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 3kmb_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 1.743 122.312 120.570 -0.002 0.000 2.286 74 I HA -0.156 4.015 4.170 0.002 0.000 0.248 74 I C 1.979 178.095 176.117 -0.002 0.000 1.115 74 I CA 2.276 63.575 61.300 -0.002 0.000 1.392 74 I CB 0.032 38.032 38.000 -0.002 0.000 1.065 74 I HN 0.857 nan 8.210 nan 0.000 0.418 75 E N -0.808 119.391 120.200 -0.002 0.000 2.107 75 E HA -0.151 4.199 4.350 0.002 0.000 0.191 75 E C 2.294 178.893 176.600 -0.002 0.000 0.982 75 E CA 1.231 57.630 56.400 -0.002 0.000 0.809 75 E CB -0.095 29.604 29.700 -0.002 0.000 0.756 75 E HN 0.324 nan 8.360 nan 0.000 0.459 76 V N 1.605 121.517 119.914 -0.002 0.000 2.343 76 V HA -0.265 3.856 4.120 0.002 0.000 0.247 76 V C 2.021 178.114 176.094 -0.002 0.000 1.051 76 V CA 1.742 64.041 62.300 -0.002 0.000 1.036 76 V CB -0.297 31.524 31.823 -0.002 0.000 0.654 76 V HN 0.194 nan 8.190 nan 0.000 0.451 77 K N -0.406 119.992 120.400 -0.002 0.000 2.097 77 K HA -0.078 4.243 4.320 0.002 0.000 0.205 77 K C 2.096 178.694 176.600 -0.003 0.000 1.050 77 K CA 1.153 57.439 56.287 -0.003 0.000 0.938 77 K CB -0.221 32.277 32.500 -0.002 0.000 0.718 77 K HN 0.354 nan 8.250 nan 0.000 0.442 78 L N 0.426 121.648 121.223 -0.002 0.000 2.056 78 L HA -0.152 4.189 4.340 0.002 0.000 0.207 78 L C 2.539 179.407 176.870 -0.003 0.000 1.078 78 L CA 0.985 55.824 54.840 -0.002 0.000 0.749 78 L CB -0.450 41.607 42.059 -0.002 0.000 0.901 78 L HN 0.195 nan 8.230 nan 0.000 0.433 79 A N 0.097 122.915 122.820 -0.003 0.000 1.933 79 A HA -0.257 4.064 4.320 0.002 0.000 0.218 79 A C 1.995 179.577 177.584 -0.003 0.000 1.175 79 A CA 2.101 54.137 52.037 -0.003 0.000 0.628 79 A CB -0.707 18.292 19.000 -0.003 0.000 0.814 79 A HN 0.504 nan 8.150 nan 0.000 0.444 80 N N -0.762 117.936 118.700 -0.003 0.000 2.142 80 N HA -0.127 4.614 4.740 0.002 0.000 0.186 80 N C 1.746 177.254 175.510 -0.004 0.000 1.023 80 N CA 1.777 54.825 53.050 -0.004 0.000 0.852 80 N CB -0.257 38.228 38.487 -0.004 0.000 0.998 80 N HN 0.303 nan 8.380 nan 0.000 0.424 81 M N 0.564 120.162 119.600 -0.004 0.000 2.108 81 M HA -0.095 4.386 4.480 0.002 0.000 0.261 81 M C 1.687 177.985 176.300 -0.004 0.000 1.066 81 M CA 1.245 56.542 55.300 -0.004 0.000 1.107 81 M CB -0.860 31.738 32.600 -0.003 0.000 1.356 81 M HN 0.273 nan 8.290 nan 0.000 0.406 82 E N 0.159 120.357 120.200 -0.004 0.000 2.077 82 E HA -0.107 4.244 4.350 0.002 0.000 0.193 82 E C 2.075 178.672 176.600 -0.004 0.000 0.989 82 E CA 1.482 57.880 56.400 -0.004 0.000 0.800 82 E CB -0.260 29.438 29.700 -0.003 0.000 0.746 82 E HN 0.481 nan 8.360 nan 0.000 0.452 83 A N 1.636 124.454 122.820 -0.004 0.000 1.902 83 A HA -0.190 4.131 4.320 0.002 0.000 0.217 83 A C 2.038 179.619 177.584 -0.006 0.000 1.181 83 A CA 1.309 53.343 52.037 -0.005 0.000 0.623 83 A CB -0.282 18.715 19.000 -0.005 0.000 0.818 83 A HN 0.100 nan 8.150 nan 0.000 0.443 84 E N -0.079 120.118 120.200 -0.005 0.000 2.051 84 E HA -0.146 4.205 4.350 0.002 0.000 0.192 84 E C 2.026 178.623 176.600 -0.006 0.000 0.991 84 E CA 1.151 57.547 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 0.727 nan 8.360 nan 0.000 0.449 85 I N 1.504 122.071 120.570 -0.005 0.000 2.179 85 I HA -0.302 3.869 4.170 0.002 0.000 0.242 85 I C 2.052 178.166 176.117 -0.006 0.000 1.088 85 I CA 1.143 62.440 61.300 -0.005 0.000 1.357 85 I CB -0.371 37.627 38.000 -0.004 0.000 1.051 85 I HN 0.120 nan 8.210 nan 0.000 0.409 86 N N -0.181 118.516 118.700 -0.006 0.000 2.120 86 N HA -0.161 4.580 4.740 0.002 0.000 0.188 86 N C 1.696 177.201 175.510 -0.008 0.000 1.024 86 N CA 1.743 54.790 53.050 -0.006 0.000 0.852 86 N CB -0.111 38.372 38.487 -0.006 0.000 1.003 86 N HN 0.305 nan 8.380 nan 0.000 0.424 87 T N 1.531 116.080 114.554 -0.008 0.000 2.746 87 T HA -0.114 4.237 4.350 0.002 0.000 0.267 87 T C 1.860 176.554 174.700 -0.010 0.000 1.039 87 T CA 0.692 62.787 62.100 -0.009 0.000 1.142 87 T CB -0.282 68.580 68.868 -0.009 0.000 0.866 87 T HN 0.077 nan 8.240 nan 0.000 0.444 88 L N 1.188 122.405 121.223 -0.009 0.000 2.046 88 L HA -0.004 4.337 4.340 0.002 0.000 0.208 88 L C 2.236 179.101 176.870 -0.010 0.000 1.077 88 L CA 1.770 56.604 54.840 -0.009 0.000 0.747 88 L CB -0.554 41.500 42.059 -0.008 0.000 0.896 88 L HN 0.125 nan 8.230 nan 0.000 0.432 89 K N -1.180 119.215 120.400 -0.008 0.000 2.063 89 K HA -0.128 4.193 4.320 0.002 0.000 0.208 89 K C 2.055 178.649 176.600 -0.009 0.000 1.048 89 K CA 1.658 57.941 56.287 -0.008 0.000 0.928 89 K CB -0.214 32.282 32.500 -0.006 0.000 0.713 89 K HN 0.307 nan 8.250 nan 0.000 0.442 90 S N 1.173 116.867 115.700 -0.010 0.000 2.368 90 S HA -0.111 4.360 4.470 0.002 0.000 0.225 90 S C 1.714 176.305 174.600 -0.016 0.000 1.030 90 S CA 1.234 59.426 58.200 -0.013 0.000 0.999 90 S CB -0.070 63.122 63.200 -0.014 0.000 0.844 90 S HN 0.281 nan 8.310 nan 0.000 0.459 91 K N 0.630 121.021 120.400 -0.015 0.000 2.097 91 K HA 0.019 4.340 4.320 0.002 0.000 0.205 91 K C 2.064 178.654 176.600 -0.016 0.000 1.050 91 K CA 0.755 57.032 56.287 -0.016 0.000 0.938 91 K CB -0.310 32.181 32.500 -0.015 0.000 0.718 91 K HN 0.167 nan 8.250 nan 0.000 0.442 92 L N 1.796 123.010 121.223 -0.015 0.000 2.093 92 L HA -0.157 4.184 4.340 0.002 0.000 0.208 92 L C 2.184 179.046 176.870 -0.014 0.000 1.085 92 L CA 1.877 56.708 54.840 -0.015 0.000 0.755 92 L CB -0.411 41.639 42.059 -0.014 0.000 0.904 92 L HN 0.062 nan 8.230 nan 0.000 0.435 93 E N -0.299 119.893 120.200 -0.012 0.000 2.110 93 E HA -0.191 4.160 4.350 0.002 0.000 0.193 93 E C 2.139 178.729 176.600 -0.016 0.000 0.988 93 E CA 1.561 57.955 56.400 -0.010 0.000 0.804 93 E CB -0.446 29.248 29.700 -0.009 0.000 0.745 93 E HN 0.575 nan 8.360 nan 0.000 0.458 94 L N -0.174 121.036 121.223 -0.021 0.000 2.093 94 L HA -0.145 4.196 4.340 0.002 0.000 0.208 94 L C 2.358 179.214 176.870 -0.023 0.000 1.085 94 L CA 1.602 56.423 54.840 -0.030 0.000 0.755 94 L CB -0.512 41.527 42.059 -0.034 0.000 0.904 94 L HN 0.178 nan 8.230 nan 0.000 0.435 95 T N -0.647 113.898 114.554 -0.014 0.000 2.777 95 T HA -0.157 4.194 4.350 0.002 0.000 0.266 95 T C 1.591 176.299 174.700 0.014 0.000 1.040 95 T CA 1.653 63.751 62.100 -0.003 0.000 1.141 95 T CB -0.339 68.522 68.868 -0.013 0.000 0.868 95 T HN 0.431 nan 8.240 nan 0.000 0.444 96 N N 0.447 119.150 118.700 0.004 0.000 2.142 96 N HA -0.034 4.707 4.740 0.002 0.000 0.186 96 N C 1.999 177.518 175.510 0.015 0.000 1.023 96 N CA 0.800 53.863 53.050 0.021 0.000 0.852 96 N CB 0.018 38.511 38.487 0.010 0.000 0.998 96 N HN 0.321 nan 8.380 nan 0.000 0.424 97 K N 0.554 120.945 120.400 -0.014 0.000 2.026 97 K HA -0.120 4.201 4.320 0.002 0.000 0.208 97 K C 1.936 178.514 176.600 -0.037 0.000 1.048 97 K CA 0.795 57.055 56.287 -0.045 0.000 0.929 97 K CB -0.203 32.264 32.500 -0.056 0.000 0.713 97 K HN 0.080 nan 8.250 nan 0.000 0.439 98 L N 1.134 122.349 121.223 -0.012 0.000 2.017 98 L HA -0.204 4.137 4.340 0.002 0.000 0.208 98 L C 2.350 179.264 176.870 0.073 0.000 1.073 98 L CA 1.876 56.731 54.840 0.025 0.000 0.745 98 L CB -0.812 41.256 42.059 0.015 0.000 0.894 98 L HN 0.318 nan 8.230 nan 0.000 0.432 99 H N -0.446 118.603 119.070 -0.035 0.000 2.319 99 H HA -0.162 4.395 4.556 0.002 0.000 0.299 99 H C 1.908 177.155 175.328 -0.136 0.000 1.092 99 H CA 1.655 57.671 56.048 -0.055 0.000 1.302 99 H CB 0.221 29.949 29.762 -0.057 0.000 1.373 99 H HN 0.460 nan 8.280 nan 0.000 0.497 100 A N 0.975 123.587 122.820 -0.346 0.000 1.883 100 A HA -0.216 4.105 4.320 0.002 0.000 0.217 100 A C 2.416 179.641 177.584 -0.598 0.000 1.186 100 A CA 1.575 53.111 52.037 -0.835 0.000 0.624 100 A CB -1.374 17.091 19.000 -0.891 0.000 0.822 100 A HN 0.563 nan 8.150 nan 0.000 0.444 101 F N 2.061 121.764 119.950 -0.411 0.000 2.095 101 F HA -0.222 4.305 4.527 0.001 0.000 0.298 101 F C 2.698 178.366 175.800 -0.219 0.000 1.104 101 F CA 2.251 60.091 58.000 -0.266 0.000 1.232 101 F CB -0.366 38.532 39.000 -0.171 0.000 0.987 101 F HN 0.308 nan 8.300 nan 0.000 0.475 102 S N -0.478 115.132 115.700 -0.150 0.000 2.474 102 S HA -0.123 4.348 4.470 0.002 0.000 0.235 102 S C 1.663 176.107 174.600 -0.261 0.000 0.997 102 S CA 0.848 58.926 58.200 -0.203 0.000 0.949 102 S CB -0.472 62.701 63.200 -0.046 0.000 0.766 102 S HN 0.356 nan 8.310 nan 0.000 0.517 103 M N 0.997 120.395 119.600 -0.336 0.000 2.494 103 M HA 0.284 4.765 4.480 0.002 0.000 0.232 103 M C 1.548 177.765 176.300 -0.138 0.000 1.137 103 M CA 0.562 55.724 55.300 -0.231 0.000 1.012 103 M CB -0.803 31.647 32.600 -0.249 0.000 1.567 103 M HN 0.659 nan 8.290 nan 0.000 0.486 104 G N 1.300 109.952 108.800 -0.247 0.000 2.141 104 G HA2 -0.253 3.708 3.960 0.002 0.000 0.242 104 G HA3 -0.253 3.708 3.960 0.002 0.000 0.242 104 G C 0.259 175.077 174.900 -0.137 0.000 0.982 104 G CA 0.122 45.112 45.100 -0.184 0.000 0.662 104 G HN 0.464 nan 8.290 nan 0.000 0.527 105 K N 0.897 121.152 120.400 -0.243 0.000 2.412 105 K HA 0.288 4.609 4.320 0.002 0.000 0.284 105 K C 0.319 176.862 176.600 -0.095 0.000 1.046 105 K CA -0.171 56.005 56.287 -0.186 0.000 0.999 105 K CB 0.271 32.463 32.500 -0.514 0.000 0.941 105 K HN -0.001 nan 8.250 nan 0.000 0.474 106 K N 2.203 122.592 120.400 -0.018 0.000 2.144 106 K HA 0.131 4.452 4.320 0.002 0.000 0.270 106 K C -0.305 176.307 176.600 0.020 0.000 1.005 106 K CA -0.400 55.890 56.287 0.005 0.000 0.932 106 K CB 1.464 33.976 32.500 0.020 0.000 1.021 106 K HN 0.560 nan 8.250 nan 0.000 0.462 107 S N 0.749 116.470 115.700 0.035 0.000 2.596 107 S HA 0.137 4.608 4.470 0.002 0.000 0.298 107 S C 1.233 175.846 174.600 0.022 0.000 1.255 107 S CA 0.819 59.037 58.200 0.030 0.000 1.083 107 S CB -0.255 62.965 63.200 0.033 0.000 0.837 107 S HN 0.824 nan 8.310 nan 0.000 0.499 108 G N 2.468 111.279 108.800 0.019 0.000 2.155 108 G HA2 -0.239 3.722 3.960 0.002 0.000 0.257 108 G HA3 -0.239 3.722 3.960 0.002 0.000 0.257 108 G C -0.108 174.804 174.900 0.021 0.000 0.983 108 G CA 0.155 45.266 45.100 0.018 0.000 0.676 108 G HN 0.540 nan 8.290 nan 0.000 0.528 109 K N 0.460 120.876 120.400 0.027 0.000 2.259 109 K HA 0.413 4.734 4.320 0.002 0.000 0.249 109 K C 0.646 177.264 176.600 0.030 0.000 0.942 109 K CA -0.763 55.539 56.287 0.025 0.000 0.816 109 K CB 1.893 34.413 32.500 0.034 0.000 1.155 109 K HN 0.550 nan 8.250 nan 0.000 0.428 110 K N 1.007 121.391 120.400 -0.027 0.000 2.219 110 K HA 0.330 4.651 4.320 0.002 0.000 0.258 110 K C -0.193 176.280 176.600 -0.211 0.000 1.008 110 K CA -0.310 55.924 56.287 -0.088 0.000 0.928 110 K CB 0.212 32.581 32.500 -0.219 0.000 0.983 110 K HN 0.401 nan 8.250 nan 0.000 0.484 111 F N -0.903 118.787 119.950 -0.433 0.000 2.579 111 F HA 0.679 5.207 4.527 0.001 0.000 0.324 111 F C -1.383 174.055 175.800 -0.603 0.000 1.058 111 F CA -1.841 55.875 58.000 -0.474 0.000 0.944 111 F CB 0.793 39.702 39.000 -0.152 0.000 1.245 111 F HN 0.329 nan 8.300 nan 0.000 0.477 112 F N 0.949 120.934 119.950 0.058 0.000 2.522 112 F HA 0.800 5.328 4.527 0.002 0.000 0.324 112 F C -0.552 175.288 175.800 0.068 0.000 1.077 112 F CA -1.292 56.693 58.000 -0.024 0.000 0.944 112 F CB 2.116 41.111 39.000 -0.008 0.000 1.175 112 F HN 0.429 nan 8.300 nan 0.000 0.468 113 V N 0.685 120.739 119.914 0.234 0.000 2.971 113 V HA 0.754 4.875 4.120 0.002 0.000 0.309 113 V C -0.604 175.556 176.094 0.111 0.000 1.130 113 V CA -0.668 61.747 62.300 0.192 0.000 0.964 113 V CB 2.133 34.098 31.823 0.237 0.000 1.029 113 V HN 0.865 nan 8.190 nan 0.000 0.427 114 T N 1.117 115.669 114.554 -0.003 0.000 2.900 114 T HA 0.406 4.757 4.350 0.002 0.000 0.303 114 T C -0.014 174.575 174.700 -0.185 0.000 1.142 114 T CA -0.269 61.760 62.100 -0.119 0.000 1.007 114 T CB 1.697 70.409 68.868 -0.260 0.000 1.156 114 T HN 0.893 nan 8.240 nan 0.000 0.490 115 N N 1.617 120.244 118.700 -0.122 0.000 2.205 115 N HA 0.085 4.826 4.740 0.002 0.000 0.201 115 N C 0.296 175.823 175.510 0.028 0.000 1.128 115 N CA -0.004 53.029 53.050 -0.029 0.000 0.867 115 N CB -0.342 38.165 38.487 0.033 0.000 0.996 115 N HN 0.811 nan 8.380 nan 0.000 0.503 116 H N -0.934 118.165 119.070 0.049 0.000 2.992 116 H HA -0.158 4.399 4.556 0.002 0.000 0.266 116 H C -0.652 174.695 175.328 0.032 0.000 1.200 116 H CA 1.123 57.192 56.048 0.036 0.000 1.135 116 H CB -1.655 28.125 29.762 0.030 0.000 1.282 116 H HN 0.624 nan 8.280 nan 0.000 0.351 117 E N 1.009 121.267 120.200 0.096 0.000 2.249 117 E HA 0.377 4.728 4.350 0.002 0.000 0.280 117 E C -0.000 176.643 176.600 0.072 0.000 1.016 117 E CA -0.635 55.813 56.400 0.080 0.000 0.830 117 E CB 0.986 30.723 29.700 0.062 0.000 1.081 117 E HN 0.225 nan 8.360 nan 0.000 0.395 118 R N 4.250 124.791 120.500 0.069 0.000 2.312 118 R HA 0.473 4.814 4.340 0.002 0.000 0.311 118 R C -0.093 176.261 176.300 0.091 0.000 1.004 118 R CA -0.168 55.974 56.100 0.071 0.000 0.902 118 R CB 1.108 31.437 30.300 0.048 0.000 1.073 118 R HN 0.551 nan 8.270 nan 0.000 0.457 119 M N 0.256 119.941 119.600 0.142 0.000 2.682 119 M HA 0.542 5.023 4.480 0.002 0.000 0.272 119 M C -2.968 173.491 176.300 0.265 0.000 1.232 119 M CA -2.588 52.802 55.300 0.150 0.000 0.849 119 M CB 2.426 35.082 32.600 0.094 0.000 1.695 119 M HN 0.145 nan 8.290 nan 0.000 0.481 120 P HA 0.123 nan 4.420 nan 0.000 0.269 120 P C 0.013 177.346 177.300 0.056 0.000 1.215 120 P CA -0.205 63.022 63.100 0.211 0.000 0.780 120 P CB 0.296 32.060 31.700 0.106 0.000 0.898 121 F N 2.584 122.259 119.950 -0.458 0.000 2.120 121 F HA -0.291 4.236 4.527 0.001 0.000 0.300 121 F C 2.195 177.799 175.800 -0.328 0.000 1.095 121 F CA 2.604 60.128 58.000 -0.794 0.000 1.249 121 F CB -0.856 37.479 39.000 -1.109 0.000 0.995 121 F HN 0.313 nan 8.300 nan 0.000 0.480 122 S N -0.359 115.215 115.700 -0.211 0.000 2.383 122 S HA -0.249 4.222 4.470 0.002 0.000 0.229 122 S C 1.891 176.350 174.600 -0.235 0.000 1.030 122 S CA 1.445 59.511 58.200 -0.225 0.000 1.002 122 S CB -0.529 62.631 63.200 -0.067 0.000 0.829 122 S HN 0.360 nan 8.310 nan 0.000 0.467 123 K N 1.257 121.563 120.400 -0.156 0.000 2.103 123 K HA 0.190 4.511 4.320 0.002 0.000 0.204 123 K C 2.105 178.622 176.600 -0.138 0.000 1.052 123 K CA 1.016 57.241 56.287 -0.104 0.000 0.945 123 K CB -0.887 31.594 32.500 -0.031 0.000 0.722 123 K HN 0.317 nan 8.250 nan 0.000 0.443 124 V N 1.223 121.024 119.914 -0.188 0.000 2.295 124 V HA -0.254 3.867 4.120 0.002 0.000 0.246 124 V C 2.285 178.210 176.094 -0.281 0.000 1.049 124 V CA 1.744 63.936 62.300 -0.180 0.000 1.024 124 V CB -0.392 31.347 31.823 -0.141 0.000 0.648 124 V HN 0.297 nan 8.190 nan 0.000 0.447 125 K N 0.245 120.346 120.400 -0.500 0.000 2.063 125 K HA -0.183 4.138 4.320 0.002 0.000 0.208 125 K C 2.216 178.667 176.600 -0.249 0.000 1.048 125 K CA 1.598 57.609 56.287 -0.459 0.000 0.928 125 K CB -0.378 31.723 32.500 -0.665 0.000 0.713 125 K HN 0.431 nan 8.250 nan 0.000 0.442 126 A N 1.089 123.787 122.820 -0.203 0.000 1.877 126 A HA -0.155 4.166 4.320 0.002 0.000 0.216 126 A C 2.037 179.569 177.584 -0.087 0.000 1.186 126 A CA 1.400 53.365 52.037 -0.120 0.000 0.620 126 A CB -0.714 18.230 19.000 -0.093 0.000 0.822 126 A HN 0.375 nan 8.150 nan 0.000 0.443 127 L N 0.109 121.282 121.223 -0.084 0.000 1.989 127 L HA -0.196 4.145 4.340 0.002 0.000 0.211 127 L C 2.496 179.345 176.870 -0.035 0.000 1.071 127 L CA 2.341 57.154 54.840 -0.044 0.000 0.749 127 L CB -1.087 40.953 42.059 -0.031 0.000 0.890 127 L HN 0.484 nan 8.230 nan 0.000 0.431 128 c N -0.969 117.585 118.600 -0.076 0.000 2.429 128 c HA -0.120 4.451 4.570 0.002 0.000 0.277 128 c C 2.878 176.921 174.090 -0.078 0.000 1.262 128 c CA 1.135 57.408 56.329 -0.094 0.000 1.733 128 c CB -1.267 41.136 42.510 -0.179 0.000 2.010 128 c HN 0.653 nan 8.230 nan 0.000 0.483 129 S N 0.102 115.752 115.700 -0.083 0.000 2.399 129 S HA -0.205 4.266 4.470 0.002 0.000 0.231 129 S C 1.820 176.410 174.600 -0.016 0.000 1.022 129 S CA 1.308 59.474 58.200 -0.057 0.000 0.983 129 S CB -0.432 62.729 63.200 -0.064 0.000 0.803 129 S HN 0.748 nan 8.310 nan 0.000 0.480 130 E N 0.865 121.059 120.200 -0.010 0.000 2.204 130 E HA -0.074 4.277 4.350 0.002 0.000 0.195 130 E C 1.183 177.808 176.600 0.042 0.000 0.990 130 E CA 0.720 57.126 56.400 0.009 0.000 0.821 130 E CB -0.039 29.663 29.700 0.003 0.000 0.750 130 E HN 0.458 nan 8.360 nan 0.000 0.477 131 L N 0.277 121.548 121.223 0.080 0.000 2.611 131 L HA 0.192 4.533 4.340 0.002 0.000 0.229 131 L C 0.144 177.161 176.870 0.244 0.000 1.137 131 L CA -0.236 54.706 54.840 0.171 0.000 0.901 131 L CB 0.222 42.455 42.059 0.289 0.000 1.098 131 L HN 0.032 nan 8.230 nan 0.000 0.456 132 R N 0.226 120.803 120.500 0.128 0.000 3.531 132 R HA -0.128 4.213 4.340 0.002 0.000 0.280 132 R C 0.144 176.507 176.300 0.104 0.000 1.130 132 R CA 0.742 56.906 56.100 0.107 0.000 0.757 132 R CB -2.461 27.911 30.300 0.119 0.000 1.218 132 R HN 0.520 nan 8.270 nan 0.000 0.454 133 G N -1.246 107.514 108.800 -0.068 0.000 3.176 133 G HA2 0.760 4.721 3.960 0.002 0.000 0.272 133 G HA3 0.760 4.721 3.960 0.002 0.000 0.272 133 G C -0.455 174.235 174.900 -0.351 0.000 1.349 133 G CA 0.336 45.150 45.100 -0.476 0.000 0.953 133 G HN 0.256 nan 8.290 nan 0.000 0.559 134 T N -3.163 111.143 114.554 -0.414 0.000 2.883 134 T HA 0.575 4.926 4.350 0.002 0.000 0.296 134 T C -0.400 174.171 174.700 -0.215 0.000 1.117 134 T CA -0.563 61.396 62.100 -0.234 0.000 1.006 134 T CB 1.310 70.092 68.868 -0.143 0.000 1.191 134 T HN 0.711 nan 8.240 nan 0.000 0.508 135 V N 2.120 121.957 119.914 -0.129 0.000 2.617 135 V HA 0.409 4.530 4.120 0.002 0.000 0.304 135 V C 1.525 177.610 176.094 -0.014 0.000 1.040 135 V CA -0.029 62.233 62.300 -0.064 0.000 1.149 135 V CB -0.429 31.395 31.823 0.002 0.000 0.914 135 V HN 1.280 nan 8.190 nan 0.000 0.487 136 A N 6.795 129.620 122.820 0.008 0.000 2.584 136 A HA 0.284 4.605 4.320 0.002 0.000 0.239 136 A C -0.112 177.485 177.584 0.023 0.000 1.043 136 A CA 0.444 52.518 52.037 0.061 0.000 0.756 136 A CB -0.415 18.586 19.000 0.003 0.000 0.963 136 A HN 0.753 nan 8.150 nan 0.000 0.511 137 I N 4.836 125.453 120.570 0.078 0.000 2.439 137 I HA 0.274 4.444 4.170 0.002 0.000 0.283 137 I C -2.525 173.643 176.117 0.084 0.000 1.023 137 I CA -2.041 59.292 61.300 0.056 0.000 1.100 137 I CB 2.450 40.481 38.000 0.051 0.000 1.238 137 I HN 0.362 nan 8.210 nan 0.000 0.445 138 P HA 0.320 nan 4.420 nan 0.000 0.286 138 P C -0.052 177.423 177.300 0.290 0.000 1.321 138 P CA -0.385 62.817 63.100 0.171 0.000 0.790 138 P CB 0.630 32.537 31.700 0.344 0.000 0.897 139 R N 2.381 122.938 120.500 0.094 0.000 2.362 139 R HA 0.186 4.527 4.340 0.002 0.000 0.227 139 R C 0.098 176.255 176.300 -0.238 0.000 0.905 139 R CA 0.136 56.274 56.100 0.064 0.000 1.067 139 R CB -0.101 30.193 30.300 -0.010 0.000 1.078 139 R HN 0.621 nan 8.270 nan 0.000 0.516 140 N N -3.095 115.216 118.700 -0.650 0.000 3.227 140 N HA 0.148 4.889 4.740 0.002 0.000 0.241 140 N C -0.070 174.887 175.510 -0.921 0.000 1.480 140 N CA -0.251 52.176 53.050 -1.039 0.000 0.886 140 N CB 0.360 38.612 38.487 -0.392 0.000 1.406 140 N HN -0.191 nan 8.380 nan 0.000 0.514 141 A N -0.358 122.092 122.820 -0.616 0.000 1.933 141 A HA -0.201 4.120 4.320 0.002 0.000 0.218 141 A C 1.714 179.235 177.584 -0.106 0.000 1.175 141 A CA 1.912 53.827 52.037 -0.203 0.000 0.628 141 A CB -0.961 18.005 19.000 -0.058 0.000 0.814 141 A HN 0.807 nan 8.150 nan 0.000 0.444 142 E N 0.139 120.277 120.200 -0.103 0.000 2.051 142 E HA -0.239 4.112 4.350 0.002 0.000 0.192 142 E C 1.845 178.440 176.600 -0.007 0.000 0.991 142 E CA 1.563 57.943 56.400 -0.034 0.000 0.799 142 E CB -0.206 29.482 29.700 -0.019 0.000 0.748 142 E HN 0.761 nan 8.360 nan 0.000 0.449 143 E N 0.141 120.331 120.200 -0.017 0.000 2.106 143 E HA -0.175 4.176 4.350 0.002 0.000 0.192 143 E C 1.989 178.537 176.600 -0.088 0.000 0.984 143 E CA 0.996 57.417 56.400 0.036 0.000 0.806 143 E CB -0.169 29.584 29.700 0.089 0.000 0.750 143 E HN 0.223 nan 8.360 nan 0.000 0.458 144 N N 1.231 119.907 118.700 -0.040 0.000 2.142 144 N HA -0.183 4.558 4.740 0.002 0.000 0.186 144 N C 1.709 177.211 175.510 -0.014 0.000 1.023 144 N CA 1.231 54.304 53.050 0.038 0.000 0.852 144 N CB 0.079 38.684 38.487 0.198 0.000 0.998 144 N HN -0.033 nan 8.380 nan 0.000 0.424 145 K N -0.198 120.195 120.400 -0.012 0.000 2.057 145 K HA -0.027 4.294 4.320 0.002 0.000 0.206 145 K C 1.866 178.451 176.600 -0.025 0.000 1.050 145 K CA 1.169 57.451 56.287 -0.008 0.000 0.935 145 K CB -0.212 32.289 32.500 0.002 0.000 0.715 145 K HN 0.220 nan 8.250 nan 0.000 0.439 146 A N 1.257 124.060 122.820 -0.029 0.000 1.902 146 A HA -0.147 4.174 4.320 0.002 0.000 0.217 146 A C 2.078 179.585 177.584 -0.128 0.000 1.181 146 A CA 1.585 53.623 52.037 0.002 0.000 0.623 146 A CB -0.602 18.497 19.000 0.166 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.443 147 I N -0.658 119.679 120.570 -0.388 0.000 2.252 147 I HA -0.292 3.879 4.170 0.002 0.000 0.245 147 I C 2.802 178.811 176.117 -0.179 0.000 1.102 147 I CA 1.719 62.740 61.300 -0.466 0.000 1.385 147 I CB -0.394 37.246 38.000 -0.600 0.000 1.064 147 I HN 0.546 nan 8.210 nan 0.000 0.414 148 Q N 1.323 121.060 119.800 -0.105 0.000 2.096 148 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 148 Q C 1.983 177.976 176.000 -0.012 0.000 0.982 148 Q CA 1.877 57.658 55.803 -0.037 0.000 0.850 148 Q CB 0.003 28.737 28.738 -0.007 0.000 0.901 148 Q HN 0.544 nan 8.270 nan 0.000 0.422 149 E N -0.584 119.612 120.200 -0.007 0.000 2.106 149 E HA -0.135 4.216 4.350 0.002 0.000 0.192 149 E C 2.070 178.699 176.600 0.048 0.000 0.984 149 E CA 1.230 57.644 56.400 0.023 0.000 0.806 149 E CB 0.193 29.909 29.700 0.027 0.000 0.750 149 E HN 0.202 nan 8.360 nan 0.000 0.458 150 V N 1.211 121.150 119.914 0.042 0.000 2.323 150 V HA -0.220 3.901 4.120 0.002 0.000 0.244 150 V C 2.283 178.423 176.094 0.077 0.000 1.041 150 V CA 1.807 64.149 62.300 0.071 0.000 1.025 150 V CB -0.598 31.275 31.823 0.083 0.000 0.656 150 V HN 0.303 nan 8.190 nan 0.000 0.451 151 A N -1.063 121.777 122.820 0.033 0.000 1.877 151 A HA -0.226 4.095 4.320 0.002 0.000 0.216 151 A C 1.776 179.441 177.584 0.135 0.000 1.186 151 A CA 2.115 54.180 52.037 0.047 0.000 0.620 151 A CB -0.303 18.693 19.000 -0.007 0.000 0.822 151 A HN 0.591 nan 8.150 nan 0.000 0.443 152 K N -2.226 118.227 120.400 0.089 0.000 3.596 152 K HA -0.197 4.124 4.320 0.002 0.000 0.295 152 K C 0.300 176.925 176.600 0.040 0.000 1.230 152 K CA 1.535 57.864 56.287 0.069 0.000 1.029 152 K CB -2.352 30.198 32.500 0.084 0.000 1.303 152 K HN 0.801 nan 8.250 nan 0.000 0.442 153 T N -3.395 111.184 114.554 0.041 0.000 2.778 153 T HA 0.471 4.822 4.350 0.002 0.000 0.293 153 T C -0.269 174.423 174.700 -0.014 0.000 1.144 153 T CA -0.817 61.291 62.100 0.013 0.000 1.010 153 T CB 1.817 70.697 68.868 0.021 0.000 1.325 153 T HN -0.046 nan 8.240 nan 0.000 0.515 154 S N 0.662 116.336 115.700 -0.042 0.000 2.537 154 S HA 0.575 5.046 4.470 0.002 0.000 0.286 154 S C 0.097 174.619 174.600 -0.130 0.000 1.299 154 S CA -0.437 57.711 58.200 -0.087 0.000 1.067 154 S CB -0.117 63.018 63.200 -0.109 0.000 0.864 154 S HN 1.073 nan 8.310 nan 0.000 0.494 155 A N 2.773 125.507 122.820 -0.144 0.000 2.498 155 A HA 0.779 5.100 4.320 0.002 0.000 0.298 155 A C -0.876 176.620 177.584 -0.147 0.000 1.075 155 A CA -0.756 51.198 52.037 -0.139 0.000 0.714 155 A CB 0.617 19.585 19.000 -0.055 0.000 1.299 155 A HN 0.549 nan 8.150 nan 0.000 0.407 156 F N 0.673 120.633 119.950 0.017 0.000 2.459 156 F HA 0.468 4.996 4.527 0.001 0.000 0.346 156 F C 0.570 176.364 175.800 -0.010 0.000 1.128 156 F CA 0.256 58.285 58.000 0.048 0.000 1.268 156 F CB 0.643 39.788 39.000 0.241 0.000 1.161 156 F HN 0.347 nan 8.300 nan 0.000 0.583 157 L N 1.052 122.371 121.223 0.160 0.000 2.313 157 L HA 0.506 4.846 4.340 0.002 0.000 0.268 157 L C 0.915 177.853 176.870 0.114 0.000 1.010 157 L CA -0.993 53.829 54.840 -0.030 0.000 0.814 157 L CB 1.528 43.356 42.059 -0.384 0.000 1.304 157 L HN 0.716 nan 8.230 nan 0.000 0.441 158 G N 2.281 111.138 108.800 0.096 0.000 3.455 158 G HA2 0.437 4.398 3.960 0.002 0.000 0.250 158 G HA3 0.437 4.398 3.960 0.002 0.000 0.250 158 G C -0.192 174.808 174.900 0.168 0.000 1.071 158 G CA 0.113 45.329 45.100 0.193 0.000 1.812 158 G HN 0.320 nan 8.290 nan 0.000 0.643 159 I N 0.762 121.366 120.570 0.056 0.000 2.569 159 I HA 0.513 4.684 4.170 0.002 0.000 0.290 159 I C -0.247 175.900 176.117 0.049 0.000 1.088 159 I CA -0.661 60.656 61.300 0.029 0.000 1.047 159 I CB 2.798 40.722 38.000 -0.126 0.000 1.237 159 I HN 0.199 nan 8.210 nan 0.000 0.421 160 T N -0.033 114.598 114.554 0.130 0.000 2.821 160 T HA 0.377 4.728 4.350 0.002 0.000 0.306 160 T C -1.082 173.552 174.700 -0.109 0.000 1.313 160 T CA -0.748 61.386 62.100 0.057 0.000 1.012 160 T CB 2.072 70.833 68.868 -0.180 0.000 1.298 160 T HN 0.643 nan 8.240 nan 0.000 0.502 161 D N -0.420 119.708 120.400 -0.454 0.000 2.788 161 D HA 0.187 4.828 4.640 0.002 0.000 0.289 161 D C 0.625 176.717 176.300 -0.346 0.000 1.340 161 D CA -0.442 53.162 54.000 -0.660 0.000 0.831 161 D CB 0.209 40.189 40.800 -1.366 0.000 1.103 161 D HN 0.763 nan 8.370 nan 0.000 0.476 162 E N -0.028 120.045 120.200 -0.212 0.000 2.106 162 E HA -0.089 4.262 4.350 0.002 0.000 0.192 162 E C 1.887 178.424 176.600 -0.106 0.000 0.984 162 E CA 0.814 57.133 56.400 -0.134 0.000 0.806 162 E CB 0.347 29.994 29.700 -0.087 0.000 0.750 162 E HN 0.125 nan 8.360 nan 0.000 0.458 163 V N 0.589 120.444 119.914 -0.100 0.000 2.358 163 V HA -0.110 4.011 4.120 0.002 0.000 0.246 163 V C 0.869 176.913 176.094 -0.082 0.000 1.047 163 V CA 1.366 63.623 62.300 -0.071 0.000 1.035 163 V CB -0.029 31.764 31.823 -0.050 0.000 0.658 163 V HN 0.165 nan 8.190 nan 0.000 0.452 164 T N 0.029 114.513 114.554 -0.116 0.000 3.170 164 T HA 0.287 4.637 4.350 0.002 0.000 0.315 164 T C -0.752 173.849 174.700 -0.164 0.000 0.967 164 T CA -0.492 61.542 62.100 -0.111 0.000 1.024 164 T CB 1.831 70.649 68.868 -0.083 0.000 1.018 164 T HN 0.272 nan 8.240 nan 0.000 0.449 165 E N 1.791 121.899 120.200 -0.152 0.000 2.652 165 E HA 0.321 4.672 4.350 0.002 0.000 0.255 165 E C 1.424 177.914 176.600 -0.183 0.000 0.952 165 E CA 1.902 58.192 56.400 -0.183 0.000 0.947 165 E CB -0.352 29.274 29.700 -0.124 0.000 0.912 165 E HN 0.950 nan 8.360 nan 0.000 0.489 166 G N 3.560 112.202 108.800 -0.262 0.000 2.258 166 G HA2 -0.312 3.649 3.960 0.002 0.000 0.233 166 G HA3 -0.312 3.649 3.960 0.002 0.000 0.233 166 G C 0.109 174.921 174.900 -0.146 0.000 1.006 166 G CA 0.309 45.308 45.100 -0.169 0.000 0.620 166 G HN 0.660 nan 8.290 nan 0.000 0.511 167 Q N 0.980 120.655 119.800 -0.209 0.000 2.431 167 Q HA 0.682 5.023 4.340 0.002 0.000 0.249 167 Q C -0.580 175.311 176.000 -0.182 0.000 1.025 167 Q CA -0.914 54.825 55.803 -0.106 0.000 0.835 167 Q CB -0.207 28.491 28.738 -0.067 0.000 1.207 167 Q HN 0.211 nan 8.270 nan 0.000 0.490 168 F N 3.935 123.890 119.950 0.008 0.000 2.456 168 F HA 0.362 4.890 4.527 0.001 0.000 0.358 168 F C 0.433 176.172 175.800 -0.101 0.000 1.095 168 F CA 0.144 58.142 58.000 -0.004 0.000 1.216 168 F CB 0.671 39.742 39.000 0.118 0.000 1.125 168 F HN 0.337 nan 8.300 nan 0.000 0.549 169 M N 3.269 122.877 119.600 0.013 0.000 2.591 169 M HA 0.329 4.810 4.480 0.002 0.000 0.306 169 M C -1.014 175.233 176.300 -0.088 0.000 1.190 169 M CA -1.028 54.223 55.300 -0.082 0.000 0.889 169 M CB 1.771 34.364 32.600 -0.012 0.000 1.728 169 M HN 0.352 nan 8.290 nan 0.000 0.458 170 Y N 0.173 120.535 120.300 0.104 0.000 2.336 170 Y HA 0.158 4.710 4.550 0.003 0.000 0.331 170 Y C 1.708 177.652 175.900 0.072 0.000 1.211 170 Y CA -0.317 57.833 58.100 0.082 0.000 1.346 170 Y CB 0.274 38.777 38.460 0.071 0.000 1.271 170 Y HN 0.536 nan 8.280 nan 0.000 0.538 171 V N -1.015 119.042 119.914 0.239 0.000 2.568 171 V HA -0.222 3.899 4.120 0.002 0.000 0.253 171 V C 1.236 177.404 176.094 0.122 0.000 1.072 171 V CA 2.223 64.624 62.300 0.169 0.000 1.084 171 V CB -1.430 30.499 31.823 0.178 0.000 0.676 171 V HN 0.941 nan 8.190 nan 0.000 0.469 172 T N -2.397 112.235 114.554 0.131 0.000 3.086 172 T HA 0.559 4.910 4.350 0.002 0.000 0.250 172 T C 0.936 175.695 174.700 0.099 0.000 1.074 172 T CA 0.429 62.577 62.100 0.080 0.000 0.988 172 T CB -0.179 68.710 68.868 0.035 0.000 0.988 172 T HN 1.844 nan 8.240 nan 0.000 0.530 173 G N -0.635 108.259 108.800 0.157 0.000 2.742 173 G HA2 0.471 4.432 3.960 0.002 0.000 0.686 173 G HA3 0.471 4.432 3.960 0.002 0.000 0.686 173 G C -0.061 174.984 174.900 0.242 0.000 1.220 173 G CA -0.555 44.637 45.100 0.153 0.000 0.783 173 G HN 1.772 nan 8.290 nan 0.000 0.646 174 G N 0.331 109.250 108.800 0.198 0.000 2.650 174 G HA2 0.343 4.304 3.960 0.002 0.000 0.686 174 G HA3 0.343 4.304 3.960 0.002 0.000 0.686 174 G C -0.207 174.799 174.900 0.177 0.000 1.205 174 G CA 0.011 45.252 45.100 0.234 0.000 0.781 174 G HN 1.111 nan 8.290 nan 0.000 0.648 175 R N -0.143 120.427 120.500 0.116 0.000 2.539 175 R HA 0.467 4.808 4.340 0.002 0.000 0.275 175 R C 0.717 176.985 176.300 -0.053 0.000 1.077 175 R CA -0.788 55.325 56.100 0.021 0.000 1.097 175 R CB 0.961 31.296 30.300 0.059 0.000 1.018 175 R HN 0.613 nan 8.270 nan 0.000 0.483 176 L N 2.260 123.367 121.223 -0.194 0.000 2.490 176 L HA -0.031 4.310 4.340 0.002 0.000 0.274 176 L C 0.919 177.845 176.870 0.094 0.000 1.201 176 L CA 1.095 55.795 54.840 -0.233 0.000 0.869 176 L CB 0.932 42.962 42.059 -0.047 0.000 1.123 176 L HN 0.892 nan 8.230 nan 0.000 0.484 177 T N 2.027 116.734 114.554 0.255 0.000 3.556 177 T HA 0.139 4.490 4.350 0.002 0.000 0.204 177 T C 0.332 175.158 174.700 0.211 0.000 0.896 177 T CA 0.050 62.294 62.100 0.239 0.000 1.380 177 T CB -0.787 68.247 68.868 0.277 0.000 1.584 177 T HN 0.375 nan 8.240 nan 0.000 0.411 178 Y N 3.937 124.338 120.300 0.168 0.000 2.712 178 Y HA 0.405 4.957 4.550 0.003 0.000 0.333 178 Y C 0.020 175.930 175.900 0.016 0.000 1.225 178 Y CA -0.144 58.001 58.100 0.075 0.000 1.499 178 Y CB 0.263 38.779 38.460 0.094 0.000 1.288 178 Y HN 0.706 nan 8.280 nan 0.000 0.575 179 S N 3.687 118.701 115.700 -1.142 0.000 2.588 179 S HA 0.422 4.893 4.470 0.002 0.000 0.275 179 S C -1.031 172.382 174.600 -1.977 0.000 1.130 179 S CA -1.066 56.217 58.200 -1.529 0.000 0.855 179 S CB 1.828 64.573 63.200 -0.760 0.000 1.116 179 S HN 0.699 nan 8.310 nan 0.000 0.472 180 N N 0.142 117.262 118.700 -2.632 0.000 2.598 180 N HA 0.297 5.038 4.740 0.002 0.000 0.295 180 N C -1.639 173.140 175.510 -1.218 0.000 1.729 180 N CA -0.583 51.455 53.050 -1.686 0.000 0.877 180 N CB 0.050 37.636 38.487 -1.502 0.000 1.405 180 N HN 0.732 nan 8.380 nan 0.000 0.491 181 W N 1.743 122.635 121.300 -0.679 0.000 2.231 181 W HA 0.107 4.768 4.660 0.002 0.000 0.341 181 W C 1.293 177.693 176.519 -0.199 0.000 1.298 181 W CA -0.310 56.862 57.345 -0.290 0.000 1.266 181 W CB 0.632 29.973 29.460 -0.199 0.000 1.172 181 W HN -0.020 nan 8.180 nan 0.000 0.568 182 K N 2.913 123.433 120.400 0.201 0.000 2.180 182 K HA 0.058 4.379 4.320 0.002 0.000 0.251 182 K C 0.414 177.062 176.600 0.080 0.000 1.014 182 K CA -0.636 55.708 56.287 0.095 0.000 0.913 182 K CB 0.462 33.026 32.500 0.107 0.000 1.008 182 K HN 0.353 nan 8.250 nan 0.000 0.490 183 K N 1.982 122.402 120.400 0.033 0.000 2.484 183 K HA -0.128 4.193 4.320 0.002 0.000 0.280 183 K C -0.771 175.834 176.600 0.008 0.000 1.013 183 K CA 0.800 57.096 56.287 0.013 0.000 1.029 183 K CB 0.204 32.705 32.500 0.002 0.000 0.902 183 K HN 0.726 nan 8.250 nan 0.000 0.481 184 D N 1.448 121.842 120.400 -0.011 0.000 3.090 184 D HA -0.140 4.501 4.640 0.002 0.000 0.215 184 D C -0.737 175.536 176.300 -0.045 0.000 1.140 184 D CA 1.175 55.160 54.000 -0.026 0.000 0.937 184 D CB -0.385 40.408 40.800 -0.012 0.000 1.108 184 D HN 0.584 nan 8.370 nan 0.000 0.420 185 E N -0.057 120.105 120.200 -0.063 0.000 2.312 185 E HA 0.459 4.810 4.350 0.002 0.000 0.267 185 E C -2.341 173.987 176.600 -0.453 0.000 0.894 185 E CA -1.595 54.722 56.400 -0.138 0.000 0.773 185 E CB 2.024 31.752 29.700 0.047 0.000 1.241 185 E HN -0.029 nan 8.360 nan 0.000 0.432 186 P HA 0.162 nan 4.420 nan 0.000 0.280 186 P C -0.018 177.136 177.300 -0.243 0.000 1.244 186 P CA -0.232 62.510 63.100 -0.598 0.000 0.784 186 P CB 0.730 31.891 31.700 -0.898 0.000 0.913 187 N N 0.849 119.495 118.700 -0.089 0.000 2.171 187 N HA -0.020 4.721 4.740 0.002 0.000 0.212 187 N C 0.102 175.621 175.510 0.016 0.000 1.184 187 N CA -0.166 52.871 53.050 -0.022 0.000 0.888 187 N CB -0.755 37.752 38.487 0.034 0.000 1.038 187 N HN 0.281 nan 8.380 nan 0.000 0.517 188 D N 0.796 121.215 120.400 0.032 0.000 2.720 188 D HA -0.284 4.357 4.640 0.002 0.000 0.229 188 D C -0.581 175.738 176.300 0.032 0.000 1.198 188 D CA 0.686 54.706 54.000 0.034 0.000 0.639 188 D CB -1.789 39.003 40.800 -0.013 0.000 1.003 188 D HN 0.592 nan 8.370 nan 0.000 0.411 189 H N -0.016 119.054 119.070 0.001 0.000 3.094 189 H HA 0.377 4.934 4.556 0.002 0.000 0.320 189 H C 1.716 177.045 175.328 0.002 0.000 1.000 189 H CA 1.998 58.046 56.048 0.000 0.000 1.413 189 H CB 0.199 29.965 29.762 0.007 0.000 1.405 189 H HN 0.526 nan 8.280 nan 0.000 0.586 190 G N 2.997 111.431 108.800 -0.610 0.000 2.622 190 G HA2 -0.436 3.525 3.960 0.002 0.000 0.307 190 G HA3 -0.436 3.525 3.960 0.002 0.000 0.307 190 G C 1.515 176.334 174.900 -0.134 0.000 1.226 190 G CA 1.400 46.298 45.100 -0.338 0.000 0.997 190 G HN 1.128 nan 8.290 nan 0.000 0.551 191 S N 0.497 116.161 115.700 -0.059 0.000 2.469 191 S HA 0.381 4.852 4.470 0.002 0.000 0.238 191 S C 1.578 176.164 174.600 -0.023 0.000 0.998 191 S CA 1.391 59.572 58.200 -0.032 0.000 0.957 191 S CB -0.315 62.880 63.200 -0.008 0.000 0.764 191 S HN 2.748 nan 8.310 nan 0.000 0.514 192 G N -0.223 108.570 108.800 -0.011 0.000 2.348 192 G HA2 0.287 4.248 3.960 0.002 0.000 0.606 192 G HA3 0.287 4.248 3.960 0.002 0.000 0.606 192 G C -1.808 173.113 174.900 0.036 0.000 1.466 192 G CA -1.058 44.042 45.100 0.001 0.000 0.950 192 G HN 0.224 nan 8.290 nan 0.000 0.657 193 E N 0.457 120.684 120.200 0.045 0.000 2.302 193 E HA 0.397 4.748 4.350 0.002 0.000 0.263 193 E C -0.896 175.748 176.600 0.074 0.000 0.897 193 E CA -0.765 55.683 56.400 0.080 0.000 0.809 193 E CB 1.970 31.742 29.700 0.120 0.000 1.270 193 E HN 0.344 nan 8.360 nan 0.000 0.410 194 D N 0.896 121.317 120.400 0.035 0.000 2.441 194 D HA 0.111 4.752 4.640 0.002 0.000 0.210 194 D C 0.135 176.441 176.300 0.009 0.000 1.102 194 D CA 0.180 54.169 54.000 -0.019 0.000 0.840 194 D CB 0.448 41.189 40.800 -0.099 0.000 0.990 194 D HN 0.248 nan 8.370 nan 0.000 0.505 195 c N 0.086 118.698 118.600 0.020 0.000 2.354 195 c HA 0.730 5.301 4.570 0.002 0.000 0.381 195 c C 0.163 174.352 174.090 0.165 0.000 1.240 195 c CA -0.595 55.691 56.329 -0.072 0.000 2.089 195 c CB 1.980 44.341 42.510 -0.247 0.000 2.234 195 c HN -0.089 nan 8.230 nan 0.000 0.544 196 V N 1.227 121.213 119.914 0.119 0.000 2.760 196 V HA 0.630 4.751 4.120 0.002 0.000 0.309 196 V C -0.143 175.969 176.094 0.032 0.000 1.077 196 V CA -0.294 62.051 62.300 0.074 0.000 0.910 196 V CB 2.120 33.853 31.823 -0.151 0.000 1.008 196 V HN 1.054 nan 8.190 nan 0.000 0.424 197 T N 1.819 116.351 114.554 -0.036 0.000 2.908 197 T HA 0.746 5.097 4.350 0.002 0.000 0.290 197 T C -0.525 174.091 174.700 -0.140 0.000 1.034 197 T CA -0.555 61.465 62.100 -0.132 0.000 1.010 197 T CB 2.192 70.941 68.868 -0.199 0.000 1.068 197 T HN 0.613 nan 8.240 nan 0.000 0.481 198 I N 3.732 124.211 120.570 -0.151 0.000 2.315 198 I HA 0.503 4.674 4.170 0.002 0.000 0.291 198 I C 0.313 176.425 176.117 -0.008 0.000 1.006 198 I CA -0.680 60.594 61.300 -0.043 0.000 1.265 198 I CB 0.385 38.347 38.000 -0.064 0.000 1.387 198 I HN 0.759 nan 8.210 nan 0.000 0.475 199 V N 4.215 124.157 119.914 0.047 0.000 6.154 199 V HA 0.463 4.584 4.120 0.002 0.000 0.274 199 V C 0.129 176.238 176.094 0.025 0.000 1.592 199 V CA -0.531 61.781 62.300 0.020 0.000 0.638 199 V CB 0.050 31.887 31.823 0.023 0.000 1.458 199 V HN 0.579 nan 8.190 nan 0.000 0.391 200 D N 1.301 121.713 120.400 0.020 0.000 2.425 200 D HA 0.169 4.810 4.640 0.002 0.000 0.247 200 D C 0.073 176.383 176.300 0.016 0.000 1.147 200 D CA 1.139 55.147 54.000 0.014 0.000 0.879 200 D CB 0.311 41.115 40.800 0.007 0.000 1.179 200 D HN 0.744 nan 8.370 nan 0.000 0.456 201 N N 1.021 119.728 118.700 0.012 0.000 2.741 201 N HA -0.233 4.508 4.740 0.002 0.000 0.251 201 N C 0.965 176.483 175.510 0.013 0.000 1.112 201 N CA 0.515 53.570 53.050 0.008 0.000 0.750 201 N CB -0.820 37.667 38.487 0.000 0.000 1.119 201 N HN 0.793 nan 8.380 nan 0.000 0.561 202 G N -1.326 107.493 108.800 0.032 0.000 2.184 202 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 202 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 202 G C 0.205 175.160 174.900 0.092 0.000 0.975 202 G CA 0.654 45.792 45.100 0.063 0.000 0.642 202 G HN 0.385 nan 8.290 nan 0.000 0.536 203 L N -0.741 120.512 121.223 0.049 0.000 2.466 203 L HA 0.559 4.900 4.340 0.002 0.000 0.257 203 L C 0.788 177.779 176.870 0.202 0.000 1.189 203 L CA -0.790 54.054 54.840 0.006 0.000 0.813 203 L CB 0.291 42.346 42.059 -0.006 0.000 1.118 203 L HN 0.119 nan 8.230 nan 0.000 0.471 204 W N 0.521 121.749 121.300 -0.120 0.000 2.578 204 W HA 0.478 5.138 4.660 0.001 0.000 0.353 204 W C -0.244 176.338 176.519 0.105 0.000 1.088 204 W CA -0.996 56.266 57.345 -0.137 0.000 1.235 204 W CB 0.754 29.895 29.460 -0.532 0.000 1.362 204 W HN 0.327 nan 8.180 nan 0.000 0.592 205 N N 1.302 120.230 118.700 0.379 0.000 2.324 205 N HA 0.158 4.899 4.740 0.002 0.000 0.285 205 N C -1.547 174.162 175.510 0.332 0.000 1.076 205 N CA -0.470 52.788 53.050 0.348 0.000 0.864 205 N CB 1.373 39.961 38.487 0.169 0.000 1.632 205 N HN 0.336 nan 8.380 nan 0.000 0.478 206 D N 2.692 123.281 120.400 0.316 0.000 2.302 206 D HA 0.428 5.069 4.640 0.002 0.000 0.248 206 D C 0.408 176.817 176.300 0.180 0.000 1.094 206 D CA -0.126 54.034 54.000 0.265 0.000 0.897 206 D CB 0.938 41.891 40.800 0.256 0.000 1.200 206 D HN 0.613 nan 8.370 nan 0.000 0.429 207 I N -2.943 117.736 120.570 0.183 0.000 3.195 207 I HA 0.421 4.592 4.170 0.002 0.000 0.313 207 I C -0.299 175.920 176.117 0.169 0.000 1.237 207 I CA -1.342 60.049 61.300 0.153 0.000 0.963 207 I CB 1.969 40.044 38.000 0.124 0.000 1.278 207 I HN 0.286 nan 8.210 nan 0.000 0.460 208 S N 0.858 116.647 115.700 0.147 0.000 2.537 208 S HA 0.096 4.567 4.470 0.002 0.000 0.286 208 S C 0.941 175.652 174.600 0.186 0.000 1.299 208 S CA -0.467 57.811 58.200 0.130 0.000 1.067 208 S CB 0.427 63.693 63.200 0.110 0.000 0.864 208 S HN 0.711 nan 8.310 nan 0.000 0.494 209 c N 4.224 122.878 118.600 0.090 0.000 2.437 209 c HA 0.009 4.580 4.570 0.002 0.000 0.283 209 c C 2.448 176.605 174.090 0.111 0.000 1.424 209 c CA 0.152 56.491 56.329 0.017 0.000 1.782 209 c CB -1.515 40.947 42.510 -0.080 0.000 1.833 209 c HN 0.880 nan 8.230 nan 0.000 0.532 210 Q N 0.805 120.686 119.800 0.134 0.000 2.311 210 Q HA 0.051 4.392 4.340 0.002 0.000 0.203 210 Q C 1.075 177.187 176.000 0.187 0.000 0.954 210 Q CA 0.747 56.628 55.803 0.130 0.000 0.885 210 Q CB 0.034 28.825 28.738 0.088 0.000 0.963 210 Q HN 0.525 nan 8.270 nan 0.000 0.471 211 K N 1.279 121.832 120.400 0.254 0.000 2.336 211 K HA 0.063 4.384 4.320 0.002 0.000 0.262 211 K C -0.314 176.477 176.600 0.318 0.000 0.992 211 K CA 0.256 56.682 56.287 0.232 0.000 0.927 211 K CB 0.324 32.929 32.500 0.175 0.000 0.956 211 K HN 0.026 nan 8.250 nan 0.000 0.495 212 K N 2.652 123.156 120.400 0.173 0.000 2.281 212 K HA 0.219 4.540 4.320 0.002 0.000 0.272 212 K C -0.118 176.505 176.600 0.037 0.000 1.048 212 K CA -0.544 55.844 56.287 0.169 0.000 0.898 212 K CB 0.964 33.525 32.500 0.102 0.000 1.128 212 K HN 0.213 nan 8.250 nan 0.000 0.460 213 K N 1.331 121.734 120.400 0.005 0.000 2.400 213 K HA 0.329 4.650 4.320 0.002 0.000 0.246 213 K C -0.340 176.244 176.600 -0.026 0.000 0.995 213 K CA -0.837 55.307 56.287 -0.239 0.000 0.840 213 K CB 1.735 33.675 32.500 -0.933 0.000 1.293 213 K HN 0.399 nan 8.250 nan 0.000 0.445 214 T N 1.427 115.956 114.554 -0.042 0.000 2.934 214 T HA 0.142 4.493 4.350 0.002 0.000 0.306 214 T C 0.139 174.878 174.700 0.064 0.000 1.042 214 T CA -0.012 62.104 62.100 0.026 0.000 1.145 214 T CB 0.279 69.161 68.868 0.024 0.000 0.982 214 T HN 0.532 nan 8.240 nan 0.000 0.544 215 A N 3.707 126.567 122.820 0.067 0.000 2.279 215 A HA 0.566 4.887 4.320 0.002 0.000 0.306 215 A C -0.236 177.360 177.584 0.019 0.000 1.300 215 A CA -0.576 51.500 52.037 0.065 0.000 0.925 215 A CB 0.184 19.212 19.000 0.048 0.000 1.152 215 A HN 0.685 nan 8.150 nan 0.000 0.544 216 V N 2.855 122.783 119.914 0.024 0.000 2.483 216 V HA 0.328 4.449 4.120 0.002 0.000 0.297 216 V C -0.213 175.885 176.094 0.007 0.000 1.027 216 V CA -0.624 61.684 62.300 0.014 0.000 0.855 216 V CB 1.179 33.000 31.823 -0.004 0.000 0.995 216 V HN 1.003 nan 8.190 nan 0.000 0.424 217 c N 3.904 122.500 118.600 -0.008 0.000 2.397 217 c HA 0.772 5.343 4.570 0.002 0.000 0.343 217 c C 0.167 174.093 174.090 -0.273 0.000 1.188 217 c CA -0.774 55.440 56.329 -0.192 0.000 1.992 217 c CB 1.175 43.501 42.510 -0.307 0.000 2.358 217 c HN 1.017 nan 8.230 nan 0.000 0.518 218 E N 0.689 120.587 120.200 -0.504 0.000 2.227 218 E HA 0.751 5.102 4.350 0.002 0.000 0.268 218 E C -1.775 174.202 176.600 -1.040 0.000 0.907 218 E CA -0.384 55.682 56.400 -0.556 0.000 0.786 218 E CB 1.226 30.819 29.700 -0.178 0.000 1.191 218 E HN 0.496 nan 8.360 nan 0.000 0.411 219 F N 0.957 120.535 119.950 -0.620 0.000 2.546 219 F HA 0.418 4.946 4.527 0.001 0.000 0.320 219 F C -2.172 173.479 175.800 -0.249 0.000 1.076 219 F CA -2.640 55.093 58.000 -0.445 0.000 0.928 219 F CB 1.676 40.294 39.000 -0.636 0.000 1.189 219 F HN 0.334 nan 8.300 nan 0.000 0.465 220 P HA 0.011 nan 4.420 nan 0.000 0.266 220 P C -0.572 176.793 177.300 0.109 0.000 1.180 220 P CA 0.164 63.295 63.100 0.051 0.000 0.765 220 P CB 0.418 32.159 31.700 0.068 0.000 0.806 221 A N 0.000 122.853 122.820 0.055 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.073 52.037 0.061 0.000 0.836 221 A CB 0.000 19.014 19.000 0.024 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486