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 1afb_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 1.830 122.399 120.570 -0.002 0.000 2.113 74 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 74 I C 2.171 178.287 176.117 -0.002 0.000 1.057 74 I CA 2.576 63.875 61.300 -0.002 0.000 1.314 74 I CB -1.640 36.359 38.000 -0.001 0.000 1.022 74 I HN 0.600 nan 8.210 nan 0.000 0.408 75 E N -0.036 120.163 120.200 -0.002 0.000 2.150 75 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 75 E C 2.340 178.939 176.600 -0.002 0.000 0.985 75 E CA 0.872 57.272 56.400 -0.002 0.000 0.814 75 E CB -0.044 29.655 29.700 -0.002 0.000 0.752 75 E HN 0.285 nan 8.360 nan 0.000 0.466 76 V N 1.350 121.262 119.914 -0.002 0.000 2.427 76 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 76 V C 2.069 178.162 176.094 -0.002 0.000 1.051 76 V CA 1.618 63.917 62.300 -0.002 0.000 1.048 76 V CB -0.305 31.517 31.823 -0.002 0.000 0.666 76 V HN 0.166 nan 8.190 nan 0.000 0.456 77 K N -0.467 119.932 120.400 -0.002 0.000 2.057 77 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 77 K C 2.103 178.702 176.600 -0.002 0.000 1.049 77 K CA 1.344 57.630 56.287 -0.002 0.000 0.931 77 K CB -0.335 32.164 32.500 -0.002 0.000 0.714 77 K HN 0.234 nan 8.250 nan 0.000 0.440 78 L N 0.903 122.125 121.223 -0.002 0.000 2.083 78 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 78 L C 2.134 179.002 176.870 -0.002 0.000 1.083 78 L CA 1.654 56.493 54.840 -0.002 0.000 0.752 78 L CB -0.567 41.491 42.059 -0.002 0.000 0.899 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 A N -0.669 122.149 122.820 -0.002 0.000 1.930 79 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 79 A C 2.161 179.743 177.584 -0.003 0.000 1.175 79 A CA 1.725 53.761 52.037 -0.003 0.000 0.627 79 A CB -0.883 18.116 19.000 -0.003 0.000 0.815 79 A HN 0.598 nan 8.150 nan 0.000 0.443 80 N N -0.411 118.287 118.700 -0.003 0.000 2.142 80 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 80 N C 1.747 177.255 175.510 -0.004 0.000 1.023 80 N CA 1.984 55.032 53.050 -0.003 0.000 0.852 80 N CB -0.302 38.183 38.487 -0.003 0.000 0.998 80 N HN 0.335 nan 8.380 nan 0.000 0.424 81 M N 0.564 120.162 119.600 -0.003 0.000 2.144 81 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 81 M C 1.715 178.013 176.300 -0.003 0.000 1.067 81 M CA 1.423 56.721 55.300 -0.003 0.000 1.095 81 M CB -1.015 31.583 32.600 -0.003 0.000 1.365 81 M HN 0.347 nan 8.290 nan 0.000 0.406 82 E N 0.509 120.707 120.200 -0.003 0.000 2.051 82 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 82 E C 2.163 178.761 176.600 -0.004 0.000 0.991 82 E CA 1.373 57.771 56.400 -0.003 0.000 0.799 82 E CB -0.213 29.485 29.700 -0.003 0.000 0.748 82 E HN 0.539 nan 8.360 nan 0.000 0.449 83 A N 1.677 124.494 122.820 -0.004 0.000 1.933 83 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 83 A C 2.021 179.602 177.584 -0.005 0.000 1.175 83 A CA 1.245 53.279 52.037 -0.005 0.000 0.628 83 A CB -0.285 18.712 19.000 -0.005 0.000 0.814 83 A HN 0.085 nan 8.150 nan 0.000 0.444 84 E N 0.032 120.229 120.200 -0.005 0.000 2.051 84 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 84 E C 2.031 178.628 176.600 -0.006 0.000 0.991 84 E CA 1.246 57.643 56.400 -0.005 0.000 0.799 84 E CB -0.450 29.247 29.700 -0.005 0.000 0.748 84 E HN 0.727 nan 8.360 nan 0.000 0.449 85 I N 1.808 122.375 120.570 -0.005 0.000 2.179 85 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 85 I C 2.071 178.185 176.117 -0.005 0.000 1.088 85 I CA 0.955 62.252 61.300 -0.005 0.000 1.357 85 I CB -0.363 37.634 38.000 -0.004 0.000 1.051 85 I HN 0.037 nan 8.210 nan 0.000 0.409 86 N N 0.382 119.079 118.700 -0.005 0.000 2.104 86 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 86 N C 1.848 177.354 175.510 -0.007 0.000 1.024 86 N CA 1.856 54.903 53.050 -0.005 0.000 0.853 86 N CB -0.656 37.828 38.487 -0.005 0.000 1.008 86 N HN 0.321 nan 8.380 nan 0.000 0.424 87 T N 1.728 116.278 114.554 -0.007 0.000 2.788 87 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 87 T C 2.107 176.802 174.700 -0.009 0.000 1.044 87 T CA 0.534 62.629 62.100 -0.009 0.000 1.139 87 T CB -0.141 68.722 68.868 -0.008 0.000 0.867 87 T HN 0.148 nan 8.240 nan 0.000 0.454 88 L N 0.346 121.564 121.223 -0.008 0.000 2.093 88 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 88 L C 2.668 179.532 176.870 -0.009 0.000 1.085 88 L CA 1.252 56.087 54.840 -0.009 0.000 0.755 88 L CB -0.386 41.669 42.059 -0.008 0.000 0.904 88 L HN 0.217 nan 8.230 nan 0.000 0.435 89 K N -0.362 120.033 120.400 -0.007 0.000 2.032 89 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 89 K C 2.278 178.873 176.600 -0.008 0.000 1.048 89 K CA 1.755 58.038 56.287 -0.007 0.000 0.927 89 K CB -0.160 32.337 32.500 -0.005 0.000 0.712 89 K HN 0.182 nan 8.250 nan 0.000 0.441 90 S N 1.164 116.858 115.700 -0.010 0.000 2.368 90 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 90 S C 1.752 176.343 174.600 -0.014 0.000 1.030 90 S CA 1.241 59.434 58.200 -0.012 0.000 0.999 90 S CB -0.077 63.115 63.200 -0.013 0.000 0.844 90 S HN 0.276 nan 8.310 nan 0.000 0.459 91 K N 0.606 120.998 120.400 -0.014 0.000 2.057 91 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 91 K C 2.101 178.692 176.600 -0.015 0.000 1.050 91 K CA 0.919 57.197 56.287 -0.015 0.000 0.935 91 K CB -0.350 32.142 32.500 -0.014 0.000 0.715 91 K HN 0.182 nan 8.250 nan 0.000 0.439 92 L N 2.060 123.275 121.223 -0.013 0.000 2.093 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 92 L C 1.774 178.638 176.870 -0.011 0.000 1.085 92 L CA 1.755 56.587 54.840 -0.013 0.000 0.755 92 L CB -0.275 41.777 42.059 -0.012 0.000 0.904 92 L HN 0.130 nan 8.230 nan 0.000 0.435 93 E N -0.745 119.449 120.200 -0.010 0.000 2.077 93 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 93 E C 2.101 178.693 176.600 -0.013 0.000 0.989 93 E CA 1.385 57.780 56.400 -0.008 0.000 0.800 93 E CB -0.317 29.377 29.700 -0.009 0.000 0.746 93 E HN 0.415 nan 8.360 nan 0.000 0.452 94 L N 0.928 122.140 121.223 -0.019 0.000 2.083 94 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 94 L C 2.184 179.043 176.870 -0.018 0.000 1.083 94 L CA 1.853 56.677 54.840 -0.026 0.000 0.752 94 L CB -0.657 41.384 42.059 -0.030 0.000 0.899 94 L HN 0.006 nan 8.230 nan 0.000 0.433 95 T N -0.189 114.359 114.554 -0.010 0.000 2.746 95 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 95 T C 1.708 176.422 174.700 0.022 0.000 1.039 95 T CA 2.002 64.102 62.100 0.000 0.000 1.142 95 T CB -0.454 68.406 68.868 -0.013 0.000 0.866 95 T HN 0.520 nan 8.240 nan 0.000 0.444 96 N N 0.388 119.096 118.700 0.013 0.000 2.120 96 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 96 N C 2.008 177.535 175.510 0.029 0.000 1.024 96 N CA 0.881 53.951 53.050 0.033 0.000 0.852 96 N CB -0.010 38.487 38.487 0.016 0.000 1.003 96 N HN 0.351 nan 8.380 nan 0.000 0.424 97 K N 0.632 121.031 120.400 -0.002 0.000 2.032 97 K HA -0.152 4.167 4.320 -0.000 0.000 0.209 97 K C 2.000 178.591 176.600 -0.015 0.000 1.048 97 K CA 0.935 57.204 56.287 -0.030 0.000 0.927 97 K CB -0.284 32.185 32.500 -0.051 0.000 0.712 97 K HN 0.095 nan 8.250 nan 0.000 0.441 98 L N 0.950 122.175 121.223 0.004 0.000 2.046 98 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 98 L C 2.319 179.260 176.870 0.118 0.000 1.077 98 L CA 1.833 56.702 54.840 0.047 0.000 0.747 98 L CB -0.664 41.413 42.059 0.030 0.000 0.896 98 L HN 0.307 nan 8.230 nan 0.000 0.432 99 H N -0.716 118.351 119.070 -0.005 0.000 2.353 99 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 99 H C 1.955 177.240 175.328 -0.071 0.000 1.090 99 H CA 1.300 57.336 56.048 -0.021 0.000 1.327 99 H CB 0.333 30.075 29.762 -0.033 0.000 1.383 99 H HN 0.485 nan 8.280 nan 0.000 0.508 100 A N 0.824 123.521 122.820 -0.204 0.000 1.902 100 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 100 A C 2.306 179.626 177.584 -0.440 0.000 1.181 100 A CA 1.406 53.130 52.037 -0.521 0.000 0.623 100 A CB -1.195 17.487 19.000 -0.529 0.000 0.818 100 A HN 0.548 nan 8.150 nan 0.000 0.443 101 F N 1.424 121.173 119.950 -0.335 0.000 2.134 101 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 101 F C 2.473 178.152 175.800 -0.203 0.000 1.097 101 F CA 1.961 59.818 58.000 -0.238 0.000 1.264 101 F CB -0.312 38.599 39.000 -0.150 0.000 1.001 101 F HN 0.192 nan 8.300 nan 0.000 0.479 102 S N 0.322 115.954 115.700 -0.114 0.000 2.423 102 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 102 S C 1.722 176.169 174.600 -0.255 0.000 1.014 102 S CA 1.317 59.407 58.200 -0.183 0.000 0.965 102 S CB -0.373 62.808 63.200 -0.032 0.000 0.785 102 S HN 0.404 nan 8.310 nan 0.000 0.495 103 M N 0.748 120.147 119.600 -0.335 0.000 2.633 103 M HA 0.179 4.659 4.480 -0.000 0.000 0.226 103 M C 1.319 177.512 176.300 -0.179 0.000 1.137 103 M CA 0.275 55.426 55.300 -0.249 0.000 1.020 103 M CB -0.131 32.311 32.600 -0.264 0.000 1.675 103 M HN 0.436 nan 8.290 nan 0.000 0.500 104 G N 1.775 110.411 108.800 -0.274 0.000 2.143 104 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 104 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 104 G C 0.071 174.843 174.900 -0.213 0.000 0.991 104 G CA -0.020 44.941 45.100 -0.232 0.000 0.689 104 G HN 0.519 nan 8.290 nan 0.000 0.522 105 K N 0.664 120.844 120.400 -0.367 0.000 2.416 105 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 105 K C 0.334 176.831 176.600 -0.172 0.000 1.037 105 K CA -0.199 55.863 56.287 -0.375 0.000 0.995 105 K CB 0.264 32.260 32.500 -0.841 0.000 0.938 105 K HN 0.003 nan 8.250 nan 0.000 0.475 106 K N 2.123 122.479 120.400 -0.074 0.000 2.144 106 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 106 K C -0.243 176.352 176.600 -0.008 0.000 1.005 106 K CA -0.391 55.882 56.287 -0.024 0.000 0.932 106 K CB 1.417 33.917 32.500 -0.000 0.000 1.021 106 K HN 0.557 nan 8.250 nan 0.000 0.462 107 S N 0.729 116.436 115.700 0.011 0.000 2.626 107 S HA 0.079 4.549 4.470 -0.000 0.000 0.303 107 S C 1.214 175.819 174.600 0.009 0.000 1.256 107 S CA 0.966 59.173 58.200 0.012 0.000 1.069 107 S CB -0.277 62.933 63.200 0.017 0.000 0.807 107 S HN 0.816 nan 8.310 nan 0.000 0.500 108 G N 2.959 111.764 108.800 0.008 0.000 2.212 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 108 G C -0.099 174.811 174.900 0.016 0.000 1.002 108 G CA 0.550 45.657 45.100 0.012 0.000 0.729 108 G HN 0.612 nan 8.290 nan 0.000 0.517 109 K N 0.015 120.427 120.400 0.020 0.000 2.318 109 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 109 K C 0.573 177.196 176.600 0.038 0.000 0.942 109 K CA -0.906 55.395 56.287 0.023 0.000 0.808 109 K CB 1.839 34.354 32.500 0.026 0.000 1.189 109 K HN 0.390 nan 8.250 nan 0.000 0.428 110 K N 1.239 121.634 120.400 -0.008 0.000 2.230 110 K HA 0.277 4.597 4.320 -0.000 0.000 0.253 110 K C -0.445 176.066 176.600 -0.149 0.000 1.008 110 K CA -0.244 56.003 56.287 -0.068 0.000 0.910 110 K CB 0.214 32.590 32.500 -0.207 0.000 0.994 110 K HN 0.437 nan 8.250 nan 0.000 0.495 111 F N -1.326 118.345 119.950 -0.466 0.000 2.613 111 F HA 0.648 5.175 4.527 -0.000 0.000 0.314 111 F C -1.636 173.789 175.800 -0.625 0.000 1.075 111 F CA -1.825 55.871 58.000 -0.507 0.000 0.945 111 F CB 0.936 39.837 39.000 -0.165 0.000 1.310 111 F HN 0.319 nan 8.300 nan 0.000 0.467 112 F N 1.530 121.532 119.950 0.085 0.000 2.495 112 F HA 0.793 5.320 4.527 -0.000 0.000 0.327 112 F C -0.483 175.362 175.800 0.076 0.000 1.103 112 F CA -1.282 56.712 58.000 -0.010 0.000 0.949 112 F CB 2.052 41.051 39.000 -0.002 0.000 1.142 112 F HN 0.443 nan 8.300 nan 0.000 0.457 113 V N 0.879 120.922 119.914 0.215 0.000 2.925 113 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 113 V C -0.507 175.643 176.094 0.093 0.000 1.104 113 V CA -0.679 61.728 62.300 0.178 0.000 0.954 113 V CB 2.158 34.120 31.823 0.230 0.000 1.022 113 V HN 0.850 nan 8.190 nan 0.000 0.427 114 T N 0.956 115.504 114.554 -0.009 0.000 2.894 114 T HA 0.380 4.730 4.350 -0.000 0.000 0.309 114 T C 0.005 174.607 174.700 -0.164 0.000 1.208 114 T CA -0.305 61.722 62.100 -0.122 0.000 1.016 114 T CB 1.674 70.368 68.868 -0.290 0.000 1.192 114 T HN 0.877 nan 8.240 nan 0.000 0.491 115 N N 1.461 120.104 118.700 -0.096 0.000 2.236 115 N HA 0.106 4.846 4.740 -0.000 0.000 0.196 115 N C 0.291 175.832 175.510 0.052 0.000 1.114 115 N CA 0.228 53.278 53.050 -0.000 0.000 0.859 115 N CB -0.556 37.960 38.487 0.048 0.000 0.982 115 N HN 0.946 nan 8.380 nan 0.000 0.493 116 H N -1.185 117.917 119.070 0.053 0.000 3.022 116 H HA -0.153 4.402 4.556 -0.000 0.000 0.258 116 H C -0.681 174.667 175.328 0.034 0.000 1.212 116 H CA 1.107 57.179 56.048 0.040 0.000 1.126 116 H CB -1.639 28.142 29.762 0.032 0.000 1.267 116 H HN 0.539 nan 8.280 nan 0.000 0.345 117 E N 1.391 121.648 120.200 0.095 0.000 2.249 117 E HA 0.348 4.697 4.350 -0.000 0.000 0.280 117 E C -0.189 176.452 176.600 0.068 0.000 1.016 117 E CA -0.775 55.671 56.400 0.076 0.000 0.830 117 E CB 0.821 30.557 29.700 0.061 0.000 1.081 117 E HN 0.270 nan 8.360 nan 0.000 0.395 118 R N 4.585 125.116 120.500 0.052 0.000 2.312 118 R HA 0.506 4.846 4.340 -0.000 0.000 0.311 118 R C -0.066 176.273 176.300 0.065 0.000 1.004 118 R CA -0.257 55.868 56.100 0.041 0.000 0.902 118 R CB 1.182 31.466 30.300 -0.028 0.000 1.073 118 R HN 0.577 nan 8.270 nan 0.000 0.457 119 M N 0.042 119.721 119.600 0.133 0.000 2.833 119 M HA 0.530 5.010 4.480 -0.000 0.000 0.270 119 M C -3.003 173.469 176.300 0.286 0.000 1.209 119 M CA -2.552 52.836 55.300 0.146 0.000 0.826 119 M CB 2.267 34.927 32.600 0.100 0.000 1.657 119 M HN 0.139 nan 8.290 nan 0.000 0.492 120 P HA 0.165 nan 4.420 nan 0.000 0.272 120 P C 0.028 177.365 177.300 0.060 0.000 1.223 120 P CA -0.283 62.955 63.100 0.231 0.000 0.784 120 P CB 0.322 32.089 31.700 0.111 0.000 0.923 121 F N 2.467 122.117 119.950 -0.500 0.000 2.115 121 F HA -0.298 4.229 4.527 -0.000 0.000 0.300 121 F C 2.210 177.812 175.800 -0.331 0.000 1.092 121 F CA 2.651 60.169 58.000 -0.804 0.000 1.245 121 F CB -0.996 37.395 39.000 -1.014 0.000 0.995 121 F HN 0.310 nan 8.300 nan 0.000 0.481 122 S N -0.092 115.476 115.700 -0.220 0.000 2.383 122 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 122 S C 1.992 176.453 174.600 -0.232 0.000 1.030 122 S CA 1.235 59.295 58.200 -0.234 0.000 1.002 122 S CB -0.556 62.592 63.200 -0.087 0.000 0.829 122 S HN 0.332 nan 8.310 nan 0.000 0.467 123 K N 1.303 121.615 120.400 -0.147 0.000 2.057 123 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 123 K C 2.319 178.844 176.600 -0.125 0.000 1.050 123 K CA 1.028 57.258 56.287 -0.095 0.000 0.935 123 K CB -1.284 31.201 32.500 -0.024 0.000 0.715 123 K HN 0.414 nan 8.250 nan 0.000 0.439 124 V N 2.080 121.896 119.914 -0.164 0.000 2.295 124 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 124 V C 2.386 178.323 176.094 -0.262 0.000 1.049 124 V CA 1.672 63.879 62.300 -0.154 0.000 1.024 124 V CB -0.413 31.352 31.823 -0.096 0.000 0.648 124 V HN 0.317 nan 8.190 nan 0.000 0.447 125 K N 0.140 120.254 120.400 -0.477 0.000 2.032 125 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 125 K C 2.318 178.774 176.600 -0.240 0.000 1.048 125 K CA 1.630 57.656 56.287 -0.435 0.000 0.927 125 K CB -0.443 31.709 32.500 -0.580 0.000 0.712 125 K HN 0.484 nan 8.250 nan 0.000 0.441 126 A N 1.337 124.039 122.820 -0.196 0.000 1.898 126 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 126 A C 2.069 179.603 177.584 -0.083 0.000 1.181 126 A CA 1.081 53.047 52.037 -0.117 0.000 0.620 126 A CB -0.474 18.470 19.000 -0.093 0.000 0.819 126 A HN 0.233 nan 8.150 nan 0.000 0.442 127 L N -0.036 121.140 121.223 -0.080 0.000 2.017 127 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 127 L C 2.452 179.301 176.870 -0.035 0.000 1.073 127 L CA 2.232 57.048 54.840 -0.041 0.000 0.745 127 L CB -1.062 40.981 42.059 -0.025 0.000 0.894 127 L HN 0.465 nan 8.230 nan 0.000 0.432 128 c N -0.924 117.630 118.600 -0.076 0.000 2.425 128 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 128 c C 2.878 176.919 174.090 -0.082 0.000 1.280 128 c CA 1.033 57.304 56.329 -0.096 0.000 1.744 128 c CB -1.225 41.184 42.510 -0.168 0.000 1.989 128 c HN 0.643 nan 8.230 nan 0.000 0.491 129 S N 0.314 115.963 115.700 -0.084 0.000 2.359 129 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 129 S C 1.826 176.414 174.600 -0.019 0.000 1.035 129 S CA 1.521 59.685 58.200 -0.060 0.000 1.018 129 S CB -0.460 62.699 63.200 -0.068 0.000 0.876 129 S HN 0.747 nan 8.310 nan 0.000 0.448 130 E N 0.612 120.805 120.200 -0.012 0.000 2.265 130 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 130 E C 1.211 177.837 176.600 0.043 0.000 0.996 130 E CA 0.637 57.043 56.400 0.010 0.000 0.832 130 E CB -0.039 29.664 29.700 0.004 0.000 0.756 130 E HN 0.460 nan 8.360 nan 0.000 0.491 131 L N 0.039 121.308 121.223 0.076 0.000 2.607 131 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 131 L C 0.200 177.215 176.870 0.241 0.000 1.123 131 L CA -0.249 54.691 54.840 0.167 0.000 0.890 131 L CB 0.302 42.526 42.059 0.275 0.000 1.103 131 L HN 0.004 nan 8.230 nan 0.000 0.468 132 R N 0.089 120.664 120.500 0.126 0.000 3.656 132 R HA -0.127 4.213 4.340 -0.000 0.000 0.297 132 R C 0.183 176.537 176.300 0.091 0.000 1.166 132 R CA 0.752 56.916 56.100 0.105 0.000 0.799 132 R CB -2.540 27.833 30.300 0.121 0.000 1.285 132 R HN 0.504 nan 8.270 nan 0.000 0.477 133 G N -1.203 107.546 108.800 -0.084 0.000 3.175 133 G HA2 0.773 4.732 3.960 -0.000 0.000 0.255 133 G HA3 0.773 4.732 3.960 -0.000 0.000 0.255 133 G C -0.376 174.303 174.900 -0.367 0.000 1.352 133 G CA 0.351 45.134 45.100 -0.529 0.000 1.037 133 G HN 0.232 nan 8.290 nan 0.000 0.556 134 T N -3.259 111.035 114.554 -0.434 0.000 2.883 134 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 134 T C -0.564 174.011 174.700 -0.207 0.000 1.117 134 T CA -0.621 61.334 62.100 -0.242 0.000 1.006 134 T CB 1.419 70.188 68.868 -0.165 0.000 1.191 134 T HN 0.543 nan 8.240 nan 0.000 0.508 135 V N 1.957 121.802 119.914 -0.116 0.000 2.529 135 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 135 V C 1.398 177.494 176.094 0.003 0.000 1.028 135 V CA -0.293 61.981 62.300 -0.044 0.000 1.074 135 V CB -0.141 31.699 31.823 0.029 0.000 0.958 135 V HN 1.271 nan 8.190 nan 0.000 0.481 136 A N 7.098 129.932 122.820 0.023 0.000 2.591 136 A HA 0.238 4.558 4.320 -0.000 0.000 0.244 136 A C -0.140 177.452 177.584 0.013 0.000 1.031 136 A CA 0.579 52.657 52.037 0.069 0.000 0.767 136 A CB -0.476 18.515 19.000 -0.015 0.000 0.942 136 A HN 0.746 nan 8.150 nan 0.000 0.514 137 I N 4.958 125.571 120.570 0.071 0.000 2.447 137 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 137 I C -2.510 173.650 176.117 0.072 0.000 1.023 137 I CA -2.111 59.216 61.300 0.045 0.000 1.083 137 I CB 2.603 40.624 38.000 0.036 0.000 1.245 137 I HN 0.376 nan 8.210 nan 0.000 0.434 138 P HA 0.326 nan 4.420 nan 0.000 0.287 138 P C -0.112 177.333 177.300 0.243 0.000 1.281 138 P CA -0.587 62.603 63.100 0.150 0.000 0.781 138 P CB 0.880 32.779 31.700 0.332 0.000 0.903 139 R N 2.038 122.570 120.500 0.053 0.000 2.334 139 R HA 0.221 4.561 4.340 -0.000 0.000 0.212 139 R C 0.197 176.370 176.300 -0.212 0.000 0.897 139 R CA 0.260 56.383 56.100 0.038 0.000 1.056 139 R CB -0.371 29.923 30.300 -0.009 0.000 1.046 139 R HN 0.635 nan 8.270 nan 0.000 0.513 140 N N -2.623 115.723 118.700 -0.589 0.000 3.116 140 N HA 0.233 4.973 4.740 -0.000 0.000 0.244 140 N C 0.113 175.018 175.510 -1.008 0.000 1.485 140 N CA -0.121 52.372 53.050 -0.929 0.000 0.884 140 N CB 0.290 38.570 38.487 -0.344 0.000 1.415 140 N HN -0.209 nan 8.380 nan 0.000 0.524 141 A N -0.432 121.978 122.820 -0.683 0.000 1.978 141 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 141 A C 1.745 179.253 177.584 -0.128 0.000 1.170 141 A CA 1.901 53.791 52.037 -0.245 0.000 0.636 141 A CB -0.976 17.993 19.000 -0.051 0.000 0.810 141 A HN 0.825 nan 8.150 nan 0.000 0.448 142 E N 0.103 120.231 120.200 -0.121 0.000 2.031 142 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 142 E C 1.849 178.441 176.600 -0.012 0.000 0.994 142 E CA 1.479 57.853 56.400 -0.042 0.000 0.800 142 E CB -0.201 29.485 29.700 -0.024 0.000 0.752 142 E HN 0.759 nan 8.360 nan 0.000 0.447 143 E N 0.215 120.400 120.200 -0.025 0.000 2.106 143 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 143 E C 1.996 178.540 176.600 -0.093 0.000 0.984 143 E CA 1.068 57.493 56.400 0.042 0.000 0.806 143 E CB -0.193 29.566 29.700 0.100 0.000 0.750 143 E HN 0.240 nan 8.360 nan 0.000 0.458 144 N N 1.090 119.751 118.700 -0.066 0.000 2.120 144 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 144 N C 1.720 177.219 175.510 -0.017 0.000 1.024 144 N CA 1.307 54.370 53.050 0.021 0.000 0.852 144 N CB 0.074 38.685 38.487 0.207 0.000 1.003 144 N HN -0.125 nan 8.380 nan 0.000 0.424 145 K N 0.420 120.814 120.400 -0.009 0.000 2.057 145 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 145 K C 1.735 178.329 176.600 -0.011 0.000 1.049 145 K CA 1.355 57.642 56.287 -0.000 0.000 0.931 145 K CB -0.677 31.828 32.500 0.009 0.000 0.714 145 K HN 0.246 nan 8.250 nan 0.000 0.440 146 A N 0.660 123.476 122.820 -0.006 0.000 1.877 146 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 146 A C 2.250 179.797 177.584 -0.063 0.000 1.186 146 A CA 1.776 53.840 52.037 0.045 0.000 0.620 146 A CB -0.695 18.437 19.000 0.220 0.000 0.822 146 A HN 0.340 nan 8.150 nan 0.000 0.443 147 I N 0.328 120.701 120.570 -0.329 0.000 2.226 147 I HA -0.350 3.819 4.170 -0.000 0.000 0.245 147 I C 2.869 178.889 176.117 -0.162 0.000 1.100 147 I CA 1.841 62.886 61.300 -0.426 0.000 1.374 147 I CB -0.518 37.112 38.000 -0.617 0.000 1.057 147 I HN 0.643 nan 8.210 nan 0.000 0.413 148 Q N 0.556 120.299 119.800 -0.097 0.000 2.167 148 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 148 Q C 1.763 177.762 176.000 -0.001 0.000 0.970 148 Q CA 1.118 56.901 55.803 -0.034 0.000 0.855 148 Q CB -0.280 28.454 28.738 -0.008 0.000 0.911 148 Q HN 0.402 nan 8.270 nan 0.000 0.438 149 E N 0.861 121.064 120.200 0.006 0.000 2.072 149 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 149 E C 2.241 178.877 176.600 0.059 0.000 0.985 149 E CA 1.229 57.649 56.400 0.035 0.000 0.801 149 E CB -0.091 29.634 29.700 0.042 0.000 0.750 149 E HN 0.292 nan 8.360 nan 0.000 0.452 150 V N 1.418 121.367 119.914 0.058 0.000 2.379 150 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 150 V C 2.398 178.538 176.094 0.077 0.000 1.044 150 V CA 1.717 64.066 62.300 0.083 0.000 1.036 150 V CB -0.757 31.129 31.823 0.105 0.000 0.664 150 V HN 0.226 nan 8.190 nan 0.000 0.453 151 A N -1.351 121.490 122.820 0.036 0.000 1.897 151 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 151 A C 1.766 179.427 177.584 0.127 0.000 1.181 151 A CA 1.696 53.760 52.037 0.044 0.000 0.620 151 A CB -0.176 18.821 19.000 -0.005 0.000 0.821 151 A HN 0.419 nan 8.150 nan 0.000 0.443 152 K N -2.037 118.417 120.400 0.091 0.000 3.595 152 K HA -0.176 4.144 4.320 -0.000 0.000 0.284 152 K C 0.489 177.121 176.600 0.053 0.000 1.150 152 K CA 1.877 58.211 56.287 0.078 0.000 1.056 152 K CB -2.406 30.153 32.500 0.098 0.000 1.354 152 K HN 0.672 nan 8.250 nan 0.000 0.448 153 T N -0.701 113.887 114.554 0.057 0.000 2.681 153 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 153 T C -1.226 173.488 174.700 0.024 0.000 1.157 153 T CA 0.186 62.309 62.100 0.039 0.000 1.025 153 T CB 1.509 70.405 68.868 0.046 0.000 1.441 153 T HN 0.183 nan 8.240 nan 0.000 0.504 154 S N 1.039 116.758 115.700 0.032 0.000 2.525 154 S HA 0.602 5.072 4.470 -0.000 0.000 0.285 154 S C -0.001 174.591 174.600 -0.012 0.000 1.283 154 S CA -0.372 57.834 58.200 0.009 0.000 1.072 154 S CB 0.059 63.302 63.200 0.072 0.000 0.867 154 S HN 1.075 nan 8.310 nan 0.000 0.492 155 A N 3.001 125.750 122.820 -0.118 0.000 2.435 155 A HA 0.753 5.073 4.320 -0.000 0.000 0.304 155 A C -0.632 176.842 177.584 -0.183 0.000 1.064 155 A CA -0.886 51.085 52.037 -0.110 0.000 0.727 155 A CB 0.645 19.616 19.000 -0.049 0.000 1.284 155 A HN 0.677 nan 8.150 nan 0.000 0.415 156 F N 0.760 120.712 119.950 0.004 0.000 2.459 156 F HA 0.454 4.981 4.527 -0.000 0.000 0.346 156 F C 0.539 176.303 175.800 -0.060 0.000 1.128 156 F CA 0.292 58.284 58.000 -0.014 0.000 1.268 156 F CB 0.651 39.782 39.000 0.219 0.000 1.161 156 F HN 0.340 nan 8.300 nan 0.000 0.583 157 L N 1.209 122.481 121.223 0.082 0.000 2.322 157 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 157 L C 0.852 177.766 176.870 0.073 0.000 1.012 157 L CA -1.033 53.763 54.840 -0.074 0.000 0.815 157 L CB 1.577 43.381 42.059 -0.425 0.000 1.295 157 L HN 0.719 nan 8.230 nan 0.000 0.438 158 G N 2.656 111.517 108.800 0.102 0.000 3.401 158 G HA2 0.458 4.418 3.960 -0.000 0.000 0.251 158 G HA3 0.458 4.418 3.960 -0.000 0.000 0.251 158 G C -0.220 174.786 174.900 0.176 0.000 0.960 158 G CA 0.123 45.352 45.100 0.215 0.000 1.900 158 G HN 0.342 nan 8.290 nan 0.000 0.645 159 I N 0.749 121.346 120.570 0.045 0.000 2.607 159 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 159 I C -0.288 175.846 176.117 0.028 0.000 1.129 159 I CA -0.670 60.653 61.300 0.037 0.000 1.042 159 I CB 2.826 40.780 38.000 -0.076 0.000 1.242 159 I HN 0.222 nan 8.210 nan 0.000 0.421 160 T N -0.045 114.564 114.554 0.091 0.000 2.853 160 T HA 0.376 4.726 4.350 -0.000 0.000 0.311 160 T C -0.991 173.607 174.700 -0.171 0.000 1.307 160 T CA -0.744 61.364 62.100 0.013 0.000 1.019 160 T CB 2.057 70.829 68.868 -0.160 0.000 1.264 160 T HN 0.638 nan 8.240 nan 0.000 0.497 161 D N -0.250 119.823 120.400 -0.544 0.000 2.670 161 D HA 0.175 4.815 4.640 -0.000 0.000 0.255 161 D C 0.693 176.780 176.300 -0.354 0.000 1.286 161 D CA -0.441 53.132 54.000 -0.712 0.000 0.830 161 D CB 0.213 40.149 40.800 -1.440 0.000 1.065 161 D HN 0.751 nan 8.370 nan 0.000 0.486 162 E N -0.039 120.036 120.200 -0.209 0.000 2.150 162 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 162 E C 1.765 178.311 176.600 -0.090 0.000 0.985 162 E CA 0.654 56.982 56.400 -0.120 0.000 0.814 162 E CB 0.456 30.116 29.700 -0.066 0.000 0.752 162 E HN 0.161 nan 8.360 nan 0.000 0.466 163 V N 0.539 120.400 119.914 -0.088 0.000 2.379 163 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 163 V C 0.837 176.890 176.094 -0.068 0.000 1.044 163 V CA 1.276 63.540 62.300 -0.059 0.000 1.036 163 V CB 0.181 31.980 31.823 -0.039 0.000 0.664 163 V HN 0.129 nan 8.190 nan 0.000 0.453 164 T N 0.191 114.685 114.554 -0.101 0.000 3.186 164 T HA 0.260 4.610 4.350 -0.000 0.000 0.320 164 T C -0.735 173.880 174.700 -0.142 0.000 0.955 164 T CA -0.485 61.559 62.100 -0.093 0.000 1.030 164 T CB 1.686 70.514 68.868 -0.067 0.000 1.013 164 T HN 0.244 nan 8.240 nan 0.000 0.454 165 E N 1.842 121.968 120.200 -0.123 0.000 2.765 165 E HA 0.282 4.632 4.350 -0.000 0.000 0.256 165 E C 1.440 177.958 176.600 -0.136 0.000 0.935 165 E CA 1.901 58.218 56.400 -0.139 0.000 0.954 165 E CB -0.401 29.256 29.700 -0.073 0.000 0.908 165 E HN 0.955 nan 8.360 nan 0.000 0.500 166 G N 3.716 112.399 108.800 -0.195 0.000 2.258 166 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.233 166 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.233 166 G C 0.246 175.099 174.900 -0.079 0.000 1.006 166 G CA 0.315 45.357 45.100 -0.097 0.000 0.620 166 G HN 0.640 nan 8.290 nan 0.000 0.511 167 Q N 0.567 120.270 119.800 -0.161 0.000 2.466 167 Q HA 0.630 4.970 4.340 -0.000 0.000 0.242 167 Q C -0.697 175.211 176.000 -0.154 0.000 1.046 167 Q CA -0.903 54.856 55.803 -0.073 0.000 0.841 167 Q CB 0.004 28.714 28.738 -0.047 0.000 1.193 167 Q HN 0.203 nan 8.270 nan 0.000 0.508 168 F N 3.490 123.465 119.950 0.041 0.000 2.484 168 F HA 0.268 4.795 4.527 -0.000 0.000 0.360 168 F C 0.515 176.285 175.800 -0.051 0.000 1.101 168 F CA 0.312 58.338 58.000 0.044 0.000 1.251 168 F CB 0.667 39.784 39.000 0.195 0.000 1.132 168 F HN 0.396 nan 8.300 nan 0.000 0.570 169 M N 2.701 122.319 119.600 0.030 0.000 2.619 169 M HA 0.320 4.800 4.480 -0.000 0.000 0.297 169 M C -1.110 175.139 176.300 -0.086 0.000 1.229 169 M CA -1.018 54.234 55.300 -0.080 0.000 0.860 169 M CB 1.752 34.340 32.600 -0.020 0.000 1.741 169 M HN 0.312 nan 8.290 nan 0.000 0.462 170 Y N 0.317 120.681 120.300 0.106 0.000 2.346 170 Y HA 0.155 4.705 4.550 -0.000 0.000 0.330 170 Y C 1.678 177.622 175.900 0.074 0.000 1.178 170 Y CA -0.286 57.866 58.100 0.086 0.000 1.331 170 Y CB 0.259 38.766 38.460 0.078 0.000 1.253 170 Y HN 0.511 nan 8.280 nan 0.000 0.529 171 V N -0.705 119.356 119.914 0.245 0.000 2.594 171 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 171 V C 1.379 177.553 176.094 0.134 0.000 1.069 171 V CA 2.136 64.542 62.300 0.176 0.000 1.082 171 V CB -1.443 30.499 31.823 0.198 0.000 0.680 171 V HN 0.928 nan 8.190 nan 0.000 0.469 172 T N -2.206 112.440 114.554 0.153 0.000 3.148 172 T HA 0.494 4.844 4.350 -0.000 0.000 0.253 172 T C 1.022 175.791 174.700 0.115 0.000 1.134 172 T CA 0.533 62.689 62.100 0.093 0.000 1.051 172 T CB -0.602 68.287 68.868 0.036 0.000 0.959 172 T HN 1.925 nan 8.240 nan 0.000 0.525 173 G N -0.530 108.372 108.800 0.171 0.000 2.712 173 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 173 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 173 G C 0.033 175.075 174.900 0.236 0.000 1.181 173 G CA -0.565 44.627 45.100 0.155 0.000 0.762 173 G HN 1.891 nan 8.290 nan 0.000 0.641 174 G N 0.077 108.983 108.800 0.176 0.000 2.690 174 G HA2 0.314 4.274 3.960 -0.000 0.000 0.686 174 G HA3 0.314 4.274 3.960 -0.000 0.000 0.686 174 G C -0.207 174.773 174.900 0.133 0.000 1.277 174 G CA 0.311 45.528 45.100 0.195 0.000 0.799 174 G HN 1.397 nan 8.290 nan 0.000 0.613 175 R N -0.492 120.058 120.500 0.084 0.000 2.531 175 R HA 0.606 4.946 4.340 -0.000 0.000 0.273 175 R C 1.188 177.441 176.300 -0.077 0.000 1.070 175 R CA -0.641 55.449 56.100 -0.017 0.000 1.112 175 R CB 0.382 30.705 30.300 0.039 0.000 1.049 175 R HN 0.546 nan 8.270 nan 0.000 0.508 176 L N 1.415 122.515 121.223 -0.205 0.000 2.543 176 L HA -0.034 4.306 4.340 -0.000 0.000 0.285 176 L C 1.228 178.193 176.870 0.159 0.000 1.236 176 L CA 0.654 55.416 54.840 -0.130 0.000 0.871 176 L CB 0.412 42.475 42.059 0.007 0.000 1.121 176 L HN 0.923 nan 8.230 nan 0.000 0.501 177 T N -1.153 113.608 114.554 0.346 0.000 3.003 177 T HA 0.126 4.476 4.350 -0.000 0.000 0.261 177 T C -0.297 174.573 174.700 0.283 0.000 1.003 177 T CA -0.177 62.091 62.100 0.279 0.000 0.917 177 T CB 0.131 69.169 68.868 0.283 0.000 1.084 177 T HN 0.458 nan 8.240 nan 0.000 0.522 178 Y N 1.863 122.257 120.300 0.157 0.000 2.519 178 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 178 Y C -1.429 174.410 175.900 -0.100 0.000 1.089 178 Y CA -1.023 57.098 58.100 0.034 0.000 1.025 178 Y CB 1.904 40.408 38.460 0.073 0.000 1.318 178 Y HN 0.264 nan 8.280 nan 0.000 0.452 179 S N 3.382 118.314 115.700 -1.279 0.000 2.579 179 S HA 0.535 5.005 4.470 -0.000 0.000 0.272 179 S C -1.471 171.900 174.600 -2.049 0.000 1.141 179 S CA -0.886 56.245 58.200 -1.780 0.000 0.843 179 S CB 1.961 64.639 63.200 -0.870 0.000 1.122 179 S HN 0.684 nan 8.310 nan 0.000 0.468 180 N N -0.021 117.177 118.700 -2.503 0.000 2.622 180 N HA 0.267 5.007 4.740 -0.000 0.000 0.293 180 N C -1.746 173.127 175.510 -1.062 0.000 1.788 180 N CA -0.503 51.634 53.050 -1.521 0.000 0.860 180 N CB 0.048 37.740 38.487 -1.325 0.000 1.388 180 N HN 0.739 nan 8.380 nan 0.000 0.496 181 W N 1.920 122.822 121.300 -0.662 0.000 2.231 181 W HA 0.111 4.771 4.660 0.000 0.000 0.341 181 W C 1.287 177.691 176.519 -0.192 0.000 1.298 181 W CA -0.285 56.892 57.345 -0.280 0.000 1.266 181 W CB 0.634 29.962 29.460 -0.219 0.000 1.172 181 W HN -0.008 nan 8.180 nan 0.000 0.568 182 K N 3.497 124.023 120.400 0.211 0.000 2.219 182 K HA 0.049 4.369 4.320 -0.000 0.000 0.258 182 K C 0.408 177.043 176.600 0.058 0.000 1.008 182 K CA -0.621 55.719 56.287 0.088 0.000 0.928 182 K CB 0.483 33.036 32.500 0.088 0.000 0.983 182 K HN 0.382 nan 8.250 nan 0.000 0.484 183 K N 2.396 122.802 120.400 0.008 0.000 2.484 183 K HA -0.137 4.183 4.320 -0.000 0.000 0.280 183 K C -0.780 175.801 176.600 -0.032 0.000 1.013 183 K CA 0.858 57.135 56.287 -0.016 0.000 1.029 183 K CB 0.189 32.675 32.500 -0.024 0.000 0.902 183 K HN 0.748 nan 8.250 nan 0.000 0.481 184 D N 1.611 121.980 120.400 -0.052 0.000 3.090 184 D HA -0.149 4.491 4.640 -0.000 0.000 0.215 184 D C -0.758 175.483 176.300 -0.099 0.000 1.140 184 D CA 1.022 54.978 54.000 -0.073 0.000 0.937 184 D CB -0.506 40.255 40.800 -0.066 0.000 1.108 184 D HN 0.563 nan 8.370 nan 0.000 0.420 185 Q N -0.215 119.516 119.800 -0.115 0.000 2.394 185 Q HA 0.501 4.841 4.340 -0.000 0.000 0.273 185 Q C -2.381 173.300 176.000 -0.531 0.000 1.089 185 Q CA -1.489 54.200 55.803 -0.190 0.000 0.812 185 Q CB 2.471 31.221 28.738 0.021 0.000 1.353 185 Q HN 0.040 nan 8.270 nan 0.000 0.438 186 P HA 0.142 nan 4.420 nan 0.000 0.277 186 P C -0.356 176.795 177.300 -0.249 0.000 1.240 186 P CA -0.081 62.630 63.100 -0.649 0.000 0.798 186 P CB 0.984 32.115 31.700 -0.947 0.000 0.979 187 D N -0.736 119.622 120.400 -0.070 0.000 2.520 187 D HA 0.009 4.649 4.640 -0.000 0.000 0.223 187 D C 0.217 176.598 176.300 0.134 0.000 1.186 187 D CA -0.214 53.799 54.000 0.021 0.000 0.821 187 D CB -0.924 39.886 40.800 0.017 0.000 1.072 187 D HN 0.273 nan 8.370 nan 0.000 0.518 188 D N 0.193 120.695 120.400 0.169 0.000 2.692 188 D HA -0.250 4.390 4.640 -0.000 0.000 0.233 188 D C -0.845 175.637 176.300 0.303 0.000 1.172 188 D CA 0.483 54.611 54.000 0.213 0.000 0.636 188 D CB -1.281 39.603 40.800 0.140 0.000 1.028 188 D HN 0.417 nan 8.370 nan 0.000 0.419 189 W N 0.560 121.941 121.300 0.136 0.000 2.193 189 W HA 0.271 4.931 4.660 -0.000 0.000 0.338 189 W C 0.557 177.193 176.519 0.196 0.000 1.310 189 W CA -0.225 57.214 57.345 0.156 0.000 1.243 189 W CB 0.213 29.764 29.460 0.151 0.000 1.165 189 W HN 0.225 nan 8.180 nan 0.000 0.566 190 Y N 2.860 122.855 120.300 -0.507 0.000 2.483 190 Y HA 0.218 4.768 4.550 0.000 0.000 0.258 190 Y C 2.084 177.174 175.900 -1.350 0.000 1.083 190 Y CA 1.122 58.770 58.100 -0.753 0.000 1.283 190 Y CB 0.005 38.224 38.460 -0.402 0.000 1.178 190 Y HN 0.560 nan 8.280 nan 0.000 0.515 191 G N -0.327 107.447 108.800 -1.710 0.000 2.615 191 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.213 191 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.213 191 G C 0.959 175.020 174.900 -1.398 0.000 1.135 191 G CA 1.129 45.357 45.100 -1.452 0.000 0.772 191 G HN 0.726 nan 8.290 nan 0.000 0.542 192 H N -2.085 116.205 119.070 -1.299 0.000 2.555 192 H HA 0.306 4.862 4.556 -0.000 0.000 0.269 192 H C 2.077 177.263 175.328 -0.237 0.000 0.988 192 H CA 0.093 55.873 56.048 -0.448 0.000 1.178 192 H CB -0.402 29.305 29.762 -0.092 0.000 1.373 192 H HN 0.240 nan 8.280 nan 0.000 0.588 193 G N 0.634 109.154 108.800 -0.466 0.000 2.196 193 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.268 193 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.268 193 G C 1.001 175.857 174.900 -0.073 0.000 0.975 193 G CA 0.673 45.652 45.100 -0.202 0.000 0.648 193 G HN 0.511 nan 8.290 nan 0.000 0.538 194 L N 0.824 122.139 121.223 0.154 0.000 2.610 194 L HA 0.412 4.752 4.340 -0.000 0.000 0.232 194 L C 1.640 178.511 176.870 0.002 0.000 1.149 194 L CA 0.652 55.565 54.840 0.122 0.000 0.872 194 L CB -0.479 41.656 42.059 0.126 0.000 0.992 194 L HN 1.117 nan 8.230 nan 0.000 0.447 195 G N -0.627 108.042 108.800 -0.219 0.000 2.777 195 G HA2 0.234 4.194 3.960 -0.000 0.000 0.686 195 G HA3 0.234 4.194 3.960 -0.000 0.000 0.686 195 G C 0.127 174.826 174.900 -0.336 0.000 1.177 195 G CA -0.565 44.334 45.100 -0.335 0.000 0.775 195 G HN 0.661 nan 8.290 nan 0.000 0.613 196 G N -0.094 108.438 108.800 -0.447 0.000 2.855 196 G HA2 0.461 4.421 3.960 -0.000 0.000 0.352 196 G HA3 0.461 4.421 3.960 -0.000 0.000 0.352 196 G C 1.306 176.104 174.900 -0.170 0.000 1.415 196 G CA 0.737 45.759 45.100 -0.130 0.000 0.871 196 G HN 2.453 nan 8.290 nan 0.000 0.543 197 G N -1.042 107.810 108.800 0.087 0.000 3.229 197 G HA2 0.580 4.540 3.960 -0.000 0.000 0.165 197 G HA3 0.580 4.540 3.960 -0.000 0.000 0.165 197 G C -0.123 174.919 174.900 0.236 0.000 1.753 197 G CA 0.487 45.701 45.100 0.189 0.000 1.054 197 G HN 0.871 nan 8.290 nan 0.000 0.544 198 E N -0.091 120.221 120.200 0.187 0.000 2.283 198 E HA 0.281 4.631 4.350 -0.000 0.000 0.258 198 E C -1.194 175.494 176.600 0.147 0.000 0.893 198 E CA -0.405 56.088 56.400 0.155 0.000 0.798 198 E CB 2.089 31.923 29.700 0.223 0.000 1.242 198 E HN 0.234 nan 8.360 nan 0.000 0.414 199 D N 0.921 121.365 120.400 0.074 0.000 2.433 199 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 199 D C -0.059 176.268 176.300 0.045 0.000 1.114 199 D CA 0.183 54.193 54.000 0.017 0.000 0.837 199 D CB 0.457 41.214 40.800 -0.072 0.000 0.984 199 D HN 0.248 nan 8.370 nan 0.000 0.505 200 c N 0.071 118.697 118.600 0.043 0.000 2.407 200 c HA 0.734 5.304 4.570 -0.000 0.000 0.366 200 c C 0.093 174.246 174.090 0.104 0.000 1.213 200 c CA -0.655 55.622 56.329 -0.088 0.000 2.011 200 c CB 2.043 44.380 42.510 -0.288 0.000 2.306 200 c HN -0.093 nan 8.230 nan 0.000 0.527 201 V N 1.427 121.342 119.914 0.001 0.000 2.656 201 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 201 V C -0.071 175.920 176.094 -0.172 0.000 1.051 201 V CA -0.278 61.969 62.300 -0.089 0.000 0.893 201 V CB 2.092 33.726 31.823 -0.315 0.000 0.999 201 V HN 1.048 nan 8.190 nan 0.000 0.426 202 T N 1.873 116.261 114.554 -0.278 0.000 2.863 202 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 202 T C -0.575 173.924 174.700 -0.334 0.000 1.009 202 T CA -0.516 61.353 62.100 -0.385 0.000 0.989 202 T CB 1.954 70.448 68.868 -0.624 0.000 1.004 202 T HN 0.604 nan 8.240 nan 0.000 0.455 203 I N 4.169 124.556 120.570 -0.306 0.000 2.325 203 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 203 I C 0.310 176.373 176.117 -0.090 0.000 1.019 203 I CA -0.897 60.299 61.300 -0.174 0.000 1.302 203 I CB 0.628 38.531 38.000 -0.161 0.000 1.401 203 I HN 0.763 nan 8.210 nan 0.000 0.485 204 V N 4.080 123.982 119.914 -0.021 0.000 3.295 204 V HA 0.343 4.462 4.120 -0.000 0.000 0.308 204 V C 0.981 177.077 176.094 0.003 0.000 1.068 204 V CA -0.299 61.992 62.300 -0.016 0.000 1.062 204 V CB 0.921 32.743 31.823 -0.001 0.000 1.162 204 V HN 0.770 nan 8.190 nan 0.000 0.456 205 D N 2.056 122.459 120.400 0.005 0.000 2.200 205 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 205 D C 1.433 177.740 176.300 0.012 0.000 1.008 205 D CA 2.569 56.575 54.000 0.009 0.000 0.872 205 D CB -0.516 40.290 40.800 0.009 0.000 0.923 205 D HN 0.957 nan 8.370 nan 0.000 0.447 206 N N -0.562 118.146 118.700 0.014 0.000 2.313 206 N HA 0.136 4.876 4.740 -0.000 0.000 0.207 206 N C 1.285 176.808 175.510 0.023 0.000 1.141 206 N CA 0.760 53.818 53.050 0.014 0.000 0.830 206 N CB 0.391 38.883 38.487 0.008 0.000 1.008 206 N HN 0.253 nan 8.380 nan 0.000 0.481 207 G N -0.373 108.450 108.800 0.039 0.000 2.234 207 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 207 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 207 G C -0.077 174.894 174.900 0.119 0.000 0.987 207 G CA 0.412 45.555 45.100 0.071 0.000 0.625 207 G HN 0.370 nan 8.290 nan 0.000 0.532 208 L N -0.377 120.892 121.223 0.077 0.000 2.466 208 L HA 0.535 4.875 4.340 -0.000 0.000 0.257 208 L C 0.651 177.670 176.870 0.249 0.000 1.189 208 L CA -0.761 54.117 54.840 0.063 0.000 0.813 208 L CB 0.278 42.349 42.059 0.021 0.000 1.118 208 L HN 0.148 nan 8.230 nan 0.000 0.471 209 W N 0.784 121.981 121.300 -0.170 0.000 2.570 209 W HA 0.442 5.102 4.660 -0.000 0.000 0.337 209 W C -0.172 176.361 176.519 0.022 0.000 1.067 209 W CA -0.977 56.226 57.345 -0.238 0.000 1.229 209 W CB 0.757 29.787 29.460 -0.717 0.000 1.355 209 W HN 0.312 nan 8.180 nan 0.000 0.555 210 N N 1.584 120.430 118.700 0.244 0.000 2.287 210 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 210 N C -1.551 174.104 175.510 0.241 0.000 1.066 210 N CA -0.518 52.686 53.050 0.257 0.000 0.841 210 N CB 1.423 39.957 38.487 0.078 0.000 1.599 210 N HN 0.331 nan 8.380 nan 0.000 0.476 211 D N 2.429 122.997 120.400 0.280 0.000 2.256 211 D HA 0.399 5.039 4.640 -0.000 0.000 0.250 211 D C -0.372 176.017 176.300 0.148 0.000 1.093 211 D CA -0.096 54.040 54.000 0.227 0.000 0.882 211 D CB 1.204 42.149 40.800 0.243 0.000 1.185 211 D HN 0.458 nan 8.370 nan 0.000 0.437 212 I N 0.154 120.794 120.570 0.118 0.000 3.174 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.313 212 I C -0.446 175.716 176.117 0.074 0.000 1.155 212 I CA -0.750 60.597 61.300 0.078 0.000 0.977 212 I CB 2.260 40.232 38.000 -0.046 0.000 1.248 212 I HN 0.448 nan 8.210 nan 0.000 0.453 213 S N 2.268 117.937 115.700 -0.052 0.000 2.549 213 S HA 0.033 4.503 4.470 -0.000 0.000 0.286 213 S C 1.124 175.772 174.600 0.078 0.000 1.314 213 S CA -0.205 57.922 58.200 -0.122 0.000 1.062 213 S CB 0.263 63.202 63.200 -0.435 0.000 0.865 213 S HN 0.748 nan 8.310 nan 0.000 0.498 214 c N 3.926 122.542 118.600 0.027 0.000 2.437 214 c HA 0.007 4.577 4.570 -0.000 0.000 0.283 214 c C 2.432 176.573 174.090 0.084 0.000 1.424 214 c CA 0.226 56.555 56.329 -0.000 0.000 1.782 214 c CB -1.486 40.983 42.510 -0.068 0.000 1.833 214 c HN 0.893 nan 8.230 nan 0.000 0.532 215 Q N 0.823 120.669 119.800 0.077 0.000 2.378 215 Q HA 0.141 4.481 4.340 -0.000 0.000 0.205 215 Q C 1.160 177.248 176.000 0.146 0.000 0.954 215 Q CA 0.466 56.319 55.803 0.082 0.000 0.901 215 Q CB -0.060 28.696 28.738 0.031 0.000 0.981 215 Q HN 0.691 nan 8.270 nan 0.000 0.483 216 A N 0.922 123.875 122.820 0.222 0.000 2.425 216 A HA 0.252 4.572 4.320 -0.000 0.000 0.242 216 A C -0.080 177.723 177.584 0.365 0.000 1.077 216 A CA -0.179 52.006 52.037 0.248 0.000 0.781 216 A CB 0.611 19.785 19.000 0.290 0.000 1.020 216 A HN 0.075 nan 8.150 nan 0.000 0.494 217 S N 1.659 117.411 115.700 0.086 0.000 2.422 217 S HA 0.522 4.992 4.470 -0.000 0.000 0.308 217 S C -0.460 173.943 174.600 -0.329 0.000 1.097 217 S CA -0.420 57.809 58.200 0.049 0.000 1.099 217 S CB 0.058 63.257 63.200 -0.002 0.000 0.976 217 S HN 0.701 nan 8.310 nan 0.000 0.471 218 H N 0.557 119.598 119.070 -0.048 0.000 2.907 218 H HA 0.329 4.885 4.556 -0.000 0.000 0.361 218 H C -0.163 175.126 175.328 -0.065 0.000 1.194 218 H CA -0.721 55.162 56.048 -0.274 0.000 1.152 218 H CB 1.352 30.593 29.762 -0.867 0.000 1.867 218 H HN 0.381 nan 8.280 nan 0.000 0.561 219 T N 1.381 115.963 114.554 0.046 0.000 2.905 219 T HA 0.172 4.522 4.350 -0.000 0.000 0.299 219 T C 0.476 175.242 174.700 0.111 0.000 1.024 219 T CA -0.118 62.024 62.100 0.069 0.000 1.151 219 T CB 0.075 68.972 68.868 0.048 0.000 0.987 219 T HN 0.546 nan 8.240 nan 0.000 0.535 220 A N 3.694 126.571 122.820 0.096 0.000 2.302 220 A HA 0.553 4.873 4.320 -0.000 0.000 0.295 220 A C -0.194 177.412 177.584 0.036 0.000 1.235 220 A CA -0.591 51.500 52.037 0.091 0.000 0.876 220 A CB 0.209 19.249 19.000 0.066 0.000 1.133 220 A HN 0.693 nan 8.150 nan 0.000 0.533 221 V N 3.214 123.153 119.914 0.042 0.000 2.443 221 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 221 V C -0.197 175.908 176.094 0.019 0.000 1.021 221 V CA -0.662 61.654 62.300 0.025 0.000 0.848 221 V CB 0.979 32.805 31.823 0.004 0.000 0.998 221 V HN 0.996 nan 8.190 nan 0.000 0.424 222 c N 3.765 122.363 118.600 -0.003 0.000 2.364 222 c HA 0.658 5.228 4.570 -0.000 0.000 0.356 222 c C 0.328 174.254 174.090 -0.273 0.000 1.201 222 c CA -0.563 55.662 56.329 -0.173 0.000 2.227 222 c CB 1.010 43.385 42.510 -0.225 0.000 2.387 222 c HN 0.950 nan 8.230 nan 0.000 0.546 223 E N 0.728 120.613 120.200 -0.525 0.000 2.212 223 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 223 E C -1.800 174.159 176.600 -1.068 0.000 0.902 223 E CA -0.333 55.726 56.400 -0.568 0.000 0.779 223 E CB 1.003 30.598 29.700 -0.174 0.000 1.172 223 E HN 0.559 nan 8.360 nan 0.000 0.409 224 F N 3.043 122.620 119.950 -0.623 0.000 2.551 224 F HA 0.412 4.939 4.527 0.000 0.000 0.316 224 F C -2.087 173.547 175.800 -0.276 0.000 1.089 224 F CA -2.274 55.440 58.000 -0.477 0.000 0.915 224 F CB 1.646 40.201 39.000 -0.741 0.000 1.186 224 F HN 0.355 nan 8.300 nan 0.000 0.456 225 P HA 0.083 nan 4.420 nan 0.000 0.269 225 P C -0.523 176.836 177.300 0.098 0.000 1.211 225 P CA -0.061 63.059 63.100 0.033 0.000 0.781 225 P CB 0.445 32.174 31.700 0.048 0.000 0.877 226 A N 0.000 122.850 122.820 0.050 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 226 A CA 0.000 52.071 52.037 0.057 0.000 0.836 226 A CB 0.000 19.014 19.000 0.023 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486