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 1fih_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDD ScQRPYTAVc 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 -0.073 120.496 120.570 -0.002 0.000 2.248 74 I HA -0.218 3.953 4.170 0.002 0.000 0.248 74 I C 1.578 177.694 176.117 -0.002 0.000 1.107 74 I CA 2.292 63.591 61.300 -0.002 0.000 1.373 74 I CB -0.254 37.745 38.000 -0.002 0.000 1.055 74 I HN 0.696 nan 8.210 nan 0.000 0.418 75 E N 1.490 121.689 120.200 -0.002 0.000 2.077 75 E HA -0.137 4.215 4.350 0.002 0.000 0.193 75 E C 2.305 178.903 176.600 -0.002 0.000 0.989 75 E CA 1.680 58.078 56.400 -0.002 0.000 0.800 75 E CB -0.410 29.289 29.700 -0.002 0.000 0.746 75 E HN 0.441 nan 8.360 nan 0.000 0.452 76 V N 0.989 120.902 119.914 -0.002 0.000 2.358 76 V HA -0.262 3.859 4.120 0.002 0.000 0.246 76 V C 2.289 178.381 176.094 -0.003 0.000 1.047 76 V CA 1.844 64.142 62.300 -0.003 0.000 1.035 76 V CB -0.418 31.403 31.823 -0.003 0.000 0.658 76 V HN 0.207 nan 8.190 nan 0.000 0.452 77 K N -0.290 120.108 120.400 -0.003 0.000 2.063 77 K HA -0.228 4.093 4.320 0.002 0.000 0.208 77 K C 2.151 178.750 176.600 -0.003 0.000 1.048 77 K CA 1.676 57.962 56.287 -0.003 0.000 0.928 77 K CB -0.252 32.247 32.500 -0.003 0.000 0.713 77 K HN 0.299 nan 8.250 nan 0.000 0.442 78 L N 0.845 122.067 121.223 -0.003 0.000 2.046 78 L HA -0.095 4.246 4.340 0.002 0.000 0.208 78 L C 2.197 179.065 176.870 -0.003 0.000 1.077 78 L CA 1.993 56.831 54.840 -0.003 0.000 0.747 78 L CB -0.694 41.364 42.059 -0.003 0.000 0.896 78 L HN 0.252 nan 8.230 nan 0.000 0.432 79 A N -0.740 122.078 122.820 -0.003 0.000 1.898 79 A HA -0.236 4.086 4.320 0.002 0.000 0.216 79 A C 2.106 179.688 177.584 -0.004 0.000 1.181 79 A CA 2.012 54.047 52.037 -0.003 0.000 0.620 79 A CB -0.895 18.103 19.000 -0.003 0.000 0.819 79 A HN 0.656 nan 8.150 nan 0.000 0.442 80 N N -0.754 117.944 118.700 -0.004 0.000 2.120 80 N HA -0.119 4.623 4.740 0.002 0.000 0.188 80 N C 1.810 177.317 175.510 -0.004 0.000 1.024 80 N CA 1.594 54.642 53.050 -0.004 0.000 0.852 80 N CB -0.240 38.244 38.487 -0.004 0.000 1.003 80 N HN 0.461 nan 8.380 nan 0.000 0.424 81 M N 0.642 120.240 119.600 -0.004 0.000 2.254 81 M HA -0.097 4.384 4.480 0.002 0.000 0.265 81 M C 1.643 177.940 176.300 -0.005 0.000 1.066 81 M CA 1.254 56.552 55.300 -0.004 0.000 1.123 81 M CB 0.006 32.603 32.600 -0.004 0.000 1.388 81 M HN 0.143 nan 8.290 nan 0.000 0.425 82 E N 0.398 120.596 120.200 -0.004 0.000 2.106 82 E HA -0.140 4.212 4.350 0.002 0.000 0.192 82 E C 2.103 178.700 176.600 -0.005 0.000 0.984 82 E CA 1.190 57.588 56.400 -0.005 0.000 0.806 82 E CB -0.117 29.580 29.700 -0.004 0.000 0.750 82 E HN 0.510 nan 8.360 nan 0.000 0.458 83 A N 1.482 124.299 122.820 -0.005 0.000 1.930 83 A HA -0.182 4.139 4.320 0.002 0.000 0.217 83 A C 1.984 179.564 177.584 -0.007 0.000 1.175 83 A CA 1.060 53.094 52.037 -0.006 0.000 0.627 83 A CB -0.176 18.820 19.000 -0.006 0.000 0.815 83 A HN 0.055 nan 8.150 nan 0.000 0.443 84 E N 0.004 120.200 120.200 -0.006 0.000 2.072 84 E HA -0.122 4.229 4.350 0.002 0.000 0.191 84 E C 1.964 178.560 176.600 -0.007 0.000 0.985 84 E CA 0.980 57.376 56.400 -0.007 0.000 0.801 84 E CB -0.333 29.364 29.700 -0.006 0.000 0.750 84 E HN 0.729 nan 8.360 nan 0.000 0.452 85 I N 1.739 122.305 120.570 -0.007 0.000 2.226 85 I HA -0.260 3.912 4.170 0.002 0.000 0.245 85 I C 1.952 178.064 176.117 -0.008 0.000 1.100 85 I CA 0.764 62.059 61.300 -0.007 0.000 1.374 85 I CB -0.270 37.727 38.000 -0.006 0.000 1.057 85 I HN 0.026 nan 8.210 nan 0.000 0.413 86 N N 0.305 119.000 118.700 -0.008 0.000 2.188 86 N HA -0.124 4.617 4.740 0.002 0.000 0.184 86 N C 1.836 177.340 175.510 -0.010 0.000 1.018 86 N CA 1.594 54.639 53.050 -0.008 0.000 0.858 86 N CB -0.458 38.024 38.487 -0.008 0.000 0.989 86 N HN 0.312 nan 8.380 nan 0.000 0.426 87 T N 1.930 116.478 114.554 -0.010 0.000 2.777 87 T HA 0.036 4.388 4.350 0.002 0.000 0.266 87 T C 2.139 176.831 174.700 -0.012 0.000 1.040 87 T CA 0.555 62.649 62.100 -0.011 0.000 1.141 87 T CB -0.148 68.714 68.868 -0.010 0.000 0.868 87 T HN 0.138 nan 8.240 nan 0.000 0.444 88 L N 0.583 121.799 121.223 -0.011 0.000 2.083 88 L HA -0.084 4.257 4.340 0.002 0.000 0.209 88 L C 2.715 179.577 176.870 -0.013 0.000 1.083 88 L CA 1.151 55.984 54.840 -0.012 0.000 0.752 88 L CB -0.482 41.571 42.059 -0.011 0.000 0.899 88 L HN 0.175 nan 8.230 nan 0.000 0.433 89 K N -0.283 120.109 120.400 -0.012 0.000 2.097 89 K HA -0.070 4.251 4.320 0.002 0.000 0.205 89 K C 2.256 178.847 176.600 -0.015 0.000 1.050 89 K CA 1.283 57.562 56.287 -0.012 0.000 0.938 89 K CB -0.177 32.316 32.500 -0.010 0.000 0.718 89 K HN 0.221 nan 8.250 nan 0.000 0.442 90 S N 1.476 117.167 115.700 -0.015 0.000 2.368 90 S HA -0.078 4.394 4.470 0.002 0.000 0.224 90 S C 1.830 176.418 174.600 -0.020 0.000 1.029 90 S CA 1.185 59.374 58.200 -0.018 0.000 0.988 90 S CB -0.021 63.169 63.200 -0.017 0.000 0.838 90 S HN 0.312 nan 8.310 nan 0.000 0.462 91 K N 0.674 121.063 120.400 -0.019 0.000 2.097 91 K HA 0.027 4.349 4.320 0.002 0.000 0.205 91 K C 2.038 178.626 176.600 -0.020 0.000 1.050 91 K CA 0.740 57.016 56.287 -0.019 0.000 0.938 91 K CB -0.299 32.191 32.500 -0.017 0.000 0.718 91 K HN 0.161 nan 8.250 nan 0.000 0.442 92 L N 1.898 123.109 121.223 -0.020 0.000 2.083 92 L HA -0.164 4.177 4.340 0.002 0.000 0.209 92 L C 2.196 179.052 176.870 -0.023 0.000 1.083 92 L CA 1.866 56.693 54.840 -0.022 0.000 0.752 92 L CB -0.446 41.600 42.059 -0.021 0.000 0.899 92 L HN 0.106 nan 8.230 nan 0.000 0.433 93 E N -0.468 119.719 120.200 -0.022 0.000 2.077 93 E HA -0.254 4.097 4.350 0.002 0.000 0.193 93 E C 2.072 178.655 176.600 -0.029 0.000 0.989 93 E CA 1.682 58.068 56.400 -0.024 0.000 0.800 93 E CB -0.585 29.102 29.700 -0.023 0.000 0.746 93 E HN 0.415 nan 8.360 nan 0.000 0.452 94 L N 0.349 121.554 121.223 -0.030 0.000 2.056 94 L HA -0.094 4.247 4.340 0.002 0.000 0.207 94 L C 2.181 179.036 176.870 -0.026 0.000 1.078 94 L CA 2.256 57.075 54.840 -0.035 0.000 0.749 94 L CB -0.998 41.040 42.059 -0.035 0.000 0.901 94 L HN 0.168 nan 8.230 nan 0.000 0.433 95 T N -0.193 114.350 114.554 -0.018 0.000 2.720 95 T HA -0.189 4.163 4.350 0.002 0.000 0.268 95 T C 1.698 176.404 174.700 0.009 0.000 1.037 95 T CA 2.043 64.139 62.100 -0.006 0.000 1.144 95 T CB -0.487 68.370 68.868 -0.017 0.000 0.864 95 T HN 0.524 nan 8.240 nan 0.000 0.444 96 N N 0.396 119.090 118.700 -0.009 0.000 2.120 96 N HA -0.062 4.680 4.740 0.002 0.000 0.188 96 N C 2.032 177.537 175.510 -0.009 0.000 1.024 96 N CA 0.852 53.899 53.050 -0.006 0.000 0.852 96 N CB -0.004 38.466 38.487 -0.028 0.000 1.003 96 N HN 0.343 nan 8.380 nan 0.000 0.424 97 K N 0.739 121.120 120.400 -0.032 0.000 2.009 97 K HA -0.152 4.170 4.320 0.002 0.000 0.210 97 K C 2.056 178.634 176.600 -0.037 0.000 1.049 97 K CA 0.925 57.179 56.287 -0.056 0.000 0.929 97 K CB -0.377 32.082 32.500 -0.068 0.000 0.714 97 K HN 0.100 nan 8.250 nan 0.000 0.440 98 L N 0.915 122.130 121.223 -0.012 0.000 2.042 98 L HA -0.213 4.129 4.340 0.002 0.000 0.210 98 L C 2.329 179.248 176.870 0.082 0.000 1.076 98 L CA 2.003 56.863 54.840 0.034 0.000 0.749 98 L CB -0.728 41.346 42.059 0.025 0.000 0.893 98 L HN 0.247 nan 8.230 nan 0.000 0.432 99 H N -0.491 118.563 119.070 -0.026 0.000 2.353 99 H HA -0.043 4.515 4.556 0.002 0.000 0.300 99 H C 2.050 177.307 175.328 -0.119 0.000 1.090 99 H CA 1.752 57.776 56.048 -0.040 0.000 1.327 99 H CB -0.122 29.613 29.762 -0.046 0.000 1.383 99 H HN 0.429 nan 8.280 nan 0.000 0.508 100 A N 0.183 122.814 122.820 -0.315 0.000 1.877 100 A HA -0.143 4.178 4.320 0.002 0.000 0.216 100 A C 2.348 179.610 177.584 -0.537 0.000 1.186 100 A CA 1.427 53.015 52.037 -0.748 0.000 0.620 100 A CB -1.288 17.308 19.000 -0.673 0.000 0.822 100 A HN 0.566 nan 8.150 nan 0.000 0.443 101 F N 2.121 121.850 119.950 -0.369 0.000 2.069 101 F HA -0.247 4.282 4.527 0.002 0.000 0.298 101 F C 2.802 178.481 175.800 -0.201 0.000 1.113 101 F CA 2.294 60.152 58.000 -0.237 0.000 1.214 101 F CB -0.554 38.355 39.000 -0.151 0.000 0.978 101 F HN 0.317 nan 8.300 nan 0.000 0.474 102 S N -0.259 115.353 115.700 -0.146 0.000 2.419 102 S HA -0.185 4.286 4.470 0.002 0.000 0.233 102 S C 1.661 176.114 174.600 -0.245 0.000 1.016 102 S CA 1.264 59.338 58.200 -0.210 0.000 0.974 102 S CB -0.527 62.631 63.200 -0.070 0.000 0.786 102 S HN 0.361 nan 8.310 nan 0.000 0.492 103 M N 0.995 120.420 119.600 -0.292 0.000 2.505 103 M HA 0.318 4.799 4.480 0.002 0.000 0.230 103 M C 1.560 177.875 176.300 0.027 0.000 1.153 103 M CA 0.370 55.608 55.300 -0.104 0.000 0.997 103 M CB -0.793 31.822 32.600 0.025 0.000 1.606 103 M HN 0.654 nan 8.290 nan 0.000 0.481 104 G N 1.031 109.739 108.800 -0.153 0.000 2.157 104 G HA2 -0.256 3.705 3.960 0.002 0.000 0.248 104 G HA3 -0.256 3.705 3.960 0.002 0.000 0.248 104 G C 0.325 175.195 174.900 -0.050 0.000 0.979 104 G CA 0.085 45.128 45.100 -0.094 0.000 0.650 104 G HN 0.459 nan 8.290 nan 0.000 0.529 105 K N 1.055 121.344 120.400 -0.186 0.000 2.436 105 K HA 0.228 4.549 4.320 0.002 0.000 0.282 105 K C 0.343 176.910 176.600 -0.055 0.000 1.044 105 K CA -0.022 56.178 56.287 -0.146 0.000 1.028 105 K CB 0.242 32.471 32.500 -0.451 0.000 0.919 105 K HN 0.025 nan 8.250 nan 0.000 0.474 106 K N 2.242 122.645 120.400 0.006 0.000 2.144 106 K HA 0.119 4.440 4.320 0.002 0.000 0.270 106 K C -0.231 176.381 176.600 0.019 0.000 1.005 106 K CA -0.351 55.949 56.287 0.021 0.000 0.932 106 K CB 1.373 33.893 32.500 0.033 0.000 1.021 106 K HN 0.568 nan 8.250 nan 0.000 0.462 107 S N 0.687 116.405 115.700 0.030 0.000 2.626 107 S HA 0.083 4.554 4.470 0.002 0.000 0.303 107 S C 1.268 175.873 174.600 0.009 0.000 1.256 107 S CA 0.810 59.022 58.200 0.019 0.000 1.069 107 S CB -0.208 63.006 63.200 0.023 0.000 0.807 107 S HN 0.831 nan 8.310 nan 0.000 0.500 108 G N 2.212 111.013 108.800 0.001 0.000 2.180 108 G HA2 -0.260 3.701 3.960 0.002 0.000 0.263 108 G HA3 -0.260 3.701 3.960 0.002 0.000 0.263 108 G C -0.025 174.875 174.900 -0.001 0.000 0.989 108 G CA 0.397 45.496 45.100 -0.001 0.000 0.692 108 G HN 0.538 nan 8.290 nan 0.000 0.526 109 K N -0.021 120.379 120.400 -0.001 0.000 2.281 109 K HA 0.463 4.784 4.320 0.002 0.000 0.242 109 K C 0.617 177.200 176.600 -0.030 0.000 0.971 109 K CA -0.873 55.411 56.287 -0.005 0.000 0.834 109 K CB 1.399 33.909 32.500 0.018 0.000 1.181 109 K HN 0.196 nan 8.250 nan 0.000 0.435 110 K N 0.715 121.059 120.400 -0.092 0.000 2.319 110 K HA 0.108 4.430 4.320 0.002 0.000 0.265 110 K C -0.284 176.152 176.600 -0.273 0.000 1.000 110 K CA 0.005 56.155 56.287 -0.229 0.000 0.943 110 K CB 0.253 32.498 32.500 -0.425 0.000 0.950 110 K HN 0.325 nan 8.250 nan 0.000 0.485 111 F N 3.399 123.091 119.950 -0.430 0.000 2.427 111 F HA 0.376 4.904 4.527 0.003 0.000 0.348 111 F C -1.412 174.217 175.800 -0.286 0.000 1.125 111 F CA -1.406 56.439 58.000 -0.257 0.000 0.989 111 F CB 0.351 39.339 39.000 -0.020 0.000 1.165 111 F HN 0.246 nan 8.300 nan 0.000 0.442 112 F N 5.713 125.571 119.950 -0.152 0.000 2.450 112 F HA 0.741 5.269 4.527 0.002 0.000 0.332 112 F C -0.274 175.267 175.800 -0.432 0.000 1.093 112 F CA -1.146 56.696 58.000 -0.264 0.000 1.003 112 F CB 1.729 40.667 39.000 -0.103 0.000 1.151 112 F HN 0.362 nan 8.300 nan 0.000 0.474 113 V N 1.536 121.353 119.914 -0.161 0.000 3.120 113 V HA 0.799 4.920 4.120 0.002 0.000 0.303 113 V C -1.216 174.830 176.094 -0.080 0.000 1.238 113 V CA -0.139 62.059 62.300 -0.170 0.000 1.008 113 V CB 2.498 34.148 31.823 -0.288 0.000 1.064 113 V HN 0.900 nan 8.190 nan 0.000 0.434 114 T N 2.614 117.089 114.554 -0.131 0.000 2.868 114 T HA 0.423 4.774 4.350 0.002 0.000 0.306 114 T C -0.065 174.474 174.700 -0.268 0.000 1.224 114 T CA 0.037 62.027 62.100 -0.184 0.000 1.012 114 T CB 1.568 70.288 68.868 -0.247 0.000 1.221 114 T HN 0.998 nan 8.240 nan 0.000 0.499 115 N N 1.578 120.171 118.700 -0.177 0.000 2.236 115 N HA 0.075 4.817 4.740 0.002 0.000 0.196 115 N C 0.249 175.732 175.510 -0.045 0.000 1.114 115 N CA 0.090 53.079 53.050 -0.102 0.000 0.859 115 N CB -0.321 38.159 38.487 -0.011 0.000 0.982 115 N HN 0.792 nan 8.380 nan 0.000 0.493 116 H N -0.898 118.185 119.070 0.022 0.000 2.992 116 H HA -0.151 4.406 4.556 0.002 0.000 0.266 116 H C -0.711 174.620 175.328 0.006 0.000 1.200 116 H CA 1.045 57.100 56.048 0.012 0.000 1.135 116 H CB -1.805 27.962 29.762 0.009 0.000 1.282 116 H HN 0.629 nan 8.280 nan 0.000 0.351 117 E N 1.010 121.261 120.200 0.085 0.000 2.216 117 E HA 0.384 4.736 4.350 0.002 0.000 0.279 117 E C 0.010 176.638 176.600 0.046 0.000 0.997 117 E CA -0.637 55.797 56.400 0.057 0.000 0.817 117 E CB 0.987 30.711 29.700 0.040 0.000 1.096 117 E HN 0.219 nan 8.360 nan 0.000 0.393 118 R N 4.400 124.914 120.500 0.024 0.000 2.368 118 R HA 0.513 4.855 4.340 0.002 0.000 0.302 118 R C -0.020 176.296 176.300 0.027 0.000 1.002 118 R CA -0.179 55.923 56.100 0.004 0.000 0.929 118 R CB 1.151 31.410 30.300 -0.069 0.000 1.073 118 R HN 0.576 nan 8.270 nan 0.000 0.464 119 M N -0.030 119.622 119.600 0.088 0.000 2.949 119 M HA 0.513 4.994 4.480 0.002 0.000 0.270 119 M C -2.967 173.500 176.300 0.280 0.000 1.221 119 M CA -2.533 52.841 55.300 0.125 0.000 0.818 119 M CB 2.102 34.757 32.600 0.091 0.000 1.635 119 M HN 0.137 nan 8.290 nan 0.000 0.492 120 P HA 0.156 nan 4.420 nan 0.000 0.271 120 P C -0.029 177.395 177.300 0.206 0.000 1.218 120 P CA -0.205 63.066 63.100 0.285 0.000 0.780 120 P CB 0.280 32.062 31.700 0.136 0.000 0.901 121 F N 2.908 122.747 119.950 -0.185 0.000 2.154 121 F HA -0.286 4.241 4.527 0.001 0.000 0.301 121 F C 2.146 177.799 175.800 -0.244 0.000 1.087 121 F CA 2.538 60.170 58.000 -0.613 0.000 1.274 121 F CB -0.697 37.691 39.000 -1.019 0.000 1.009 121 F HN 0.308 nan 8.300 nan 0.000 0.485 122 S N -0.209 115.417 115.700 -0.123 0.000 2.382 122 S HA -0.196 4.276 4.470 0.002 0.000 0.228 122 S C 2.000 176.493 174.600 -0.178 0.000 1.027 122 S CA 1.016 59.126 58.200 -0.149 0.000 0.991 122 S CB -0.497 62.689 63.200 -0.024 0.000 0.823 122 S HN 0.324 nan 8.310 nan 0.000 0.469 123 K N 1.280 121.617 120.400 -0.106 0.000 2.103 123 K HA 0.147 4.468 4.320 0.002 0.000 0.204 123 K C 2.303 178.837 176.600 -0.110 0.000 1.052 123 K CA 1.030 57.274 56.287 -0.071 0.000 0.945 123 K CB -1.146 31.351 32.500 -0.006 0.000 0.722 123 K HN 0.413 nan 8.250 nan 0.000 0.443 124 V N 2.027 121.848 119.914 -0.155 0.000 2.295 124 V HA -0.232 3.889 4.120 0.002 0.000 0.246 124 V C 2.338 178.276 176.094 -0.259 0.000 1.049 124 V CA 1.672 63.874 62.300 -0.164 0.000 1.024 124 V CB -0.436 31.307 31.823 -0.133 0.000 0.648 124 V HN 0.307 nan 8.190 nan 0.000 0.447 125 K N 0.282 120.412 120.400 -0.450 0.000 2.063 125 K HA -0.171 4.151 4.320 0.002 0.000 0.208 125 K C 2.343 178.821 176.600 -0.203 0.000 1.048 125 K CA 1.586 57.645 56.287 -0.379 0.000 0.928 125 K CB -0.458 31.762 32.500 -0.468 0.000 0.713 125 K HN 0.483 nan 8.250 nan 0.000 0.442 126 A N 1.482 124.202 122.820 -0.167 0.000 1.902 126 A HA -0.165 4.156 4.320 0.002 0.000 0.217 126 A C 2.094 179.636 177.584 -0.070 0.000 1.181 126 A CA 1.145 53.124 52.037 -0.096 0.000 0.623 126 A CB -0.540 18.416 19.000 -0.074 0.000 0.818 126 A HN 0.220 nan 8.150 nan 0.000 0.443 127 L N 0.074 121.254 121.223 -0.071 0.000 1.976 127 L HA -0.182 4.159 4.340 0.002 0.000 0.209 127 L C 2.542 179.394 176.870 -0.029 0.000 1.071 127 L CA 2.351 57.168 54.840 -0.038 0.000 0.746 127 L CB -1.162 40.880 42.059 -0.029 0.000 0.890 127 L HN 0.480 nan 8.230 nan 0.000 0.432 128 c N -0.834 117.729 118.600 -0.061 0.000 2.413 128 c HA -0.148 4.424 4.570 0.002 0.000 0.276 128 c C 2.904 176.964 174.090 -0.050 0.000 1.248 128 c CA 1.190 57.478 56.329 -0.069 0.000 1.742 128 c CB -1.315 41.112 42.510 -0.138 0.000 2.017 128 c HN 0.660 nan 8.230 nan 0.000 0.481 129 S N -0.022 115.642 115.700 -0.060 0.000 2.382 129 S HA -0.205 4.267 4.470 0.002 0.000 0.228 129 S C 1.795 176.393 174.600 -0.004 0.000 1.027 129 S CA 1.313 59.491 58.200 -0.037 0.000 0.991 129 S CB -0.405 62.766 63.200 -0.049 0.000 0.823 129 S HN 0.744 nan 8.310 nan 0.000 0.469 130 E N 0.633 120.832 120.200 -0.002 0.000 2.268 130 E HA -0.021 4.330 4.350 0.002 0.000 0.195 130 E C 1.282 177.907 176.600 0.042 0.000 0.995 130 E CA 0.586 56.994 56.400 0.013 0.000 0.836 130 E CB -0.010 29.694 29.700 0.006 0.000 0.763 130 E HN 0.440 nan 8.360 nan 0.000 0.491 131 L N -0.185 121.082 121.223 0.073 0.000 2.592 131 L HA 0.187 4.529 4.340 0.002 0.000 0.227 131 L C 0.257 177.257 176.870 0.216 0.000 1.127 131 L CA -0.196 54.734 54.840 0.150 0.000 0.884 131 L CB 0.305 42.508 42.059 0.240 0.000 1.065 131 L HN 0.016 nan 8.230 nan 0.000 0.457 132 R N 0.073 120.650 120.500 0.128 0.000 3.656 132 R HA -0.145 4.197 4.340 0.002 0.000 0.297 132 R C 0.077 176.466 176.300 0.148 0.000 1.166 132 R CA 0.763 56.935 56.100 0.120 0.000 0.799 132 R CB -2.225 28.149 30.300 0.124 0.000 1.285 132 R HN 0.499 nan 8.270 nan 0.000 0.477 133 G N -2.153 106.664 108.800 0.027 0.000 3.251 133 G HA2 0.771 4.733 3.960 0.002 0.000 0.248 133 G HA3 0.771 4.733 3.960 0.002 0.000 0.248 133 G C -0.578 174.159 174.900 -0.272 0.000 1.320 133 G CA 0.221 45.124 45.100 -0.329 0.000 0.982 133 G HN 0.367 nan 8.290 nan 0.000 0.575 134 T N -3.196 111.141 114.554 -0.361 0.000 2.883 134 T HA 0.558 4.909 4.350 0.002 0.000 0.301 134 T C -0.455 174.134 174.700 -0.184 0.000 1.158 134 T CA -0.610 61.368 62.100 -0.203 0.000 1.007 134 T CB 1.326 70.116 68.868 -0.130 0.000 1.186 134 T HN 0.613 nan 8.240 nan 0.000 0.499 135 V N 1.793 121.640 119.914 -0.113 0.000 2.694 135 V HA 0.408 4.530 4.120 0.002 0.000 0.306 135 V C 1.430 177.516 176.094 -0.014 0.000 1.054 135 V CA -0.101 62.162 62.300 -0.062 0.000 1.161 135 V CB -0.234 31.575 31.823 -0.023 0.000 0.916 135 V HN 1.272 nan 8.190 nan 0.000 0.490 136 A N 6.718 129.542 122.820 0.007 0.000 2.546 136 A HA 0.440 4.761 4.320 0.002 0.000 0.243 136 A C -0.191 177.399 177.584 0.010 0.000 1.063 136 A CA 0.314 52.382 52.037 0.051 0.000 0.757 136 A CB -0.355 18.615 19.000 -0.050 0.000 0.991 136 A HN 0.748 nan 8.150 nan 0.000 0.503 137 I N 5.001 125.610 120.570 0.064 0.000 2.500 137 I HA 0.300 4.471 4.170 0.002 0.000 0.286 137 I C -2.419 173.728 176.117 0.049 0.000 1.063 137 I CA -1.963 59.353 61.300 0.027 0.000 1.062 137 I CB 2.832 40.838 38.000 0.010 0.000 1.223 137 I HN 0.481 nan 8.210 nan 0.000 0.435 138 P HA 0.279 nan 4.420 nan 0.000 0.287 138 P C -0.320 177.013 177.300 0.056 0.000 1.281 138 P CA -0.558 62.570 63.100 0.046 0.000 0.781 138 P CB 1.401 33.151 31.700 0.084 0.000 0.903 139 R N 2.517 122.978 120.500 -0.065 0.000 2.334 139 R HA 0.170 4.511 4.340 0.002 0.000 0.216 139 R C 0.468 176.568 176.300 -0.333 0.000 0.905 139 R CA 0.174 56.221 56.100 -0.089 0.000 1.064 139 R CB -0.491 29.771 30.300 -0.065 0.000 1.046 139 R HN 0.705 nan 8.270 nan 0.000 0.508 140 N N -3.051 115.205 118.700 -0.741 0.000 3.441 140 N HA 0.142 4.883 4.740 0.002 0.000 0.313 140 N C 0.141 175.043 175.510 -1.013 0.000 1.526 140 N CA -0.080 52.351 53.050 -1.031 0.000 0.871 140 N CB -0.147 38.134 38.487 -0.344 0.000 1.779 140 N HN -0.232 nan 8.380 nan 0.000 0.529 141 A N -0.564 122.006 122.820 -0.416 0.000 1.897 141 A HA -0.073 4.249 4.320 0.002 0.000 0.215 141 A C 1.807 179.356 177.584 -0.059 0.000 1.181 141 A CA 1.781 53.767 52.037 -0.086 0.000 0.620 141 A CB -1.117 17.907 19.000 0.040 0.000 0.821 141 A HN 0.785 nan 8.150 nan 0.000 0.443 142 E N 0.430 120.591 120.200 -0.064 0.000 2.012 142 E HA -0.259 4.092 4.350 0.002 0.000 0.197 142 E C 1.807 178.410 176.600 0.004 0.000 1.007 142 E CA 1.580 57.972 56.400 -0.012 0.000 0.816 142 E CB -0.327 29.374 29.700 0.001 0.000 0.762 142 E HN 0.701 nan 8.360 nan 0.000 0.451 143 E N 0.212 120.413 120.200 0.002 0.000 2.130 143 E HA -0.250 4.101 4.350 0.002 0.000 0.196 143 E C 2.016 178.566 176.600 -0.083 0.000 0.998 143 E CA 1.310 57.750 56.400 0.067 0.000 0.806 143 E CB -0.331 29.440 29.700 0.117 0.000 0.738 143 E HN 0.298 nan 8.360 nan 0.000 0.459 144 N N 1.306 119.970 118.700 -0.060 0.000 2.120 144 N HA -0.192 4.549 4.740 0.002 0.000 0.188 144 N C 1.738 177.232 175.510 -0.026 0.000 1.024 144 N CA 1.444 54.497 53.050 0.006 0.000 0.852 144 N CB 0.017 38.616 38.487 0.187 0.000 1.003 144 N HN 0.031 nan 8.380 nan 0.000 0.424 145 K N -0.112 120.285 120.400 -0.005 0.000 2.026 145 K HA -0.077 4.245 4.320 0.002 0.000 0.208 145 K C 1.906 178.493 176.600 -0.022 0.000 1.048 145 K CA 1.246 57.534 56.287 0.001 0.000 0.929 145 K CB -0.286 32.224 32.500 0.018 0.000 0.713 145 K HN 0.222 nan 8.250 nan 0.000 0.439 146 A N 1.687 124.496 122.820 -0.019 0.000 1.865 146 A HA -0.180 4.141 4.320 0.002 0.000 0.217 146 A C 2.123 179.630 177.584 -0.128 0.000 1.191 146 A CA 1.852 53.898 52.037 0.015 0.000 0.623 146 A CB -0.778 18.336 19.000 0.190 0.000 0.826 146 A HN 0.389 nan 8.150 nan 0.000 0.444 147 I N -0.319 119.993 120.570 -0.430 0.000 2.335 147 I HA -0.333 3.838 4.170 0.002 0.000 0.251 147 I C 2.813 178.801 176.117 -0.216 0.000 1.129 147 I CA 1.876 62.850 61.300 -0.544 0.000 1.402 147 I CB -0.400 37.186 38.000 -0.690 0.000 1.069 147 I HN 0.609 nan 8.210 nan 0.000 0.424 148 Q N 1.344 121.069 119.800 -0.125 0.000 2.079 148 Q HA -0.233 4.109 4.340 0.002 0.000 0.200 148 Q C 1.941 177.933 176.000 -0.013 0.000 0.974 148 Q CA 1.651 57.428 55.803 -0.044 0.000 0.840 148 Q CB 0.029 28.762 28.738 -0.008 0.000 0.898 148 Q HN 0.550 nan 8.270 nan 0.000 0.430 149 E N -0.406 119.791 120.200 -0.005 0.000 2.152 149 E HA -0.112 4.239 4.350 0.002 0.000 0.192 149 E C 2.052 178.678 176.600 0.043 0.000 0.983 149 E CA 1.062 57.476 56.400 0.024 0.000 0.818 149 E CB 0.265 29.984 29.700 0.032 0.000 0.758 149 E HN 0.203 nan 8.360 nan 0.000 0.467 150 V N 1.279 121.212 119.914 0.031 0.000 2.323 150 V HA -0.188 3.934 4.120 0.002 0.000 0.244 150 V C 2.324 178.460 176.094 0.070 0.000 1.041 150 V CA 1.771 64.102 62.300 0.051 0.000 1.025 150 V CB -0.592 31.254 31.823 0.038 0.000 0.656 150 V HN 0.288 nan 8.190 nan 0.000 0.451 151 A N -1.247 121.592 122.820 0.033 0.000 1.933 151 A HA -0.218 4.103 4.320 0.002 0.000 0.218 151 A C 1.780 179.443 177.584 0.132 0.000 1.175 151 A CA 2.022 54.100 52.037 0.069 0.000 0.628 151 A CB -0.309 18.699 19.000 0.014 0.000 0.814 151 A HN 0.580 nan 8.150 nan 0.000 0.444 152 K N -2.094 118.355 120.400 0.080 0.000 3.595 152 K HA -0.219 4.102 4.320 0.002 0.000 0.284 152 K C 0.553 177.173 176.600 0.033 0.000 1.150 152 K CA 1.672 57.992 56.287 0.055 0.000 1.056 152 K CB -2.277 30.256 32.500 0.055 0.000 1.354 152 K HN 0.842 nan 8.250 nan 0.000 0.448 153 T N -4.054 110.527 114.554 0.044 0.000 2.654 153 T HA 0.382 4.733 4.350 0.002 0.000 0.289 153 T C -0.392 174.332 174.700 0.041 0.000 1.062 153 T CA -0.296 61.824 62.100 0.033 0.000 1.041 153 T CB 1.907 70.787 68.868 0.020 0.000 1.417 153 T HN 0.014 nan 8.240 nan 0.000 0.510 154 S N 0.169 115.901 115.700 0.053 0.000 2.498 154 S HA 0.550 5.021 4.470 0.002 0.000 0.281 154 S C -0.099 174.533 174.600 0.054 0.000 1.265 154 S CA -0.169 58.075 58.200 0.075 0.000 1.071 154 S CB -1.242 62.046 63.200 0.147 0.000 0.894 154 S HN 1.135 nan 8.310 nan 0.000 0.491 155 A N 4.891 127.691 122.820 -0.033 0.000 2.435 155 A HA 0.758 5.079 4.320 0.002 0.000 0.304 155 A C -0.840 176.688 177.584 -0.094 0.000 1.064 155 A CA -0.723 51.280 52.037 -0.057 0.000 0.727 155 A CB 0.579 19.572 19.000 -0.011 0.000 1.284 155 A HN 0.684 nan 8.150 nan 0.000 0.415 156 F N 0.806 120.770 119.950 0.024 0.000 2.506 156 F HA 0.395 4.923 4.527 0.002 0.000 0.351 156 F C 0.624 176.402 175.800 -0.036 0.000 1.136 156 F CA 0.333 58.347 58.000 0.024 0.000 1.298 156 F CB 0.468 39.609 39.000 0.235 0.000 1.145 156 F HN 0.352 nan 8.300 nan 0.000 0.593 157 L N 1.034 122.332 121.223 0.124 0.000 2.313 157 L HA 0.501 4.842 4.340 0.002 0.000 0.268 157 L C 0.951 177.881 176.870 0.101 0.000 1.010 157 L CA -0.958 53.848 54.840 -0.057 0.000 0.814 157 L CB 1.511 43.322 42.059 -0.414 0.000 1.304 157 L HN 0.715 nan 8.230 nan 0.000 0.441 158 G N 2.346 111.207 108.800 0.102 0.000 3.455 158 G HA2 0.423 4.385 3.960 0.002 0.000 0.250 158 G HA3 0.423 4.385 3.960 0.002 0.000 0.250 158 G C -0.171 174.847 174.900 0.196 0.000 1.071 158 G CA 0.071 45.296 45.100 0.209 0.000 1.812 158 G HN 0.318 nan 8.290 nan 0.000 0.643 159 I N 0.763 121.377 120.570 0.073 0.000 2.533 159 I HA 0.559 4.730 4.170 0.002 0.000 0.290 159 I C -0.125 175.991 176.117 -0.003 0.000 1.056 159 I CA -0.692 60.637 61.300 0.047 0.000 1.057 159 I CB 2.770 40.748 38.000 -0.036 0.000 1.240 159 I HN 0.179 nan 8.210 nan 0.000 0.423 160 T N 0.220 114.791 114.554 0.027 0.000 2.821 160 T HA 0.373 4.724 4.350 0.002 0.000 0.306 160 T C -1.149 173.409 174.700 -0.236 0.000 1.313 160 T CA -0.707 61.335 62.100 -0.097 0.000 1.012 160 T CB 2.115 70.817 68.868 -0.276 0.000 1.298 160 T HN 0.684 nan 8.240 nan 0.000 0.502 161 D N -0.327 119.769 120.400 -0.507 0.000 2.720 161 D HA 0.188 4.830 4.640 0.002 0.000 0.285 161 D C 0.616 176.706 176.300 -0.351 0.000 1.359 161 D CA -0.403 53.208 54.000 -0.647 0.000 0.818 161 D CB 0.230 40.201 40.800 -1.382 0.000 1.108 161 D HN 0.753 nan 8.370 nan 0.000 0.474 162 E N 0.108 120.169 120.200 -0.232 0.000 2.106 162 E HA -0.092 4.259 4.350 0.002 0.000 0.192 162 E C 1.928 178.466 176.600 -0.103 0.000 0.984 162 E CA 0.900 57.213 56.400 -0.145 0.000 0.806 162 E CB 0.383 30.017 29.700 -0.110 0.000 0.750 162 E HN 0.120 nan 8.360 nan 0.000 0.458 163 V N 0.573 120.430 119.914 -0.095 0.000 2.270 163 V HA -0.134 3.987 4.120 0.002 0.000 0.245 163 V C 1.103 177.156 176.094 -0.067 0.000 1.043 163 V CA 1.468 63.730 62.300 -0.063 0.000 1.014 163 V CB -0.086 31.709 31.823 -0.047 0.000 0.645 163 V HN 0.146 nan 8.190 nan 0.000 0.447 164 T N 0.346 114.843 114.554 -0.095 0.000 3.009 164 T HA 0.289 4.641 4.350 0.002 0.000 0.346 164 T C -0.590 174.032 174.700 -0.129 0.000 1.092 164 T CA -0.381 61.668 62.100 -0.086 0.000 1.080 164 T CB 1.244 70.075 68.868 -0.061 0.000 1.037 164 T HN 0.340 nan 8.240 nan 0.000 0.487 165 E N 1.890 122.023 120.200 -0.112 0.000 2.900 165 E HA 0.216 4.568 4.350 0.002 0.000 0.259 165 E C 1.433 177.960 176.600 -0.122 0.000 0.918 165 E CA 1.914 58.239 56.400 -0.125 0.000 0.960 165 E CB -0.410 29.263 29.700 -0.045 0.000 0.908 165 E HN 0.908 nan 8.360 nan 0.000 0.511 166 G N 4.156 112.845 108.800 -0.184 0.000 2.284 166 G HA2 -0.247 3.714 3.960 0.002 0.000 0.230 166 G HA3 -0.247 3.714 3.960 0.002 0.000 0.230 166 G C -0.111 174.773 174.900 -0.025 0.000 1.021 166 G CA 0.192 45.253 45.100 -0.064 0.000 0.619 166 G HN 0.524 nan 8.290 nan 0.000 0.510 167 Q N 0.835 120.563 119.800 -0.119 0.000 2.509 167 Q HA 0.550 4.891 4.340 0.002 0.000 0.236 167 Q C -0.478 175.461 176.000 -0.103 0.000 1.073 167 Q CA -0.406 55.378 55.803 -0.031 0.000 0.867 167 Q CB 0.318 29.037 28.738 -0.031 0.000 1.181 167 Q HN 0.353 nan 8.270 nan 0.000 0.526 168 F N 2.333 122.292 119.950 0.016 0.000 2.471 168 F HA 0.252 4.780 4.527 0.002 0.000 0.353 168 F C 0.775 176.526 175.800 -0.081 0.000 1.113 168 F CA 0.413 58.421 58.000 0.013 0.000 1.262 168 F CB 0.544 39.627 39.000 0.138 0.000 1.146 168 F HN 0.237 nan 8.300 nan 0.000 0.578 169 M N 2.411 122.015 119.600 0.005 0.000 2.593 169 M HA 0.313 4.795 4.480 0.002 0.000 0.290 169 M C -1.171 175.072 176.300 -0.095 0.000 1.244 169 M CA -1.031 54.209 55.300 -0.100 0.000 0.857 169 M CB 1.831 34.414 32.600 -0.029 0.000 1.738 169 M HN 0.339 nan 8.290 nan 0.000 0.461 170 Y N 0.169 120.531 120.300 0.104 0.000 2.309 170 Y HA 0.206 4.757 4.550 0.002 0.000 0.327 170 Y C 1.650 177.593 175.900 0.071 0.000 1.172 170 Y CA -0.455 57.696 58.100 0.085 0.000 1.280 170 Y CB 0.310 38.817 38.460 0.079 0.000 1.234 170 Y HN 0.505 nan 8.280 nan 0.000 0.512 171 V N -1.130 118.932 119.914 0.247 0.000 3.026 171 V HA -0.158 3.963 4.120 0.002 0.000 0.265 171 V C 1.011 177.179 176.094 0.124 0.000 1.121 171 V CA 1.973 64.375 62.300 0.169 0.000 1.142 171 V CB -1.465 30.464 31.823 0.178 0.000 0.730 171 V HN 0.936 nan 8.190 nan 0.000 0.503 172 T N -2.414 112.225 114.554 0.141 0.000 3.054 172 T HA 0.585 4.936 4.350 0.002 0.000 0.255 172 T C 0.926 175.690 174.700 0.107 0.000 1.035 172 T CA 0.347 62.500 62.100 0.088 0.000 0.941 172 T CB 0.087 68.980 68.868 0.042 0.000 1.026 172 T HN 1.744 nan 8.240 nan 0.000 0.533 173 G N -0.461 108.435 108.800 0.159 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 -0.042 174.996 174.900 0.231 0.000 1.180 173 G CA -0.559 44.631 45.100 0.149 0.000 0.767 173 G HN 1.776 nan 8.290 nan 0.000 0.646 174 G N 0.333 109.243 108.800 0.184 0.000 2.617 174 G HA2 0.357 4.318 3.960 0.002 0.000 0.686 174 G HA3 0.357 4.318 3.960 0.002 0.000 0.686 174 G C -0.269 174.707 174.900 0.127 0.000 1.214 174 G CA 0.058 45.287 45.100 0.215 0.000 0.796 174 G HN 1.026 nan 8.290 nan 0.000 0.654 175 R N -0.226 120.324 120.500 0.084 0.000 2.500 175 R HA 0.512 4.854 4.340 0.002 0.000 0.275 175 R C 0.592 176.861 176.300 -0.052 0.000 1.051 175 R CA -0.856 55.238 56.100 -0.010 0.000 1.088 175 R CB 0.524 30.852 30.300 0.045 0.000 1.063 175 R HN 0.435 nan 8.270 nan 0.000 0.511 176 L N 1.489 122.619 121.223 -0.155 0.000 2.615 176 L HA -0.085 4.256 4.340 0.002 0.000 0.284 176 L C 1.536 178.520 176.870 0.191 0.000 1.237 176 L CA 1.222 56.025 54.840 -0.061 0.000 0.905 176 L CB 0.483 42.577 42.059 0.057 0.000 1.149 176 L HN 0.837 nan 8.230 nan 0.000 0.499 177 T N -0.076 114.709 114.554 0.386 0.000 3.044 177 T HA 0.285 4.636 4.350 0.002 0.000 0.260 177 T C -0.295 174.614 174.700 0.347 0.000 1.019 177 T CA -0.270 62.020 62.100 0.318 0.000 0.921 177 T CB -0.157 68.897 68.868 0.311 0.000 1.053 177 T HN 0.421 nan 8.240 nan 0.000 0.533 178 Y N 1.195 121.616 120.300 0.202 0.000 2.527 178 Y HA 0.476 5.027 4.550 0.002 0.000 0.328 178 Y C -1.696 174.252 175.900 0.079 0.000 1.216 178 Y CA -0.940 57.228 58.100 0.115 0.000 1.152 178 Y CB 0.886 39.420 38.460 0.123 0.000 1.342 178 Y HN 0.297 nan 8.280 nan 0.000 0.465 179 S N 3.195 118.261 115.700 -1.056 0.000 2.625 179 S HA 0.641 5.112 4.470 0.002 0.000 0.271 179 S C -1.536 171.973 174.600 -1.818 0.000 1.161 179 S CA -0.738 56.614 58.200 -1.414 0.000 0.820 179 S CB 2.053 64.878 63.200 -0.626 0.000 1.137 179 S HN 0.875 nan 8.310 nan 0.000 0.470 180 N N -0.328 116.969 118.700 -2.338 0.000 2.635 180 N HA 0.306 5.047 4.740 0.002 0.000 0.252 180 N C -1.494 173.265 175.510 -1.251 0.000 1.589 180 N CA -0.397 51.760 53.050 -1.489 0.000 0.828 180 N CB 0.097 37.870 38.487 -1.190 0.000 1.403 180 N HN 0.693 nan 8.380 nan 0.000 0.518 181 W N 1.244 122.087 121.300 -0.761 0.000 1.741 181 W HA 0.285 4.945 4.660 0.001 0.000 0.363 181 W C 1.167 177.538 176.519 -0.247 0.000 1.564 181 W CA -0.167 56.965 57.345 -0.356 0.000 1.688 181 W CB 0.388 29.694 29.460 -0.256 0.000 1.382 181 W HN 0.009 nan 8.180 nan 0.000 0.725 182 K N 0.808 121.313 120.400 0.174 0.000 2.095 182 K HA 0.117 4.439 4.320 0.002 0.000 0.252 182 K C 1.293 177.912 176.600 0.031 0.000 0.977 182 K CA -0.531 55.792 56.287 0.060 0.000 0.900 182 K CB 1.055 33.595 32.500 0.065 0.000 1.060 182 K HN 0.502 nan 8.250 nan 0.000 0.449 183 K N 1.177 121.574 120.400 -0.006 0.000 2.127 183 K HA -0.227 4.094 4.320 0.002 0.000 0.212 183 K C 0.295 176.872 176.600 -0.037 0.000 1.050 183 K CA 2.265 58.537 56.287 -0.025 0.000 0.929 183 K CB -0.270 32.214 32.500 -0.027 0.000 0.715 183 K HN 0.678 nan 8.250 nan 0.000 0.457 184 D N 0.155 120.535 120.400 -0.034 0.000 2.643 184 D HA 0.082 4.723 4.640 0.002 0.000 0.244 184 D C -0.402 175.863 176.300 -0.058 0.000 1.257 184 D CA -0.273 53.697 54.000 -0.050 0.000 0.831 184 D CB 0.347 41.117 40.800 -0.050 0.000 1.043 184 D HN 0.111 nan 8.370 nan 0.000 0.488 185 Q N 0.802 120.564 119.800 -0.063 0.000 2.413 185 Q HA 0.484 4.826 4.340 0.002 0.000 0.276 185 Q C -2.812 172.952 176.000 -0.394 0.000 1.099 185 Q CA -1.910 53.835 55.803 -0.097 0.000 0.814 185 Q CB 2.295 31.097 28.738 0.107 0.000 1.379 185 Q HN 0.027 nan 8.270 nan 0.000 0.436 186 P HA 0.173 nan 4.420 nan 0.000 0.284 186 P C -0.168 177.036 177.300 -0.161 0.000 1.253 186 P CA -0.202 62.625 63.100 -0.455 0.000 0.800 186 P CB 0.741 32.001 31.700 -0.734 0.000 0.961 187 D N 0.092 120.494 120.400 0.003 0.000 2.469 187 D HA 0.027 4.669 4.640 0.002 0.000 0.213 187 D C 0.137 176.550 176.300 0.188 0.000 1.135 187 D CA -0.065 53.980 54.000 0.074 0.000 0.834 187 D CB -0.734 40.109 40.800 0.071 0.000 1.009 187 D HN 0.296 nan 8.370 nan 0.000 0.507 188 D N 0.250 120.775 120.400 0.208 0.000 2.702 188 D HA -0.257 4.384 4.640 0.002 0.000 0.233 188 D C -0.788 175.730 176.300 0.362 0.000 1.164 188 D CA 0.404 54.554 54.000 0.251 0.000 0.638 188 D CB -1.456 39.479 40.800 0.225 0.000 1.041 188 D HN 0.383 nan 8.370 nan 0.000 0.422 189 W N 0.357 121.753 121.300 0.160 0.000 2.343 189 W HA 0.148 4.810 4.660 0.004 0.000 0.337 189 W C 0.108 176.684 176.519 0.096 0.000 1.320 189 W CA 0.074 57.517 57.345 0.163 0.000 1.290 189 W CB -0.028 29.516 29.460 0.141 0.000 1.206 189 W HN 0.194 nan 8.180 nan 0.000 0.565 190 Y N 3.057 123.078 120.300 -0.466 0.000 2.449 190 Y HA 0.213 4.765 4.550 0.003 0.000 0.254 190 Y C 2.135 177.308 175.900 -1.212 0.000 1.140 190 Y CA 0.699 58.353 58.100 -0.742 0.000 1.272 190 Y CB 0.183 38.421 38.460 -0.370 0.000 1.114 190 Y HN 0.630 nan 8.280 nan 0.000 0.525 191 G N -0.942 106.827 108.800 -1.719 0.000 2.956 191 G HA2 -0.160 3.802 3.960 0.002 0.000 0.207 191 G HA3 -0.160 3.802 3.960 0.002 0.000 0.207 191 G C 0.988 174.834 174.900 -1.757 0.000 1.162 191 G CA 0.436 44.647 45.100 -1.482 0.000 0.796 191 G HN 0.573 nan 8.290 nan 0.000 0.527 192 H N -1.867 116.244 119.070 -1.598 0.000 2.529 192 H HA 0.242 4.799 4.556 0.002 0.000 0.277 192 H C 2.118 177.262 175.328 -0.308 0.000 0.999 192 H CA 0.375 55.975 56.048 -0.746 0.000 1.256 192 H CB -0.289 29.301 29.762 -0.287 0.000 1.402 192 H HN 0.282 nan 8.280 nan 0.000 0.566 193 G N 0.673 109.324 108.800 -0.248 0.000 2.320 193 G HA2 -0.355 3.606 3.960 0.002 0.000 0.242 193 G HA3 -0.355 3.606 3.960 0.002 0.000 0.242 193 G C 1.157 176.127 174.900 0.116 0.000 1.033 193 G CA 0.397 45.469 45.100 -0.047 0.000 0.620 193 G HN 0.452 nan 8.290 nan 0.000 0.517 194 L N 1.749 123.187 121.223 0.358 0.000 2.642 194 L HA 0.338 4.679 4.340 0.002 0.000 0.236 194 L C 1.619 178.584 176.870 0.157 0.000 1.169 194 L CA 0.673 55.602 54.840 0.147 0.000 0.851 194 L CB -1.147 40.867 42.059 -0.075 0.000 0.968 194 L HN 1.420 nan 8.230 nan 0.000 0.453 195 G N -0.449 108.478 108.800 0.212 0.000 2.999 195 G HA2 0.228 4.189 3.960 0.002 0.000 0.686 195 G HA3 0.228 4.189 3.960 0.002 0.000 0.686 195 G C 0.143 175.114 174.900 0.120 0.000 1.057 195 G CA -0.399 44.764 45.100 0.105 0.000 0.784 195 G HN 0.735 nan 8.290 nan 0.000 0.575 196 G N 0.331 109.122 108.800 -0.015 0.000 2.728 196 G HA2 0.512 4.474 3.960 0.002 0.000 0.294 196 G HA3 0.512 4.474 3.960 0.002 0.000 0.294 196 G C 1.148 175.568 174.900 -0.801 0.000 1.342 196 G CA 0.676 45.663 45.100 -0.189 0.000 0.866 196 G HN 2.481 nan 8.290 nan 0.000 0.534 197 G N -1.190 106.966 108.800 -1.074 0.000 2.829 197 G HA2 0.622 4.583 3.960 0.002 0.000 0.173 197 G HA3 0.622 4.583 3.960 0.002 0.000 0.173 197 G C -0.307 174.468 174.900 -0.209 0.000 1.476 197 G CA 0.250 44.656 45.100 -1.157 0.000 1.072 197 G HN 0.835 nan 8.290 nan 0.000 0.577 198 E N 0.270 120.443 120.200 -0.046 0.000 2.279 198 E HA 0.257 4.609 4.350 0.002 0.000 0.252 198 E C -1.122 175.523 176.600 0.074 0.000 0.894 198 E CA -0.418 56.029 56.400 0.078 0.000 0.785 198 E CB 1.872 31.702 29.700 0.217 0.000 1.237 198 E HN 0.307 nan 8.360 nan 0.000 0.418 199 D N 1.176 121.575 120.400 -0.002 0.000 2.433 199 D HA 0.100 4.741 4.640 0.002 0.000 0.211 199 D C -0.012 176.241 176.300 -0.079 0.000 1.114 199 D CA 0.081 54.039 54.000 -0.069 0.000 0.837 199 D CB 0.441 41.153 40.800 -0.147 0.000 0.984 199 D HN 0.242 nan 8.370 nan 0.000 0.505 200 c N 0.685 119.257 118.600 -0.048 0.000 2.397 200 c HA 0.625 5.196 4.570 0.002 0.000 0.343 200 c C 0.279 174.411 174.090 0.070 0.000 1.188 200 c CA -0.632 55.586 56.329 -0.186 0.000 1.992 200 c CB 2.126 44.382 42.510 -0.425 0.000 2.358 200 c HN -0.075 nan 8.230 nan 0.000 0.518 201 V N 2.533 122.435 119.914 -0.019 0.000 2.459 201 V HA 0.544 4.666 4.120 0.002 0.000 0.295 201 V C -0.463 175.582 176.094 -0.082 0.000 1.029 201 V CA -0.295 61.948 62.300 -0.095 0.000 0.874 201 V CB 1.433 33.069 31.823 -0.313 0.000 0.985 201 V HN 1.089 nan 8.190 nan 0.000 0.438 202 H N 2.449 121.377 119.070 -0.238 0.000 2.928 202 H HA 0.759 5.317 4.556 0.002 0.000 0.371 202 H C -1.063 174.045 175.328 -0.367 0.000 1.186 202 H CA -0.936 54.891 56.048 -0.369 0.000 1.134 202 H CB 1.508 30.796 29.762 -0.791 0.000 1.824 202 H HN 0.595 nan 8.280 nan 0.000 0.554 203 I N 2.171 122.664 120.570 -0.128 0.000 2.783 203 I HA 0.440 4.612 4.170 0.002 0.000 0.312 203 I C -0.426 175.779 176.117 0.147 0.000 0.988 203 I CA -0.872 60.400 61.300 -0.047 0.000 1.182 203 I CB 1.088 39.046 38.000 -0.069 0.000 1.368 203 I HN 0.557 nan 8.210 nan 0.000 0.511 204 V N 3.817 123.808 119.914 0.128 0.000 4.813 204 V HA 0.243 4.364 4.120 0.002 0.000 0.275 204 V C 0.402 176.546 176.094 0.085 0.000 1.377 204 V CA -0.289 62.093 62.300 0.137 0.000 0.774 204 V CB 0.844 32.740 31.823 0.121 0.000 1.308 204 V HN 0.752 nan 8.190 nan 0.000 0.426 205 D N 0.314 120.755 120.400 0.068 0.000 2.338 205 D HA -0.020 4.622 4.640 0.002 0.000 0.208 205 D C 1.258 177.582 176.300 0.040 0.000 0.997 205 D CA 0.805 54.833 54.000 0.046 0.000 0.880 205 D CB -0.141 40.681 40.800 0.036 0.000 0.980 205 D HN 0.645 nan 8.370 nan 0.000 0.509 206 N N 0.190 118.916 118.700 0.043 0.000 2.398 206 N HA 0.137 4.879 4.740 0.002 0.000 0.188 206 N C 1.451 176.985 175.510 0.039 0.000 1.122 206 N CA 0.779 53.849 53.050 0.033 0.000 0.866 206 N CB 0.434 38.936 38.487 0.026 0.000 0.970 206 N HN 0.154 nan 8.380 nan 0.000 0.462 207 G N -0.451 108.386 108.800 0.062 0.000 2.234 207 G HA2 -0.266 3.696 3.960 0.002 0.000 0.235 207 G HA3 -0.266 3.696 3.960 0.002 0.000 0.235 207 G C -0.090 174.892 174.900 0.136 0.000 0.997 207 G CA 0.053 45.208 45.100 0.091 0.000 0.623 207 G HN 0.284 nan 8.290 nan 0.000 0.514 208 L N 0.247 121.519 121.223 0.081 0.000 2.467 208 L HA 0.411 4.752 4.340 0.002 0.000 0.270 208 L C 0.897 177.891 176.870 0.207 0.000 1.205 208 L CA -0.513 54.358 54.840 0.052 0.000 0.828 208 L CB 0.201 42.270 42.059 0.016 0.000 1.101 208 L HN 0.202 nan 8.230 nan 0.000 0.479 209 W N 1.053 122.218 121.300 -0.225 0.000 2.497 209 W HA 0.467 5.130 4.660 0.004 0.000 0.359 209 W C -0.054 176.330 176.519 -0.224 0.000 1.131 209 W CA -0.987 56.132 57.345 -0.377 0.000 1.280 209 W CB 0.556 29.544 29.460 -0.787 0.000 1.319 209 W HN 0.372 nan 8.180 nan 0.000 0.626 210 N N 0.939 119.557 118.700 -0.137 0.000 2.431 210 N HA 0.124 4.865 4.740 0.002 0.000 0.275 210 N C -1.875 173.619 175.510 -0.027 0.000 1.091 210 N CA -0.453 52.575 53.050 -0.036 0.000 0.922 210 N CB 1.224 39.596 38.487 -0.191 0.000 1.666 210 N HN 0.310 nan 8.380 nan 0.000 0.484 211 D N 1.531 122.125 120.400 0.323 0.000 2.277 211 D HA 0.282 4.924 4.640 0.002 0.000 0.249 211 D C -0.834 175.627 176.300 0.268 0.000 1.134 211 D CA 0.200 54.408 54.000 0.347 0.000 0.863 211 D CB 1.328 42.388 40.800 0.434 0.000 1.143 211 D HN 0.440 nan 8.370 nan 0.000 0.458 212 D N 0.418 120.984 120.400 0.276 0.000 2.614 212 D HA 0.230 4.871 4.640 0.002 0.000 0.264 212 D C -0.911 175.515 176.300 0.212 0.000 1.092 212 D CA -0.708 53.479 54.000 0.311 0.000 1.071 212 D CB 2.398 43.458 40.800 0.433 0.000 1.443 212 D HN 0.290 nan 8.370 nan 0.000 0.528 213 S N -0.136 115.637 115.700 0.122 0.000 2.531 213 S HA 0.081 4.552 4.470 0.002 0.000 0.279 213 S C 1.451 176.124 174.600 0.122 0.000 1.305 213 S CA -0.525 57.658 58.200 -0.028 0.000 1.058 213 S CB 0.086 63.091 63.200 -0.325 0.000 0.899 213 S HN 0.499 nan 8.310 nan 0.000 0.493 214 c N 4.204 122.818 118.600 0.024 0.000 2.419 214 c HA -0.041 4.530 4.570 0.002 0.000 0.283 214 c C 2.496 176.661 174.090 0.125 0.000 1.373 214 c CA 0.313 56.642 56.329 0.000 0.000 1.781 214 c CB -1.475 40.974 42.510 -0.101 0.000 1.886 214 c HN 0.893 nan 8.230 nan 0.000 0.520 215 Q N 0.332 120.184 119.800 0.085 0.000 2.230 215 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 215 Q C 1.440 177.527 176.000 0.144 0.000 0.963 215 Q CA 0.504 56.357 55.803 0.083 0.000 0.866 215 Q CB 0.028 28.772 28.738 0.010 0.000 0.931 215 Q HN 0.641 nan 8.270 nan 0.000 0.452 216 R N 2.445 123.074 120.500 0.215 0.000 2.543 216 R HA 0.098 4.440 4.340 0.002 0.000 0.277 216 R C -2.396 174.087 176.300 0.306 0.000 1.074 216 R CA -1.489 54.734 56.100 0.205 0.000 1.076 216 R CB 0.517 30.961 30.300 0.240 0.000 0.993 216 R HN -0.096 nan 8.270 nan 0.000 0.459 217 P HA 0.153 nan 4.420 nan 0.000 0.286 217 P C -1.607 175.453 177.300 -0.400 0.000 1.269 217 P CA 0.007 63.101 63.100 -0.011 0.000 0.787 217 P CB 0.751 32.416 31.700 -0.059 0.000 0.920 218 Y N -0.770 119.407 120.300 -0.206 0.000 2.644 218 Y HA 0.255 4.806 4.550 0.002 0.000 0.338 218 Y C 0.815 176.609 175.900 -0.176 0.000 1.119 218 Y CA -0.576 57.273 58.100 -0.418 0.000 1.060 218 Y CB 1.382 39.194 38.460 -1.080 0.000 1.294 218 Y HN 0.142 nan 8.280 nan 0.000 0.472 219 T N 2.140 116.713 114.554 0.030 0.000 2.871 219 T HA 0.330 4.681 4.350 0.002 0.000 0.296 219 T C 0.045 174.798 174.700 0.088 0.000 0.998 219 T CA 0.015 62.149 62.100 0.056 0.000 1.162 219 T CB -0.056 68.848 68.868 0.060 0.000 0.947 219 T HN 0.648 nan 8.240 nan 0.000 0.536 220 A N 3.786 126.655 122.820 0.082 0.000 2.320 220 A HA 0.573 4.895 4.320 0.002 0.000 0.287 220 A C -0.205 177.393 177.584 0.025 0.000 1.181 220 A CA -0.564 51.519 52.037 0.077 0.000 0.831 220 A CB 0.355 19.387 19.000 0.054 0.000 1.102 220 A HN 0.696 nan 8.150 nan 0.000 0.513 221 V N 2.957 122.883 119.914 0.021 0.000 2.482 221 V HA 0.281 4.402 4.120 0.002 0.000 0.295 221 V C -0.265 175.817 176.094 -0.021 0.000 1.026 221 V CA -0.646 61.648 62.300 -0.010 0.000 0.856 221 V CB 1.140 32.945 31.823 -0.030 0.000 1.001 221 V HN 1.049 nan 8.190 nan 0.000 0.424 222 c N 3.957 122.529 118.600 -0.047 0.000 2.358 222 c HA 0.807 5.378 4.570 0.002 0.000 0.354 222 c C 0.253 174.193 174.090 -0.251 0.000 1.183 222 c CA -0.636 55.586 56.329 -0.178 0.000 2.150 222 c CB 1.050 43.428 42.510 -0.219 0.000 2.361 222 c HN 1.030 nan 8.230 nan 0.000 0.535 223 E N 0.482 120.390 120.200 -0.486 0.000 2.312 223 E HA 0.784 5.135 4.350 0.002 0.000 0.267 223 E C -1.799 174.240 176.600 -0.934 0.000 0.894 223 E CA -0.433 55.682 56.400 -0.474 0.000 0.773 223 E CB 1.288 30.921 29.700 -0.113 0.000 1.241 223 E HN 0.497 nan 8.360 nan 0.000 0.432 224 F N 0.877 120.730 119.950 -0.161 0.000 2.576 224 F HA 0.458 4.986 4.527 0.002 0.000 0.313 224 F C -2.190 173.576 175.800 -0.057 0.000 1.078 224 F CA -2.439 55.540 58.000 -0.036 0.000 0.921 224 F CB 1.875 40.939 39.000 0.106 0.000 1.232 224 F HN 0.347 nan 8.300 nan 0.000 0.459 225 P HA 0.121 nan 4.420 nan 0.000 0.268 225 P C -0.548 176.779 177.300 0.046 0.000 1.208 225 P CA -0.079 63.046 63.100 0.041 0.000 0.777 225 P CB 0.710 32.438 31.700 0.045 0.000 0.875 226 A N 0.000 122.822 122.820 0.003 0.000 2.254 226 A HA 0.000 4.321 4.320 0.002 0.000 0.244 226 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 226 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486