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_2 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 0.879 121.448 120.570 -0.002 0.000 2.208 74 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 74 I C 2.239 178.355 176.117 -0.002 0.000 1.097 74 I CA 1.950 63.249 61.300 -0.002 0.000 1.363 74 I CB -0.166 37.832 38.000 -0.002 0.000 1.051 74 I HN 0.897 nan 8.210 nan 0.000 0.413 75 E N 0.539 120.737 120.200 -0.002 0.000 2.085 75 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 75 E C 2.266 178.865 176.600 -0.003 0.000 0.994 75 E CA 1.142 57.541 56.400 -0.002 0.000 0.801 75 E CB -0.292 29.407 29.700 -0.002 0.000 0.743 75 E HN 0.254 nan 8.360 nan 0.000 0.453 76 V N 0.958 120.870 119.914 -0.003 0.000 2.295 76 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 76 V C 2.297 178.389 176.094 -0.003 0.000 1.049 76 V CA 1.882 64.181 62.300 -0.003 0.000 1.024 76 V CB -0.368 31.453 31.823 -0.003 0.000 0.648 76 V HN 0.212 nan 8.190 nan 0.000 0.447 77 K N -0.506 119.893 120.400 -0.003 0.000 2.057 77 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 77 K C 2.140 178.738 176.600 -0.003 0.000 1.049 77 K CA 1.551 57.836 56.287 -0.003 0.000 0.931 77 K CB -0.208 32.290 32.500 -0.003 0.000 0.714 77 K HN 0.297 nan 8.250 nan 0.000 0.440 78 L N 0.887 122.108 121.223 -0.003 0.000 2.046 78 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 78 L C 2.211 179.079 176.870 -0.004 0.000 1.077 78 L CA 2.011 56.849 54.840 -0.003 0.000 0.747 78 L CB -0.700 41.357 42.059 -0.003 0.000 0.896 78 L HN 0.230 nan 8.230 nan 0.000 0.432 79 A N -0.626 122.192 122.820 -0.004 0.000 1.902 79 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 79 A C 2.091 179.673 177.584 -0.004 0.000 1.181 79 A CA 2.123 54.157 52.037 -0.004 0.000 0.623 79 A CB -0.959 18.039 19.000 -0.004 0.000 0.818 79 A HN 0.670 nan 8.150 nan 0.000 0.443 80 N N -0.729 117.968 118.700 -0.004 0.000 2.166 80 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 80 N C 1.812 177.319 175.510 -0.005 0.000 1.019 80 N CA 1.513 54.560 53.050 -0.005 0.000 0.856 80 N CB -0.246 38.239 38.487 -0.004 0.000 0.993 80 N HN 0.463 nan 8.380 nan 0.000 0.426 81 M N 0.658 120.256 119.600 -0.005 0.000 2.229 81 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 81 M C 1.683 177.980 176.300 -0.005 0.000 1.063 81 M CA 1.331 56.628 55.300 -0.005 0.000 1.114 81 M CB -0.047 32.551 32.600 -0.004 0.000 1.387 81 M HN 0.154 nan 8.290 nan 0.000 0.420 82 E N 0.387 120.584 120.200 -0.005 0.000 2.106 82 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 82 E C 2.105 178.702 176.600 -0.006 0.000 0.984 82 E CA 1.157 57.554 56.400 -0.005 0.000 0.806 82 E CB -0.108 29.589 29.700 -0.005 0.000 0.750 82 E HN 0.501 nan 8.360 nan 0.000 0.458 83 A N 1.591 124.408 122.820 -0.006 0.000 1.902 83 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 83 A C 2.003 179.582 177.584 -0.007 0.000 1.181 83 A CA 1.213 53.246 52.037 -0.007 0.000 0.623 83 A CB -0.295 18.701 19.000 -0.006 0.000 0.818 83 A HN 0.100 nan 8.150 nan 0.000 0.443 84 E N -0.143 120.053 120.200 -0.007 0.000 2.058 84 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 84 E C 2.011 178.606 176.600 -0.008 0.000 0.997 84 E CA 1.353 57.748 56.400 -0.007 0.000 0.801 84 E CB -0.359 29.337 29.700 -0.007 0.000 0.746 84 E HN 0.730 nan 8.360 nan 0.000 0.450 85 I N 1.804 122.369 120.570 -0.008 0.000 2.226 85 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 85 I C 2.046 178.158 176.117 -0.009 0.000 1.100 85 I CA 0.848 62.143 61.300 -0.008 0.000 1.374 85 I CB -0.344 37.652 38.000 -0.007 0.000 1.057 85 I HN 0.038 nan 8.210 nan 0.000 0.413 86 N N 0.362 119.057 118.700 -0.009 0.000 2.166 86 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 86 N C 1.857 177.360 175.510 -0.011 0.000 1.019 86 N CA 1.740 54.784 53.050 -0.010 0.000 0.856 86 N CB -0.601 37.880 38.487 -0.009 0.000 0.993 86 N HN 0.317 nan 8.380 nan 0.000 0.426 87 T N 1.892 116.439 114.554 -0.011 0.000 2.746 87 T HA 0.003 4.353 4.350 -0.001 0.000 0.267 87 T C 2.128 176.820 174.700 -0.013 0.000 1.039 87 T CA 0.615 62.708 62.100 -0.012 0.000 1.142 87 T CB -0.155 68.706 68.868 -0.011 0.000 0.866 87 T HN 0.146 nan 8.240 nan 0.000 0.444 88 L N 0.408 121.624 121.223 -0.012 0.000 2.093 88 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 88 L C 2.735 179.596 176.870 -0.014 0.000 1.085 88 L CA 1.077 55.909 54.840 -0.013 0.000 0.755 88 L CB -0.380 41.672 42.059 -0.012 0.000 0.904 88 L HN 0.145 nan 8.230 nan 0.000 0.435 89 K N -0.315 120.077 120.400 -0.014 0.000 2.097 89 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 89 K C 2.227 178.817 176.600 -0.017 0.000 1.049 89 K CA 1.369 57.647 56.287 -0.014 0.000 0.933 89 K CB -0.184 32.308 32.500 -0.012 0.000 0.717 89 K HN 0.231 nan 8.250 nan 0.000 0.442 90 S N 1.357 117.047 115.700 -0.017 0.000 2.387 90 S HA -0.100 4.370 4.470 -0.001 0.000 0.226 90 S C 1.945 176.531 174.600 -0.022 0.000 1.026 90 S CA 1.065 59.253 58.200 -0.020 0.000 0.972 90 S CB -0.029 63.159 63.200 -0.019 0.000 0.814 90 S HN 0.307 nan 8.310 nan 0.000 0.477 91 K N 0.823 121.211 120.400 -0.020 0.000 2.057 91 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 91 K C 2.070 178.657 176.600 -0.023 0.000 1.049 91 K CA 0.954 57.229 56.287 -0.021 0.000 0.931 91 K CB -0.241 32.248 32.500 -0.018 0.000 0.714 91 K HN 0.192 nan 8.250 nan 0.000 0.440 92 L N 1.581 122.791 121.223 -0.022 0.000 2.093 92 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 92 L C 2.100 178.953 176.870 -0.028 0.000 1.085 92 L CA 1.924 56.749 54.840 -0.025 0.000 0.755 92 L CB -0.536 41.508 42.059 -0.024 0.000 0.904 92 L HN 0.250 nan 8.230 nan 0.000 0.435 93 E N -0.447 119.737 120.200 -0.027 0.000 2.077 93 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 93 E C 2.071 178.650 176.600 -0.034 0.000 0.989 93 E CA 1.738 58.121 56.400 -0.029 0.000 0.800 93 E CB -0.588 29.096 29.700 -0.027 0.000 0.746 93 E HN 0.417 nan 8.360 nan 0.000 0.452 94 L N 0.376 121.579 121.223 -0.034 0.000 2.046 94 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 94 L C 2.218 179.070 176.870 -0.031 0.000 1.077 94 L CA 2.322 57.138 54.840 -0.039 0.000 0.747 94 L CB -1.010 41.027 42.059 -0.038 0.000 0.896 94 L HN 0.176 nan 8.230 nan 0.000 0.432 95 T N -0.178 114.362 114.554 -0.023 0.000 2.720 95 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 95 T C 1.681 176.380 174.700 -0.002 0.000 1.037 95 T CA 2.089 64.182 62.100 -0.012 0.000 1.144 95 T CB -0.525 68.330 68.868 -0.021 0.000 0.864 95 T HN 0.526 nan 8.240 nan 0.000 0.444 96 N N 0.287 118.973 118.700 -0.023 0.000 2.188 96 N HA -0.031 4.708 4.740 -0.001 0.000 0.184 96 N C 2.008 177.499 175.510 -0.031 0.000 1.018 96 N CA 0.761 53.794 53.050 -0.027 0.000 0.858 96 N CB 0.023 38.482 38.487 -0.047 0.000 0.989 96 N HN 0.343 nan 8.380 nan 0.000 0.426 97 K N 0.569 120.943 120.400 -0.044 0.000 2.057 97 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 97 K C 1.933 178.510 176.600 -0.039 0.000 1.050 97 K CA 0.706 56.954 56.287 -0.065 0.000 0.935 97 K CB -0.203 32.253 32.500 -0.074 0.000 0.715 97 K HN 0.081 nan 8.250 nan 0.000 0.439 98 L N 1.280 122.496 121.223 -0.012 0.000 2.017 98 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 98 L C 2.417 179.339 176.870 0.087 0.000 1.073 98 L CA 1.866 56.730 54.840 0.039 0.000 0.745 98 L CB -0.791 41.284 42.059 0.028 0.000 0.894 98 L HN 0.315 nan 8.230 nan 0.000 0.432 99 H N -0.382 118.668 119.070 -0.033 0.000 2.319 99 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 99 H C 1.910 177.154 175.328 -0.139 0.000 1.092 99 H CA 1.703 57.724 56.048 -0.046 0.000 1.302 99 H CB 0.162 29.894 29.762 -0.051 0.000 1.373 99 H HN 0.451 nan 8.280 nan 0.000 0.497 100 A N 0.999 123.616 122.820 -0.338 0.000 1.883 100 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 100 A C 2.432 179.681 177.584 -0.559 0.000 1.186 100 A CA 1.624 53.127 52.037 -0.889 0.000 0.624 100 A CB -1.394 17.129 19.000 -0.796 0.000 0.822 100 A HN 0.549 nan 8.150 nan 0.000 0.444 101 F N 2.040 121.772 119.950 -0.363 0.000 2.095 101 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 101 F C 2.802 178.503 175.800 -0.166 0.000 1.104 101 F CA 2.258 60.130 58.000 -0.214 0.000 1.232 101 F CB -0.479 38.438 39.000 -0.138 0.000 0.987 101 F HN 0.326 nan 8.300 nan 0.000 0.475 102 S N -0.149 115.476 115.700 -0.125 0.000 2.399 102 S HA -0.190 4.280 4.470 -0.001 0.000 0.231 102 S C 1.740 176.215 174.600 -0.208 0.000 1.022 102 S CA 1.279 59.373 58.200 -0.177 0.000 0.983 102 S CB -0.539 62.631 63.200 -0.050 0.000 0.803 102 S HN 0.355 nan 8.310 nan 0.000 0.480 103 M N 1.018 120.478 119.600 -0.233 0.000 2.563 103 M HA 0.293 4.772 4.480 -0.001 0.000 0.231 103 M C 1.634 177.988 176.300 0.089 0.000 1.136 103 M CA 0.561 55.835 55.300 -0.044 0.000 1.026 103 M CB -0.873 31.779 32.600 0.087 0.000 1.597 103 M HN 0.689 nan 8.290 nan 0.000 0.495 104 G N 0.898 109.649 108.800 -0.081 0.000 2.159 104 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.227 104 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.227 104 G C 0.302 175.220 174.900 0.030 0.000 0.986 104 G CA -0.034 45.044 45.100 -0.038 0.000 0.651 104 G HN 0.444 nan 8.290 nan 0.000 0.523 105 K N 1.149 121.531 120.400 -0.031 0.000 2.436 105 K HA 0.246 4.566 4.320 -0.001 0.000 0.282 105 K C 0.305 176.909 176.600 0.007 0.000 1.044 105 K CA -0.003 56.282 56.287 -0.004 0.000 1.028 105 K CB 0.246 32.562 32.500 -0.306 0.000 0.919 105 K HN 0.036 nan 8.250 nan 0.000 0.474 106 K N 2.126 122.557 120.400 0.052 0.000 2.098 106 K HA 0.135 4.454 4.320 -0.001 0.000 0.261 106 K C -0.235 176.392 176.600 0.045 0.000 0.987 106 K CA -0.446 55.871 56.287 0.051 0.000 0.916 106 K CB 1.434 33.968 32.500 0.057 0.000 1.039 106 K HN 0.529 nan 8.250 nan 0.000 0.455 107 S N 0.642 116.373 115.700 0.050 0.000 2.596 107 S HA 0.152 4.622 4.470 -0.001 0.000 0.298 107 S C 1.204 175.817 174.600 0.022 0.000 1.255 107 S CA 0.831 59.051 58.200 0.034 0.000 1.083 107 S CB -0.199 63.021 63.200 0.034 0.000 0.837 107 S HN 0.826 nan 8.310 nan 0.000 0.499 108 G N 2.453 111.260 108.800 0.012 0.000 2.166 108 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 108 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 108 G C -0.110 174.796 174.900 0.011 0.000 0.986 108 G CA 0.183 45.288 45.100 0.009 0.000 0.683 108 G HN 0.527 nan 8.290 nan 0.000 0.527 109 K N 0.117 120.527 120.400 0.016 0.000 2.281 109 K HA 0.487 4.807 4.320 -0.001 0.000 0.242 109 K C 0.534 177.127 176.600 -0.012 0.000 0.971 109 K CA -0.907 55.389 56.287 0.016 0.000 0.834 109 K CB 1.445 33.974 32.500 0.048 0.000 1.181 109 K HN 0.243 nan 8.250 nan 0.000 0.435 110 K N 0.673 121.026 120.400 -0.078 0.000 2.380 110 K HA 0.073 4.393 4.320 -0.001 0.000 0.267 110 K C -0.136 176.292 176.600 -0.287 0.000 0.990 110 K CA -0.007 56.144 56.287 -0.226 0.000 0.946 110 K CB 0.200 32.436 32.500 -0.440 0.000 0.937 110 K HN 0.327 nan 8.250 nan 0.000 0.491 111 F N 3.378 123.093 119.950 -0.392 0.000 2.404 111 F HA 0.357 4.884 4.527 -0.000 0.000 0.354 111 F C -1.196 174.416 175.800 -0.313 0.000 1.122 111 F CA -1.402 56.460 58.000 -0.230 0.000 1.080 111 F CB 0.223 39.217 39.000 -0.009 0.000 1.131 111 F HN 0.244 nan 8.300 nan 0.000 0.471 112 F N 5.797 125.664 119.950 -0.139 0.000 2.469 112 F HA 0.692 5.218 4.527 -0.001 0.000 0.332 112 F C -0.292 175.242 175.800 -0.443 0.000 1.103 112 F CA -1.076 56.776 58.000 -0.246 0.000 0.979 112 F CB 1.740 40.682 39.000 -0.097 0.000 1.137 112 F HN 0.352 nan 8.300 nan 0.000 0.463 113 V N 1.999 121.792 119.914 -0.201 0.000 3.012 113 V HA 0.794 4.913 4.120 -0.001 0.000 0.307 113 V C -1.198 174.835 176.094 -0.101 0.000 1.166 113 V CA -0.115 62.054 62.300 -0.219 0.000 0.974 113 V CB 2.417 33.990 31.823 -0.415 0.000 1.040 113 V HN 0.882 nan 8.190 nan 0.000 0.428 114 T N 2.804 117.267 114.554 -0.152 0.000 2.896 114 T HA 0.452 4.802 4.350 -0.001 0.000 0.297 114 T C 0.036 174.585 174.700 -0.251 0.000 1.108 114 T CA 0.016 61.986 62.100 -0.217 0.000 1.004 114 T CB 1.612 70.264 68.868 -0.360 0.000 1.159 114 T HN 1.000 nan 8.240 nan 0.000 0.499 115 N N 1.404 120.008 118.700 -0.159 0.000 2.205 115 N HA 0.079 4.819 4.740 -0.001 0.000 0.201 115 N C 0.281 175.812 175.510 0.034 0.000 1.128 115 N CA 0.006 53.035 53.050 -0.035 0.000 0.867 115 N CB -0.392 38.109 38.487 0.022 0.000 0.996 115 N HN 0.821 nan 8.380 nan 0.000 0.503 116 H N -0.962 118.126 119.070 0.030 0.000 2.992 116 H HA -0.159 4.397 4.556 -0.001 0.000 0.266 116 H C -0.673 174.668 175.328 0.021 0.000 1.200 116 H CA 1.109 57.170 56.048 0.023 0.000 1.135 116 H CB -1.673 28.100 29.762 0.018 0.000 1.282 116 H HN 0.617 nan 8.280 nan 0.000 0.351 117 E N 1.013 121.260 120.200 0.079 0.000 2.216 117 E HA 0.391 4.741 4.350 -0.001 0.000 0.279 117 E C -0.028 176.607 176.600 0.058 0.000 0.997 117 E CA -0.641 55.797 56.400 0.064 0.000 0.817 117 E CB 1.016 30.744 29.700 0.047 0.000 1.096 117 E HN 0.231 nan 8.360 nan 0.000 0.393 118 R N 4.372 124.901 120.500 0.047 0.000 2.346 118 R HA 0.506 4.846 4.340 -0.001 0.000 0.311 118 R C -0.142 176.195 176.300 0.061 0.000 0.983 118 R CA -0.258 55.868 56.100 0.043 0.000 0.880 118 R CB 1.217 31.505 30.300 -0.020 0.000 1.100 118 R HN 0.556 nan 8.270 nan 0.000 0.453 119 M N 0.121 119.797 119.600 0.126 0.000 2.682 119 M HA 0.533 5.012 4.480 -0.001 0.000 0.272 119 M C -2.984 173.458 176.300 0.236 0.000 1.232 119 M CA -2.565 52.809 55.300 0.124 0.000 0.849 119 M CB 2.275 34.917 32.600 0.071 0.000 1.695 119 M HN 0.141 nan 8.290 nan 0.000 0.481 120 P HA 0.116 nan 4.420 nan 0.000 0.270 120 P C 0.026 177.285 177.300 -0.068 0.000 1.223 120 P CA -0.194 62.991 63.100 0.142 0.000 0.785 120 P CB 0.290 32.025 31.700 0.059 0.000 0.923 121 F N 1.824 121.404 119.950 -0.618 0.000 2.154 121 F HA -0.254 4.272 4.527 -0.001 0.000 0.301 121 F C 2.083 177.660 175.800 -0.372 0.000 1.087 121 F CA 2.033 59.503 58.000 -0.883 0.000 1.274 121 F CB -0.717 37.642 39.000 -1.068 0.000 1.009 121 F HN 0.190 nan 8.300 nan 0.000 0.485 122 S N 0.074 115.609 115.700 -0.274 0.000 2.382 122 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 122 S C 1.987 176.439 174.600 -0.247 0.000 1.027 122 S CA 1.130 59.180 58.200 -0.250 0.000 0.991 122 S CB -0.233 62.906 63.200 -0.102 0.000 0.823 122 S HN 0.313 nan 8.310 nan 0.000 0.469 123 K N 1.033 121.325 120.400 -0.180 0.000 2.062 123 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 123 K C 2.168 178.674 176.600 -0.157 0.000 1.051 123 K CA 0.753 56.967 56.287 -0.123 0.000 0.941 123 K CB -0.904 31.564 32.500 -0.054 0.000 0.719 123 K HN 0.275 nan 8.250 nan 0.000 0.440 124 V N 2.107 121.893 119.914 -0.213 0.000 2.287 124 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 124 V C 2.360 178.282 176.094 -0.287 0.000 1.053 124 V CA 1.728 63.907 62.300 -0.203 0.000 1.027 124 V CB -0.434 31.282 31.823 -0.179 0.000 0.646 124 V HN 0.325 nan 8.190 nan 0.000 0.447 125 K N 0.151 120.263 120.400 -0.479 0.000 2.032 125 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 125 K C 2.336 178.801 176.600 -0.225 0.000 1.048 125 K CA 1.626 57.668 56.287 -0.407 0.000 0.927 125 K CB -0.469 31.726 32.500 -0.509 0.000 0.712 125 K HN 0.482 nan 8.250 nan 0.000 0.441 126 A N 1.307 124.015 122.820 -0.187 0.000 1.902 126 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 126 A C 2.078 179.612 177.584 -0.083 0.000 1.181 126 A CA 1.152 53.121 52.037 -0.114 0.000 0.623 126 A CB -0.523 18.421 19.000 -0.093 0.000 0.818 126 A HN 0.210 nan 8.150 nan 0.000 0.443 127 L N -0.057 121.116 121.223 -0.083 0.000 1.994 127 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 127 L C 2.533 179.381 176.870 -0.037 0.000 1.071 127 L CA 2.139 56.951 54.840 -0.046 0.000 0.745 127 L CB -1.049 40.988 42.059 -0.037 0.000 0.892 127 L HN 0.491 nan 8.230 nan 0.000 0.431 128 c N -1.300 117.257 118.600 -0.071 0.000 2.425 128 c HA -0.117 4.453 4.570 -0.001 0.000 0.277 128 c C 2.930 176.979 174.090 -0.069 0.000 1.280 128 c CA 1.093 57.373 56.329 -0.081 0.000 1.744 128 c CB -1.174 41.248 42.510 -0.146 0.000 1.989 128 c HN 0.605 nan 8.230 nan 0.000 0.491 129 S N 0.010 115.666 115.700 -0.073 0.000 2.368 129 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 129 S C 1.880 176.473 174.600 -0.012 0.000 1.029 129 S CA 1.311 59.481 58.200 -0.050 0.000 0.988 129 S CB -0.393 62.772 63.200 -0.058 0.000 0.838 129 S HN 0.742 nan 8.310 nan 0.000 0.462 130 E N 0.825 121.021 120.200 -0.008 0.000 2.160 130 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 130 E C 1.368 177.993 176.600 0.042 0.000 0.991 130 E CA 0.837 57.243 56.400 0.010 0.000 0.810 130 E CB -0.088 29.614 29.700 0.003 0.000 0.742 130 E HN 0.452 nan 8.360 nan 0.000 0.466 131 L N 0.238 121.507 121.223 0.076 0.000 2.599 131 L HA 0.114 4.453 4.340 -0.001 0.000 0.230 131 L C 0.154 177.170 176.870 0.243 0.000 1.141 131 L CA -0.104 54.834 54.840 0.164 0.000 0.877 131 L CB 0.086 42.306 42.059 0.267 0.000 1.009 131 L HN 0.063 nan 8.230 nan 0.000 0.447 132 R N -0.204 120.376 120.500 0.132 0.000 3.532 132 R HA -0.121 4.219 4.340 -0.001 0.000 0.284 132 R C 0.122 176.483 176.300 0.101 0.000 1.140 132 R CA 0.737 56.905 56.100 0.113 0.000 0.768 132 R CB -2.675 27.702 30.300 0.129 0.000 1.252 132 R HN 0.484 nan 8.270 nan 0.000 0.454 133 G N -1.090 107.665 108.800 -0.074 0.000 3.176 133 G HA2 0.780 4.740 3.960 -0.001 0.000 0.272 133 G HA3 0.780 4.740 3.960 -0.001 0.000 0.272 133 G C -0.406 174.300 174.900 -0.323 0.000 1.349 133 G CA 0.299 45.114 45.100 -0.475 0.000 0.953 133 G HN 0.253 nan 8.290 nan 0.000 0.559 134 T N -3.195 111.133 114.554 -0.377 0.000 2.865 134 T HA 0.595 4.944 4.350 -0.001 0.000 0.294 134 T C -0.541 174.052 174.700 -0.178 0.000 1.119 134 T CA -0.622 61.354 62.100 -0.206 0.000 1.007 134 T CB 1.400 70.188 68.868 -0.133 0.000 1.225 134 T HN 0.589 nan 8.240 nan 0.000 0.515 135 V N 1.977 121.833 119.914 -0.097 0.000 2.529 135 V HA 0.470 4.590 4.120 -0.001 0.000 0.292 135 V C 1.418 177.523 176.094 0.019 0.000 1.028 135 V CA -0.419 61.860 62.300 -0.036 0.000 1.074 135 V CB -0.221 31.607 31.823 0.009 0.000 0.958 135 V HN 1.288 nan 8.190 nan 0.000 0.481 136 A N 6.782 129.627 122.820 0.042 0.000 2.608 136 A HA 0.180 4.500 4.320 -0.001 0.000 0.239 136 A C -0.108 177.508 177.584 0.052 0.000 1.018 136 A CA 0.702 52.803 52.037 0.106 0.000 0.766 136 A CB -0.451 18.567 19.000 0.031 0.000 0.928 136 A HN 0.766 nan 8.150 nan 0.000 0.512 137 I N 5.432 126.066 120.570 0.106 0.000 2.468 137 I HA 0.281 4.450 4.170 -0.001 0.000 0.284 137 I C -2.367 173.788 176.117 0.063 0.000 1.038 137 I CA -1.968 59.358 61.300 0.043 0.000 1.083 137 I CB 2.653 40.645 38.000 -0.014 0.000 1.223 137 I HN 0.471 nan 8.210 nan 0.000 0.443 138 P HA 0.307 nan 4.420 nan 0.000 0.287 138 P C -0.359 177.039 177.300 0.163 0.000 1.294 138 P CA -0.436 62.722 63.100 0.096 0.000 0.776 138 P CB 1.051 32.879 31.700 0.214 0.000 0.889 139 R N 2.562 123.036 120.500 -0.042 0.000 2.472 139 R HA 0.189 4.528 4.340 -0.001 0.000 0.279 139 R C 0.098 176.181 176.300 -0.363 0.000 0.953 139 R CA -0.084 55.981 56.100 -0.058 0.000 1.088 139 R CB 0.048 30.318 30.300 -0.050 0.000 1.197 139 R HN 0.640 nan 8.270 nan 0.000 0.536 140 N N -3.150 115.027 118.700 -0.871 0.000 3.355 140 N HA 0.130 4.870 4.740 -0.001 0.000 0.238 140 N C 0.021 174.960 175.510 -0.951 0.000 1.466 140 N CA -0.225 52.211 53.050 -1.024 0.000 0.882 140 N CB 0.272 38.545 38.487 -0.356 0.000 1.406 140 N HN -0.176 nan 8.380 nan 0.000 0.500 141 A N -0.045 122.477 122.820 -0.497 0.000 1.917 141 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 141 A C 1.588 179.101 177.584 -0.118 0.000 1.182 141 A CA 2.132 54.069 52.037 -0.166 0.000 0.633 141 A CB -1.039 17.944 19.000 -0.028 0.000 0.819 141 A HN 0.767 nan 8.150 nan 0.000 0.448 142 E N 0.155 120.289 120.200 -0.111 0.000 2.051 142 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 142 E C 1.954 178.533 176.600 -0.035 0.000 0.991 142 E CA 1.620 57.991 56.400 -0.048 0.000 0.799 142 E CB -0.324 29.362 29.700 -0.024 0.000 0.748 142 E HN 0.765 nan 8.360 nan 0.000 0.449 143 E N 0.023 120.187 120.200 -0.060 0.000 2.204 143 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 143 E C 1.801 178.308 176.600 -0.154 0.000 0.989 143 E CA 0.824 57.211 56.400 -0.021 0.000 0.824 143 E CB -0.130 29.592 29.700 0.037 0.000 0.756 143 E HN 0.170 nan 8.360 nan 0.000 0.477 144 N N 1.237 119.872 118.700 -0.109 0.000 2.106 144 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 144 N C 1.711 177.196 175.510 -0.042 0.000 1.029 144 N CA 1.173 54.216 53.050 -0.011 0.000 0.848 144 N CB 0.093 38.666 38.487 0.143 0.000 1.007 144 N HN -0.046 nan 8.380 nan 0.000 0.423 145 K N -0.126 120.254 120.400 -0.032 0.000 2.057 145 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 145 K C 1.854 178.428 176.600 -0.043 0.000 1.049 145 K CA 1.170 57.443 56.287 -0.022 0.000 0.931 145 K CB -0.203 32.293 32.500 -0.007 0.000 0.714 145 K HN 0.227 nan 8.250 nan 0.000 0.440 146 A N 1.395 124.182 122.820 -0.056 0.000 1.883 146 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 146 A C 2.083 179.575 177.584 -0.153 0.000 1.186 146 A CA 1.618 53.637 52.037 -0.030 0.000 0.624 146 A CB -0.605 18.456 19.000 0.102 0.000 0.822 146 A HN 0.342 nan 8.150 nan 0.000 0.444 147 I N -0.651 119.670 120.570 -0.415 0.000 2.252 147 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 147 I C 2.828 178.823 176.117 -0.203 0.000 1.102 147 I CA 1.736 62.745 61.300 -0.486 0.000 1.385 147 I CB -0.465 37.161 38.000 -0.623 0.000 1.064 147 I HN 0.562 nan 8.210 nan 0.000 0.414 148 Q N 1.462 121.184 119.800 -0.131 0.000 2.045 148 Q HA -0.283 4.057 4.340 -0.001 0.000 0.206 148 Q C 2.010 177.992 176.000 -0.030 0.000 0.991 148 Q CA 2.081 57.849 55.803 -0.057 0.000 0.851 148 Q CB -0.075 28.650 28.738 -0.022 0.000 0.911 148 Q HN 0.535 nan 8.270 nan 0.000 0.418 149 E N -0.524 119.663 120.200 -0.023 0.000 2.153 149 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 149 E C 2.084 178.699 176.600 0.025 0.000 0.988 149 E CA 1.270 57.674 56.400 0.006 0.000 0.811 149 E CB 0.125 29.833 29.700 0.013 0.000 0.746 149 E HN 0.221 nan 8.360 nan 0.000 0.466 150 V N 1.173 121.092 119.914 0.009 0.000 2.283 150 V HA -0.238 3.882 4.120 -0.001 0.000 0.243 150 V C 2.290 178.403 176.094 0.032 0.000 1.039 150 V CA 1.869 64.185 62.300 0.026 0.000 1.016 150 V CB -0.621 31.209 31.823 0.011 0.000 0.650 150 V HN 0.315 nan 8.190 nan 0.000 0.449 151 A N -1.134 121.682 122.820 -0.007 0.000 1.877 151 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 151 A C 1.642 179.278 177.584 0.087 0.000 1.186 151 A CA 1.861 53.905 52.037 0.012 0.000 0.620 151 A CB -0.367 18.616 19.000 -0.027 0.000 0.822 151 A HN 0.591 nan 8.150 nan 0.000 0.443 152 K N -1.697 118.737 120.400 0.057 0.000 3.349 152 K HA -0.180 4.139 4.320 -0.001 0.000 0.310 152 K C 0.139 176.766 176.600 0.044 0.000 1.267 152 K CA 1.106 57.425 56.287 0.054 0.000 0.920 152 K CB -2.138 30.407 32.500 0.074 0.000 1.240 152 K HN 0.661 nan 8.250 nan 0.000 0.453 153 T N -1.094 113.484 114.554 0.040 0.000 2.733 153 T HA 0.275 4.625 4.350 -0.001 0.000 0.312 153 T C -1.292 173.420 174.700 0.021 0.000 1.590 153 T CA -0.106 62.014 62.100 0.033 0.000 1.005 153 T CB 1.347 70.243 68.868 0.046 0.000 1.528 153 T HN 0.217 nan 8.240 nan 0.000 0.496 154 S N 1.567 117.285 115.700 0.031 0.000 2.596 154 S HA 0.513 4.983 4.470 -0.001 0.000 0.298 154 S C 0.208 174.809 174.600 0.003 0.000 1.255 154 S CA -0.100 58.109 58.200 0.016 0.000 1.083 154 S CB -0.180 63.092 63.200 0.121 0.000 0.837 154 S HN 1.224 nan 8.310 nan 0.000 0.499 155 A N 3.193 125.951 122.820 -0.103 0.000 2.435 155 A HA 0.748 5.067 4.320 -0.001 0.000 0.304 155 A C -0.572 176.910 177.584 -0.170 0.000 1.064 155 A CA -0.905 51.079 52.037 -0.088 0.000 0.727 155 A CB 0.675 19.650 19.000 -0.043 0.000 1.284 155 A HN 0.672 nan 8.150 nan 0.000 0.415 156 F N 0.780 120.744 119.950 0.022 0.000 2.459 156 F HA 0.448 4.975 4.527 0.001 0.000 0.346 156 F C 0.533 176.312 175.800 -0.036 0.000 1.128 156 F CA 0.431 58.441 58.000 0.017 0.000 1.268 156 F CB 0.650 39.804 39.000 0.257 0.000 1.161 156 F HN 0.354 nan 8.300 nan 0.000 0.583 157 L N 1.196 122.481 121.223 0.104 0.000 2.322 157 L HA 0.521 4.860 4.340 -0.001 0.000 0.269 157 L C 0.835 177.784 176.870 0.132 0.000 1.012 157 L CA -1.005 53.808 54.840 -0.044 0.000 0.815 157 L CB 1.579 43.395 42.059 -0.404 0.000 1.295 157 L HN 0.708 nan 8.230 nan 0.000 0.438 158 G N 2.511 111.397 108.800 0.144 0.000 3.401 158 G HA2 0.465 4.425 3.960 -0.001 0.000 0.251 158 G HA3 0.465 4.425 3.960 -0.001 0.000 0.251 158 G C -0.240 174.799 174.900 0.232 0.000 0.960 158 G CA 0.084 45.340 45.100 0.260 0.000 1.900 158 G HN 0.321 nan 8.290 nan 0.000 0.645 159 I N -0.068 120.564 120.570 0.102 0.000 2.619 159 I HA 0.548 4.717 4.170 -0.001 0.000 0.292 159 I C -0.472 175.679 176.117 0.057 0.000 1.100 159 I CA -0.644 60.713 61.300 0.095 0.000 1.043 159 I CB 2.958 40.958 38.000 -0.000 0.000 1.239 159 I HN 0.080 nan 8.210 nan 0.000 0.420 160 T N 2.437 117.077 114.554 0.143 0.000 2.885 160 T HA 0.256 4.605 4.350 -0.001 0.000 0.322 160 T C -1.504 173.152 174.700 -0.074 0.000 1.387 160 T CA -0.559 61.571 62.100 0.050 0.000 1.041 160 T CB 1.390 70.170 68.868 -0.146 0.000 1.287 160 T HN 0.796 nan 8.240 nan 0.000 0.491 161 D N 2.029 122.194 120.400 -0.391 0.000 2.670 161 D HA 0.203 4.842 4.640 -0.001 0.000 0.255 161 D C 0.813 176.929 176.300 -0.307 0.000 1.286 161 D CA -0.277 53.391 54.000 -0.553 0.000 0.830 161 D CB 0.325 40.400 40.800 -1.208 0.000 1.065 161 D HN 0.685 nan 8.370 nan 0.000 0.486 162 E N 0.116 120.206 120.200 -0.184 0.000 2.058 162 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 162 E C 1.882 178.432 176.600 -0.084 0.000 0.997 162 E CA 1.288 57.621 56.400 -0.112 0.000 0.801 162 E CB 0.261 29.924 29.700 -0.062 0.000 0.746 162 E HN 0.131 nan 8.360 nan 0.000 0.450 163 V N 0.560 120.430 119.914 -0.074 0.000 2.216 163 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 163 V C 1.108 177.166 176.094 -0.061 0.000 1.044 163 V CA 1.632 63.901 62.300 -0.051 0.000 0.995 163 V CB -0.273 31.529 31.823 -0.035 0.000 0.633 163 V HN 0.192 nan 8.190 nan 0.000 0.446 164 T N 0.498 115.001 114.554 -0.084 0.000 2.791 164 T HA 0.365 4.714 4.350 -0.001 0.000 0.288 164 T C -0.512 174.109 174.700 -0.132 0.000 0.999 164 T CA -0.322 61.730 62.100 -0.081 0.000 0.952 164 T CB 1.546 70.380 68.868 -0.057 0.000 0.938 164 T HN 0.349 nan 8.240 nan 0.000 0.444 165 E N 1.979 122.112 120.200 -0.113 0.000 2.608 165 E HA 0.285 4.634 4.350 -0.001 0.000 0.259 165 E C 1.439 177.952 176.600 -0.144 0.000 0.951 165 E CA 1.660 57.977 56.400 -0.137 0.000 0.945 165 E CB -0.308 29.359 29.700 -0.054 0.000 0.916 165 E HN 0.909 nan 8.360 nan 0.000 0.477 166 G N 3.752 112.416 108.800 -0.226 0.000 2.234 166 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.260 166 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.260 166 G C 0.318 175.167 174.900 -0.085 0.000 0.987 166 G CA 0.475 45.504 45.100 -0.118 0.000 0.625 166 G HN 0.595 nan 8.290 nan 0.000 0.532 167 Q N 0.342 120.039 119.800 -0.171 0.000 2.563 167 Q HA 0.591 4.930 4.340 -0.001 0.000 0.232 167 Q C -0.626 175.299 176.000 -0.126 0.000 1.106 167 Q CA -0.857 54.902 55.803 -0.073 0.000 0.913 167 Q CB -0.171 28.535 28.738 -0.054 0.000 1.175 167 Q HN 0.243 nan 8.270 nan 0.000 0.540 168 F N 3.070 123.028 119.950 0.014 0.000 2.504 168 F HA 0.220 4.746 4.527 -0.001 0.000 0.369 168 F C 0.494 176.238 175.800 -0.094 0.000 1.082 168 F CA 0.249 58.250 58.000 0.001 0.000 1.216 168 F CB 0.585 39.646 39.000 0.101 0.000 1.108 168 F HN 0.328 nan 8.300 nan 0.000 0.554 169 M N 3.445 123.071 119.600 0.044 0.000 2.602 169 M HA 0.335 4.815 4.480 -0.001 0.000 0.312 169 M C -0.938 175.338 176.300 -0.040 0.000 1.181 169 M CA -1.022 54.242 55.300 -0.059 0.000 0.910 169 M CB 1.702 34.303 32.600 0.001 0.000 1.723 169 M HN 0.332 nan 8.290 nan 0.000 0.459 170 Y N 0.237 120.611 120.300 0.123 0.000 2.336 170 Y HA 0.174 4.723 4.550 -0.001 0.000 0.331 170 Y C 1.643 177.599 175.900 0.094 0.000 1.211 170 Y CA -0.483 57.680 58.100 0.106 0.000 1.346 170 Y CB 0.305 38.821 38.460 0.094 0.000 1.271 170 Y HN 0.524 nan 8.280 nan 0.000 0.538 171 V N -1.183 118.895 119.914 0.272 0.000 2.867 171 V HA -0.166 3.954 4.120 -0.001 0.000 0.260 171 V C 1.095 177.271 176.094 0.137 0.000 1.099 171 V CA 2.009 64.421 62.300 0.186 0.000 1.122 171 V CB -1.428 30.503 31.823 0.180 0.000 0.708 171 V HN 0.921 nan 8.190 nan 0.000 0.490 172 T N -1.996 112.653 114.554 0.158 0.000 3.086 172 T HA 0.556 4.906 4.350 -0.001 0.000 0.250 172 T C 0.989 175.766 174.700 0.128 0.000 1.074 172 T CA 0.414 62.575 62.100 0.102 0.000 0.988 172 T CB -0.226 68.671 68.868 0.048 0.000 0.988 172 T HN 1.747 nan 8.240 nan 0.000 0.530 173 G N -0.329 108.580 108.800 0.183 0.000 2.675 173 G HA2 0.447 4.407 3.960 -0.001 0.000 0.686 173 G HA3 0.447 4.407 3.960 -0.001 0.000 0.686 173 G C -0.005 175.045 174.900 0.249 0.000 1.215 173 G CA -0.601 44.599 45.100 0.167 0.000 0.777 173 G HN 1.809 nan 8.290 nan 0.000 0.638 174 G N 0.067 108.973 108.800 0.176 0.000 2.712 174 G HA2 0.311 4.271 3.960 -0.001 0.000 0.686 174 G HA3 0.311 4.271 3.960 -0.001 0.000 0.686 174 G C -0.149 174.792 174.900 0.068 0.000 1.181 174 G CA 0.180 45.392 45.100 0.186 0.000 0.762 174 G HN 1.167 nan 8.290 nan 0.000 0.641 175 R N -0.085 120.436 120.500 0.034 0.000 2.594 175 R HA 0.431 4.771 4.340 -0.001 0.000 0.272 175 R C 0.965 177.165 176.300 -0.166 0.000 1.074 175 R CA -0.730 55.341 56.100 -0.047 0.000 1.105 175 R CB 0.714 31.029 30.300 0.025 0.000 1.008 175 R HN 0.700 nan 8.270 nan 0.000 0.472 176 L N 2.330 123.402 121.223 -0.252 0.000 2.525 176 L HA -0.066 4.273 4.340 -0.001 0.000 0.278 176 L C 0.874 177.777 176.870 0.054 0.000 1.218 176 L CA 1.230 55.916 54.840 -0.256 0.000 0.878 176 L CB 0.811 42.865 42.059 -0.008 0.000 1.127 176 L HN 0.917 nan 8.230 nan 0.000 0.492 177 T N 1.956 116.650 114.554 0.233 0.000 3.479 177 T HA 0.153 4.502 4.350 -0.001 0.000 0.197 177 T C 0.323 175.132 174.700 0.181 0.000 0.912 177 T CA 0.099 62.335 62.100 0.227 0.000 1.281 177 T CB -0.771 68.267 68.868 0.284 0.000 1.588 177 T HN 0.410 nan 8.240 nan 0.000 0.389 178 Y N 3.708 124.092 120.300 0.139 0.000 2.497 178 Y HA 0.454 5.004 4.550 -0.001 0.000 0.334 178 Y C -0.029 175.783 175.900 -0.146 0.000 1.199 178 Y CA -0.013 58.091 58.100 0.007 0.000 1.425 178 Y CB 0.449 38.930 38.460 0.036 0.000 1.291 178 Y HN 0.738 nan 8.280 nan 0.000 0.562 179 S N 3.454 118.273 115.700 -1.468 0.000 2.570 179 S HA 0.394 4.864 4.470 -0.001 0.000 0.270 179 S C -1.285 172.024 174.600 -2.152 0.000 1.149 179 S CA -1.092 55.917 58.200 -1.984 0.000 0.837 179 S CB 1.717 64.220 63.200 -1.162 0.000 1.124 179 S HN 0.704 nan 8.310 nan 0.000 0.465 180 N N 0.198 117.333 118.700 -2.608 0.000 2.646 180 N HA 0.326 5.066 4.740 -0.001 0.000 0.296 180 N C -1.717 173.179 175.510 -1.024 0.000 1.886 180 N CA -0.478 51.669 53.050 -1.505 0.000 0.855 180 N CB 0.146 37.925 38.487 -1.181 0.000 1.336 180 N HN 0.717 nan 8.380 nan 0.000 0.496 181 W N 1.696 122.633 121.300 -0.604 0.000 2.193 181 W HA 0.185 4.844 4.660 -0.002 0.000 0.338 181 W C 1.026 177.447 176.519 -0.164 0.000 1.310 181 W CA -0.422 56.769 57.345 -0.257 0.000 1.243 181 W CB 0.696 30.031 29.460 -0.208 0.000 1.165 181 W HN -0.129 nan 8.180 nan 0.000 0.566 182 K N 2.705 123.241 120.400 0.225 0.000 2.219 182 K HA 0.073 4.393 4.320 -0.001 0.000 0.258 182 K C 0.316 176.958 176.600 0.071 0.000 1.008 182 K CA -0.686 55.661 56.287 0.099 0.000 0.928 182 K CB 0.504 33.058 32.500 0.089 0.000 0.983 182 K HN 0.366 nan 8.250 nan 0.000 0.484 183 K N 1.990 122.401 120.400 0.019 0.000 2.451 183 K HA -0.089 4.231 4.320 -0.001 0.000 0.280 183 K C -0.567 176.017 176.600 -0.027 0.000 1.020 183 K CA 0.073 56.354 56.287 -0.009 0.000 1.008 183 K CB 0.403 32.892 32.500 -0.019 0.000 0.917 183 K HN 0.612 nan 8.250 nan 0.000 0.478 184 D N 0.295 120.664 120.400 -0.052 0.000 2.981 184 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 184 D C -0.740 175.498 176.300 -0.104 0.000 1.049 184 D CA 1.087 55.042 54.000 -0.076 0.000 1.003 184 D CB -0.437 40.322 40.800 -0.069 0.000 1.085 184 D HN 0.651 nan 8.370 nan 0.000 0.432 185 Q N 0.310 120.040 119.800 -0.115 0.000 2.342 185 Q HA 0.487 4.827 4.340 -0.001 0.000 0.267 185 Q C -2.308 173.313 176.000 -0.631 0.000 1.038 185 Q CA -1.487 54.198 55.803 -0.197 0.000 0.832 185 Q CB 2.228 31.000 28.738 0.057 0.000 1.323 185 Q HN 0.082 nan 8.270 nan 0.000 0.448 186 P HA 0.132 nan 4.420 nan 0.000 0.277 186 P C -0.326 176.840 177.300 -0.224 0.000 1.240 186 P CA -0.100 62.653 63.100 -0.579 0.000 0.798 186 P CB 1.013 32.315 31.700 -0.662 0.000 0.979 187 D N -0.611 119.755 120.400 -0.057 0.000 2.520 187 D HA 0.001 4.640 4.640 -0.001 0.000 0.223 187 D C 0.244 176.622 176.300 0.131 0.000 1.186 187 D CA -0.158 53.852 54.000 0.016 0.000 0.821 187 D CB -0.863 39.935 40.800 -0.004 0.000 1.072 187 D HN 0.255 nan 8.370 nan 0.000 0.518 188 D N 0.216 120.711 120.400 0.160 0.000 2.686 188 D HA -0.247 4.393 4.640 -0.001 0.000 0.235 188 D C -0.833 175.654 176.300 0.312 0.000 1.160 188 D CA 0.399 54.519 54.000 0.200 0.000 0.645 188 D CB -1.374 39.528 40.800 0.171 0.000 1.039 188 D HN 0.367 nan 8.370 nan 0.000 0.423 189 W N 0.263 121.631 121.300 0.113 0.000 2.314 189 W HA 0.174 4.835 4.660 0.001 0.000 0.339 189 W C 0.333 176.891 176.519 0.066 0.000 1.293 189 W CA 0.085 57.513 57.345 0.138 0.000 1.288 189 W CB -0.002 29.540 29.460 0.135 0.000 1.186 189 W HN 0.214 nan 8.180 nan 0.000 0.566 190 Y N 2.297 122.391 120.300 -0.344 0.000 2.462 190 Y HA 0.197 4.747 4.550 -0.001 0.000 0.253 190 Y C 2.229 177.412 175.900 -1.195 0.000 1.095 190 Y CA 0.863 58.579 58.100 -0.641 0.000 1.283 190 Y CB 0.010 38.295 38.460 -0.292 0.000 1.138 190 Y HN 0.611 nan 8.280 nan 0.000 0.522 191 G N -0.691 107.249 108.800 -1.434 0.000 2.990 191 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.206 191 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.206 191 G C 0.870 174.870 174.900 -1.501 0.000 1.169 191 G CA 0.579 44.943 45.100 -1.226 0.000 0.819 191 G HN 0.592 nan 8.290 nan 0.000 0.517 192 H N -1.841 116.362 119.070 -1.445 0.000 2.495 192 H HA 0.267 4.822 4.556 -0.001 0.000 0.287 192 H C 1.891 177.014 175.328 -0.341 0.000 1.033 192 H CA 0.022 55.585 56.048 -0.809 0.000 1.307 192 H CB -0.344 29.157 29.762 -0.436 0.000 1.401 192 H HN 0.268 nan 8.280 nan 0.000 0.555 193 G N 0.267 108.864 108.800 -0.338 0.000 2.212 193 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.255 193 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.255 193 G C 0.441 175.377 174.900 0.061 0.000 1.062 193 G CA 0.501 45.539 45.100 -0.105 0.000 0.815 193 G HN 0.496 nan 8.290 nan 0.000 0.497 194 L N -0.475 120.891 121.223 0.239 0.000 2.878 194 L HA 0.530 4.869 4.340 -0.001 0.000 0.253 194 L C 1.356 178.293 176.870 0.111 0.000 1.135 194 L CA 0.416 55.347 54.840 0.152 0.000 0.943 194 L CB 0.582 42.688 42.059 0.078 0.000 1.307 194 L HN 1.269 nan 8.230 nan 0.000 0.545 195 G N -0.072 108.802 108.800 0.124 0.000 2.907 195 G HA2 0.312 4.272 3.960 -0.001 0.000 0.686 195 G HA3 0.312 4.272 3.960 -0.001 0.000 0.686 195 G C 0.059 175.004 174.900 0.075 0.000 1.115 195 G CA -0.505 44.635 45.100 0.067 0.000 0.760 195 G HN 0.624 nan 8.290 nan 0.000 0.620 196 G N 0.044 108.845 108.800 0.002 0.000 2.796 196 G HA2 0.491 4.451 3.960 -0.001 0.000 0.571 196 G HA3 0.491 4.451 3.960 -0.001 0.000 0.571 196 G C 1.207 175.707 174.900 -0.667 0.000 1.370 196 G CA 0.755 45.755 45.100 -0.168 0.000 0.856 196 G HN 2.418 nan 8.290 nan 0.000 0.538 197 G N -1.086 107.146 108.800 -0.947 0.000 3.286 197 G HA2 0.591 4.551 3.960 -0.001 0.000 0.173 197 G HA3 0.591 4.551 3.960 -0.001 0.000 0.173 197 G C -0.161 174.651 174.900 -0.148 0.000 1.704 197 G CA 0.453 44.978 45.100 -0.958 0.000 1.041 197 G HN 0.835 nan 8.290 nan 0.000 0.561 198 E N 0.334 120.498 120.200 -0.060 0.000 2.279 198 E HA 0.261 4.611 4.350 -0.001 0.000 0.252 198 E C -1.091 175.534 176.600 0.042 0.000 0.894 198 E CA -0.395 56.023 56.400 0.029 0.000 0.785 198 E CB 1.911 31.704 29.700 0.154 0.000 1.237 198 E HN 0.266 nan 8.360 nan 0.000 0.418 199 D N 1.107 121.500 120.400 -0.013 0.000 2.398 199 D HA 0.101 4.741 4.640 -0.001 0.000 0.210 199 D C 0.110 176.411 176.300 0.001 0.000 1.094 199 D CA 0.151 54.119 54.000 -0.052 0.000 0.839 199 D CB 0.419 41.146 40.800 -0.122 0.000 0.963 199 D HN 0.241 nan 8.370 nan 0.000 0.506 200 c N 0.131 118.753 118.600 0.036 0.000 2.531 200 c HA 0.719 5.288 4.570 -0.001 0.000 0.369 200 c C 0.075 174.240 174.090 0.125 0.000 1.258 200 c CA -0.621 55.682 56.329 -0.043 0.000 1.876 200 c CB 2.214 44.627 42.510 -0.161 0.000 2.256 200 c HN -0.087 nan 8.230 nan 0.000 0.510 201 V N 1.315 121.240 119.914 0.018 0.000 2.656 201 V HA 0.721 4.841 4.120 -0.001 0.000 0.307 201 V C -0.109 175.855 176.094 -0.216 0.000 1.051 201 V CA -0.301 61.944 62.300 -0.092 0.000 0.893 201 V CB 1.988 33.624 31.823 -0.311 0.000 0.999 201 V HN 1.041 nan 8.190 nan 0.000 0.426 202 T N 1.515 115.881 114.554 -0.313 0.000 2.876 202 T HA 0.727 5.077 4.350 -0.001 0.000 0.289 202 T C -0.663 173.821 174.700 -0.360 0.000 1.014 202 T CA -0.513 61.338 62.100 -0.416 0.000 0.986 202 T CB 1.973 70.469 68.868 -0.620 0.000 1.021 202 T HN 0.638 nan 8.240 nan 0.000 0.458 203 I N 4.181 124.549 120.570 -0.336 0.000 2.315 203 I HA 0.499 4.669 4.170 -0.001 0.000 0.291 203 I C 0.204 176.265 176.117 -0.094 0.000 1.006 203 I CA -0.919 60.266 61.300 -0.192 0.000 1.265 203 I CB 0.604 38.493 38.000 -0.185 0.000 1.387 203 I HN 0.755 nan 8.210 nan 0.000 0.475 204 V N 3.061 122.963 119.914 -0.019 0.000 3.295 204 V HA 0.325 4.445 4.120 -0.001 0.000 0.308 204 V C 0.854 176.952 176.094 0.007 0.000 1.068 204 V CA -0.201 62.092 62.300 -0.011 0.000 1.062 204 V CB 0.938 32.764 31.823 0.006 0.000 1.162 204 V HN 0.784 nan 8.190 nan 0.000 0.456 205 D N 1.792 122.198 120.400 0.009 0.000 2.170 205 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 205 D C 1.610 177.918 176.300 0.014 0.000 1.004 205 D CA 2.366 56.373 54.000 0.011 0.000 0.860 205 D CB -0.396 40.412 40.800 0.012 0.000 0.931 205 D HN 0.940 nan 8.370 nan 0.000 0.448 206 N N -0.507 118.203 118.700 0.017 0.000 2.521 206 N HA 0.035 4.775 4.740 -0.001 0.000 0.188 206 N C 1.395 176.920 175.510 0.024 0.000 1.146 206 N CA 1.007 54.067 53.050 0.016 0.000 0.893 206 N CB 0.155 38.650 38.487 0.013 0.000 0.975 206 N HN 0.286 nan 8.380 nan 0.000 0.451 207 G N -0.484 108.339 108.800 0.038 0.000 2.225 207 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.254 207 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.254 207 G C -0.070 174.900 174.900 0.118 0.000 0.988 207 G CA 0.347 45.486 45.100 0.065 0.000 0.625 207 G HN 0.350 nan 8.290 nan 0.000 0.527 208 L N -0.491 120.783 121.223 0.085 0.000 2.475 208 L HA 0.558 4.898 4.340 -0.001 0.000 0.253 208 L C 0.823 177.852 176.870 0.265 0.000 1.198 208 L CA -0.756 54.133 54.840 0.083 0.000 0.814 208 L CB 0.243 42.324 42.059 0.036 0.000 1.134 208 L HN 0.160 nan 8.230 nan 0.000 0.478 209 W N 0.414 121.629 121.300 -0.142 0.000 2.578 209 W HA 0.473 5.133 4.660 0.001 0.000 0.353 209 W C -0.244 176.297 176.519 0.038 0.000 1.088 209 W CA -0.956 56.277 57.345 -0.188 0.000 1.235 209 W CB 0.753 29.861 29.460 -0.587 0.000 1.362 209 W HN 0.325 nan 8.180 nan 0.000 0.592 210 N N 1.169 120.045 118.700 0.293 0.000 2.452 210 N HA 0.128 4.867 4.740 -0.001 0.000 0.277 210 N C -1.598 174.062 175.510 0.251 0.000 1.078 210 N CA -0.447 52.776 53.050 0.289 0.000 0.947 210 N CB 1.189 39.743 38.487 0.113 0.000 1.655 210 N HN 0.325 nan 8.380 nan 0.000 0.490 211 D N 2.536 123.132 120.400 0.326 0.000 2.345 211 D HA 0.370 5.009 4.640 -0.001 0.000 0.247 211 D C -0.289 176.106 176.300 0.158 0.000 1.108 211 D CA 0.002 54.164 54.000 0.270 0.000 0.894 211 D CB 1.221 42.222 40.800 0.336 0.000 1.203 211 D HN 0.445 nan 8.370 nan 0.000 0.430 212 I N -0.091 120.545 120.570 0.110 0.000 3.191 212 I HA 0.240 4.409 4.170 -0.001 0.000 0.313 212 I C -0.652 175.493 176.117 0.046 0.000 1.193 212 I CA -0.811 60.525 61.300 0.059 0.000 0.968 212 I CB 2.244 40.191 38.000 -0.087 0.000 1.262 212 I HN 0.444 nan 8.210 nan 0.000 0.456 213 S N 2.169 117.832 115.700 -0.063 0.000 2.533 213 S HA 0.054 4.523 4.470 -0.001 0.000 0.282 213 S C 1.142 175.781 174.600 0.066 0.000 1.304 213 S CA -0.225 57.880 58.200 -0.158 0.000 1.063 213 S CB 0.127 63.044 63.200 -0.472 0.000 0.881 213 S HN 0.735 nan 8.310 nan 0.000 0.493 214 c N 4.315 122.927 118.600 0.020 0.000 2.437 214 c HA -0.030 4.540 4.570 -0.001 0.000 0.283 214 c C 2.463 176.599 174.090 0.077 0.000 1.424 214 c CA 0.338 56.678 56.329 0.018 0.000 1.782 214 c CB -1.470 40.997 42.510 -0.071 0.000 1.833 214 c HN 0.896 nan 8.230 nan 0.000 0.532 215 Q N 0.809 120.646 119.800 0.062 0.000 2.311 215 Q HA 0.126 4.466 4.340 -0.001 0.000 0.203 215 Q C 1.259 177.340 176.000 0.136 0.000 0.954 215 Q CA 0.584 56.426 55.803 0.065 0.000 0.885 215 Q CB -0.113 28.634 28.738 0.015 0.000 0.963 215 Q HN 0.701 nan 8.270 nan 0.000 0.471 216 A N 1.000 123.947 122.820 0.212 0.000 2.448 216 A HA 0.192 4.511 4.320 -0.001 0.000 0.239 216 A C -0.048 177.754 177.584 0.364 0.000 1.080 216 A CA -0.110 52.076 52.037 0.248 0.000 0.779 216 A CB 0.497 19.672 19.000 0.293 0.000 1.026 216 A HN 0.100 nan 8.150 nan 0.000 0.499 217 S N 1.624 117.384 115.700 0.101 0.000 2.420 217 S HA 0.485 4.955 4.470 -0.001 0.000 0.313 217 S C -0.424 173.986 174.600 -0.316 0.000 1.079 217 S CA -0.433 57.802 58.200 0.058 0.000 1.104 217 S CB -0.018 63.183 63.200 0.001 0.000 0.969 217 S HN 0.685 nan 8.310 nan 0.000 0.471 218 H N 0.655 119.785 119.070 0.100 0.000 2.855 218 H HA 0.355 4.910 4.556 -0.001 0.000 0.363 218 H C -0.023 175.323 175.328 0.031 0.000 1.185 218 H CA -0.726 55.231 56.048 -0.152 0.000 1.174 218 H CB 1.296 30.612 29.762 -0.744 0.000 1.857 218 H HN 0.348 nan 8.280 nan 0.000 0.565 219 T N 1.371 115.972 114.554 0.079 0.000 2.902 219 T HA 0.200 4.549 4.350 -0.001 0.000 0.301 219 T C 0.419 175.192 174.700 0.122 0.000 1.012 219 T CA -0.233 61.916 62.100 0.082 0.000 1.151 219 T CB 0.119 69.016 68.868 0.049 0.000 0.946 219 T HN 0.550 nan 8.240 nan 0.000 0.542 220 A N 3.765 126.639 122.820 0.090 0.000 2.302 220 A HA 0.562 4.881 4.320 -0.001 0.000 0.295 220 A C -0.225 177.365 177.584 0.009 0.000 1.235 220 A CA -0.550 51.530 52.037 0.072 0.000 0.876 220 A CB 0.202 19.228 19.000 0.043 0.000 1.133 220 A HN 0.684 nan 8.150 nan 0.000 0.533 221 V N 2.954 122.878 119.914 0.016 0.000 2.483 221 V HA 0.320 4.439 4.120 -0.001 0.000 0.297 221 V C -0.205 175.887 176.094 -0.003 0.000 1.027 221 V CA -0.623 61.671 62.300 -0.010 0.000 0.855 221 V CB 1.190 32.999 31.823 -0.023 0.000 0.995 221 V HN 1.024 nan 8.190 nan 0.000 0.424 222 c N 3.883 122.469 118.600 -0.023 0.000 2.399 222 c HA 0.811 5.380 4.570 -0.001 0.000 0.348 222 c C 0.151 174.134 174.090 -0.179 0.000 1.183 222 c CA -0.697 55.553 56.329 -0.132 0.000 2.023 222 c CB 1.194 43.600 42.510 -0.173 0.000 2.361 222 c HN 1.027 nan 8.230 nan 0.000 0.521 223 E N 0.546 120.504 120.200 -0.403 0.000 2.288 223 E HA 0.773 5.123 4.350 -0.001 0.000 0.268 223 E C -1.823 174.275 176.600 -0.836 0.000 0.885 223 E CA -0.411 55.729 56.400 -0.434 0.000 0.767 223 E CB 1.311 30.904 29.700 -0.180 0.000 1.220 223 E HN 0.494 nan 8.360 nan 0.000 0.427 224 F N 0.707 120.547 119.950 -0.183 0.000 2.577 224 F HA 0.455 4.981 4.527 -0.001 0.000 0.318 224 F C -2.213 173.546 175.800 -0.068 0.000 1.065 224 F CA -2.533 55.439 58.000 -0.047 0.000 0.929 224 F CB 1.679 40.741 39.000 0.103 0.000 1.237 224 F HN 0.346 nan 8.300 nan 0.000 0.468 225 P HA 0.101 nan 4.420 nan 0.000 0.269 225 P C -0.597 176.728 177.300 0.041 0.000 1.211 225 P CA -0.057 63.065 63.100 0.038 0.000 0.781 225 P CB 0.394 32.123 31.700 0.049 0.000 0.877 226 A N 0.000 122.822 122.820 0.003 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 226 A CA 0.000 52.038 52.037 0.002 0.000 0.836 226 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486