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 1afd_1_1 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 1.545 122.114 120.570 -0.002 0.000 2.074 74 I HA -0.290 3.881 4.170 0.002 0.000 0.238 74 I C 2.299 178.415 176.117 -0.002 0.000 1.037 74 I CA 2.527 63.826 61.300 -0.002 0.000 1.301 74 I CB -1.048 36.951 38.000 -0.002 0.000 1.016 74 I HN 0.916 nan 8.210 nan 0.000 0.400 75 E N 0.050 120.249 120.200 -0.002 0.000 2.118 75 E HA -0.165 4.186 4.350 0.002 0.000 0.195 75 E C 2.241 178.839 176.600 -0.002 0.000 0.992 75 E CA 1.059 57.458 56.400 -0.002 0.000 0.804 75 E CB -0.249 29.450 29.700 -0.002 0.000 0.741 75 E HN 0.305 nan 8.360 nan 0.000 0.458 76 V N 1.260 121.172 119.914 -0.002 0.000 2.358 76 V HA -0.249 3.872 4.120 0.002 0.000 0.246 76 V C 1.995 178.088 176.094 -0.003 0.000 1.047 76 V CA 1.741 64.039 62.300 -0.002 0.000 1.035 76 V CB -0.330 31.491 31.823 -0.002 0.000 0.658 76 V HN 0.212 nan 8.190 nan 0.000 0.452 77 K N -0.245 120.154 120.400 -0.003 0.000 2.097 77 K HA -0.090 4.231 4.320 0.002 0.000 0.205 77 K C 2.122 178.720 176.600 -0.003 0.000 1.050 77 K CA 1.219 57.504 56.287 -0.003 0.000 0.938 77 K CB -0.278 32.221 32.500 -0.003 0.000 0.718 77 K HN 0.345 nan 8.250 nan 0.000 0.442 78 L N 0.558 121.780 121.223 -0.003 0.000 2.056 78 L HA -0.166 4.175 4.340 0.002 0.000 0.207 78 L C 2.571 179.439 176.870 -0.003 0.000 1.078 78 L CA 1.050 55.889 54.840 -0.003 0.000 0.749 78 L CB -0.469 41.588 42.059 -0.002 0.000 0.901 78 L HN 0.197 nan 8.230 nan 0.000 0.433 79 A N 0.057 122.875 122.820 -0.003 0.000 1.930 79 A HA -0.247 4.074 4.320 0.002 0.000 0.217 79 A C 2.010 179.592 177.584 -0.004 0.000 1.175 79 A CA 2.048 54.083 52.037 -0.003 0.000 0.627 79 A CB -0.692 18.306 19.000 -0.003 0.000 0.815 79 A HN 0.500 nan 8.150 nan 0.000 0.443 80 N N -0.572 118.126 118.700 -0.004 0.000 2.188 80 N HA -0.139 4.602 4.740 0.002 0.000 0.184 80 N C 1.745 177.252 175.510 -0.004 0.000 1.018 80 N CA 1.797 54.845 53.050 -0.004 0.000 0.858 80 N CB -0.363 38.122 38.487 -0.004 0.000 0.989 80 N HN 0.503 nan 8.380 nan 0.000 0.426 81 M N 0.113 119.711 119.600 -0.004 0.000 2.159 81 M HA -0.133 4.348 4.480 0.002 0.000 0.263 81 M C 1.533 177.830 176.300 -0.004 0.000 1.063 81 M CA 1.630 56.928 55.300 -0.004 0.000 1.110 81 M CB -0.042 32.556 32.600 -0.004 0.000 1.374 81 M HN 0.158 nan 8.290 nan 0.000 0.411 82 E N 0.186 120.383 120.200 -0.004 0.000 2.077 82 E HA -0.150 4.201 4.350 0.002 0.000 0.193 82 E C 1.982 178.579 176.600 -0.005 0.000 0.989 82 E CA 1.432 57.830 56.400 -0.004 0.000 0.800 82 E CB -0.218 29.479 29.700 -0.004 0.000 0.746 82 E HN 0.669 nan 8.360 nan 0.000 0.452 83 A N 1.205 124.022 122.820 -0.005 0.000 1.930 83 A HA -0.192 4.129 4.320 0.002 0.000 0.217 83 A C 1.946 179.526 177.584 -0.006 0.000 1.175 83 A CA 1.140 53.174 52.037 -0.005 0.000 0.627 83 A CB -0.241 18.756 19.000 -0.005 0.000 0.815 83 A HN 0.078 nan 8.150 nan 0.000 0.443 84 E N -0.020 120.176 120.200 -0.006 0.000 2.047 84 E HA -0.144 4.207 4.350 0.002 0.000 0.191 84 E C 1.996 178.592 176.600 -0.006 0.000 0.987 84 E CA 1.130 57.526 56.400 -0.006 0.000 0.799 84 E CB -0.376 29.321 29.700 -0.006 0.000 0.752 84 E HN 0.719 nan 8.360 nan 0.000 0.449 85 I N 1.869 122.436 120.570 -0.006 0.000 2.226 85 I HA -0.276 3.895 4.170 0.002 0.000 0.245 85 I C 2.056 178.169 176.117 -0.007 0.000 1.100 85 I CA 0.872 62.168 61.300 -0.006 0.000 1.374 85 I CB -0.285 37.712 38.000 -0.005 0.000 1.057 85 I HN 0.027 nan 8.210 nan 0.000 0.413 86 N N 0.228 118.924 118.700 -0.006 0.000 2.166 86 N HA -0.132 4.609 4.740 0.002 0.000 0.186 86 N C 1.842 177.348 175.510 -0.008 0.000 1.019 86 N CA 1.649 54.695 53.050 -0.007 0.000 0.856 86 N CB -0.474 38.009 38.487 -0.006 0.000 0.993 86 N HN 0.318 nan 8.380 nan 0.000 0.426 87 T N 1.668 116.217 114.554 -0.008 0.000 2.777 87 T HA -0.086 4.265 4.350 0.002 0.000 0.266 87 T C 1.923 176.617 174.700 -0.010 0.000 1.040 87 T CA 0.515 62.609 62.100 -0.010 0.000 1.141 87 T CB -0.251 68.612 68.868 -0.009 0.000 0.868 87 T HN 0.090 nan 8.240 nan 0.000 0.444 88 L N 1.375 122.593 121.223 -0.010 0.000 2.046 88 L HA 0.020 4.361 4.340 0.002 0.000 0.208 88 L C 2.131 178.994 176.870 -0.011 0.000 1.077 88 L CA 1.797 56.630 54.840 -0.010 0.000 0.747 88 L CB -0.613 41.441 42.059 -0.009 0.000 0.896 88 L HN 0.068 nan 8.230 nan 0.000 0.432 89 K N -0.934 119.460 120.400 -0.010 0.000 2.063 89 K HA -0.170 4.151 4.320 0.002 0.000 0.208 89 K C 2.343 178.936 176.600 -0.011 0.000 1.048 89 K CA 1.561 57.842 56.287 -0.010 0.000 0.928 89 K CB -0.388 32.108 32.500 -0.008 0.000 0.713 89 K HN 0.409 nan 8.250 nan 0.000 0.442 90 S N 0.971 116.664 115.700 -0.012 0.000 2.368 90 S HA -0.127 4.344 4.470 0.002 0.000 0.225 90 S C 1.755 176.345 174.600 -0.016 0.000 1.030 90 S CA 1.316 59.508 58.200 -0.014 0.000 0.999 90 S CB 0.040 63.231 63.200 -0.014 0.000 0.844 90 S HN 0.200 nan 8.310 nan 0.000 0.459 91 K N 0.270 120.660 120.400 -0.015 0.000 2.057 91 K HA -0.037 4.284 4.320 0.002 0.000 0.206 91 K C 2.055 178.645 176.600 -0.017 0.000 1.050 91 K CA 1.175 57.453 56.287 -0.016 0.000 0.935 91 K CB -0.367 32.124 32.500 -0.015 0.000 0.715 91 K HN 0.299 nan 8.250 nan 0.000 0.439 92 L N 1.850 123.063 121.223 -0.016 0.000 2.093 92 L HA -0.157 4.184 4.340 0.002 0.000 0.208 92 L C 2.236 179.095 176.870 -0.018 0.000 1.085 92 L CA 1.813 56.642 54.840 -0.019 0.000 0.755 92 L CB -0.405 41.642 42.059 -0.019 0.000 0.904 92 L HN 0.091 nan 8.230 nan 0.000 0.435 93 E N -0.246 119.945 120.200 -0.015 0.000 2.077 93 E HA -0.226 4.125 4.350 0.002 0.000 0.193 93 E C 2.126 178.715 176.600 -0.017 0.000 0.989 93 E CA 1.805 58.197 56.400 -0.013 0.000 0.800 93 E CB -0.522 29.170 29.700 -0.013 0.000 0.746 93 E HN 0.557 nan 8.360 nan 0.000 0.452 94 L N -0.011 121.199 121.223 -0.022 0.000 2.017 94 L HA -0.181 4.160 4.340 0.002 0.000 0.208 94 L C 2.494 179.351 176.870 -0.022 0.000 1.073 94 L CA 1.797 56.619 54.840 -0.030 0.000 0.745 94 L CB -0.627 41.412 42.059 -0.032 0.000 0.894 94 L HN 0.233 nan 8.230 nan 0.000 0.432 95 T N -0.610 113.936 114.554 -0.014 0.000 2.684 95 T HA -0.201 4.150 4.350 0.002 0.000 0.267 95 T C 1.579 176.288 174.700 0.015 0.000 1.036 95 T CA 1.907 64.005 62.100 -0.002 0.000 1.148 95 T CB -0.446 68.415 68.868 -0.013 0.000 0.863 95 T HN 0.432 nan 8.240 nan 0.000 0.436 96 N N 0.405 119.105 118.700 -0.001 0.000 2.120 96 N HA -0.060 4.681 4.740 0.002 0.000 0.188 96 N C 2.027 177.554 175.510 0.027 0.000 1.024 96 N CA 0.837 53.894 53.050 0.012 0.000 0.852 96 N CB -0.009 38.476 38.487 -0.003 0.000 1.003 96 N HN 0.333 nan 8.380 nan 0.000 0.424 97 K N 0.638 121.037 120.400 -0.002 0.000 2.026 97 K HA -0.134 4.187 4.320 0.002 0.000 0.208 97 K C 2.014 178.603 176.600 -0.018 0.000 1.048 97 K CA 0.828 57.099 56.287 -0.026 0.000 0.929 97 K CB -0.286 32.184 32.500 -0.049 0.000 0.713 97 K HN 0.101 nan 8.250 nan 0.000 0.439 98 L N 1.170 122.390 121.223 -0.005 0.000 2.046 98 L HA -0.204 4.137 4.340 0.002 0.000 0.208 98 L C 2.438 179.358 176.870 0.082 0.000 1.077 98 L CA 1.864 56.719 54.840 0.026 0.000 0.747 98 L CB -0.762 41.305 42.059 0.014 0.000 0.896 98 L HN 0.315 nan 8.230 nan 0.000 0.432 99 H N -0.371 118.683 119.070 -0.027 0.000 2.321 99 H HA -0.134 4.423 4.556 0.001 0.000 0.300 99 H C 1.901 177.150 175.328 -0.132 0.000 1.087 99 H CA 1.630 57.648 56.048 -0.050 0.000 1.319 99 H CB 0.178 29.907 29.762 -0.054 0.000 1.379 99 H HN 0.458 nan 8.280 nan 0.000 0.501 100 A N 0.821 123.508 122.820 -0.222 0.000 1.908 100 A HA -0.191 4.130 4.320 0.002 0.000 0.218 100 A C 2.404 179.673 177.584 -0.524 0.000 1.181 100 A CA 1.426 53.066 52.037 -0.663 0.000 0.627 100 A CB -1.270 17.341 19.000 -0.648 0.000 0.818 100 A HN 0.531 nan 8.150 nan 0.000 0.445 101 F N 2.041 121.769 119.950 -0.371 0.000 2.102 101 F HA -0.210 4.317 4.527 0.001 0.000 0.298 101 F C 2.756 178.417 175.800 -0.232 0.000 1.105 101 F CA 2.188 60.035 58.000 -0.256 0.000 1.239 101 F CB -0.411 38.493 39.000 -0.161 0.000 0.991 101 F HN 0.312 nan 8.300 nan 0.000 0.474 102 S N -0.358 115.255 115.700 -0.144 0.000 2.447 102 S HA -0.168 4.303 4.470 0.002 0.000 0.233 102 S C 1.708 176.133 174.600 -0.291 0.000 1.006 102 S CA 1.097 59.166 58.200 -0.219 0.000 0.957 102 S CB -0.486 62.660 63.200 -0.091 0.000 0.773 102 S HN 0.321 nan 8.310 nan 0.000 0.507 103 M N 1.071 120.443 119.600 -0.379 0.000 2.561 103 M HA 0.309 4.790 4.480 0.002 0.000 0.238 103 M C 1.554 177.742 176.300 -0.186 0.000 1.131 103 M CA 0.028 55.157 55.300 -0.285 0.000 1.046 103 M CB -1.054 31.351 32.600 -0.325 0.000 1.532 103 M HN 0.650 nan 8.290 nan 0.000 0.497 104 G N 1.072 109.704 108.800 -0.280 0.000 2.140 104 G HA2 -0.222 3.739 3.960 0.002 0.000 0.211 104 G HA3 -0.222 3.739 3.960 0.002 0.000 0.211 104 G C 0.144 174.947 174.900 -0.162 0.000 1.013 104 G CA -0.062 44.914 45.100 -0.206 0.000 0.705 104 G HN 0.436 nan 8.290 nan 0.000 0.508 105 K N 0.771 120.994 120.400 -0.294 0.000 2.312 105 K HA 0.402 4.723 4.320 0.002 0.000 0.287 105 K C 0.455 176.991 176.600 -0.105 0.000 1.062 105 K CA -0.591 55.562 56.287 -0.223 0.000 0.934 105 K CB 0.379 32.550 32.500 -0.548 0.000 1.027 105 K HN 0.016 nan 8.250 nan 0.000 0.478 106 K N 1.684 122.068 120.400 -0.027 0.000 2.090 106 K HA 0.159 4.480 4.320 0.002 0.000 0.250 106 K C -0.167 176.445 176.600 0.020 0.000 1.004 106 K CA -0.474 55.814 56.287 0.001 0.000 0.919 106 K CB 1.116 33.624 32.500 0.014 0.000 1.045 106 K HN 0.534 nan 8.250 nan 0.000 0.471 107 S N 0.348 116.067 115.700 0.032 0.000 2.516 107 S HA 0.244 4.715 4.470 0.002 0.000 0.282 107 S C 1.092 175.706 174.600 0.024 0.000 1.286 107 S CA 0.569 58.788 58.200 0.031 0.000 1.066 107 S CB 0.080 63.299 63.200 0.031 0.000 0.884 107 S HN 0.791 nan 8.310 nan 0.000 0.491 108 G N 2.509 111.323 108.800 0.024 0.000 2.166 108 G HA2 -0.229 3.732 3.960 0.002 0.000 0.260 108 G HA3 -0.229 3.732 3.960 0.002 0.000 0.260 108 G C -0.136 174.778 174.900 0.023 0.000 0.986 108 G CA 0.159 45.272 45.100 0.022 0.000 0.683 108 G HN 0.509 nan 8.290 nan 0.000 0.527 109 K N 0.451 120.868 120.400 0.028 0.000 2.259 109 K HA 0.432 4.753 4.320 0.002 0.000 0.249 109 K C 0.632 177.247 176.600 0.025 0.000 0.942 109 K CA -0.772 55.529 56.287 0.023 0.000 0.816 109 K CB 1.775 34.292 32.500 0.028 0.000 1.155 109 K HN 0.561 nan 8.250 nan 0.000 0.428 110 K N 1.036 121.413 120.400 -0.039 0.000 2.168 110 K HA 0.408 4.729 4.320 0.002 0.000 0.258 110 K C -0.099 176.344 176.600 -0.263 0.000 1.010 110 K CA -0.427 55.790 56.287 -0.117 0.000 0.929 110 K CB 0.231 32.596 32.500 -0.224 0.000 0.998 110 K HN 0.422 nan 8.250 nan 0.000 0.479 111 F N -0.949 118.729 119.950 -0.454 0.000 2.579 111 F HA 0.667 5.194 4.527 0.001 0.000 0.324 111 F C -1.443 174.010 175.800 -0.577 0.000 1.058 111 F CA -1.745 55.957 58.000 -0.497 0.000 0.944 111 F CB 0.924 39.835 39.000 -0.149 0.000 1.245 111 F HN 0.306 nan 8.300 nan 0.000 0.477 112 F N 1.641 121.677 119.950 0.143 0.000 2.495 112 F HA 0.776 5.304 4.527 0.002 0.000 0.327 112 F C -0.545 175.340 175.800 0.142 0.000 1.103 112 F CA -1.296 56.730 58.000 0.043 0.000 0.949 112 F CB 2.011 41.027 39.000 0.027 0.000 1.142 112 F HN 0.441 nan 8.300 nan 0.000 0.457 113 V N 0.990 121.073 119.914 0.280 0.000 2.925 113 V HA 0.782 4.903 4.120 0.002 0.000 0.311 113 V C -0.555 175.614 176.094 0.124 0.000 1.104 113 V CA -0.686 61.753 62.300 0.231 0.000 0.954 113 V CB 2.225 34.232 31.823 0.307 0.000 1.022 113 V HN 0.838 nan 8.190 nan 0.000 0.427 114 T N 1.053 115.608 114.554 0.003 0.000 2.900 114 T HA 0.370 4.721 4.350 0.002 0.000 0.303 114 T C 0.091 174.665 174.700 -0.210 0.000 1.142 114 T CA -0.325 61.701 62.100 -0.124 0.000 1.007 114 T CB 1.605 70.315 68.868 -0.263 0.000 1.156 114 T HN 0.886 nan 8.240 nan 0.000 0.490 115 N N 1.965 120.591 118.700 -0.124 0.000 2.236 115 N HA 0.063 4.804 4.740 0.002 0.000 0.196 115 N C 0.364 175.884 175.510 0.016 0.000 1.114 115 N CA 0.102 53.133 53.050 -0.031 0.000 0.859 115 N CB -0.374 38.135 38.487 0.037 0.000 0.982 115 N HN 0.816 nan 8.380 nan 0.000 0.493 116 H N -1.144 117.962 119.070 0.060 0.000 3.080 116 H HA -0.159 4.398 4.556 0.002 0.000 0.254 116 H C -0.627 174.725 175.328 0.039 0.000 1.179 116 H CA 1.119 57.195 56.048 0.047 0.000 1.144 116 H CB -1.701 28.084 29.762 0.038 0.000 1.261 116 H HN 0.614 nan 8.280 nan 0.000 0.333 117 E N 1.005 121.264 120.200 0.098 0.000 2.266 117 E HA 0.394 4.745 4.350 0.002 0.000 0.277 117 E C 0.001 176.643 176.600 0.071 0.000 1.018 117 E CA -0.614 55.833 56.400 0.078 0.000 0.840 117 E CB 0.988 30.725 29.700 0.062 0.000 1.082 117 E HN 0.231 nan 8.360 nan 0.000 0.395 118 R N 4.236 124.768 120.500 0.055 0.000 2.346 118 R HA 0.520 4.861 4.340 0.002 0.000 0.311 118 R C -0.148 176.189 176.300 0.061 0.000 0.983 118 R CA -0.269 55.857 56.100 0.043 0.000 0.880 118 R CB 1.234 31.523 30.300 -0.019 0.000 1.100 118 R HN 0.554 nan 8.270 nan 0.000 0.453 119 M N 0.013 119.687 119.600 0.124 0.000 2.833 119 M HA 0.537 5.018 4.480 0.002 0.000 0.270 119 M C -2.992 173.469 176.300 0.267 0.000 1.209 119 M CA -2.533 52.847 55.300 0.134 0.000 0.826 119 M CB 2.180 34.835 32.600 0.092 0.000 1.657 119 M HN 0.150 nan 8.290 nan 0.000 0.492 120 P HA 0.140 nan 4.420 nan 0.000 0.271 120 P C -0.004 177.323 177.300 0.046 0.000 1.233 120 P CA -0.292 62.937 63.100 0.216 0.000 0.789 120 P CB 0.317 32.071 31.700 0.091 0.000 0.951 121 F N 1.853 121.502 119.950 -0.500 0.000 2.126 121 F HA -0.242 4.286 4.527 0.001 0.000 0.299 121 F C 2.221 177.799 175.800 -0.371 0.000 1.096 121 F CA 2.503 59.973 58.000 -0.883 0.000 1.255 121 F CB -1.032 37.309 39.000 -1.098 0.000 0.997 121 F HN 0.290 nan 8.300 nan 0.000 0.479 122 S N -0.283 115.222 115.700 -0.324 0.000 2.400 122 S HA -0.196 4.275 4.470 0.002 0.000 0.232 122 S C 2.068 176.500 174.600 -0.280 0.000 1.025 122 S CA 0.968 58.974 58.200 -0.325 0.000 0.993 122 S CB -0.514 62.602 63.200 -0.140 0.000 0.808 122 S HN 0.302 nan 8.310 nan 0.000 0.478 123 K N 1.202 121.490 120.400 -0.186 0.000 2.057 123 K HA 0.118 4.439 4.320 0.002 0.000 0.206 123 K C 2.305 178.823 176.600 -0.136 0.000 1.050 123 K CA 1.153 57.371 56.287 -0.115 0.000 0.935 123 K CB -1.075 31.402 32.500 -0.039 0.000 0.715 123 K HN 0.402 nan 8.250 nan 0.000 0.439 124 V N 1.960 121.773 119.914 -0.169 0.000 2.295 124 V HA -0.242 3.879 4.120 0.002 0.000 0.246 124 V C 2.406 178.357 176.094 -0.238 0.000 1.049 124 V CA 1.660 63.876 62.300 -0.140 0.000 1.024 124 V CB -0.403 31.381 31.823 -0.064 0.000 0.648 124 V HN 0.312 nan 8.190 nan 0.000 0.447 125 K N 0.135 120.266 120.400 -0.449 0.000 2.009 125 K HA -0.216 4.105 4.320 0.002 0.000 0.210 125 K C 2.350 178.811 176.600 -0.232 0.000 1.049 125 K CA 1.700 57.740 56.287 -0.412 0.000 0.929 125 K CB -0.508 31.643 32.500 -0.581 0.000 0.714 125 K HN 0.478 nan 8.250 nan 0.000 0.440 126 A N 1.614 124.314 122.820 -0.200 0.000 1.908 126 A HA -0.181 4.140 4.320 0.002 0.000 0.218 126 A C 2.140 179.675 177.584 -0.082 0.000 1.181 126 A CA 1.297 53.262 52.037 -0.121 0.000 0.627 126 A CB -0.640 18.299 19.000 -0.102 0.000 0.818 126 A HN 0.322 nan 8.150 nan 0.000 0.445 127 L N -0.540 120.637 121.223 -0.076 0.000 1.994 127 L HA -0.226 4.115 4.340 0.002 0.000 0.208 127 L C 2.587 179.444 176.870 -0.022 0.000 1.071 127 L CA 2.059 56.878 54.840 -0.034 0.000 0.745 127 L CB -0.406 41.641 42.059 -0.020 0.000 0.892 127 L HN 0.511 nan 8.230 nan 0.000 0.431 128 c N -1.185 117.382 118.600 -0.055 0.000 2.425 128 c HA -0.146 4.425 4.570 0.002 0.000 0.277 128 c C 3.192 177.249 174.090 -0.056 0.000 1.280 128 c CA 1.147 57.436 56.329 -0.067 0.000 1.744 128 c CB -0.892 41.528 42.510 -0.151 0.000 1.989 128 c HN 0.639 nan 8.230 nan 0.000 0.491 129 S N 0.368 116.026 115.700 -0.069 0.000 2.382 129 S HA -0.215 4.256 4.470 0.002 0.000 0.228 129 S C 1.886 176.479 174.600 -0.011 0.000 1.027 129 S CA 1.905 60.075 58.200 -0.050 0.000 0.991 129 S CB -0.334 62.828 63.200 -0.065 0.000 0.823 129 S HN 0.764 nan 8.310 nan 0.000 0.469 130 E N 0.370 120.567 120.200 -0.005 0.000 2.204 130 E HA -0.019 4.332 4.350 0.002 0.000 0.194 130 E C 1.422 178.047 176.600 0.041 0.000 0.989 130 E CA 0.924 57.330 56.400 0.010 0.000 0.824 130 E CB -0.117 29.585 29.700 0.003 0.000 0.756 130 E HN 0.543 nan 8.360 nan 0.000 0.477 131 L N -0.003 121.270 121.223 0.084 0.000 2.592 131 L HA 0.297 4.638 4.340 0.002 0.000 0.227 131 L C 0.383 177.398 176.870 0.241 0.000 1.127 131 L CA -0.044 54.892 54.840 0.162 0.000 0.884 131 L CB -0.058 42.167 42.059 0.278 0.000 1.065 131 L HN 0.091 nan 8.230 nan 0.000 0.457 132 R N 0.027 120.613 120.500 0.144 0.000 3.532 132 R HA -0.138 4.203 4.340 0.002 0.000 0.284 132 R C 0.356 176.745 176.300 0.149 0.000 1.140 132 R CA 0.395 56.570 56.100 0.125 0.000 0.768 132 R CB -2.079 28.291 30.300 0.118 0.000 1.252 132 R HN 0.530 nan 8.270 nan 0.000 0.454 133 G N -0.747 108.047 108.800 -0.010 0.000 3.211 133 G HA2 0.773 4.734 3.960 0.002 0.000 0.262 133 G HA3 0.773 4.734 3.960 0.002 0.000 0.262 133 G C -0.352 174.345 174.900 -0.338 0.000 1.352 133 G CA 0.257 45.070 45.100 -0.477 0.000 1.004 133 G HN 0.167 nan 8.290 nan 0.000 0.559 134 T N -3.330 110.978 114.554 -0.410 0.000 2.864 134 T HA 0.567 4.918 4.350 0.002 0.000 0.299 134 T C -0.500 174.079 174.700 -0.201 0.000 1.166 134 T CA -0.601 61.364 62.100 -0.224 0.000 1.007 134 T CB 1.323 70.105 68.868 -0.144 0.000 1.219 134 T HN 0.634 nan 8.240 nan 0.000 0.506 135 V N 1.999 121.850 119.914 -0.106 0.000 2.599 135 V HA 0.431 4.552 4.120 0.002 0.000 0.300 135 V C 1.485 177.576 176.094 -0.005 0.000 1.034 135 V CA -0.125 62.155 62.300 -0.034 0.000 1.115 135 V CB -0.290 31.571 31.823 0.063 0.000 0.934 135 V HN 1.284 nan 8.190 nan 0.000 0.485 136 A N 6.749 129.573 122.820 0.007 0.000 2.587 136 A HA 0.326 4.647 4.320 0.002 0.000 0.235 136 A C -0.144 177.431 177.584 -0.016 0.000 1.044 136 A CA 0.480 52.535 52.037 0.031 0.000 0.754 136 A CB -0.336 18.628 19.000 -0.061 0.000 0.968 136 A HN 0.759 nan 8.150 nan 0.000 0.509 137 I N 4.307 124.895 120.570 0.030 0.000 2.497 137 I HA 0.269 4.440 4.170 0.002 0.000 0.284 137 I C -2.594 173.550 176.117 0.046 0.000 1.060 137 I CA -1.954 59.359 61.300 0.021 0.000 1.071 137 I CB 2.594 40.621 38.000 0.045 0.000 1.216 137 I HN 0.373 nan 8.210 nan 0.000 0.442 138 P HA 0.293 nan 4.420 nan 0.000 0.282 138 P C -0.054 177.398 177.300 0.253 0.000 1.262 138 P CA -0.523 62.668 63.100 0.152 0.000 0.773 138 P CB 0.787 32.697 31.700 0.350 0.000 0.879 139 R N 2.175 122.701 120.500 0.043 0.000 2.397 139 R HA 0.239 4.580 4.340 0.002 0.000 0.241 139 R C 0.132 176.267 176.300 -0.275 0.000 0.914 139 R CA 0.157 56.264 56.100 0.011 0.000 1.071 139 R CB -0.378 29.900 30.300 -0.035 0.000 1.116 139 R HN 0.638 nan 8.270 nan 0.000 0.524 140 N N -2.723 115.545 118.700 -0.720 0.000 3.261 140 N HA 0.156 4.897 4.740 0.002 0.000 0.248 140 N C 0.091 174.997 175.510 -1.006 0.000 1.498 140 N CA -0.095 52.341 53.050 -1.024 0.000 0.884 140 N CB 0.099 38.363 38.487 -0.372 0.000 1.428 140 N HN -0.212 nan 8.380 nan 0.000 0.517 141 A N -0.354 122.104 122.820 -0.603 0.000 1.933 141 A HA -0.182 4.139 4.320 0.002 0.000 0.218 141 A C 1.764 179.283 177.584 -0.107 0.000 1.175 141 A CA 2.016 53.929 52.037 -0.208 0.000 0.628 141 A CB -0.995 17.974 19.000 -0.052 0.000 0.814 141 A HN 0.823 nan 8.150 nan 0.000 0.444 142 E N -0.023 120.115 120.200 -0.102 0.000 2.031 142 E HA -0.231 4.120 4.350 0.002 0.000 0.193 142 E C 1.881 178.482 176.600 0.002 0.000 0.994 142 E CA 1.388 57.770 56.400 -0.030 0.000 0.800 142 E CB -0.203 29.488 29.700 -0.014 0.000 0.752 142 E HN 0.732 nan 8.360 nan 0.000 0.447 143 E N 0.173 120.367 120.200 -0.011 0.000 2.110 143 E HA -0.210 4.141 4.350 0.002 0.000 0.193 143 E C 1.991 178.551 176.600 -0.066 0.000 0.988 143 E CA 1.159 57.592 56.400 0.054 0.000 0.804 143 E CB -0.160 29.593 29.700 0.088 0.000 0.745 143 E HN 0.235 nan 8.360 nan 0.000 0.458 144 N N 0.855 119.532 118.700 -0.038 0.000 2.120 144 N HA -0.204 4.537 4.740 0.002 0.000 0.188 144 N C 1.686 177.197 175.510 0.002 0.000 1.024 144 N CA 1.313 54.392 53.050 0.050 0.000 0.852 144 N CB 0.072 38.690 38.487 0.218 0.000 1.003 144 N HN -0.122 nan 8.380 nan 0.000 0.424 145 K N 0.440 120.843 120.400 0.005 0.000 2.057 145 K HA 0.103 4.424 4.320 0.002 0.000 0.206 145 K C 1.750 178.350 176.600 0.001 0.000 1.050 145 K CA 1.317 57.610 56.287 0.010 0.000 0.935 145 K CB -0.714 31.796 32.500 0.018 0.000 0.715 145 K HN 0.231 nan 8.250 nan 0.000 0.439 146 A N 0.761 123.588 122.820 0.012 0.000 1.883 146 A HA -0.155 4.166 4.320 0.002 0.000 0.217 146 A C 2.277 179.830 177.584 -0.052 0.000 1.186 146 A CA 1.951 54.030 52.037 0.070 0.000 0.624 146 A CB -0.779 18.384 19.000 0.273 0.000 0.822 146 A HN 0.343 nan 8.150 nan 0.000 0.444 147 I N -0.689 119.674 120.570 -0.345 0.000 2.179 147 I HA -0.307 3.864 4.170 0.002 0.000 0.242 147 I C 2.836 178.859 176.117 -0.157 0.000 1.088 147 I CA 1.793 62.828 61.300 -0.442 0.000 1.357 147 I CB -0.410 37.224 38.000 -0.611 0.000 1.051 147 I HN 0.540 nan 8.210 nan 0.000 0.409 148 Q N 1.218 120.964 119.800 -0.091 0.000 2.096 148 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 148 Q C 2.004 178.006 176.000 0.004 0.000 0.982 148 Q CA 1.941 57.729 55.803 -0.025 0.000 0.850 148 Q CB -0.016 28.726 28.738 0.005 0.000 0.901 148 Q HN 0.553 nan 8.270 nan 0.000 0.422 149 E N -0.624 119.584 120.200 0.013 0.000 2.106 149 E HA -0.137 4.214 4.350 0.002 0.000 0.192 149 E C 2.056 178.694 176.600 0.063 0.000 0.984 149 E CA 1.215 57.638 56.400 0.039 0.000 0.806 149 E CB 0.180 29.906 29.700 0.043 0.000 0.750 149 E HN 0.183 nan 8.360 nan 0.000 0.458 150 V N 1.026 120.980 119.914 0.066 0.000 2.379 150 V HA -0.206 3.915 4.120 0.002 0.000 0.245 150 V C 2.224 178.377 176.094 0.099 0.000 1.044 150 V CA 1.768 64.126 62.300 0.097 0.000 1.036 150 V CB -0.475 31.423 31.823 0.125 0.000 0.664 150 V HN 0.313 nan 8.190 nan 0.000 0.453 151 A N -0.984 121.868 122.820 0.054 0.000 1.898 151 A HA -0.202 4.119 4.320 0.002 0.000 0.216 151 A C 1.693 179.355 177.584 0.130 0.000 1.181 151 A CA 1.898 53.975 52.037 0.066 0.000 0.620 151 A CB -0.275 18.733 19.000 0.013 0.000 0.819 151 A HN 0.589 nan 8.150 nan 0.000 0.442 152 K N -2.371 118.083 120.400 0.090 0.000 3.529 152 K HA -0.180 4.141 4.320 0.002 0.000 0.313 152 K C 0.347 176.979 176.600 0.054 0.000 1.316 152 K CA 1.310 57.642 56.287 0.075 0.000 0.988 152 K CB -2.131 30.422 32.500 0.089 0.000 1.252 152 K HN 0.665 nan 8.250 nan 0.000 0.438 153 T N -1.106 113.481 114.554 0.055 0.000 2.661 153 T HA 0.350 4.701 4.350 0.002 0.000 0.305 153 T C -1.370 173.348 174.700 0.030 0.000 1.441 153 T CA -0.080 62.044 62.100 0.041 0.000 0.999 153 T CB 1.365 70.262 68.868 0.048 0.000 1.650 153 T HN 0.231 nan 8.240 nan 0.000 0.489 154 S N 0.964 116.686 115.700 0.036 0.000 2.537 154 S HA 0.624 5.095 4.470 0.002 0.000 0.286 154 S C 0.021 174.621 174.600 0.000 0.000 1.299 154 S CA -0.111 58.099 58.200 0.017 0.000 1.067 154 S CB 0.167 63.421 63.200 0.090 0.000 0.864 154 S HN 1.237 nan 8.310 nan 0.000 0.494 155 A N 2.852 125.611 122.820 -0.102 0.000 2.515 155 A HA 0.721 5.042 4.320 0.002 0.000 0.298 155 A C -0.705 176.780 177.584 -0.165 0.000 1.059 155 A CA -0.880 51.104 52.037 -0.088 0.000 0.698 155 A CB 0.667 19.649 19.000 -0.029 0.000 1.289 155 A HN 0.679 nan 8.150 nan 0.000 0.404 156 F N 0.893 120.851 119.950 0.012 0.000 2.459 156 F HA 0.448 4.975 4.527 0.001 0.000 0.346 156 F C 0.599 176.354 175.800 -0.075 0.000 1.128 156 F CA 0.404 58.392 58.000 -0.021 0.000 1.268 156 F CB 0.610 39.736 39.000 0.210 0.000 1.161 156 F HN 0.359 nan 8.300 nan 0.000 0.583 157 L N 1.117 122.373 121.223 0.056 0.000 2.322 157 L HA 0.507 4.848 4.340 0.002 0.000 0.269 157 L C 0.880 177.776 176.870 0.043 0.000 1.012 157 L CA -1.007 53.772 54.840 -0.101 0.000 0.815 157 L CB 1.550 43.336 42.059 -0.456 0.000 1.295 157 L HN 0.718 nan 8.230 nan 0.000 0.438 158 G N 2.384 111.228 108.800 0.073 0.000 3.401 158 G HA2 0.454 4.415 3.960 0.002 0.000 0.251 158 G HA3 0.454 4.415 3.960 0.002 0.000 0.251 158 G C -0.223 174.768 174.900 0.151 0.000 0.960 158 G CA 0.108 45.319 45.100 0.185 0.000 1.900 158 G HN 0.328 nan 8.290 nan 0.000 0.645 159 I N 0.841 121.423 120.570 0.020 0.000 2.569 159 I HA 0.511 4.682 4.170 0.002 0.000 0.290 159 I C -0.213 175.921 176.117 0.027 0.000 1.088 159 I CA -0.628 60.678 61.300 0.009 0.000 1.047 159 I CB 2.777 40.699 38.000 -0.130 0.000 1.237 159 I HN 0.215 nan 8.210 nan 0.000 0.421 160 T N 0.077 114.694 114.554 0.105 0.000 2.821 160 T HA 0.388 4.739 4.350 0.002 0.000 0.306 160 T C -1.134 173.459 174.700 -0.178 0.000 1.313 160 T CA -0.737 61.375 62.100 0.021 0.000 1.012 160 T CB 2.074 70.854 68.868 -0.148 0.000 1.298 160 T HN 0.637 nan 8.240 nan 0.000 0.502 161 D N -0.193 119.892 120.400 -0.526 0.000 2.788 161 D HA 0.093 4.734 4.640 0.002 0.000 0.289 161 D C 0.899 177.000 176.300 -0.332 0.000 1.340 161 D CA -0.412 53.190 54.000 -0.664 0.000 0.831 161 D CB 0.074 40.100 40.800 -1.290 0.000 1.103 161 D HN 0.892 nan 8.370 nan 0.000 0.476 162 E N -0.199 119.884 120.200 -0.196 0.000 2.208 162 E HA -0.094 4.257 4.350 0.002 0.000 0.193 162 E C 1.330 177.880 176.600 -0.083 0.000 0.988 162 E CA 0.372 56.704 56.400 -0.113 0.000 0.828 162 E CB -0.054 29.610 29.700 -0.061 0.000 0.763 162 E HN 0.081 nan 8.360 nan 0.000 0.478 163 V N 1.058 120.923 119.914 -0.081 0.000 2.323 163 V HA -0.076 4.045 4.120 0.002 0.000 0.244 163 V C 0.968 177.025 176.094 -0.062 0.000 1.041 163 V CA 1.661 63.929 62.300 -0.053 0.000 1.025 163 V CB -0.096 31.705 31.823 -0.036 0.000 0.656 163 V HN 0.265 nan 8.190 nan 0.000 0.451 164 T N 0.299 114.799 114.554 -0.090 0.000 2.985 164 T HA 0.312 4.663 4.350 0.002 0.000 0.315 164 T C -0.667 173.957 174.700 -0.126 0.000 1.001 164 T CA -0.427 61.623 62.100 -0.082 0.000 1.016 164 T CB 1.739 70.573 68.868 -0.058 0.000 0.993 164 T HN 0.311 nan 8.240 nan 0.000 0.454 165 E N 1.838 121.971 120.200 -0.112 0.000 2.568 165 E HA 0.277 4.628 4.350 0.002 0.000 0.262 165 E C 1.463 177.985 176.600 -0.131 0.000 0.961 165 E CA 1.966 58.286 56.400 -0.133 0.000 0.945 165 E CB -0.274 29.383 29.700 -0.072 0.000 0.924 165 E HN 0.921 nan 8.360 nan 0.000 0.467 166 G N 3.782 112.471 108.800 -0.185 0.000 2.284 166 G HA2 -0.254 3.707 3.960 0.002 0.000 0.247 166 G HA3 -0.254 3.707 3.960 0.002 0.000 0.247 166 G C -0.335 174.518 174.900 -0.078 0.000 1.012 166 G CA 0.366 45.408 45.100 -0.096 0.000 0.618 166 G HN 0.539 nan 8.290 nan 0.000 0.521 167 Q N 0.559 120.265 119.800 -0.156 0.000 2.400 167 Q HA 0.621 4.962 4.340 0.002 0.000 0.255 167 Q C -0.630 175.278 176.000 -0.153 0.000 1.008 167 Q CA -0.521 55.244 55.803 -0.064 0.000 0.841 167 Q CB 0.695 29.410 28.738 -0.038 0.000 1.220 167 Q HN 0.320 nan 8.270 nan 0.000 0.474 168 F N 2.862 122.832 119.950 0.032 0.000 2.427 168 F HA 0.335 4.863 4.527 0.001 0.000 0.352 168 F C 0.647 176.391 175.800 -0.093 0.000 1.100 168 F CA 0.100 58.108 58.000 0.013 0.000 1.191 168 F CB 0.682 39.761 39.000 0.132 0.000 1.128 168 F HN 0.250 nan 8.300 nan 0.000 0.533 169 M N 3.087 122.688 119.600 0.002 0.000 2.644 169 M HA 0.354 4.835 4.480 0.002 0.000 0.304 169 M C -1.066 175.175 176.300 -0.100 0.000 1.215 169 M CA -0.984 54.264 55.300 -0.086 0.000 0.871 169 M CB 1.802 34.397 32.600 -0.009 0.000 1.740 169 M HN 0.354 nan 8.290 nan 0.000 0.464 170 Y N 0.070 120.430 120.300 0.100 0.000 2.309 170 Y HA 0.194 4.746 4.550 0.003 0.000 0.327 170 Y C 1.654 177.596 175.900 0.069 0.000 1.172 170 Y CA -0.427 57.721 58.100 0.079 0.000 1.280 170 Y CB 0.385 38.887 38.460 0.069 0.000 1.234 170 Y HN 0.529 nan 8.280 nan 0.000 0.512 171 V N -1.075 118.981 119.914 0.235 0.000 2.568 171 V HA -0.216 3.905 4.120 0.002 0.000 0.253 171 V C 1.288 177.452 176.094 0.116 0.000 1.072 171 V CA 2.177 64.572 62.300 0.159 0.000 1.084 171 V CB -1.458 30.459 31.823 0.157 0.000 0.676 171 V HN 0.938 nan 8.190 nan 0.000 0.469 172 T N -2.053 112.578 114.554 0.127 0.000 3.129 172 T HA 0.517 4.868 4.350 0.002 0.000 0.251 172 T C 0.993 175.749 174.700 0.093 0.000 1.117 172 T CA 0.493 62.638 62.100 0.076 0.000 1.034 172 T CB -0.465 68.422 68.868 0.030 0.000 0.968 172 T HN 1.869 nan 8.240 nan 0.000 0.526 173 G N -0.619 108.267 108.800 0.143 0.000 2.770 173 G HA2 0.465 4.426 3.960 0.002 0.000 0.686 173 G HA3 0.465 4.426 3.960 0.002 0.000 0.686 173 G C -0.050 174.974 174.900 0.207 0.000 1.180 173 G CA -0.609 44.572 45.100 0.135 0.000 0.767 173 G HN 1.803 nan 8.290 nan 0.000 0.646 174 G N 0.555 109.460 108.800 0.175 0.000 2.697 174 G HA2 0.333 4.294 3.960 0.002 0.000 0.686 174 G HA3 0.333 4.294 3.960 0.002 0.000 0.686 174 G C -0.163 174.841 174.900 0.174 0.000 1.179 174 G CA -0.019 45.207 45.100 0.210 0.000 0.765 174 G HN 1.112 nan 8.290 nan 0.000 0.649 175 R N -0.026 120.547 120.500 0.122 0.000 2.543 175 R HA 0.330 4.671 4.340 0.002 0.000 0.277 175 R C 0.777 177.066 176.300 -0.018 0.000 1.074 175 R CA -0.686 55.440 56.100 0.043 0.000 1.076 175 R CB 0.911 31.252 30.300 0.069 0.000 0.993 175 R HN 0.646 nan 8.270 nan 0.000 0.459 176 L N 2.945 124.052 121.223 -0.192 0.000 2.499 176 L HA -0.047 4.294 4.340 0.002 0.000 0.273 176 L C 1.029 177.943 176.870 0.074 0.000 1.195 176 L CA 1.049 55.712 54.840 -0.294 0.000 0.882 176 L CB 0.884 42.869 42.059 -0.122 0.000 1.133 176 L HN 0.852 nan 8.230 nan 0.000 0.483 177 T N 2.202 116.911 114.554 0.259 0.000 3.610 177 T HA 0.127 4.478 4.350 0.002 0.000 0.209 177 T C 0.383 175.202 174.700 0.198 0.000 0.889 177 T CA 0.074 62.316 62.100 0.235 0.000 1.469 177 T CB -0.805 68.223 68.868 0.267 0.000 1.557 177 T HN 0.388 nan 8.240 nan 0.000 0.431 178 Y N 3.994 124.386 120.300 0.154 0.000 2.712 178 Y HA 0.377 4.929 4.550 0.003 0.000 0.333 178 Y C 0.112 175.973 175.900 -0.064 0.000 1.225 178 Y CA -0.132 57.996 58.100 0.047 0.000 1.499 178 Y CB 0.193 38.699 38.460 0.078 0.000 1.288 178 Y HN 0.698 nan 8.280 nan 0.000 0.575 179 S N 3.580 118.549 115.700 -1.219 0.000 2.618 179 S HA 0.459 4.930 4.470 0.002 0.000 0.277 179 S C -0.975 172.421 174.600 -2.006 0.000 1.138 179 S CA -1.032 56.175 58.200 -1.654 0.000 0.844 179 S CB 1.905 64.550 63.200 -0.925 0.000 1.127 179 S HN 0.694 nan 8.310 nan 0.000 0.474 180 N N -0.042 117.143 118.700 -2.526 0.000 2.622 180 N HA 0.294 5.035 4.740 0.002 0.000 0.293 180 N C -1.718 173.105 175.510 -1.146 0.000 1.788 180 N CA -0.511 51.573 53.050 -1.609 0.000 0.860 180 N CB 0.105 37.712 38.487 -1.467 0.000 1.388 180 N HN 0.732 nan 8.380 nan 0.000 0.496 181 W N 1.631 122.510 121.300 -0.702 0.000 2.193 181 W HA 0.154 4.816 4.660 0.002 0.000 0.338 181 W C 1.230 177.618 176.519 -0.219 0.000 1.310 181 W CA -0.370 56.787 57.345 -0.314 0.000 1.243 181 W CB 0.637 29.958 29.460 -0.232 0.000 1.165 181 W HN -0.046 nan 8.180 nan 0.000 0.566 182 K N 2.801 123.312 120.400 0.184 0.000 2.168 182 K HA 0.083 4.404 4.320 0.002 0.000 0.258 182 K C 0.311 176.934 176.600 0.039 0.000 1.010 182 K CA -0.682 55.646 56.287 0.068 0.000 0.929 182 K CB 0.531 33.075 32.500 0.072 0.000 0.998 182 K HN 0.363 nan 8.250 nan 0.000 0.479 183 K N 2.270 122.667 120.400 -0.004 0.000 2.524 183 K HA -0.151 4.170 4.320 0.002 0.000 0.279 183 K C -0.714 175.861 176.600 -0.043 0.000 0.993 183 K CA 0.943 57.214 56.287 -0.027 0.000 1.030 183 K CB 0.209 32.690 32.500 -0.032 0.000 0.891 183 K HN 0.709 nan 8.250 nan 0.000 0.488 184 D N 1.422 121.783 120.400 -0.065 0.000 3.077 184 D HA -0.156 4.485 4.640 0.002 0.000 0.212 184 D C -0.749 175.480 176.300 -0.117 0.000 1.125 184 D CA 1.023 54.970 54.000 -0.087 0.000 0.970 184 D CB -0.449 40.303 40.800 -0.080 0.000 1.110 184 D HN 0.560 nan 8.370 nan 0.000 0.419 185 Q N -0.046 119.671 119.800 -0.138 0.000 2.377 185 Q HA 0.512 4.853 4.340 0.002 0.000 0.271 185 Q C -2.314 173.331 176.000 -0.591 0.000 1.077 185 Q CA -1.458 54.211 55.803 -0.223 0.000 0.820 185 Q CB 2.425 31.158 28.738 -0.009 0.000 1.347 185 Q HN 0.066 nan 8.270 nan 0.000 0.444 186 P HA 0.195 nan 4.420 nan 0.000 0.281 186 P C -0.426 176.720 177.300 -0.257 0.000 1.249 186 P CA -0.169 62.545 63.100 -0.643 0.000 0.810 186 P CB 1.053 32.209 31.700 -0.906 0.000 1.008 187 D N -0.909 119.446 120.400 -0.075 0.000 2.539 187 D HA 0.014 4.655 4.640 0.002 0.000 0.232 187 D C 0.137 176.509 176.300 0.119 0.000 1.256 187 D CA -0.249 53.758 54.000 0.012 0.000 0.810 187 D CB -0.978 39.829 40.800 0.011 0.000 1.090 187 D HN 0.260 nan 8.370 nan 0.000 0.519 188 D N 0.362 120.849 120.400 0.145 0.000 2.704 188 D HA -0.250 4.391 4.640 0.002 0.000 0.232 188 D C -0.912 175.535 176.300 0.247 0.000 1.183 188 D CA 0.502 54.606 54.000 0.173 0.000 0.647 188 D CB -1.220 39.644 40.800 0.106 0.000 1.013 188 D HN 0.417 nan 8.370 nan 0.000 0.415 189 W N 0.883 122.237 121.300 0.091 0.000 2.210 189 W HA 0.293 4.954 4.660 0.002 0.000 0.330 189 W C 0.371 176.937 176.519 0.078 0.000 1.334 189 W CA -0.377 57.026 57.345 0.097 0.000 1.227 189 W CB 0.207 29.727 29.460 0.099 0.000 1.178 189 W HN 0.224 nan 8.180 nan 0.000 0.560 190 Y N 3.197 123.128 120.300 -0.616 0.000 2.462 190 Y HA 0.225 4.776 4.550 0.002 0.000 0.253 190 Y C 2.097 177.191 175.900 -1.343 0.000 1.095 190 Y CA 0.989 58.605 58.100 -0.807 0.000 1.283 190 Y CB 0.073 38.281 38.460 -0.419 0.000 1.138 190 Y HN 0.583 nan 8.280 nan 0.000 0.522 191 G N -0.573 107.182 108.800 -1.743 0.000 2.740 191 G HA2 -0.273 3.688 3.960 0.002 0.000 0.208 191 G HA3 -0.273 3.688 3.960 0.002 0.000 0.208 191 G C 0.991 175.046 174.900 -1.409 0.000 1.148 191 G CA 1.042 45.247 45.100 -1.492 0.000 0.795 191 G HN 0.683 nan 8.290 nan 0.000 0.526 192 H N -2.399 115.965 119.070 -1.177 0.000 2.482 192 H HA 0.291 4.848 4.556 0.002 0.000 0.286 192 H C 2.094 177.309 175.328 -0.188 0.000 1.017 192 H CA 0.619 56.405 56.048 -0.437 0.000 1.322 192 H CB -0.281 29.384 29.762 -0.162 0.000 1.426 192 H HN 0.291 nan 8.280 nan 0.000 0.546 193 G N 0.316 108.968 108.800 -0.246 0.000 2.195 193 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 193 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 193 G C 0.994 175.948 174.900 0.090 0.000 0.984 193 G CA 0.332 45.414 45.100 -0.030 0.000 0.633 193 G HN 0.431 nan 8.290 nan 0.000 0.525 194 L N 1.211 122.629 121.223 0.326 0.000 2.610 194 L HA 0.422 4.763 4.340 0.002 0.000 0.232 194 L C 1.612 178.529 176.870 0.078 0.000 1.149 194 L CA 0.789 55.728 54.840 0.164 0.000 0.872 194 L CB -0.529 41.545 42.059 0.026 0.000 0.992 194 L HN 1.211 nan 8.230 nan 0.000 0.447 195 G N -0.770 108.021 108.800 -0.014 0.000 2.777 195 G HA2 0.226 4.187 3.960 0.002 0.000 0.686 195 G HA3 0.226 4.187 3.960 0.002 0.000 0.686 195 G C 0.168 174.846 174.900 -0.370 0.000 1.177 195 G CA -0.555 44.454 45.100 -0.153 0.000 0.775 195 G HN 0.650 nan 8.290 nan 0.000 0.613 196 G N 0.036 108.415 108.800 -0.701 0.000 2.698 196 G HA2 0.442 4.403 3.960 0.002 0.000 0.233 196 G HA3 0.442 4.403 3.960 0.002 0.000 0.233 196 G C 1.320 175.731 174.900 -0.815 0.000 1.352 196 G CA 0.937 45.714 45.100 -0.538 0.000 0.879 196 G HN 2.503 nan 8.290 nan 0.000 0.567 197 G N -1.292 107.370 108.800 -0.229 0.000 3.227 197 G HA2 0.614 4.575 3.960 0.002 0.000 0.171 197 G HA3 0.614 4.575 3.960 0.002 0.000 0.171 197 G C -0.343 174.632 174.900 0.125 0.000 1.463 197 G CA 0.393 45.466 45.100 -0.046 0.000 1.016 197 G HN 0.826 nan 8.290 nan 0.000 0.594 198 E N 0.237 120.517 120.200 0.134 0.000 2.279 198 E HA 0.281 4.632 4.350 0.002 0.000 0.252 198 E C -1.120 175.549 176.600 0.116 0.000 0.894 198 E CA -0.398 56.087 56.400 0.141 0.000 0.785 198 E CB 1.988 31.824 29.700 0.226 0.000 1.237 198 E HN 0.247 nan 8.360 nan 0.000 0.418 199 D N 1.030 121.458 120.400 0.047 0.000 2.398 199 D HA 0.107 4.748 4.640 0.002 0.000 0.210 199 D C 0.062 176.364 176.300 0.002 0.000 1.094 199 D CA 0.160 54.151 54.000 -0.015 0.000 0.839 199 D CB 0.409 41.160 40.800 -0.082 0.000 0.963 199 D HN 0.251 nan 8.370 nan 0.000 0.506 200 c N -0.151 118.461 118.600 0.021 0.000 2.564 200 c HA 0.754 5.325 4.570 0.002 0.000 0.381 200 c C -0.036 174.112 174.090 0.097 0.000 1.297 200 c CA -0.628 55.642 56.329 -0.098 0.000 1.846 200 c CB 2.131 44.469 42.510 -0.287 0.000 2.198 200 c HN -0.087 nan 8.230 nan 0.000 0.507 201 V N 1.203 121.118 119.914 0.001 0.000 2.686 201 V HA 0.599 4.720 4.120 0.002 0.000 0.306 201 V C -0.153 175.829 176.094 -0.188 0.000 1.065 201 V CA -0.311 61.946 62.300 -0.071 0.000 0.894 201 V CB 1.942 33.609 31.823 -0.259 0.000 1.004 201 V HN 1.045 nan 8.190 nan 0.000 0.424 202 T N 2.129 116.521 114.554 -0.270 0.000 2.888 202 T HA 0.782 5.133 4.350 0.002 0.000 0.284 202 T C -0.513 174.008 174.700 -0.299 0.000 1.017 202 T CA -0.562 61.311 62.100 -0.379 0.000 1.022 202 T CB 2.167 70.672 68.868 -0.605 0.000 1.013 202 T HN 0.627 nan 8.240 nan 0.000 0.465 203 I N 3.525 123.931 120.570 -0.274 0.000 2.359 203 I HA 0.592 4.762 4.170 0.002 0.000 0.294 203 I C 0.002 176.084 176.117 -0.059 0.000 0.987 203 I CA -1.023 60.196 61.300 -0.135 0.000 1.225 203 I CB 1.001 38.908 38.000 -0.156 0.000 1.366 203 I HN 0.781 nan 8.210 nan 0.000 0.466 204 V N 2.959 122.882 119.914 0.014 0.000 3.302 204 V HA 0.468 4.589 4.120 0.002 0.000 0.316 204 V C 0.760 176.867 176.094 0.021 0.000 1.111 204 V CA -0.214 62.089 62.300 0.006 0.000 1.029 204 V CB 1.207 33.036 31.823 0.011 0.000 1.170 204 V HN 0.799 nan 8.190 nan 0.000 0.452 205 D N 1.734 122.145 120.400 0.017 0.000 2.200 205 D HA -0.250 4.391 4.640 0.002 0.000 0.192 205 D C 1.565 177.877 176.300 0.020 0.000 1.008 205 D CA 2.638 56.649 54.000 0.018 0.000 0.872 205 D CB -0.473 40.336 40.800 0.015 0.000 0.923 205 D HN 0.951 nan 8.370 nan 0.000 0.447 206 N N -1.041 117.672 118.700 0.021 0.000 2.461 206 N HA 0.089 4.830 4.740 0.002 0.000 0.188 206 N C 1.396 176.923 175.510 0.028 0.000 1.134 206 N CA 0.970 54.032 53.050 0.019 0.000 0.878 206 N CB 0.316 38.810 38.487 0.011 0.000 0.972 206 N HN 0.281 nan 8.380 nan 0.000 0.456 207 G N -0.652 108.178 108.800 0.050 0.000 2.194 207 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 207 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 207 G C -0.171 174.810 174.900 0.134 0.000 0.987 207 G CA 0.172 45.324 45.100 0.086 0.000 0.635 207 G HN 0.305 nan 8.290 nan 0.000 0.520 208 L N -0.093 121.181 121.223 0.084 0.000 2.466 208 L HA 0.542 4.883 4.340 0.002 0.000 0.257 208 L C 0.690 177.716 176.870 0.260 0.000 1.189 208 L CA -0.725 54.150 54.840 0.058 0.000 0.813 208 L CB 0.287 42.357 42.059 0.017 0.000 1.118 208 L HN 0.143 nan 8.230 nan 0.000 0.471 209 W N 0.732 121.968 121.300 -0.108 0.000 2.578 209 W HA 0.446 5.106 4.660 0.001 0.000 0.346 209 W C -0.190 176.381 176.519 0.087 0.000 1.075 209 W CA -1.008 56.261 57.345 -0.127 0.000 1.233 209 W CB 0.711 29.892 29.460 -0.465 0.000 1.358 209 W HN 0.310 nan 8.180 nan 0.000 0.574 210 N N 1.545 120.434 118.700 0.315 0.000 2.336 210 N HA 0.148 4.889 4.740 0.002 0.000 0.290 210 N C -1.467 174.196 175.510 0.255 0.000 1.058 210 N CA -0.469 52.737 53.050 0.260 0.000 0.865 210 N CB 1.269 39.811 38.487 0.091 0.000 1.581 210 N HN 0.346 nan 8.380 nan 0.000 0.480 211 D N 2.578 123.146 120.400 0.280 0.000 2.350 211 D HA 0.349 4.990 4.640 0.002 0.000 0.249 211 D C -0.239 176.161 176.300 0.167 0.000 1.119 211 D CA -0.052 54.099 54.000 0.252 0.000 0.886 211 D CB 1.165 42.129 40.800 0.273 0.000 1.195 211 D HN 0.455 nan 8.370 nan 0.000 0.437 212 I N 0.064 120.711 120.570 0.128 0.000 3.191 212 I HA 0.276 4.447 4.170 0.002 0.000 0.313 212 I C -0.618 175.542 176.117 0.072 0.000 1.193 212 I CA -0.801 60.549 61.300 0.083 0.000 0.968 212 I CB 2.232 40.194 38.000 -0.064 0.000 1.262 212 I HN 0.444 nan 8.210 nan 0.000 0.456 213 S N 2.021 117.695 115.700 -0.043 0.000 2.549 213 S HA 0.081 4.552 4.470 0.002 0.000 0.283 213 S C 1.075 175.732 174.600 0.096 0.000 1.320 213 S CA -0.245 57.884 58.200 -0.118 0.000 1.058 213 S CB 0.288 63.200 63.200 -0.481 0.000 0.882 213 S HN 0.738 nan 8.310 nan 0.000 0.498 214 c N 3.949 122.578 118.600 0.049 0.000 2.456 214 c HA 0.047 4.618 4.570 0.002 0.000 0.279 214 c C 2.451 176.615 174.090 0.122 0.000 1.427 214 c CA 0.068 56.425 56.329 0.046 0.000 1.778 214 c CB -1.386 41.110 42.510 -0.024 0.000 1.842 214 c HN 0.860 nan 8.230 nan 0.000 0.531 215 Q N 0.982 120.835 119.800 0.089 0.000 2.389 215 Q HA 0.278 4.619 4.340 0.002 0.000 0.204 215 Q C 1.147 177.228 176.000 0.134 0.000 0.944 215 Q CA 0.505 56.356 55.803 0.080 0.000 0.908 215 Q CB -0.266 28.483 28.738 0.018 0.000 1.002 215 Q HN 0.691 nan 8.270 nan 0.000 0.493 216 A N -0.110 122.834 122.820 0.207 0.000 2.346 216 A HA 0.444 4.764 4.320 0.002 0.000 0.252 216 A C -0.113 177.636 177.584 0.274 0.000 1.089 216 A CA -0.314 51.840 52.037 0.195 0.000 0.797 216 A CB 0.548 19.695 19.000 0.246 0.000 1.047 216 A HN 0.133 nan 8.150 nan 0.000 0.494 217 S N 1.271 116.949 115.700 -0.035 0.000 2.422 217 S HA 0.552 5.023 4.470 0.002 0.000 0.308 217 S C -0.548 173.730 174.600 -0.538 0.000 1.097 217 S CA -0.449 57.711 58.200 -0.067 0.000 1.099 217 S CB 0.143 63.316 63.200 -0.045 0.000 0.976 217 S HN 0.680 nan 8.310 nan 0.000 0.471 218 H N 0.518 119.569 119.070 -0.033 0.000 2.894 218 H HA 0.331 4.888 4.556 0.002 0.000 0.368 218 H C -0.231 175.081 175.328 -0.027 0.000 1.181 218 H CA -0.720 55.186 56.048 -0.237 0.000 1.146 218 H CB 1.278 30.547 29.762 -0.821 0.000 1.839 218 H HN 0.377 nan 8.280 nan 0.000 0.557 219 T N 1.479 116.072 114.554 0.066 0.000 2.908 219 T HA 0.178 4.529 4.350 0.002 0.000 0.301 219 T C 0.536 175.314 174.700 0.130 0.000 1.019 219 T CA -0.174 61.978 62.100 0.087 0.000 1.152 219 T CB 0.026 68.936 68.868 0.070 0.000 0.966 219 T HN 0.556 nan 8.240 nan 0.000 0.540 220 A N 4.064 126.954 122.820 0.117 0.000 2.350 220 A HA 0.521 4.842 4.320 0.002 0.000 0.293 220 A C -0.096 177.522 177.584 0.057 0.000 1.231 220 A CA -0.522 51.581 52.037 0.110 0.000 0.883 220 A CB 0.058 19.106 19.000 0.079 0.000 1.133 220 A HN 0.691 nan 8.150 nan 0.000 0.533 221 V N 3.258 123.208 119.914 0.060 0.000 2.483 221 V HA 0.288 4.409 4.120 0.002 0.000 0.297 221 V C -0.153 175.956 176.094 0.025 0.000 1.027 221 V CA -0.641 61.682 62.300 0.038 0.000 0.855 221 V CB 1.157 32.988 31.823 0.014 0.000 0.995 221 V HN 1.006 nan 8.190 nan 0.000 0.424 222 c N 3.636 122.241 118.600 0.009 0.000 2.365 222 c HA 0.706 5.277 4.570 0.002 0.000 0.349 222 c C 0.226 174.167 174.090 -0.249 0.000 1.191 222 c CA -0.652 55.575 56.329 -0.169 0.000 2.114 222 c CB 1.179 43.537 42.510 -0.253 0.000 2.367 222 c HN 0.968 nan 8.230 nan 0.000 0.530 223 E N 0.592 120.488 120.200 -0.506 0.000 2.212 223 E HA 0.681 5.032 4.350 0.002 0.000 0.268 223 E C -1.853 174.106 176.600 -1.067 0.000 0.902 223 E CA -0.320 55.773 56.400 -0.511 0.000 0.779 223 E CB 0.990 30.622 29.700 -0.114 0.000 1.172 223 E HN 0.553 nan 8.360 nan 0.000 0.409 224 F N 2.993 122.607 119.950 -0.560 0.000 2.551 224 F HA 0.415 4.942 4.527 0.001 0.000 0.316 224 F C -2.103 173.522 175.800 -0.292 0.000 1.089 224 F CA -2.312 55.415 58.000 -0.455 0.000 0.915 224 F CB 1.647 40.227 39.000 -0.700 0.000 1.186 224 F HN 0.369 nan 8.300 nan 0.000 0.456 225 P HA 0.052 nan 4.420 nan 0.000 0.269 225 P C -0.487 176.860 177.300 0.079 0.000 1.205 225 P CA 0.004 63.117 63.100 0.021 0.000 0.780 225 P CB 0.436 32.162 31.700 0.042 0.000 0.858 226 A N 0.000 122.846 122.820 0.043 0.000 2.254 226 A HA 0.000 4.321 4.320 0.002 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 0.024 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486