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 4kmb_1_1 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.468 122.037 120.570 -0.002 0.000 2.252 74 I HA -0.114 4.056 4.170 0.001 0.000 0.245 74 I C 1.979 178.095 176.117 -0.002 0.000 1.102 74 I CA 2.193 63.492 61.300 -0.002 0.000 1.385 74 I CB -0.046 37.953 38.000 -0.001 0.000 1.064 74 I HN 0.872 nan 8.210 nan 0.000 0.414 75 E N -0.736 119.463 120.200 -0.002 0.000 2.106 75 E HA -0.164 4.187 4.350 0.001 0.000 0.192 75 E C 2.291 178.890 176.600 -0.002 0.000 0.984 75 E CA 1.295 57.694 56.400 -0.002 0.000 0.806 75 E CB -0.100 29.599 29.700 -0.002 0.000 0.750 75 E HN 0.329 nan 8.360 nan 0.000 0.458 76 V N 1.505 121.418 119.914 -0.002 0.000 2.358 76 V HA -0.262 3.859 4.120 0.001 0.000 0.246 76 V C 2.031 178.124 176.094 -0.002 0.000 1.047 76 V CA 1.741 64.039 62.300 -0.002 0.000 1.035 76 V CB -0.297 31.524 31.823 -0.002 0.000 0.658 76 V HN 0.190 nan 8.190 nan 0.000 0.452 77 K N -0.340 120.058 120.400 -0.002 0.000 2.097 77 K HA -0.098 4.223 4.320 0.001 0.000 0.206 77 K C 2.095 178.693 176.600 -0.003 0.000 1.049 77 K CA 1.229 57.515 56.287 -0.002 0.000 0.933 77 K CB -0.253 32.246 32.500 -0.002 0.000 0.717 77 K HN 0.351 nan 8.250 nan 0.000 0.442 78 L N 0.406 121.627 121.223 -0.002 0.000 2.056 78 L HA -0.155 4.185 4.340 0.001 0.000 0.207 78 L C 2.553 179.421 176.870 -0.003 0.000 1.078 78 L CA 0.993 55.832 54.840 -0.002 0.000 0.749 78 L CB -0.470 41.587 42.059 -0.002 0.000 0.901 78 L HN 0.199 nan 8.230 nan 0.000 0.433 79 A N 0.184 123.003 122.820 -0.003 0.000 1.933 79 A HA -0.260 4.061 4.320 0.001 0.000 0.218 79 A C 2.012 179.594 177.584 -0.003 0.000 1.175 79 A CA 2.122 54.157 52.037 -0.003 0.000 0.628 79 A CB -0.731 18.267 19.000 -0.003 0.000 0.814 79 A HN 0.501 nan 8.150 nan 0.000 0.444 80 N N -0.818 117.880 118.700 -0.003 0.000 2.142 80 N HA -0.136 4.605 4.740 0.001 0.000 0.186 80 N C 1.743 177.251 175.510 -0.004 0.000 1.023 80 N CA 1.785 54.833 53.050 -0.004 0.000 0.852 80 N CB -0.245 38.240 38.487 -0.003 0.000 0.998 80 N HN 0.299 nan 8.380 nan 0.000 0.424 81 M N 0.653 120.251 119.600 -0.003 0.000 2.149 81 M HA -0.094 4.386 4.480 0.001 0.000 0.261 81 M C 1.630 177.928 176.300 -0.004 0.000 1.064 81 M CA 1.245 56.543 55.300 -0.004 0.000 1.102 81 M CB -0.882 31.716 32.600 -0.003 0.000 1.369 81 M HN 0.282 nan 8.290 nan 0.000 0.408 82 E N 0.210 120.408 120.200 -0.004 0.000 2.077 82 E HA -0.113 4.237 4.350 0.001 0.000 0.193 82 E C 2.097 178.695 176.600 -0.004 0.000 0.989 82 E CA 1.492 57.890 56.400 -0.004 0.000 0.800 82 E CB -0.355 29.343 29.700 -0.003 0.000 0.746 82 E HN 0.492 nan 8.360 nan 0.000 0.452 83 A N 1.835 124.652 122.820 -0.004 0.000 1.902 83 A HA -0.193 4.128 4.320 0.001 0.000 0.217 83 A C 2.061 179.642 177.584 -0.006 0.000 1.181 83 A CA 1.276 53.310 52.037 -0.005 0.000 0.623 83 A CB -0.278 18.719 19.000 -0.005 0.000 0.818 83 A HN 0.095 nan 8.150 nan 0.000 0.443 84 E N -0.084 120.113 120.200 -0.005 0.000 2.051 84 E HA -0.156 4.194 4.350 0.001 0.000 0.192 84 E C 2.021 178.618 176.600 -0.006 0.000 0.991 84 E CA 1.216 57.612 56.400 -0.006 0.000 0.799 84 E CB -0.384 29.313 29.700 -0.005 0.000 0.748 84 E HN 0.729 nan 8.360 nan 0.000 0.449 85 I N 1.706 122.272 120.570 -0.005 0.000 2.179 85 I HA -0.278 3.893 4.170 0.001 0.000 0.242 85 I C 2.112 178.226 176.117 -0.006 0.000 1.088 85 I CA 0.871 62.167 61.300 -0.005 0.000 1.357 85 I CB -0.313 37.684 38.000 -0.004 0.000 1.051 85 I HN 0.024 nan 8.210 nan 0.000 0.409 86 N N 0.454 119.150 118.700 -0.006 0.000 2.069 86 N HA -0.151 4.589 4.740 0.001 0.000 0.191 86 N C 1.873 177.378 175.510 -0.008 0.000 1.031 86 N CA 1.897 54.943 53.050 -0.006 0.000 0.852 86 N CB -0.684 37.799 38.487 -0.006 0.000 1.018 86 N HN 0.271 nan 8.380 nan 0.000 0.423 87 T N 1.543 116.092 114.554 -0.008 0.000 2.720 87 T HA -0.127 4.223 4.350 0.001 0.000 0.268 87 T C 1.889 176.583 174.700 -0.010 0.000 1.037 87 T CA 0.703 62.797 62.100 -0.009 0.000 1.144 87 T CB -0.341 68.522 68.868 -0.009 0.000 0.864 87 T HN 0.064 nan 8.240 nan 0.000 0.444 88 L N 1.097 122.314 121.223 -0.009 0.000 2.056 88 L HA 0.024 4.365 4.340 0.001 0.000 0.207 88 L C 2.196 179.060 176.870 -0.010 0.000 1.078 88 L CA 1.757 56.592 54.840 -0.009 0.000 0.749 88 L CB -0.504 41.550 42.059 -0.008 0.000 0.901 88 L HN 0.122 nan 8.230 nan 0.000 0.433 89 K N -1.216 119.179 120.400 -0.009 0.000 2.097 89 K HA -0.090 4.230 4.320 0.001 0.000 0.206 89 K C 2.030 178.624 176.600 -0.010 0.000 1.049 89 K CA 1.504 57.786 56.287 -0.008 0.000 0.933 89 K CB -0.166 32.331 32.500 -0.006 0.000 0.717 89 K HN 0.297 nan 8.250 nan 0.000 0.442 90 S N 1.211 116.904 115.700 -0.011 0.000 2.387 90 S HA -0.074 4.397 4.470 0.001 0.000 0.226 90 S C 1.699 176.289 174.600 -0.016 0.000 1.026 90 S CA 1.087 59.279 58.200 -0.014 0.000 0.972 90 S CB -0.020 63.171 63.200 -0.014 0.000 0.814 90 S HN 0.267 nan 8.310 nan 0.000 0.477 91 K N 0.721 121.112 120.400 -0.015 0.000 2.097 91 K HA 0.016 4.336 4.320 0.001 0.000 0.205 91 K C 2.067 178.657 176.600 -0.016 0.000 1.050 91 K CA 0.797 57.074 56.287 -0.016 0.000 0.938 91 K CB -0.305 32.187 32.500 -0.014 0.000 0.718 91 K HN 0.168 nan 8.250 nan 0.000 0.442 92 L N 1.727 122.941 121.223 -0.015 0.000 2.056 92 L HA -0.153 4.187 4.340 0.001 0.000 0.207 92 L C 2.164 179.025 176.870 -0.015 0.000 1.078 92 L CA 1.874 56.704 54.840 -0.016 0.000 0.749 92 L CB -0.387 41.664 42.059 -0.014 0.000 0.901 92 L HN 0.058 nan 8.230 nan 0.000 0.433 93 E N -0.366 119.825 120.200 -0.014 0.000 2.150 93 E HA -0.190 4.160 4.350 0.001 0.000 0.193 93 E C 2.135 178.723 176.600 -0.019 0.000 0.985 93 E CA 1.425 57.816 56.400 -0.013 0.000 0.814 93 E CB -0.433 29.260 29.700 -0.012 0.000 0.752 93 E HN 0.581 nan 8.360 nan 0.000 0.466 94 L N -0.189 121.020 121.223 -0.023 0.000 2.093 94 L HA -0.144 4.196 4.340 0.001 0.000 0.208 94 L C 2.271 179.128 176.870 -0.023 0.000 1.085 94 L CA 1.637 56.459 54.840 -0.031 0.000 0.755 94 L CB -0.444 41.595 42.059 -0.033 0.000 0.904 94 L HN 0.198 nan 8.230 nan 0.000 0.435 95 T N -0.618 113.928 114.554 -0.013 0.000 2.746 95 T HA -0.178 4.172 4.350 0.001 0.000 0.267 95 T C 1.542 176.251 174.700 0.015 0.000 1.039 95 T CA 1.762 63.861 62.100 -0.001 0.000 1.142 95 T CB -0.384 68.477 68.868 -0.011 0.000 0.866 95 T HN 0.442 nan 8.240 nan 0.000 0.444 96 N N 0.495 119.196 118.700 0.002 0.000 2.142 96 N HA -0.043 4.698 4.740 0.001 0.000 0.186 96 N C 1.998 177.514 175.510 0.010 0.000 1.023 96 N CA 0.835 53.893 53.050 0.013 0.000 0.852 96 N CB -0.006 38.480 38.487 -0.001 0.000 0.998 96 N HN 0.338 nan 8.380 nan 0.000 0.424 97 K N 0.526 120.914 120.400 -0.019 0.000 2.057 97 K HA -0.121 4.200 4.320 0.001 0.000 0.207 97 K C 1.934 178.512 176.600 -0.037 0.000 1.049 97 K CA 0.801 57.058 56.287 -0.050 0.000 0.931 97 K CB -0.201 32.261 32.500 -0.063 0.000 0.714 97 K HN 0.095 nan 8.250 nan 0.000 0.440 98 L N 0.737 121.954 121.223 -0.009 0.000 2.056 98 L HA -0.170 4.170 4.340 0.001 0.000 0.207 98 L C 2.287 179.203 176.870 0.078 0.000 1.078 98 L CA 1.954 56.815 54.840 0.035 0.000 0.749 98 L CB -0.744 41.330 42.059 0.026 0.000 0.901 98 L HN 0.220 nan 8.230 nan 0.000 0.433 99 H N -0.304 118.749 119.070 -0.028 0.000 2.319 99 H HA -0.099 4.458 4.556 0.001 0.000 0.299 99 H C 2.070 177.326 175.328 -0.120 0.000 1.092 99 H CA 2.039 58.059 56.048 -0.046 0.000 1.302 99 H CB -0.213 29.520 29.762 -0.048 0.000 1.373 99 H HN 0.412 nan 8.280 nan 0.000 0.497 100 A N 0.307 122.943 122.820 -0.307 0.000 1.865 100 A HA -0.192 4.128 4.320 0.001 0.000 0.217 100 A C 2.420 179.674 177.584 -0.550 0.000 1.191 100 A CA 1.658 53.230 52.037 -0.775 0.000 0.623 100 A CB -1.441 17.030 19.000 -0.881 0.000 0.826 100 A HN 0.593 nan 8.150 nan 0.000 0.444 101 F N 2.232 121.943 119.950 -0.398 0.000 2.065 101 F HA -0.258 4.269 4.527 0.000 0.000 0.298 101 F C 2.744 178.412 175.800 -0.220 0.000 1.112 101 F CA 2.371 60.215 58.000 -0.261 0.000 1.212 101 F CB -0.510 38.389 39.000 -0.169 0.000 0.975 101 F HN 0.314 nan 8.300 nan 0.000 0.476 102 S N -0.493 115.105 115.700 -0.170 0.000 2.447 102 S HA -0.152 4.319 4.470 0.001 0.000 0.233 102 S C 1.667 176.096 174.600 -0.284 0.000 1.006 102 S CA 1.054 59.110 58.200 -0.239 0.000 0.957 102 S CB -0.481 62.672 63.200 -0.078 0.000 0.773 102 S HN 0.353 nan 8.310 nan 0.000 0.507 103 M N 0.983 120.374 119.600 -0.348 0.000 2.494 103 M HA 0.298 4.778 4.480 0.001 0.000 0.232 103 M C 1.599 177.814 176.300 -0.142 0.000 1.137 103 M CA 0.436 55.594 55.300 -0.238 0.000 1.012 103 M CB -0.781 31.673 32.600 -0.244 0.000 1.567 103 M HN 0.657 nan 8.290 nan 0.000 0.486 104 G N 0.937 109.591 108.800 -0.244 0.000 2.157 104 G HA2 -0.246 3.714 3.960 0.001 0.000 0.239 104 G HA3 -0.246 3.714 3.960 0.001 0.000 0.239 104 G C 0.336 175.151 174.900 -0.142 0.000 0.982 104 G CA 0.080 45.073 45.100 -0.179 0.000 0.650 104 G HN 0.448 nan 8.290 nan 0.000 0.527 105 K N 1.064 121.319 120.400 -0.242 0.000 2.447 105 K HA 0.252 4.573 4.320 0.001 0.000 0.281 105 K C 0.221 176.768 176.600 -0.088 0.000 1.031 105 K CA 0.086 56.254 56.287 -0.198 0.000 1.019 105 K CB 0.251 32.441 32.500 -0.516 0.000 0.918 105 K HN 0.024 nan 8.250 nan 0.000 0.476 106 K N 2.242 122.629 120.400 -0.022 0.000 2.110 106 K HA 0.154 4.475 4.320 0.001 0.000 0.263 106 K C -0.362 176.248 176.600 0.016 0.000 0.975 106 K CA -0.499 55.792 56.287 0.007 0.000 0.895 106 K CB 1.638 34.149 32.500 0.018 0.000 1.060 106 K HN 0.552 nan 8.250 nan 0.000 0.448 107 S N 0.582 116.300 115.700 0.030 0.000 2.575 107 S HA 0.165 4.636 4.470 0.001 0.000 0.295 107 S C 1.207 175.816 174.600 0.014 0.000 1.267 107 S CA 0.750 58.962 58.200 0.021 0.000 1.074 107 S CB -0.097 63.116 63.200 0.022 0.000 0.829 107 S HN 0.838 nan 8.310 nan 0.000 0.497 108 G N 2.226 111.032 108.800 0.011 0.000 2.155 108 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 108 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 108 G C -0.186 174.721 174.900 0.013 0.000 0.983 108 G CA 0.093 45.200 45.100 0.011 0.000 0.676 108 G HN 0.527 nan 8.290 nan 0.000 0.528 109 K N 0.415 120.824 120.400 0.015 0.000 2.316 109 K HA 0.406 4.726 4.320 0.001 0.000 0.251 109 K C 0.518 177.120 176.600 0.002 0.000 0.934 109 K CA -0.802 55.492 56.287 0.011 0.000 0.802 109 K CB 1.926 34.439 32.500 0.022 0.000 1.171 109 K HN 0.558 nan 8.250 nan 0.000 0.426 110 K N 1.200 121.568 120.400 -0.055 0.000 2.258 110 K HA 0.353 4.673 4.320 0.001 0.000 0.264 110 K C -0.108 176.324 176.600 -0.280 0.000 1.007 110 K CA -0.400 55.816 56.287 -0.119 0.000 0.941 110 K CB 0.207 32.583 32.500 -0.207 0.000 0.966 110 K HN 0.404 nan 8.250 nan 0.000 0.480 111 F N -0.225 119.467 119.950 -0.430 0.000 2.538 111 F HA 0.652 5.179 4.527 0.000 0.000 0.325 111 F C -1.400 174.084 175.800 -0.527 0.000 1.066 111 F CA -1.795 55.927 58.000 -0.463 0.000 0.946 111 F CB 0.781 39.696 39.000 -0.141 0.000 1.199 111 F HN 0.330 nan 8.300 nan 0.000 0.473 112 F N 1.736 121.713 119.950 0.046 0.000 2.480 112 F HA 0.790 5.317 4.527 0.001 0.000 0.329 112 F C -0.449 175.361 175.800 0.018 0.000 1.091 112 F CA -1.272 56.696 58.000 -0.053 0.000 0.972 112 F CB 1.969 40.961 39.000 -0.014 0.000 1.150 112 F HN 0.441 nan 8.300 nan 0.000 0.467 113 V N 0.664 120.688 119.914 0.182 0.000 3.049 113 V HA 0.770 4.891 4.120 0.001 0.000 0.309 113 V C -0.610 175.535 176.094 0.085 0.000 1.148 113 V CA -0.696 61.700 62.300 0.159 0.000 0.990 113 V CB 2.303 34.253 31.823 0.211 0.000 1.039 113 V HN 0.858 nan 8.190 nan 0.000 0.430 114 T N 0.889 115.438 114.554 -0.009 0.000 2.894 114 T HA 0.385 4.736 4.350 0.001 0.000 0.309 114 T C -0.113 174.493 174.700 -0.157 0.000 1.208 114 T CA -0.251 61.780 62.100 -0.115 0.000 1.016 114 T CB 1.666 70.376 68.868 -0.263 0.000 1.192 114 T HN 0.891 nan 8.240 nan 0.000 0.491 115 N N 1.746 120.391 118.700 -0.092 0.000 2.205 115 N HA 0.094 4.834 4.740 0.001 0.000 0.201 115 N C 0.390 175.935 175.510 0.059 0.000 1.128 115 N CA 0.047 53.094 53.050 -0.004 0.000 0.867 115 N CB -0.362 38.151 38.487 0.043 0.000 0.996 115 N HN 0.808 nan 8.380 nan 0.000 0.503 116 H N -1.003 118.097 119.070 0.050 0.000 3.080 116 H HA -0.163 4.393 4.556 0.001 0.000 0.254 116 H C -0.631 174.717 175.328 0.033 0.000 1.179 116 H CA 1.163 57.233 56.048 0.037 0.000 1.144 116 H CB -1.595 28.186 29.762 0.031 0.000 1.261 116 H HN 0.644 nan 8.280 nan 0.000 0.333 117 E N 1.060 121.324 120.200 0.106 0.000 2.249 117 E HA 0.372 4.723 4.350 0.001 0.000 0.280 117 E C -0.009 176.637 176.600 0.077 0.000 1.016 117 E CA -0.612 55.839 56.400 0.085 0.000 0.830 117 E CB 0.930 30.670 29.700 0.066 0.000 1.081 117 E HN 0.222 nan 8.360 nan 0.000 0.395 118 R N 4.297 124.840 120.500 0.072 0.000 2.349 118 R HA 0.469 4.809 4.340 0.001 0.000 0.299 118 R C -0.115 176.240 176.300 0.093 0.000 1.027 118 R CA -0.133 56.011 56.100 0.073 0.000 0.958 118 R CB 1.063 31.392 30.300 0.049 0.000 1.047 118 R HN 0.562 nan 8.270 nan 0.000 0.468 119 M N 0.694 120.381 119.600 0.144 0.000 2.643 119 M HA 0.540 5.020 4.480 0.001 0.000 0.276 119 M C -2.937 173.529 176.300 0.277 0.000 1.200 119 M CA -2.435 52.957 55.300 0.154 0.000 0.863 119 M CB 2.682 35.341 32.600 0.098 0.000 1.711 119 M HN 0.239 nan 8.290 nan 0.000 0.492 120 P HA 0.056 nan 4.420 nan 0.000 0.272 120 P C 0.221 177.563 177.300 0.070 0.000 1.240 120 P CA -0.065 63.187 63.100 0.252 0.000 0.791 120 P CB 0.598 32.376 31.700 0.130 0.000 0.978 121 F N 2.435 122.098 119.950 -0.479 0.000 2.120 121 F HA -0.268 4.259 4.527 0.000 0.000 0.300 121 F C 2.451 178.045 175.800 -0.344 0.000 1.095 121 F CA 2.705 60.210 58.000 -0.825 0.000 1.249 121 F CB -1.045 37.283 39.000 -1.120 0.000 0.995 121 F HN 0.356 nan 8.300 nan 0.000 0.480 122 S N -0.282 115.259 115.700 -0.265 0.000 2.387 122 S HA -0.271 4.199 4.470 0.001 0.000 0.230 122 S C 1.936 176.381 174.600 -0.259 0.000 1.035 122 S CA 1.586 59.627 58.200 -0.264 0.000 1.014 122 S CB -0.713 62.429 63.200 -0.097 0.000 0.836 122 S HN 0.538 nan 8.310 nan 0.000 0.466 123 K N 0.619 120.914 120.400 -0.175 0.000 2.167 123 K HA 0.144 4.465 4.320 0.001 0.000 0.203 123 K C 2.110 178.623 176.600 -0.145 0.000 1.052 123 K CA 0.946 57.163 56.287 -0.117 0.000 0.956 123 K CB -0.321 32.155 32.500 -0.041 0.000 0.735 123 K HN 0.259 nan 8.250 nan 0.000 0.451 124 V N 1.923 121.720 119.914 -0.196 0.000 2.307 124 V HA -0.252 3.869 4.120 0.001 0.000 0.245 124 V C 2.325 178.255 176.094 -0.273 0.000 1.045 124 V CA 1.680 63.877 62.300 -0.172 0.000 1.024 124 V CB -0.369 31.387 31.823 -0.112 0.000 0.651 124 V HN 0.282 nan 8.190 nan 0.000 0.449 125 K N 0.171 120.266 120.400 -0.508 0.000 2.063 125 K HA -0.200 4.121 4.320 0.001 0.000 0.208 125 K C 2.202 178.647 176.600 -0.258 0.000 1.048 125 K CA 1.644 57.651 56.287 -0.467 0.000 0.928 125 K CB -0.369 31.704 32.500 -0.712 0.000 0.713 125 K HN 0.436 nan 8.250 nan 0.000 0.442 126 A N 1.050 123.740 122.820 -0.218 0.000 1.877 126 A HA -0.153 4.168 4.320 0.001 0.000 0.216 126 A C 2.028 179.557 177.584 -0.092 0.000 1.186 126 A CA 1.366 53.325 52.037 -0.130 0.000 0.620 126 A CB -0.668 18.269 19.000 -0.105 0.000 0.822 126 A HN 0.374 nan 8.150 nan 0.000 0.443 127 L N 0.033 121.204 121.223 -0.087 0.000 1.994 127 L HA -0.178 4.163 4.340 0.001 0.000 0.208 127 L C 2.464 179.312 176.870 -0.037 0.000 1.071 127 L CA 2.282 57.095 54.840 -0.045 0.000 0.745 127 L CB -1.083 40.958 42.059 -0.031 0.000 0.892 127 L HN 0.468 nan 8.230 nan 0.000 0.431 128 c N -0.973 117.582 118.600 -0.076 0.000 2.425 128 c HA -0.119 4.451 4.570 0.001 0.000 0.277 128 c C 2.922 176.965 174.090 -0.079 0.000 1.280 128 c CA 1.112 57.384 56.329 -0.095 0.000 1.744 128 c CB -1.240 41.169 42.510 -0.169 0.000 1.989 128 c HN 0.649 nan 8.230 nan 0.000 0.491 129 S N 0.874 116.526 115.700 -0.080 0.000 2.368 129 S HA -0.182 4.288 4.470 0.001 0.000 0.225 129 S C 1.816 176.407 174.600 -0.015 0.000 1.030 129 S CA 1.745 59.912 58.200 -0.055 0.000 0.999 129 S CB -0.476 62.684 63.200 -0.065 0.000 0.844 129 S HN 0.888 nan 8.310 nan 0.000 0.459 130 E N 0.998 121.192 120.200 -0.010 0.000 2.418 130 E HA -0.029 4.321 4.350 0.001 0.000 0.197 130 E C 1.309 177.933 176.600 0.039 0.000 1.026 130 E CA 0.653 57.059 56.400 0.009 0.000 0.862 130 E CB -0.295 29.406 29.700 0.001 0.000 0.799 130 E HN 0.440 nan 8.360 nan 0.000 0.518 131 L N 0.311 121.578 121.223 0.074 0.000 2.607 131 L HA 0.223 4.563 4.340 0.001 0.000 0.228 131 L C 0.169 177.180 176.870 0.235 0.000 1.123 131 L CA -0.427 54.508 54.840 0.158 0.000 0.890 131 L CB 0.168 42.381 42.059 0.258 0.000 1.103 131 L HN 0.012 nan 8.230 nan 0.000 0.468 132 R N 0.004 120.582 120.500 0.130 0.000 3.656 132 R HA -0.128 4.212 4.340 0.001 0.000 0.297 132 R C 0.199 176.572 176.300 0.122 0.000 1.166 132 R CA 0.736 56.905 56.100 0.115 0.000 0.799 132 R CB -2.559 27.816 30.300 0.125 0.000 1.285 132 R HN 0.491 nan 8.270 nan 0.000 0.477 133 G N -1.427 107.352 108.800 -0.036 0.000 3.217 133 G HA2 0.775 4.736 3.960 0.001 0.000 0.213 133 G HA3 0.775 4.736 3.960 0.001 0.000 0.213 133 G C -0.820 173.886 174.900 -0.322 0.000 1.294 133 G CA 0.024 44.854 45.100 -0.451 0.000 0.987 133 G HN 0.059 nan 8.290 nan 0.000 0.584 134 T N -0.756 113.557 114.554 -0.401 0.000 2.894 134 T HA 0.415 4.765 4.350 0.001 0.000 0.309 134 T C -0.499 174.082 174.700 -0.199 0.000 1.208 134 T CA -0.390 61.578 62.100 -0.219 0.000 1.016 134 T CB 1.882 70.661 68.868 -0.147 0.000 1.192 134 T HN 0.413 nan 8.240 nan 0.000 0.491 135 V N 2.271 122.120 119.914 -0.110 0.000 2.599 135 V HA 0.346 4.466 4.120 0.001 0.000 0.300 135 V C 1.161 177.252 176.094 -0.005 0.000 1.034 135 V CA -0.422 61.851 62.300 -0.045 0.000 1.115 135 V CB 0.205 32.051 31.823 0.039 0.000 0.934 135 V HN 1.148 nan 8.190 nan 0.000 0.485 136 A N 6.900 129.723 122.820 0.005 0.000 2.584 136 A HA 0.272 4.592 4.320 0.001 0.000 0.239 136 A C -0.141 177.441 177.584 -0.004 0.000 1.043 136 A CA 0.512 52.568 52.037 0.032 0.000 0.756 136 A CB -0.426 18.537 19.000 -0.061 0.000 0.963 136 A HN 0.739 nan 8.150 nan 0.000 0.511 137 I N 4.716 125.319 120.570 0.055 0.000 2.439 137 I HA 0.277 4.447 4.170 0.001 0.000 0.285 137 I C -2.557 173.601 176.117 0.068 0.000 1.021 137 I CA -2.036 59.289 61.300 0.041 0.000 1.091 137 I CB 2.592 40.622 38.000 0.050 0.000 1.242 137 I HN 0.357 nan 8.210 nan 0.000 0.439 138 P HA 0.283 nan 4.420 nan 0.000 0.284 138 P C 0.134 177.601 177.300 0.279 0.000 1.343 138 P CA -0.540 62.657 63.100 0.162 0.000 0.826 138 P CB 0.619 32.520 31.700 0.335 0.000 0.956 139 R N 2.362 122.927 120.500 0.108 0.000 2.297 139 R HA 0.133 4.473 4.340 0.001 0.000 0.197 139 R C 0.311 176.523 176.300 -0.146 0.000 0.943 139 R CA 0.517 56.659 56.100 0.070 0.000 1.038 139 R CB -0.464 29.833 30.300 -0.004 0.000 0.957 139 R HN 0.639 nan 8.270 nan 0.000 0.484 140 N N -3.456 114.942 118.700 -0.503 0.000 3.227 140 N HA 0.161 4.902 4.740 0.001 0.000 0.241 140 N C 0.020 174.952 175.510 -0.962 0.000 1.480 140 N CA -0.059 52.382 53.050 -1.016 0.000 0.886 140 N CB 0.168 38.415 38.487 -0.400 0.000 1.406 140 N HN -0.220 nan 8.380 nan 0.000 0.514 141 A N -0.432 121.945 122.820 -0.738 0.000 1.940 141 A HA -0.212 4.109 4.320 0.001 0.000 0.219 141 A C 1.721 179.233 177.584 -0.119 0.000 1.176 141 A CA 1.926 53.807 52.037 -0.260 0.000 0.631 141 A CB -0.974 17.971 19.000 -0.092 0.000 0.814 141 A HN 0.784 nan 8.150 nan 0.000 0.446 142 E N 0.340 120.474 120.200 -0.110 0.000 2.051 142 E HA -0.236 4.114 4.350 0.001 0.000 0.192 142 E C 1.825 178.427 176.600 0.002 0.000 0.991 142 E CA 1.712 58.092 56.400 -0.033 0.000 0.799 142 E CB -0.280 29.409 29.700 -0.019 0.000 0.748 142 E HN 0.753 nan 8.360 nan 0.000 0.449 143 E N 0.089 120.287 120.200 -0.002 0.000 2.150 143 E HA -0.168 4.183 4.350 0.001 0.000 0.193 143 E C 2.006 178.571 176.600 -0.059 0.000 0.985 143 E CA 0.934 57.375 56.400 0.068 0.000 0.814 143 E CB -0.161 29.610 29.700 0.119 0.000 0.752 143 E HN 0.223 nan 8.360 nan 0.000 0.466 144 N N 1.259 119.943 118.700 -0.027 0.000 2.106 144 N HA -0.182 4.558 4.740 0.001 0.000 0.188 144 N C 1.704 177.213 175.510 -0.002 0.000 1.029 144 N CA 1.236 54.316 53.050 0.049 0.000 0.848 144 N CB 0.077 38.688 38.487 0.206 0.000 1.007 144 N HN -0.043 nan 8.380 nan 0.000 0.423 145 K N -0.208 120.194 120.400 0.003 0.000 2.057 145 K HA -0.057 4.263 4.320 0.001 0.000 0.207 145 K C 1.852 178.449 176.600 -0.004 0.000 1.049 145 K CA 1.189 57.479 56.287 0.006 0.000 0.931 145 K CB -0.217 32.291 32.500 0.013 0.000 0.714 145 K HN 0.239 nan 8.250 nan 0.000 0.440 146 A N 1.303 124.125 122.820 0.004 0.000 1.902 146 A HA -0.146 4.174 4.320 0.001 0.000 0.217 146 A C 2.063 179.607 177.584 -0.067 0.000 1.181 146 A CA 1.475 53.543 52.037 0.052 0.000 0.623 146 A CB -0.546 18.596 19.000 0.236 0.000 0.818 146 A HN 0.336 nan 8.150 nan 0.000 0.443 147 I N -0.613 119.756 120.570 -0.335 0.000 2.202 147 I HA -0.299 3.871 4.170 0.001 0.000 0.242 147 I C 2.823 178.841 176.117 -0.165 0.000 1.091 147 I CA 1.766 62.801 61.300 -0.441 0.000 1.368 147 I CB -0.404 37.235 38.000 -0.602 0.000 1.058 147 I HN 0.564 nan 8.210 nan 0.000 0.410 148 Q N 1.376 121.120 119.800 -0.094 0.000 2.096 148 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 148 Q C 1.943 177.942 176.000 -0.001 0.000 0.982 148 Q CA 1.937 57.723 55.803 -0.029 0.000 0.850 148 Q CB -0.033 28.705 28.738 0.000 0.000 0.901 148 Q HN 0.550 nan 8.270 nan 0.000 0.422 149 E N -0.486 119.718 120.200 0.007 0.000 2.150 149 E HA -0.131 4.219 4.350 0.001 0.000 0.193 149 E C 2.079 178.714 176.600 0.058 0.000 0.985 149 E CA 1.229 57.649 56.400 0.035 0.000 0.814 149 E CB 0.187 29.910 29.700 0.039 0.000 0.752 149 E HN 0.209 nan 8.360 nan 0.000 0.466 150 V N 1.198 121.144 119.914 0.052 0.000 2.323 150 V HA -0.194 3.927 4.120 0.001 0.000 0.244 150 V C 2.276 178.408 176.094 0.063 0.000 1.041 150 V CA 1.742 64.085 62.300 0.072 0.000 1.025 150 V CB -0.527 31.350 31.823 0.089 0.000 0.656 150 V HN 0.296 nan 8.190 nan 0.000 0.451 151 A N -1.224 121.612 122.820 0.027 0.000 1.877 151 A HA -0.189 4.131 4.320 0.001 0.000 0.216 151 A C 1.762 179.430 177.584 0.141 0.000 1.186 151 A CA 1.918 53.978 52.037 0.038 0.000 0.620 151 A CB -0.213 18.779 19.000 -0.012 0.000 0.822 151 A HN 0.439 nan 8.150 nan 0.000 0.443 152 K N -1.755 118.705 120.400 0.099 0.000 3.606 152 K HA -0.172 4.149 4.320 0.001 0.000 0.289 152 K C 0.466 177.094 176.600 0.048 0.000 1.221 152 K CA 1.926 58.263 56.287 0.083 0.000 1.028 152 K CB -2.675 29.889 32.500 0.108 0.000 1.299 152 K HN 0.910 nan 8.250 nan 0.000 0.454 153 T N -3.834 110.747 114.554 0.046 0.000 2.681 153 T HA 0.487 4.838 4.350 0.001 0.000 0.296 153 T C -0.298 174.394 174.700 -0.013 0.000 1.157 153 T CA -0.541 61.568 62.100 0.015 0.000 1.025 153 T CB 1.740 70.621 68.868 0.021 0.000 1.441 153 T HN -0.078 nan 8.240 nan 0.000 0.504 154 S N 0.743 116.419 115.700 -0.041 0.000 2.525 154 S HA 0.560 5.030 4.470 0.001 0.000 0.285 154 S C 0.118 174.643 174.600 -0.126 0.000 1.283 154 S CA -0.363 57.785 58.200 -0.087 0.000 1.072 154 S CB -0.338 62.796 63.200 -0.109 0.000 0.867 154 S HN 1.050 nan 8.310 nan 0.000 0.492 155 A N 3.091 125.826 122.820 -0.141 0.000 2.454 155 A HA 0.789 5.109 4.320 0.001 0.000 0.302 155 A C -0.828 176.672 177.584 -0.140 0.000 1.079 155 A CA -0.743 51.218 52.037 -0.127 0.000 0.731 155 A CB 0.628 19.594 19.000 -0.056 0.000 1.299 155 A HN 0.554 nan 8.150 nan 0.000 0.413 156 F N 0.649 120.598 119.950 -0.001 0.000 2.459 156 F HA 0.477 5.005 4.527 0.000 0.000 0.346 156 F C 0.532 176.308 175.800 -0.041 0.000 1.128 156 F CA 0.249 58.258 58.000 0.015 0.000 1.268 156 F CB 0.706 39.834 39.000 0.213 0.000 1.161 156 F HN 0.348 nan 8.300 nan 0.000 0.583 157 L N 1.117 122.409 121.223 0.115 0.000 2.322 157 L HA 0.504 4.845 4.340 0.001 0.000 0.269 157 L C 0.926 177.834 176.870 0.062 0.000 1.012 157 L CA -0.989 53.811 54.840 -0.067 0.000 0.815 157 L CB 1.512 43.322 42.059 -0.415 0.000 1.295 157 L HN 0.715 nan 8.230 nan 0.000 0.438 158 G N 2.248 111.092 108.800 0.074 0.000 3.455 158 G HA2 0.429 4.389 3.960 0.001 0.000 0.250 158 G HA3 0.429 4.389 3.960 0.001 0.000 0.250 158 G C -0.171 174.816 174.900 0.144 0.000 1.071 158 G CA 0.108 45.316 45.100 0.180 0.000 1.812 158 G HN 0.321 nan 8.290 nan 0.000 0.643 159 I N 0.799 121.375 120.570 0.010 0.000 2.569 159 I HA 0.536 4.706 4.170 0.001 0.000 0.290 159 I C -0.177 175.953 176.117 0.021 0.000 1.088 159 I CA -0.641 60.660 61.300 0.000 0.000 1.047 159 I CB 2.768 40.680 38.000 -0.148 0.000 1.237 159 I HN 0.183 nan 8.210 nan 0.000 0.421 160 T N 0.061 114.687 114.554 0.121 0.000 2.821 160 T HA 0.366 4.716 4.350 0.001 0.000 0.306 160 T C -1.107 173.556 174.700 -0.062 0.000 1.313 160 T CA -0.754 61.389 62.100 0.071 0.000 1.012 160 T CB 2.046 70.829 68.868 -0.141 0.000 1.298 160 T HN 0.648 nan 8.240 nan 0.000 0.502 161 D N -0.367 119.801 120.400 -0.385 0.000 2.788 161 D HA 0.186 4.826 4.640 0.001 0.000 0.289 161 D C 0.622 176.732 176.300 -0.316 0.000 1.340 161 D CA -0.437 53.198 54.000 -0.609 0.000 0.831 161 D CB 0.223 40.227 40.800 -1.327 0.000 1.103 161 D HN 0.761 nan 8.370 nan 0.000 0.476 162 E N -0.039 120.052 120.200 -0.181 0.000 2.150 162 E HA -0.082 4.268 4.350 0.001 0.000 0.193 162 E C 1.855 178.401 176.600 -0.090 0.000 0.985 162 E CA 0.733 57.066 56.400 -0.111 0.000 0.814 162 E CB 0.404 30.069 29.700 -0.058 0.000 0.752 162 E HN 0.136 nan 8.360 nan 0.000 0.466 163 V N 0.571 120.434 119.914 -0.086 0.000 2.379 163 V HA -0.101 4.020 4.120 0.001 0.000 0.245 163 V C 0.883 176.933 176.094 -0.074 0.000 1.044 163 V CA 1.323 63.586 62.300 -0.062 0.000 1.036 163 V CB 0.066 31.864 31.823 -0.042 0.000 0.664 163 V HN 0.147 nan 8.190 nan 0.000 0.453 164 T N 0.040 114.529 114.554 -0.108 0.000 3.170 164 T HA 0.282 4.632 4.350 0.001 0.000 0.315 164 T C -0.765 173.839 174.700 -0.161 0.000 0.967 164 T CA -0.479 61.558 62.100 -0.105 0.000 1.024 164 T CB 1.854 70.675 68.868 -0.078 0.000 1.018 164 T HN 0.276 nan 8.240 nan 0.000 0.449 165 E N 1.779 121.889 120.200 -0.149 0.000 2.558 165 E HA 0.328 4.679 4.350 0.001 0.000 0.255 165 E C 1.432 177.921 176.600 -0.185 0.000 0.968 165 E CA 1.880 58.171 56.400 -0.182 0.000 0.939 165 E CB -0.320 29.308 29.700 -0.121 0.000 0.921 165 E HN 0.939 nan 8.360 nan 0.000 0.477 166 G N 3.638 112.274 108.800 -0.272 0.000 2.268 166 G HA2 -0.333 3.627 3.960 0.001 0.000 0.240 166 G HA3 -0.333 3.627 3.960 0.001 0.000 0.240 166 G C 0.195 175.005 174.900 -0.150 0.000 1.010 166 G CA 0.375 45.370 45.100 -0.175 0.000 0.618 166 G HN 0.646 nan 8.290 nan 0.000 0.516 167 Q N 0.985 120.659 119.800 -0.210 0.000 2.465 167 Q HA 0.670 5.010 4.340 0.001 0.000 0.237 167 Q C -0.434 175.460 176.000 -0.176 0.000 1.051 167 Q CA -0.838 54.904 55.803 -0.103 0.000 0.874 167 Q CB -0.347 28.352 28.738 -0.066 0.000 1.207 167 Q HN 0.228 nan 8.270 nan 0.000 0.508 168 F N 3.745 123.703 119.950 0.013 0.000 2.484 168 F HA 0.336 4.863 4.527 0.001 0.000 0.360 168 F C 0.493 176.235 175.800 -0.097 0.000 1.101 168 F CA 0.234 58.234 58.000 0.000 0.000 1.251 168 F CB 0.634 39.703 39.000 0.115 0.000 1.132 168 F HN 0.335 nan 8.300 nan 0.000 0.570 169 M N 3.107 122.716 119.600 0.015 0.000 2.572 169 M HA 0.322 4.803 4.480 0.001 0.000 0.299 169 M C -1.045 175.197 176.300 -0.097 0.000 1.205 169 M CA -0.997 54.251 55.300 -0.087 0.000 0.876 169 M CB 1.877 34.470 32.600 -0.012 0.000 1.728 169 M HN 0.351 nan 8.290 nan 0.000 0.458 170 Y N 0.157 120.519 120.300 0.104 0.000 2.336 170 Y HA 0.148 4.700 4.550 0.002 0.000 0.331 170 Y C 1.707 177.651 175.900 0.073 0.000 1.211 170 Y CA -0.294 57.855 58.100 0.082 0.000 1.346 170 Y CB 0.253 38.756 38.460 0.072 0.000 1.271 170 Y HN 0.528 nan 8.280 nan 0.000 0.538 171 V N -1.222 118.836 119.914 0.240 0.000 2.720 171 V HA -0.207 3.914 4.120 0.001 0.000 0.256 171 V C 1.180 177.349 176.094 0.125 0.000 1.082 171 V CA 2.156 64.558 62.300 0.171 0.000 1.101 171 V CB -1.438 30.495 31.823 0.183 0.000 0.693 171 V HN 0.943 nan 8.190 nan 0.000 0.479 172 T N -2.446 112.191 114.554 0.138 0.000 3.086 172 T HA 0.573 4.923 4.350 0.001 0.000 0.250 172 T C 0.927 175.690 174.700 0.105 0.000 1.074 172 T CA 0.414 62.566 62.100 0.086 0.000 0.988 172 T CB -0.035 68.858 68.868 0.043 0.000 0.988 172 T HN 1.778 nan 8.240 nan 0.000 0.530 173 G N -0.562 108.336 108.800 0.163 0.000 2.640 173 G HA2 0.469 4.430 3.960 0.001 0.000 0.686 173 G HA3 0.469 4.430 3.960 0.001 0.000 0.686 173 G C -0.062 174.991 174.900 0.254 0.000 1.229 173 G CA -0.525 44.669 45.100 0.158 0.000 0.796 173 G HN 1.747 nan 8.290 nan 0.000 0.654 174 G N 0.162 109.083 108.800 0.203 0.000 2.712 174 G HA2 0.307 4.267 3.960 0.001 0.000 0.686 174 G HA3 0.307 4.267 3.960 0.001 0.000 0.686 174 G C -0.148 174.859 174.900 0.179 0.000 1.181 174 G CA 0.070 45.315 45.100 0.241 0.000 0.762 174 G HN 1.160 nan 8.290 nan 0.000 0.641 175 R N 0.114 120.682 120.500 0.114 0.000 2.490 175 R HA 0.407 4.747 4.340 0.001 0.000 0.280 175 R C 0.823 177.086 176.300 -0.060 0.000 1.077 175 R CA -0.773 55.338 56.100 0.018 0.000 1.065 175 R CB 0.858 31.194 30.300 0.059 0.000 1.003 175 R HN 0.644 nan 8.270 nan 0.000 0.470 176 L N 2.786 123.882 121.223 -0.212 0.000 2.540 176 L HA -0.071 4.270 4.340 0.001 0.000 0.276 176 L C 1.022 177.940 176.870 0.079 0.000 1.212 176 L CA 1.116 55.803 54.840 -0.254 0.000 0.893 176 L CB 0.791 42.815 42.059 -0.059 0.000 1.138 176 L HN 0.891 nan 8.230 nan 0.000 0.491 177 T N 2.336 117.040 114.554 0.251 0.000 3.587 177 T HA 0.120 4.471 4.350 0.001 0.000 0.221 177 T C 0.418 175.237 174.700 0.199 0.000 0.921 177 T CA 0.100 62.340 62.100 0.233 0.000 1.426 177 T CB -0.770 68.258 68.868 0.268 0.000 1.340 177 T HN 0.389 nan 8.240 nan 0.000 0.423 178 Y N 3.868 124.262 120.300 0.157 0.000 2.610 178 Y HA 0.423 4.974 4.550 0.002 0.000 0.332 178 Y C -0.013 175.874 175.900 -0.022 0.000 1.201 178 Y CA -0.229 57.904 58.100 0.056 0.000 1.465 178 Y CB 0.319 38.827 38.460 0.079 0.000 1.283 178 Y HN 0.698 nan 8.280 nan 0.000 0.563 179 S N 3.704 118.646 115.700 -1.264 0.000 2.556 179 S HA 0.399 4.870 4.470 0.001 0.000 0.271 179 S C -1.096 172.262 174.600 -2.070 0.000 1.135 179 S CA -1.082 56.117 58.200 -1.668 0.000 0.858 179 S CB 1.763 64.444 63.200 -0.864 0.000 1.114 179 S HN 0.696 nan 8.310 nan 0.000 0.468 180 N N 0.395 117.452 118.700 -2.739 0.000 2.622 180 N HA 0.313 5.054 4.740 0.001 0.000 0.304 180 N C -1.579 173.224 175.510 -1.177 0.000 1.844 180 N CA -0.595 51.434 53.050 -1.701 0.000 0.886 180 N CB 0.058 37.676 38.487 -1.448 0.000 1.366 180 N HN 0.733 nan 8.380 nan 0.000 0.491 181 W N 1.703 122.600 121.300 -0.672 0.000 2.231 181 W HA 0.139 4.800 4.660 0.002 0.000 0.341 181 W C 1.155 177.558 176.519 -0.193 0.000 1.298 181 W CA -0.368 56.806 57.345 -0.285 0.000 1.266 181 W CB 0.738 30.073 29.460 -0.207 0.000 1.172 181 W HN -0.137 nan 8.180 nan 0.000 0.568 182 K N 1.621 122.148 120.400 0.212 0.000 2.149 182 K HA 0.086 4.406 4.320 0.001 0.000 0.245 182 K C 0.139 176.780 176.600 0.068 0.000 1.024 182 K CA -0.877 55.467 56.287 0.095 0.000 0.899 182 K CB 0.287 32.846 32.500 0.098 0.000 1.038 182 K HN 0.111 nan 8.250 nan 0.000 0.496 183 K N 1.922 122.337 120.400 0.026 0.000 2.451 183 K HA -0.108 4.212 4.320 0.001 0.000 0.280 183 K C -0.665 175.933 176.600 -0.005 0.000 1.020 183 K CA 0.884 57.173 56.287 0.004 0.000 1.008 183 K CB -0.029 32.469 32.500 -0.003 0.000 0.917 183 K HN 0.578 nan 8.250 nan 0.000 0.478 184 D N 1.845 122.230 120.400 -0.024 0.000 3.090 184 D HA -0.161 4.479 4.640 0.001 0.000 0.215 184 D C -0.703 175.555 176.300 -0.070 0.000 1.140 184 D CA 1.061 55.036 54.000 -0.042 0.000 0.937 184 D CB -0.468 40.316 40.800 -0.027 0.000 1.108 184 D HN 0.609 nan 8.370 nan 0.000 0.420 185 E N 0.094 120.240 120.200 -0.091 0.000 2.277 185 E HA 0.457 4.807 4.350 0.001 0.000 0.266 185 E C -2.272 174.009 176.600 -0.531 0.000 0.901 185 E CA -1.610 54.678 56.400 -0.186 0.000 0.782 185 E CB 1.991 31.691 29.700 -0.000 0.000 1.228 185 E HN -0.006 nan 8.360 nan 0.000 0.424 186 P HA 0.153 nan 4.420 nan 0.000 0.278 186 P C -0.010 177.125 177.300 -0.274 0.000 1.238 186 P CA -0.188 62.499 63.100 -0.689 0.000 0.794 186 P CB 0.792 31.909 31.700 -0.971 0.000 0.955 187 N N 0.514 119.148 118.700 -0.110 0.000 2.143 187 N HA -0.020 4.721 4.740 0.001 0.000 0.222 187 N C 0.038 175.562 175.510 0.022 0.000 1.264 187 N CA -0.125 52.907 53.050 -0.029 0.000 0.897 187 N CB -0.770 37.728 38.487 0.019 0.000 1.092 187 N HN 0.272 nan 8.380 nan 0.000 0.516 188 D N 0.919 121.341 120.400 0.036 0.000 2.720 188 D HA -0.280 4.361 4.640 0.001 0.000 0.229 188 D C -0.526 175.800 176.300 0.044 0.000 1.198 188 D CA 0.730 54.753 54.000 0.040 0.000 0.639 188 D CB -1.742 39.054 40.800 -0.007 0.000 1.003 188 D HN 0.585 nan 8.370 nan 0.000 0.411 189 H N -0.050 119.019 119.070 -0.002 0.000 3.001 189 H HA 0.398 4.955 4.556 0.001 0.000 0.334 189 H C 1.678 177.007 175.328 0.001 0.000 1.034 189 H CA 1.948 57.995 56.048 -0.002 0.000 1.420 189 H CB 0.265 30.029 29.762 0.003 0.000 1.405 189 H HN 0.520 nan 8.280 nan 0.000 0.593 190 G N 2.838 111.263 108.800 -0.624 0.000 2.583 190 G HA2 -0.413 3.547 3.960 0.001 0.000 0.292 190 G HA3 -0.413 3.547 3.960 0.001 0.000 0.292 190 G C 1.405 176.214 174.900 -0.152 0.000 1.203 190 G CA 1.207 46.085 45.100 -0.370 0.000 0.987 190 G HN 1.152 nan 8.290 nan 0.000 0.554 191 S N 0.621 116.275 115.700 -0.078 0.000 2.500 191 S HA 0.410 4.881 4.470 0.001 0.000 0.239 191 S C 1.493 176.076 174.600 -0.029 0.000 0.989 191 S CA 1.269 59.443 58.200 -0.043 0.000 0.951 191 S CB -0.266 62.923 63.200 -0.019 0.000 0.759 191 S HN 2.723 nan 8.310 nan 0.000 0.523 192 G N -0.149 108.640 108.800 -0.018 0.000 2.379 192 G HA2 0.273 4.234 3.960 0.001 0.000 0.609 192 G HA3 0.273 4.234 3.960 0.001 0.000 0.609 192 G C -1.735 173.186 174.900 0.035 0.000 1.484 192 G CA -1.077 44.022 45.100 -0.001 0.000 0.921 192 G HN 0.215 nan 8.290 nan 0.000 0.658 193 E N 0.580 120.808 120.200 0.046 0.000 2.343 193 E HA 0.373 4.724 4.350 0.001 0.000 0.260 193 E C -0.857 175.792 176.600 0.083 0.000 0.908 193 E CA -0.742 55.708 56.400 0.084 0.000 0.814 193 E CB 1.840 31.613 29.700 0.120 0.000 1.302 193 E HN 0.347 nan 8.360 nan 0.000 0.408 194 D N 0.859 121.289 120.400 0.050 0.000 2.407 194 D HA 0.102 4.743 4.640 0.001 0.000 0.208 194 D C 0.149 176.470 176.300 0.036 0.000 1.083 194 D CA 0.200 54.201 54.000 0.001 0.000 0.844 194 D CB 0.454 41.210 40.800 -0.074 0.000 0.967 194 D HN 0.251 nan 8.370 nan 0.000 0.506 195 c N 0.189 118.814 118.600 0.041 0.000 2.345 195 c HA 0.707 5.277 4.570 0.001 0.000 0.370 195 c C 0.189 174.369 174.090 0.151 0.000 1.209 195 c CA -0.614 55.677 56.329 -0.063 0.000 2.133 195 c CB 1.977 44.356 42.510 -0.217 0.000 2.293 195 c HN -0.090 nan 8.230 nan 0.000 0.544 196 V N 1.428 121.389 119.914 0.078 0.000 2.709 196 V HA 0.652 4.772 4.120 0.001 0.000 0.308 196 V C -0.054 176.026 176.094 -0.024 0.000 1.062 196 V CA -0.273 62.051 62.300 0.040 0.000 0.901 196 V CB 2.070 33.787 31.823 -0.177 0.000 1.003 196 V HN 1.055 nan 8.190 nan 0.000 0.425 197 T N 1.913 116.422 114.554 -0.076 0.000 2.887 197 T HA 0.746 5.097 4.350 0.001 0.000 0.288 197 T C -0.577 174.018 174.700 -0.176 0.000 1.021 197 T CA -0.561 61.439 62.100 -0.167 0.000 1.000 197 T CB 2.095 70.821 68.868 -0.235 0.000 1.034 197 T HN 0.603 nan 8.240 nan 0.000 0.467 198 I N 3.754 124.210 120.570 -0.189 0.000 2.315 198 I HA 0.521 4.692 4.170 0.001 0.000 0.291 198 I C 0.241 176.344 176.117 -0.023 0.000 1.006 198 I CA -0.934 60.320 61.300 -0.077 0.000 1.265 198 I CB 0.670 38.609 38.000 -0.101 0.000 1.387 198 I HN 0.765 nan 8.210 nan 0.000 0.475 199 V N 3.350 123.286 119.914 0.037 0.000 3.369 199 V HA 0.378 4.498 4.120 0.001 0.000 0.309 199 V C 0.866 176.970 176.094 0.017 0.000 1.069 199 V CA -0.167 62.141 62.300 0.013 0.000 1.042 199 V CB 0.928 32.766 31.823 0.024 0.000 1.192 199 V HN 0.763 nan 8.190 nan 0.000 0.447 200 D N 1.730 122.134 120.400 0.007 0.000 2.170 200 D HA -0.215 4.425 4.640 0.001 0.000 0.193 200 D C 1.588 177.897 176.300 0.015 0.000 1.004 200 D CA 2.504 56.509 54.000 0.008 0.000 0.860 200 D CB -0.481 40.321 40.800 0.003 0.000 0.931 200 D HN 0.953 nan 8.370 nan 0.000 0.448 201 N N -0.831 117.880 118.700 0.018 0.000 2.398 201 N HA 0.085 4.826 4.740 0.001 0.000 0.188 201 N C 1.342 176.868 175.510 0.027 0.000 1.122 201 N CA 0.931 53.992 53.050 0.018 0.000 0.866 201 N CB 0.346 38.840 38.487 0.012 0.000 0.970 201 N HN 0.237 nan 8.380 nan 0.000 0.462 202 G N -0.563 108.264 108.800 0.046 0.000 2.217 202 G HA2 -0.266 3.695 3.960 0.001 0.000 0.246 202 G HA3 -0.266 3.695 3.960 0.001 0.000 0.246 202 G C -0.133 174.839 174.900 0.121 0.000 0.990 202 G CA 0.326 45.473 45.100 0.078 0.000 0.627 202 G HN 0.340 nan 8.290 nan 0.000 0.522 203 L N -0.160 121.109 121.223 0.077 0.000 2.466 203 L HA 0.585 4.926 4.340 0.001 0.000 0.257 203 L C 0.687 177.708 176.870 0.252 0.000 1.189 203 L CA -0.895 53.971 54.840 0.043 0.000 0.813 203 L CB 0.301 42.366 42.059 0.010 0.000 1.118 203 L HN 0.140 nan 8.230 nan 0.000 0.471 204 W N 0.554 121.790 121.300 -0.108 0.000 2.578 204 W HA 0.460 5.120 4.660 -0.000 0.000 0.346 204 W C -0.211 176.391 176.519 0.138 0.000 1.075 204 W CA -0.990 56.284 57.345 -0.119 0.000 1.233 204 W CB 0.645 29.792 29.460 -0.522 0.000 1.358 204 W HN 0.310 nan 8.180 nan 0.000 0.574 205 N N 1.531 120.462 118.700 0.384 0.000 2.287 205 N HA 0.166 4.906 4.740 0.001 0.000 0.289 205 N C -1.501 174.205 175.510 0.326 0.000 1.066 205 N CA -0.485 52.766 53.050 0.335 0.000 0.841 205 N CB 1.414 39.993 38.487 0.153 0.000 1.599 205 N HN 0.353 nan 8.380 nan 0.000 0.476 206 D N 2.778 123.356 120.400 0.297 0.000 2.304 206 D HA 0.413 5.053 4.640 0.001 0.000 0.250 206 D C 0.412 176.814 176.300 0.170 0.000 1.107 206 D CA -0.195 53.959 54.000 0.257 0.000 0.885 206 D CB 1.010 41.957 40.800 0.244 0.000 1.192 206 D HN 0.613 nan 8.370 nan 0.000 0.436 207 I N -2.737 117.937 120.570 0.173 0.000 3.279 207 I HA 0.446 4.616 4.170 0.001 0.000 0.315 207 I C -0.301 175.916 176.117 0.167 0.000 1.187 207 I CA -1.305 60.081 61.300 0.143 0.000 0.953 207 I CB 1.997 40.057 38.000 0.101 0.000 1.279 207 I HN 0.283 nan 8.210 nan 0.000 0.465 208 S N 0.767 116.556 115.700 0.149 0.000 2.549 208 S HA 0.116 4.586 4.470 0.001 0.000 0.286 208 S C 0.889 175.614 174.600 0.210 0.000 1.314 208 S CA -0.500 57.783 58.200 0.139 0.000 1.062 208 S CB 0.458 63.727 63.200 0.115 0.000 0.865 208 S HN 0.706 nan 8.310 nan 0.000 0.498 209 c N 4.081 122.757 118.600 0.127 0.000 2.449 209 c HA 0.048 4.619 4.570 0.001 0.000 0.283 209 c C 2.292 176.472 174.090 0.150 0.000 1.453 209 c CA 0.047 56.420 56.329 0.074 0.000 1.779 209 c CB -1.500 40.999 42.510 -0.017 0.000 1.779 209 c HN 0.855 nan 8.230 nan 0.000 0.546 210 Q N 0.560 120.456 119.800 0.161 0.000 2.425 210 Q HA 0.107 4.448 4.340 0.001 0.000 0.204 210 Q C 0.948 177.063 176.000 0.192 0.000 0.933 210 Q CA 0.652 56.542 55.803 0.145 0.000 0.939 210 Q CB 0.055 28.850 28.738 0.094 0.000 1.044 210 Q HN 0.493 nan 8.270 nan 0.000 0.513 211 K N 1.120 121.678 120.400 0.265 0.000 2.219 211 K HA 0.160 4.481 4.320 0.001 0.000 0.258 211 K C -0.241 176.530 176.600 0.286 0.000 1.008 211 K CA 0.014 56.429 56.287 0.213 0.000 0.928 211 K CB 0.511 33.097 32.500 0.142 0.000 0.983 211 K HN 0.002 nan 8.250 nan 0.000 0.484 212 K N 2.653 123.141 120.400 0.146 0.000 2.263 212 K HA 0.272 4.592 4.320 0.001 0.000 0.272 212 K C -0.035 176.568 176.600 0.005 0.000 1.033 212 K CA -0.657 55.718 56.287 0.148 0.000 0.884 212 K CB 1.138 33.698 32.500 0.100 0.000 1.107 212 K HN 0.212 nan 8.250 nan 0.000 0.460 213 K N 1.274 121.650 120.400 -0.041 0.000 2.433 213 K HA 0.336 4.656 4.320 0.001 0.000 0.252 213 K C -0.298 176.289 176.600 -0.022 0.000 1.015 213 K CA -0.828 55.319 56.287 -0.233 0.000 0.860 213 K CB 1.841 33.838 32.500 -0.839 0.000 1.359 213 K HN 0.403 nan 8.250 nan 0.000 0.452 214 T N 1.460 115.995 114.554 -0.031 0.000 2.928 214 T HA 0.159 4.510 4.350 0.001 0.000 0.305 214 T C 0.034 174.777 174.700 0.072 0.000 1.035 214 T CA -0.018 62.103 62.100 0.036 0.000 1.145 214 T CB 0.326 69.214 68.868 0.034 0.000 0.963 214 T HN 0.523 nan 8.240 nan 0.000 0.545 215 A N 3.808 126.673 122.820 0.075 0.000 2.310 215 A HA 0.556 4.877 4.320 0.001 0.000 0.300 215 A C -0.233 177.365 177.584 0.023 0.000 1.269 215 A CA -0.545 51.535 52.037 0.073 0.000 0.909 215 A CB 0.159 19.193 19.000 0.057 0.000 1.144 215 A HN 0.677 nan 8.150 nan 0.000 0.540 216 V N 3.024 122.953 119.914 0.025 0.000 2.483 216 V HA 0.308 4.429 4.120 0.001 0.000 0.297 216 V C -0.193 175.899 176.094 -0.003 0.000 1.027 216 V CA -0.617 61.686 62.300 0.005 0.000 0.855 216 V CB 1.119 32.931 31.823 -0.019 0.000 0.995 216 V HN 1.004 nan 8.190 nan 0.000 0.424 217 c N 4.036 122.620 118.600 -0.026 0.000 2.397 217 c HA 0.776 5.347 4.570 0.001 0.000 0.343 217 c C 0.191 174.122 174.090 -0.265 0.000 1.188 217 c CA -0.745 55.467 56.329 -0.195 0.000 1.992 217 c CB 1.131 43.456 42.510 -0.309 0.000 2.358 217 c HN 1.018 nan 8.230 nan 0.000 0.518 218 E N 0.645 120.564 120.200 -0.470 0.000 2.256 218 E HA 0.754 5.105 4.350 0.001 0.000 0.267 218 E C -1.799 174.222 176.600 -0.965 0.000 0.892 218 E CA -0.409 55.705 56.400 -0.475 0.000 0.775 218 E CB 1.247 30.911 29.700 -0.059 0.000 1.207 218 E HN 0.495 nan 8.360 nan 0.000 0.420 219 F N 1.412 121.070 119.950 -0.487 0.000 2.551 219 F HA 0.414 4.941 4.527 -0.000 0.000 0.316 219 F C -2.102 173.602 175.800 -0.160 0.000 1.089 219 F CA -2.582 55.229 58.000 -0.315 0.000 0.915 219 F CB 1.758 40.503 39.000 -0.425 0.000 1.186 219 F HN 0.344 nan 8.300 nan 0.000 0.456 220 P HA -0.008 nan 4.420 nan 0.000 0.267 220 P C -0.432 176.926 177.300 0.096 0.000 1.195 220 P CA 0.006 63.140 63.100 0.056 0.000 0.773 220 P CB 0.582 32.319 31.700 0.062 0.000 0.837 221 A N 0.000 122.846 122.820 0.044 0.000 2.254 221 A HA 0.000 4.320 4.320 0.001 0.000 0.244 221 A CA 0.000 52.063 52.037 0.043 0.000 0.836 221 A CB 0.000 19.009 19.000 0.015 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486