000 1.145 214 T CB 0.255 69.120 68.868 -0.005 0.000 0.982 214 T HN 0.524 nan 8.240 nan 0.000 0.544 215 A N 3.733 126.584 122.820 0.052 0.000 2.302 215 A HA 0.554 4.876 4.320 0.003 0.000 0.295 215 A C -0.202 177.376 177.584 -0.011 0.000 1.235 215 A CA -0.573 51.493 52.037 0.047 0.000 0.876 215 A CB 0.223 19.241 19.000 0.030 0.000 1.133 215 A HN 0.682 nan 8.150 nan 0.000 0.533 216 V N 3.151 123.059 119.914 -0.010 0.000 2.407 216 V HA 0.281 4.403 4.120 0.003 0.000 0.291 216 V C -0.120 175.952 176.094 -0.036 0.000 1.018 216 V CA -0.631 61.646 62.300 -0.039 0.000 0.842 216 V CB 0.984 32.771 31.823 -0.061 0.000 0.996 216 V HN 1.012 nan 8.190 nan 0.000 0.426 217 c N 3.633 122.200 118.600 -0.054 0.000 2.358 217 c HA 0.672 5.244 4.570 0.003 0.000 0.354 217 c C 0.265 174.225 174.090 -0.218 0.000 1.183 217 c CA -0.606 55.622 56.329 -0.168 0.000 2.150 217 c CB 1.188 43.578 42.510 -0.200 0.000 2.361 217 c HN 0.950 nan 8.230 nan 0.000 0.535 218 E N 0.455 120.392 120.200 -0.438 0.000 2.199 218 E HA 0.681 5.033 4.350 0.003 0.000 0.269 218 E C -1.791 174.306 176.600 -0.838 0.000 0.899 218 E CA -0.295 55.865 56.400 -0.399 0.000 0.772 218 E CB 0.981 30.631 29.700 -0.082 0.000 1.155 218 E HN 0.544 nan 8.360 nan 0.000 0.408 219 F N 2.759 122.617 119.950 -0.153 0.000 2.588 219 F HA 0.433 4.961 4.527 0.003 0.000 0.314 219 F C -2.092 173.677 175.800 -0.052 0.000 1.069 219 F CA -2.256 55.722 58.000 -0.036 0.000 0.931 219 F CB 1.522 40.581 39.000 0.097 0.000 1.260 219 F HN 0.365 nan 8.300 nan 0.000 0.465 220 P HA 0.086 nan 4.420 nan 0.000 0.267 220 P C -0.669 176.657 177.300 0.043 0.000 1.195 220 P CA 0.066 63.199 63.100 0.055 0.000 0.773 220 P CB 0.406 32.146 31.700 0.068 0.000 0.837 221 A N 0.000 122.818 122.820 -0.003 0.000 2.254 221 A HA 0.000 4.322 4.320 0.003 0.000 0.244 221 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 221 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486