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_3 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 1.100 121.669 120.570 -0.002 0.000 2.087 74 I HA -0.340 3.830 4.170 0.000 0.000 0.240 74 I C 2.339 178.455 176.117 -0.002 0.000 1.054 74 I CA 2.421 63.720 61.300 -0.001 0.000 1.311 74 I CB -0.322 37.678 38.000 -0.001 0.000 1.024 74 I HN 0.532 nan 8.210 nan 0.000 0.402 75 E N 0.044 120.243 120.200 -0.002 0.000 2.150 75 E HA -0.140 4.210 4.350 0.000 0.000 0.193 75 E C 2.129 178.728 176.600 -0.002 0.000 0.985 75 E CA 0.890 57.289 56.400 -0.002 0.000 0.814 75 E CB -0.146 29.553 29.700 -0.002 0.000 0.752 75 E HN 0.298 nan 8.360 nan 0.000 0.466 76 V N 1.064 120.977 119.914 -0.002 0.000 2.323 76 V HA -0.228 3.892 4.120 0.000 0.000 0.244 76 V C 2.020 178.113 176.094 -0.002 0.000 1.041 76 V CA 1.632 63.931 62.300 -0.002 0.000 1.025 76 V CB -0.294 31.528 31.823 -0.002 0.000 0.656 76 V HN 0.185 nan 8.190 nan 0.000 0.451 77 K N -0.507 119.892 120.400 -0.002 0.000 2.057 77 K HA -0.163 4.158 4.320 0.000 0.000 0.207 77 K C 2.096 178.695 176.600 -0.002 0.000 1.049 77 K CA 1.240 57.525 56.287 -0.002 0.000 0.931 77 K CB -0.324 32.175 32.500 -0.002 0.000 0.714 77 K HN 0.221 nan 8.250 nan 0.000 0.440 78 L N 0.955 122.177 121.223 -0.002 0.000 2.046 78 L HA -0.126 4.214 4.340 0.000 0.000 0.208 78 L C 2.183 179.052 176.870 -0.002 0.000 1.077 78 L CA 1.637 56.476 54.840 -0.002 0.000 0.747 78 L CB -0.571 41.487 42.059 -0.002 0.000 0.896 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 A N -0.667 122.152 122.820 -0.002 0.000 1.898 79 A HA -0.250 4.070 4.320 0.000 0.000 0.216 79 A C 2.172 179.754 177.584 -0.003 0.000 1.181 79 A CA 1.737 53.773 52.037 -0.003 0.000 0.620 79 A CB -0.910 18.088 19.000 -0.002 0.000 0.819 79 A HN 0.584 nan 8.150 nan 0.000 0.442 80 N N -0.495 118.203 118.700 -0.003 0.000 2.166 80 N HA -0.137 4.604 4.740 0.000 0.000 0.186 80 N C 1.728 177.236 175.510 -0.003 0.000 1.019 80 N CA 2.006 55.054 53.050 -0.003 0.000 0.856 80 N CB -0.365 38.120 38.487 -0.003 0.000 0.993 80 N HN 0.498 nan 8.380 nan 0.000 0.426 81 M N 0.097 119.695 119.600 -0.003 0.000 2.149 81 M HA -0.162 4.318 4.480 0.000 0.000 0.261 81 M C 2.129 178.427 176.300 -0.003 0.000 1.064 81 M CA 1.456 56.754 55.300 -0.003 0.000 1.102 81 M CB -0.280 32.318 32.600 -0.003 0.000 1.369 81 M HN 0.333 nan 8.290 nan 0.000 0.408 82 E N 0.377 120.575 120.200 -0.003 0.000 2.077 82 E HA -0.204 4.146 4.350 0.000 0.000 0.193 82 E C 1.936 178.534 176.600 -0.004 0.000 0.989 82 E CA 1.374 57.772 56.400 -0.003 0.000 0.800 82 E CB 0.022 29.721 29.700 -0.003 0.000 0.746 82 E HN 0.499 nan 8.360 nan 0.000 0.452 83 A N 1.233 124.051 122.820 -0.004 0.000 1.933 83 A HA -0.187 4.133 4.320 0.000 0.000 0.218 83 A C 1.975 179.556 177.584 -0.005 0.000 1.175 83 A CA 1.373 53.407 52.037 -0.005 0.000 0.628 83 A CB -0.382 18.615 19.000 -0.005 0.000 0.814 83 A HN 0.232 nan 8.150 nan 0.000 0.444 84 E N -0.006 120.191 120.200 -0.005 0.000 2.072 84 E HA -0.138 4.212 4.350 0.000 0.000 0.191 84 E C 2.008 178.605 176.600 -0.005 0.000 0.985 84 E CA 1.134 57.531 56.400 -0.005 0.000 0.801 84 E CB -0.374 29.323 29.700 -0.004 0.000 0.750 84 E HN 0.738 nan 8.360 nan 0.000 0.452 85 I N 1.721 122.289 120.570 -0.005 0.000 2.252 85 I HA -0.251 3.919 4.170 0.000 0.000 0.245 85 I C 1.994 178.108 176.117 -0.005 0.000 1.102 85 I CA 0.792 62.089 61.300 -0.005 0.000 1.385 85 I CB -0.311 37.687 38.000 -0.004 0.000 1.064 85 I HN 0.014 nan 8.210 nan 0.000 0.414 86 N N 0.433 119.130 118.700 -0.005 0.000 2.166 86 N HA -0.129 4.611 4.740 0.000 0.000 0.186 86 N C 1.854 177.360 175.510 -0.007 0.000 1.019 86 N CA 1.654 54.701 53.050 -0.006 0.000 0.856 86 N CB -0.559 37.924 38.487 -0.005 0.000 0.993 86 N HN 0.292 nan 8.380 nan 0.000 0.426 87 T N 1.718 116.268 114.554 -0.007 0.000 2.746 87 T HA -0.000 4.350 4.350 0.000 0.000 0.267 87 T C 2.124 176.819 174.700 -0.009 0.000 1.039 87 T CA 0.601 62.696 62.100 -0.008 0.000 1.142 87 T CB -0.215 68.648 68.868 -0.008 0.000 0.866 87 T HN 0.139 nan 8.240 nan 0.000 0.444 88 L N 0.382 121.600 121.223 -0.008 0.000 2.083 88 L HA -0.095 4.245 4.340 0.000 0.000 0.209 88 L C 2.632 179.497 176.870 -0.009 0.000 1.083 88 L CA 1.329 56.164 54.840 -0.008 0.000 0.752 88 L CB -0.379 41.676 42.059 -0.007 0.000 0.899 88 L HN 0.229 nan 8.230 nan 0.000 0.433 89 K N -0.604 119.791 120.400 -0.008 0.000 2.057 89 K HA -0.119 4.201 4.320 0.000 0.000 0.207 89 K C 2.257 178.851 176.600 -0.009 0.000 1.049 89 K CA 1.585 57.867 56.287 -0.007 0.000 0.931 89 K CB -0.126 32.370 32.500 -0.006 0.000 0.714 89 K HN 0.183 nan 8.250 nan 0.000 0.440 90 S N 1.212 116.906 115.700 -0.010 0.000 2.368 90 S HA -0.098 4.372 4.470 0.000 0.000 0.224 90 S C 1.718 176.309 174.600 -0.014 0.000 1.029 90 S CA 1.158 59.350 58.200 -0.013 0.000 0.988 90 S CB -0.053 63.139 63.200 -0.013 0.000 0.838 90 S HN 0.271 nan 8.310 nan 0.000 0.462 91 K N 0.693 121.085 120.400 -0.013 0.000 2.026 91 K HA -0.042 4.278 4.320 0.000 0.000 0.208 91 K C 2.088 178.680 176.600 -0.013 0.000 1.048 91 K CA 0.993 57.272 56.287 -0.014 0.000 0.929 91 K CB -0.395 32.098 32.500 -0.012 0.000 0.713 91 K HN 0.172 nan 8.250 nan 0.000 0.439 92 L N 2.169 123.384 121.223 -0.013 0.000 2.093 92 L HA -0.143 4.197 4.340 0.000 0.000 0.208 92 L C 1.797 178.659 176.870 -0.013 0.000 1.085 92 L CA 1.735 56.566 54.840 -0.013 0.000 0.755 92 L CB -0.350 41.701 42.059 -0.013 0.000 0.904 92 L HN 0.149 nan 8.230 nan 0.000 0.435 93 E N -0.814 119.379 120.200 -0.012 0.000 2.058 93 E HA -0.270 4.080 4.350 0.000 0.000 0.194 93 E C 2.112 178.702 176.600 -0.016 0.000 0.997 93 E CA 1.464 57.857 56.400 -0.012 0.000 0.801 93 E CB -0.340 29.352 29.700 -0.012 0.000 0.746 93 E HN 0.402 nan 8.360 nan 0.000 0.450 94 L N 0.951 122.162 121.223 -0.020 0.000 2.046 94 L HA -0.160 4.180 4.340 0.000 0.000 0.208 94 L C 2.236 179.097 176.870 -0.016 0.000 1.077 94 L CA 1.920 56.744 54.840 -0.026 0.000 0.747 94 L CB -0.710 41.333 42.059 -0.028 0.000 0.896 94 L HN 0.032 nan 8.230 nan 0.000 0.432 95 T N -0.312 114.237 114.554 -0.008 0.000 2.720 95 T HA -0.180 4.170 4.350 0.000 0.000 0.268 95 T C 1.701 176.414 174.700 0.021 0.000 1.037 95 T CA 1.976 64.079 62.100 0.005 0.000 1.144 95 T CB -0.507 68.358 68.868 -0.005 0.000 0.864 95 T HN 0.512 nan 8.240 nan 0.000 0.444 96 N N 0.355 119.058 118.700 0.006 0.000 2.142 96 N HA -0.040 4.700 4.740 0.000 0.000 0.186 96 N C 2.015 177.537 175.510 0.019 0.000 1.023 96 N CA 0.813 53.872 53.050 0.014 0.000 0.852 96 N CB 0.015 38.500 38.487 -0.004 0.000 0.998 96 N HN 0.340 nan 8.380 nan 0.000 0.424 97 K N 0.601 120.997 120.400 -0.007 0.000 2.026 97 K HA -0.126 4.194 4.320 0.000 0.000 0.208 97 K C 1.956 178.549 176.600 -0.011 0.000 1.048 97 K CA 0.797 57.065 56.287 -0.031 0.000 0.929 97 K CB -0.255 32.212 32.500 -0.053 0.000 0.713 97 K HN 0.089 nan 8.250 nan 0.000 0.439 98 L N 0.841 122.068 121.223 0.007 0.000 2.046 98 L HA -0.206 4.135 4.340 0.000 0.000 0.208 98 L C 2.314 179.238 176.870 0.091 0.000 1.077 98 L CA 1.964 56.833 54.840 0.047 0.000 0.747 98 L CB -0.664 41.414 42.059 0.033 0.000 0.896 98 L HN 0.238 nan 8.230 nan 0.000 0.432 99 H N -0.702 118.362 119.070 -0.010 0.000 2.353 99 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 99 H C 2.064 177.340 175.328 -0.086 0.000 1.090 99 H CA 1.733 57.764 56.048 -0.028 0.000 1.327 99 H CB -0.056 29.685 29.762 -0.035 0.000 1.383 99 H HN 0.413 nan 8.280 nan 0.000 0.508 100 A N 0.163 122.878 122.820 -0.174 0.000 1.902 100 A HA -0.157 4.164 4.320 0.000 0.000 0.217 100 A C 2.335 179.657 177.584 -0.436 0.000 1.181 100 A CA 1.476 53.202 52.037 -0.518 0.000 0.623 100 A CB -1.259 17.397 19.000 -0.573 0.000 0.818 100 A HN 0.583 nan 8.150 nan 0.000 0.443 101 F N 1.508 121.254 119.950 -0.339 0.000 2.102 101 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 101 F C 2.517 178.187 175.800 -0.217 0.000 1.105 101 F CA 1.925 59.779 58.000 -0.243 0.000 1.239 101 F CB -0.476 38.428 39.000 -0.160 0.000 0.991 101 F HN 0.193 nan 8.300 nan 0.000 0.474 102 S N 0.098 115.681 115.700 -0.194 0.000 2.400 102 S HA -0.169 4.301 4.470 0.000 0.000 0.232 102 S C 1.692 176.101 174.600 -0.318 0.000 1.025 102 S CA 1.351 59.395 58.200 -0.260 0.000 0.993 102 S CB -0.278 62.828 63.200 -0.157 0.000 0.808 102 S HN 0.309 nan 8.310 nan 0.000 0.478 103 M N 0.177 119.557 119.600 -0.367 0.000 2.494 103 M HA 0.234 4.714 4.480 0.000 0.000 0.232 103 M C 1.485 177.671 176.300 -0.189 0.000 1.137 103 M CA 0.353 55.500 55.300 -0.255 0.000 1.012 103 M CB -0.876 31.584 32.600 -0.234 0.000 1.567 103 M HN 0.445 nan 8.290 nan 0.000 0.486 104 G N 1.298 109.924 108.800 -0.290 0.000 2.132 104 G HA2 -0.250 3.711 3.960 0.000 0.000 0.234 104 G HA3 -0.250 3.711 3.960 0.000 0.000 0.234 104 G C 0.240 175.021 174.900 -0.199 0.000 0.989 104 G CA 0.036 44.996 45.100 -0.235 0.000 0.676 104 G HN 0.463 nan 8.290 nan 0.000 0.522 105 K N 0.878 121.088 120.400 -0.316 0.000 2.416 105 K HA 0.255 4.575 4.320 0.000 0.000 0.283 105 K C 0.341 176.857 176.600 -0.140 0.000 1.037 105 K CA -0.061 56.041 56.287 -0.308 0.000 0.995 105 K CB 0.244 32.328 32.500 -0.695 0.000 0.938 105 K HN 0.055 nan 8.250 nan 0.000 0.475 106 K N 2.065 122.428 120.400 -0.061 0.000 2.118 106 K HA 0.103 4.423 4.320 0.000 0.000 0.267 106 K C -0.130 176.469 176.600 -0.003 0.000 0.991 106 K CA -0.430 55.849 56.287 -0.015 0.000 0.916 106 K CB 1.498 34.000 32.500 0.004 0.000 1.041 106 K HN 0.758 nan 8.250 nan 0.000 0.455 107 S N -0.197 115.511 115.700 0.014 0.000 2.537 107 S HA 0.246 4.717 4.470 0.000 0.000 0.286 107 S C 1.177 175.783 174.600 0.009 0.000 1.299 107 S CA 0.211 58.417 58.200 0.010 0.000 1.067 107 S CB 0.271 63.479 63.200 0.013 0.000 0.864 107 S HN 0.886 nan 8.310 nan 0.000 0.494 108 G N 1.673 110.478 108.800 0.008 0.000 2.189 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 108 G C -0.037 174.872 174.900 0.015 0.000 0.975 108 G CA 0.433 45.540 45.100 0.011 0.000 0.644 108 G HN 0.723 nan 8.290 nan 0.000 0.537 109 K N 0.581 120.990 120.400 0.016 0.000 2.203 109 K HA 0.517 4.837 4.320 0.000 0.000 0.251 109 K C 0.508 177.114 176.600 0.009 0.000 0.944 109 K CA -0.731 55.566 56.287 0.017 0.000 0.829 109 K CB 1.524 34.040 32.500 0.027 0.000 1.125 109 K HN 0.314 nan 8.250 nan 0.000 0.430 110 K N 1.245 121.617 120.400 -0.047 0.000 2.258 110 K HA 0.239 4.559 4.320 0.000 0.000 0.264 110 K C 0.036 176.479 176.600 -0.262 0.000 1.007 110 K CA -0.247 55.949 56.287 -0.151 0.000 0.941 110 K CB 0.218 32.525 32.500 -0.322 0.000 0.966 110 K HN 0.466 nan 8.250 nan 0.000 0.480 111 F N 0.020 119.693 119.950 -0.463 0.000 2.520 111 F HA 0.563 5.090 4.527 0.000 0.000 0.322 111 F C -1.312 174.210 175.800 -0.462 0.000 1.103 111 F CA -1.539 56.207 58.000 -0.422 0.000 0.926 111 F CB 0.659 39.580 39.000 -0.132 0.000 1.154 111 F HN 0.175 nan 8.300 nan 0.000 0.453 112 F N 3.082 123.081 119.950 0.083 0.000 2.421 112 F HA 0.751 5.278 4.527 0.000 0.000 0.337 112 F C -0.312 175.509 175.800 0.036 0.000 1.105 112 F CA -1.246 56.743 58.000 -0.020 0.000 1.049 112 F CB 1.854 40.855 39.000 0.002 0.000 1.139 112 F HN 0.424 nan 8.300 nan 0.000 0.479 113 V N 1.168 121.181 119.914 0.164 0.000 2.876 113 V HA 0.761 4.882 4.120 0.000 0.000 0.312 113 V C -0.472 175.661 176.094 0.065 0.000 1.085 113 V CA -0.686 61.698 62.300 0.140 0.000 0.945 113 V CB 2.257 34.192 31.823 0.187 0.000 1.017 113 V HN 0.826 nan 8.190 nan 0.000 0.428 114 T N 1.174 115.708 114.554 -0.034 0.000 2.923 114 T HA 0.360 4.710 4.350 0.000 0.000 0.311 114 T C 0.106 174.680 174.700 -0.210 0.000 1.183 114 T CA -0.401 61.611 62.100 -0.145 0.000 1.020 114 T CB 1.510 70.212 68.868 -0.277 0.000 1.165 114 T HN 0.861 nan 8.240 nan 0.000 0.482 115 N N 2.016 120.649 118.700 -0.112 0.000 2.280 115 N HA 0.091 4.831 4.740 0.000 0.000 0.192 115 N C 0.368 175.901 175.510 0.039 0.000 1.109 115 N CA 0.226 53.263 53.050 -0.022 0.000 0.855 115 N CB -0.656 37.851 38.487 0.034 0.000 0.974 115 N HN 0.966 nan 8.380 nan 0.000 0.482 116 H N -1.287 117.813 119.070 0.049 0.000 2.992 116 H HA -0.169 4.387 4.556 0.000 0.000 0.266 116 H C -0.626 174.723 175.328 0.034 0.000 1.200 116 H CA 1.139 57.209 56.048 0.037 0.000 1.135 116 H CB -1.542 28.239 29.762 0.031 0.000 1.282 116 H HN 0.545 nan 8.280 nan 0.000 0.351 117 E N 1.366 121.630 120.200 0.105 0.000 2.249 117 E HA 0.316 4.666 4.350 0.000 0.000 0.280 117 E C -0.154 176.494 176.600 0.079 0.000 1.016 117 E CA -0.778 55.673 56.400 0.085 0.000 0.830 117 E CB 0.840 30.578 29.700 0.065 0.000 1.081 117 E HN 0.252 nan 8.360 nan 0.000 0.395 118 R N 4.608 125.153 120.500 0.075 0.000 2.297 118 R HA 0.437 4.777 4.340 0.000 0.000 0.308 118 R C -0.004 176.355 176.300 0.098 0.000 1.029 118 R CA -0.120 56.027 56.100 0.079 0.000 0.929 118 R CB 1.030 31.362 30.300 0.054 0.000 1.046 118 R HN 0.585 nan 8.270 nan 0.000 0.461 119 M N 0.496 120.187 119.600 0.151 0.000 2.773 119 M HA 0.548 5.028 4.480 0.000 0.000 0.270 119 M C -2.984 173.479 176.300 0.270 0.000 1.238 119 M CA -2.568 52.824 55.300 0.153 0.000 0.832 119 M CB 2.334 34.990 32.600 0.095 0.000 1.672 119 M HN 0.129 nan 8.290 nan 0.000 0.480 120 P HA 0.165 nan 4.420 nan 0.000 0.272 120 P C 0.000 177.299 177.300 -0.002 0.000 1.230 120 P CA -0.294 62.923 63.100 0.196 0.000 0.788 120 P CB 0.347 32.105 31.700 0.097 0.000 0.949 121 F N 2.042 121.662 119.950 -0.550 0.000 2.120 121 F HA -0.268 4.259 4.527 0.000 0.000 0.300 121 F C 2.296 177.878 175.800 -0.363 0.000 1.095 121 F CA 2.601 60.082 58.000 -0.866 0.000 1.249 121 F CB -0.946 37.419 39.000 -1.058 0.000 0.995 121 F HN 0.310 nan 8.300 nan 0.000 0.480 122 S N -0.226 115.329 115.700 -0.241 0.000 2.383 122 S HA -0.220 4.251 4.470 0.000 0.000 0.229 122 S C 2.072 176.530 174.600 -0.237 0.000 1.030 122 S CA 1.145 59.205 58.200 -0.233 0.000 1.002 122 S CB -0.543 62.605 63.200 -0.085 0.000 0.829 122 S HN 0.325 nan 8.310 nan 0.000 0.467 123 K N 1.052 121.352 120.400 -0.167 0.000 2.103 123 K HA 0.141 4.461 4.320 0.000 0.000 0.204 123 K C 2.295 178.805 176.600 -0.149 0.000 1.052 123 K CA 1.057 57.276 56.287 -0.113 0.000 0.945 123 K CB -1.027 31.449 32.500 -0.040 0.000 0.722 123 K HN 0.401 nan 8.250 nan 0.000 0.443 124 V N 1.877 121.665 119.914 -0.209 0.000 2.295 124 V HA -0.244 3.876 4.120 0.000 0.000 0.246 124 V C 2.308 178.225 176.094 -0.295 0.000 1.049 124 V CA 1.711 63.889 62.300 -0.204 0.000 1.024 124 V CB -0.387 31.323 31.823 -0.188 0.000 0.648 124 V HN 0.319 nan 8.190 nan 0.000 0.447 125 K N 0.186 120.292 120.400 -0.491 0.000 2.063 125 K HA -0.162 4.158 4.320 0.000 0.000 0.208 125 K C 2.308 178.765 176.600 -0.239 0.000 1.048 125 K CA 1.564 57.598 56.287 -0.422 0.000 0.928 125 K CB -0.442 31.745 32.500 -0.522 0.000 0.713 125 K HN 0.481 nan 8.250 nan 0.000 0.442 126 A N 1.222 123.922 122.820 -0.199 0.000 1.902 126 A HA -0.148 4.172 4.320 0.000 0.000 0.217 126 A C 2.057 179.586 177.584 -0.092 0.000 1.181 126 A CA 1.107 53.071 52.037 -0.122 0.000 0.623 126 A CB -0.431 18.511 19.000 -0.097 0.000 0.818 126 A HN 0.209 nan 8.150 nan 0.000 0.443 127 L N -0.201 120.967 121.223 -0.093 0.000 2.027 127 L HA -0.112 4.228 4.340 0.000 0.000 0.206 127 L C 2.468 179.305 176.870 -0.054 0.000 1.074 127 L CA 2.031 56.837 54.840 -0.056 0.000 0.745 127 L CB -1.023 41.012 42.059 -0.040 0.000 0.898 127 L HN 0.473 nan 8.230 nan 0.000 0.433 128 c N -1.086 117.456 118.600 -0.097 0.000 2.425 128 c HA -0.105 4.465 4.570 0.000 0.000 0.277 128 c C 2.883 176.908 174.090 -0.108 0.000 1.280 128 c CA 1.080 57.335 56.329 -0.124 0.000 1.744 128 c CB -1.192 41.202 42.510 -0.192 0.000 1.989 128 c HN 0.604 nan 8.230 nan 0.000 0.491 129 S N 0.156 115.797 115.700 -0.100 0.000 2.382 129 S HA -0.208 4.262 4.470 0.000 0.000 0.228 129 S C 1.820 176.401 174.600 -0.031 0.000 1.027 129 S CA 1.377 59.535 58.200 -0.071 0.000 0.991 129 S CB -0.390 62.766 63.200 -0.073 0.000 0.823 129 S HN 0.743 nan 8.310 nan 0.000 0.469 130 E N 0.641 120.826 120.200 -0.024 0.000 2.204 130 E HA -0.027 4.323 4.350 0.000 0.000 0.194 130 E C 1.243 177.861 176.600 0.031 0.000 0.989 130 E CA 0.634 57.033 56.400 -0.001 0.000 0.824 130 E CB -0.006 29.690 29.700 -0.007 0.000 0.756 130 E HN 0.437 nan 8.360 nan 0.000 0.477 131 L N 0.238 121.498 121.223 0.060 0.000 2.592 131 L HA 0.177 4.517 4.340 0.000 0.000 0.227 131 L C 0.081 177.094 176.870 0.237 0.000 1.127 131 L CA -0.228 54.706 54.840 0.156 0.000 0.884 131 L CB 0.239 42.455 42.059 0.262 0.000 1.065 131 L HN 0.040 nan 8.230 nan 0.000 0.457 132 R N 0.077 120.644 120.500 0.112 0.000 3.531 132 R HA -0.134 4.206 4.340 0.000 0.000 0.280 132 R C 0.178 176.523 176.300 0.075 0.000 1.130 132 R CA 0.746 56.904 56.100 0.097 0.000 0.757 132 R CB -2.608 27.764 30.300 0.120 0.000 1.218 132 R HN 0.494 nan 8.270 nan 0.000 0.454 133 G N -1.150 107.561 108.800 -0.148 0.000 3.211 133 G HA2 0.773 4.733 3.960 0.000 0.000 0.262 133 G HA3 0.773 4.733 3.960 0.000 0.000 0.262 133 G C -0.401 174.265 174.900 -0.391 0.000 1.352 133 G CA 0.315 45.042 45.100 -0.621 0.000 1.004 133 G HN 0.220 nan 8.290 nan 0.000 0.559 134 T N -3.091 111.204 114.554 -0.432 0.000 2.883 134 T HA 0.584 4.934 4.350 0.000 0.000 0.296 134 T C -0.532 174.044 174.700 -0.205 0.000 1.117 134 T CA -0.626 61.332 62.100 -0.237 0.000 1.006 134 T CB 1.486 70.261 68.868 -0.154 0.000 1.191 134 T HN 0.511 nan 8.240 nan 0.000 0.508 135 V N 1.919 121.759 119.914 -0.124 0.000 2.585 135 V HA 0.452 4.572 4.120 0.000 0.000 0.296 135 V C 1.362 177.450 176.094 -0.009 0.000 1.035 135 V CA -0.393 61.867 62.300 -0.066 0.000 1.084 135 V CB 0.022 31.829 31.823 -0.027 0.000 0.953 135 V HN 1.267 nan 8.190 nan 0.000 0.483 136 A N 6.948 129.771 122.820 0.006 0.000 2.580 136 A HA 0.277 4.597 4.320 0.000 0.000 0.244 136 A C -0.158 177.411 177.584 -0.025 0.000 1.045 136 A CA 0.554 52.606 52.037 0.026 0.000 0.761 136 A CB -0.452 18.502 19.000 -0.077 0.000 0.962 136 A HN 0.744 nan 8.150 nan 0.000 0.512 137 I N 5.393 125.980 120.570 0.027 0.000 2.468 137 I HA 0.302 4.472 4.170 0.000 0.000 0.285 137 I C -2.306 173.838 176.117 0.045 0.000 1.039 137 I CA -2.054 59.260 61.300 0.024 0.000 1.074 137 I CB 2.700 40.732 38.000 0.053 0.000 1.228 137 I HN 0.475 nan 8.210 nan 0.000 0.436 138 P HA 0.272 nan 4.420 nan 0.000 0.287 138 P C -0.219 177.228 177.300 0.245 0.000 1.307 138 P CA -0.544 62.633 63.100 0.129 0.000 0.777 138 P CB 1.240 33.084 31.700 0.240 0.000 0.883 139 R N 2.525 123.064 120.500 0.065 0.000 2.300 139 R HA 0.130 4.471 4.340 0.000 0.000 0.199 139 R C 0.493 176.621 176.300 -0.286 0.000 0.920 139 R CA 0.419 56.537 56.100 0.029 0.000 1.046 139 R CB -0.426 29.874 30.300 -0.001 0.000 0.984 139 R HN 0.668 nan 8.270 nan 0.000 0.493 140 N N -3.047 115.256 118.700 -0.663 0.000 3.179 140 N HA 0.196 4.936 4.740 0.000 0.000 0.250 140 N C 0.100 175.050 175.510 -0.935 0.000 1.507 140 N CA -0.069 52.342 53.050 -1.065 0.000 0.883 140 N CB 0.147 38.395 38.487 -0.398 0.000 1.435 140 N HN -0.215 nan 8.380 nan 0.000 0.532 141 A N -0.335 122.138 122.820 -0.578 0.000 1.940 141 A HA -0.208 4.112 4.320 0.000 0.000 0.219 141 A C 1.777 179.313 177.584 -0.079 0.000 1.176 141 A CA 2.032 53.978 52.037 -0.151 0.000 0.631 141 A CB -1.059 17.930 19.000 -0.018 0.000 0.814 141 A HN 0.830 nan 8.150 nan 0.000 0.446 142 E N 0.004 120.150 120.200 -0.089 0.000 2.023 142 E HA -0.246 4.104 4.350 0.000 0.000 0.196 142 E C 1.873 178.479 176.600 0.010 0.000 1.003 142 E CA 1.561 57.948 56.400 -0.023 0.000 0.809 142 E CB -0.206 29.485 29.700 -0.015 0.000 0.755 142 E HN 0.750 nan 8.360 nan 0.000 0.449 143 E N 0.025 120.224 120.200 -0.001 0.000 2.204 143 E HA -0.176 4.174 4.350 0.000 0.000 0.194 143 E C 1.919 178.482 176.600 -0.062 0.000 0.989 143 E CA 0.905 57.341 56.400 0.060 0.000 0.824 143 E CB -0.146 29.621 29.700 0.112 0.000 0.756 143 E HN 0.243 nan 8.360 nan 0.000 0.477 144 N N 1.244 119.929 118.700 -0.025 0.000 2.142 144 N HA -0.176 4.564 4.740 0.000 0.000 0.186 144 N C 1.707 177.224 175.510 0.012 0.000 1.023 144 N CA 1.140 54.222 53.050 0.054 0.000 0.852 144 N CB 0.123 38.746 38.487 0.227 0.000 0.998 144 N HN -0.040 nan 8.380 nan 0.000 0.424 145 K N -0.031 120.380 120.400 0.018 0.000 2.025 145 K HA -0.052 4.268 4.320 0.000 0.000 0.207 145 K C 1.897 178.505 176.600 0.013 0.000 1.049 145 K CA 1.093 57.393 56.287 0.021 0.000 0.933 145 K CB -0.249 32.267 32.500 0.027 0.000 0.714 145 K HN 0.221 nan 8.250 nan 0.000 0.438 146 A N 1.748 124.585 122.820 0.028 0.000 1.873 146 A HA -0.206 4.114 4.320 0.000 0.000 0.218 146 A C 2.119 179.707 177.584 0.007 0.000 1.193 146 A CA 1.840 53.930 52.037 0.089 0.000 0.629 146 A CB -0.730 18.420 19.000 0.250 0.000 0.826 146 A HN 0.359 nan 8.150 nan 0.000 0.447 147 I N -0.727 119.696 120.570 -0.245 0.000 2.226 147 I HA -0.315 3.856 4.170 0.000 0.000 0.245 147 I C 2.837 178.879 176.117 -0.126 0.000 1.100 147 I CA 1.832 62.917 61.300 -0.359 0.000 1.374 147 I CB -0.415 37.251 38.000 -0.558 0.000 1.057 147 I HN 0.554 nan 8.210 nan 0.000 0.413 148 Q N 1.173 120.929 119.800 -0.073 0.000 2.096 148 Q HA -0.265 4.076 4.340 0.000 0.000 0.204 148 Q C 1.995 178.002 176.000 0.012 0.000 0.982 148 Q CA 1.877 57.668 55.803 -0.019 0.000 0.850 148 Q CB 0.021 28.761 28.738 0.004 0.000 0.901 148 Q HN 0.561 nan 8.270 nan 0.000 0.422 149 E N -0.553 119.663 120.200 0.026 0.000 2.072 149 E HA -0.148 4.202 4.350 0.000 0.000 0.191 149 E C 2.114 178.759 176.600 0.074 0.000 0.985 149 E CA 1.327 57.756 56.400 0.049 0.000 0.801 149 E CB 0.099 29.832 29.700 0.056 0.000 0.750 149 E HN 0.175 nan 8.360 nan 0.000 0.452 150 V N 1.448 121.409 119.914 0.079 0.000 2.261 150 V HA -0.282 3.838 4.120 0.000 0.000 0.246 150 V C 2.338 178.493 176.094 0.101 0.000 1.047 150 V CA 1.981 64.341 62.300 0.100 0.000 1.015 150 V CB -0.745 31.150 31.823 0.120 0.000 0.642 150 V HN 0.337 nan 8.190 nan 0.000 0.446 151 A N -1.598 121.257 122.820 0.058 0.000 1.902 151 A HA -0.204 4.116 4.320 0.000 0.000 0.217 151 A C 1.739 179.411 177.584 0.147 0.000 1.181 151 A CA 1.912 53.991 52.037 0.070 0.000 0.623 151 A CB -0.243 18.763 19.000 0.010 0.000 0.818 151 A HN 0.478 nan 8.150 nan 0.000 0.443 152 K N -2.023 118.435 120.400 0.096 0.000 3.572 152 K HA -0.168 4.152 4.320 0.000 0.000 0.306 152 K C 0.335 176.958 176.600 0.037 0.000 1.286 152 K CA 1.658 57.986 56.287 0.069 0.000 1.010 152 K CB -2.319 30.226 32.500 0.076 0.000 1.268 152 K HN 0.686 nan 8.250 nan 0.000 0.438 153 T N -0.724 113.851 114.554 0.036 0.000 2.739 153 T HA 0.334 4.684 4.350 0.000 0.000 0.303 153 T C -1.315 173.376 174.700 -0.016 0.000 1.389 153 T CA 0.174 62.279 62.100 0.008 0.000 1.001 153 T CB 1.442 70.318 68.868 0.012 0.000 1.436 153 T HN 0.170 nan 8.240 nan 0.000 0.500 154 S N 1.339 117.013 115.700 -0.045 0.000 2.544 154 S HA 0.557 5.027 4.470 0.000 0.000 0.290 154 S C 0.149 174.671 174.600 -0.131 0.000 1.276 154 S CA -0.200 57.946 58.200 -0.091 0.000 1.075 154 S CB 0.033 63.166 63.200 -0.111 0.000 0.849 154 S HN 1.131 nan 8.310 nan 0.000 0.494 155 A N 2.800 125.532 122.820 -0.146 0.000 2.469 155 A HA 0.777 5.097 4.320 0.000 0.000 0.299 155 A C -0.653 176.840 177.584 -0.152 0.000 1.098 155 A CA -0.929 51.028 52.037 -0.134 0.000 0.737 155 A CB 0.672 19.642 19.000 -0.051 0.000 1.312 155 A HN 0.667 nan 8.150 nan 0.000 0.414 156 F N 0.436 120.391 119.950 0.008 0.000 2.418 156 F HA 0.490 5.017 4.527 0.000 0.000 0.341 156 F C 0.502 176.294 175.800 -0.014 0.000 1.120 156 F CA 0.232 58.257 58.000 0.042 0.000 1.232 156 F CB 0.716 39.876 39.000 0.267 0.000 1.175 156 F HN 0.322 nan 8.300 nan 0.000 0.569 157 L N 1.099 122.415 121.223 0.155 0.000 2.333 157 L HA 0.490 4.830 4.340 0.000 0.000 0.269 157 L C 0.812 177.763 176.870 0.135 0.000 1.010 157 L CA -1.027 53.794 54.840 -0.031 0.000 0.818 157 L CB 1.677 43.499 42.059 -0.395 0.000 1.306 157 L HN 0.723 nan 8.230 nan 0.000 0.430 158 G N 2.918 111.798 108.800 0.133 0.000 3.284 158 G HA2 0.430 4.390 3.960 0.000 0.000 0.251 158 G HA3 0.430 4.390 3.960 0.000 0.000 0.251 158 G C -0.168 174.856 174.900 0.205 0.000 0.913 158 G CA 0.104 45.352 45.100 0.247 0.000 1.947 158 G HN 0.347 nan 8.290 nan 0.000 0.635 159 I N 0.837 121.459 120.570 0.086 0.000 2.607 159 I HA 0.486 4.656 4.170 0.000 0.000 0.290 159 I C -0.240 175.920 176.117 0.073 0.000 1.129 159 I CA -0.695 60.651 61.300 0.077 0.000 1.042 159 I CB 2.748 40.724 38.000 -0.038 0.000 1.242 159 I HN 0.218 nan 8.210 nan 0.000 0.421 160 T N 0.118 114.745 114.554 0.122 0.000 2.821 160 T HA 0.398 4.748 4.350 0.000 0.000 0.306 160 T C -1.076 173.491 174.700 -0.222 0.000 1.313 160 T CA -0.722 61.380 62.100 0.003 0.000 1.012 160 T CB 2.159 70.931 68.868 -0.160 0.000 1.298 160 T HN 0.642 nan 8.240 nan 0.000 0.502 161 D N -0.394 119.645 120.400 -0.602 0.000 2.788 161 D HA 0.191 4.831 4.640 0.000 0.000 0.289 161 D C 0.672 176.750 176.300 -0.370 0.000 1.340 161 D CA -0.462 53.104 54.000 -0.723 0.000 0.831 161 D CB 0.216 40.172 40.800 -1.406 0.000 1.103 161 D HN 0.746 nan 8.370 nan 0.000 0.476 162 E N 0.017 120.083 120.200 -0.224 0.000 2.106 162 E HA -0.089 4.261 4.350 0.000 0.000 0.192 162 E C 1.823 178.361 176.600 -0.103 0.000 0.984 162 E CA 0.798 57.119 56.400 -0.132 0.000 0.806 162 E CB 0.402 30.058 29.700 -0.074 0.000 0.750 162 E HN 0.152 nan 8.360 nan 0.000 0.458 163 V N 0.633 120.489 119.914 -0.097 0.000 2.307 163 V HA -0.118 4.002 4.120 0.000 0.000 0.245 163 V C 0.980 177.027 176.094 -0.078 0.000 1.045 163 V CA 1.385 63.645 62.300 -0.068 0.000 1.024 163 V CB -0.033 31.762 31.823 -0.048 0.000 0.651 163 V HN 0.148 nan 8.190 nan 0.000 0.449 164 T N 0.098 114.586 114.554 -0.110 0.000 3.050 164 T HA 0.305 4.655 4.350 0.000 0.000 0.310 164 T C -0.722 173.887 174.700 -0.153 0.000 0.978 164 T CA -0.449 61.589 62.100 -0.103 0.000 1.013 164 T CB 1.821 70.644 68.868 -0.076 0.000 1.000 164 T HN 0.277 nan 8.240 nan 0.000 0.447 165 E N 1.836 121.954 120.200 -0.136 0.000 2.558 165 E HA 0.324 4.674 4.350 0.000 0.000 0.255 165 E C 1.415 177.926 176.600 -0.148 0.000 0.968 165 E CA 1.787 58.092 56.400 -0.157 0.000 0.939 165 E CB -0.364 29.275 29.700 -0.102 0.000 0.921 165 E HN 0.942 nan 8.360 nan 0.000 0.477 166 G N 4.196 112.875 108.800 -0.202 0.000 2.258 166 G HA2 -0.244 3.716 3.960 0.000 0.000 0.233 166 G HA3 -0.244 3.716 3.960 0.000 0.000 0.233 166 G C -0.170 174.687 174.900 -0.071 0.000 1.006 166 G CA 0.211 45.252 45.100 -0.099 0.000 0.620 166 G HN 0.518 nan 8.290 nan 0.000 0.511 167 Q N 0.722 120.428 119.800 -0.155 0.000 2.509 167 Q HA 0.546 4.886 4.340 0.000 0.000 0.230 167 Q C -0.442 175.475 176.000 -0.139 0.000 1.089 167 Q CA -0.423 55.336 55.803 -0.073 0.000 0.901 167 Q CB 0.157 28.859 28.738 -0.059 0.000 1.208 167 Q HN 0.373 nan 8.270 nan 0.000 0.529 168 F N 2.636 122.600 119.950 0.023 0.000 2.495 168 F HA 0.231 4.758 4.527 0.000 0.000 0.365 168 F C 0.752 176.527 175.800 -0.043 0.000 1.090 168 F CA 0.474 58.497 58.000 0.038 0.000 1.235 168 F CB 0.563 39.672 39.000 0.182 0.000 1.119 168 F HN 0.227 nan 8.300 nan 0.000 0.562 169 M N 2.914 122.543 119.600 0.049 0.000 2.593 169 M HA 0.322 4.802 4.480 0.000 0.000 0.290 169 M C -1.017 175.251 176.300 -0.052 0.000 1.244 169 M CA -1.032 54.233 55.300 -0.057 0.000 0.857 169 M CB 1.708 34.305 32.600 -0.005 0.000 1.738 169 M HN 0.316 nan 8.290 nan 0.000 0.461 170 Y N 0.217 120.590 120.300 0.122 0.000 2.379 170 Y HA 0.140 4.691 4.550 0.000 0.000 0.337 170 Y C 1.709 177.661 175.900 0.086 0.000 1.238 170 Y CA -0.236 57.924 58.100 0.101 0.000 1.405 170 Y CB 0.218 38.731 38.460 0.088 0.000 1.310 170 Y HN 0.505 nan 8.280 nan 0.000 0.569 171 V N -1.499 118.570 119.914 0.259 0.000 2.913 171 V HA -0.151 3.970 4.120 0.000 0.000 0.260 171 V C 1.190 177.363 176.094 0.133 0.000 1.098 171 V CA 1.836 64.244 62.300 0.179 0.000 1.121 171 V CB -1.412 30.520 31.823 0.182 0.000 0.714 171 V HN 0.928 nan 8.190 nan 0.000 0.487 172 T N -2.062 112.586 114.554 0.158 0.000 3.188 172 T HA 0.528 4.879 4.350 0.000 0.000 0.250 172 T C 0.986 175.764 174.700 0.129 0.000 1.077 172 T CA 0.398 62.558 62.100 0.100 0.000 0.967 172 T CB -0.527 68.366 68.868 0.042 0.000 1.006 172 T HN 1.804 nan 8.240 nan 0.000 0.552 173 G N -0.396 108.510 108.800 0.177 0.000 2.767 173 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 173 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 173 G C 0.073 175.118 174.900 0.242 0.000 1.213 173 G CA -0.587 44.611 45.100 0.163 0.000 0.803 173 G HN 1.965 nan 8.290 nan 0.000 0.603 174 G N 1.052 109.958 108.800 0.178 0.000 2.629 174 G HA2 0.375 4.335 3.960 0.000 0.000 0.686 174 G HA3 0.375 4.335 3.960 0.000 0.000 0.686 174 G C -0.165 174.797 174.900 0.103 0.000 1.232 174 G CA 0.018 45.233 45.100 0.192 0.000 0.803 174 G HN 1.180 nan 8.290 nan 0.000 0.638 175 R N -0.190 120.355 120.500 0.076 0.000 2.641 175 R HA 0.346 4.687 4.340 0.000 0.000 0.269 175 R C 1.084 177.350 176.300 -0.057 0.000 1.074 175 R CA -0.558 55.544 56.100 0.003 0.000 1.133 175 R CB 0.282 30.615 30.300 0.055 0.000 1.029 175 R HN 0.539 nan 8.270 nan 0.000 0.488 176 L N 1.912 123.047 121.223 -0.148 0.000 2.499 176 L HA 0.008 4.348 4.340 0.000 0.000 0.273 176 L C 1.655 178.624 176.870 0.165 0.000 1.195 176 L CA 0.281 55.055 54.840 -0.110 0.000 0.882 176 L CB 0.377 42.442 42.059 0.009 0.000 1.133 176 L HN 0.779 nan 8.230 nan 0.000 0.483 177 T N -0.639 114.132 114.554 0.362 0.000 3.060 177 T HA 0.082 4.432 4.350 0.000 0.000 0.249 177 T C -0.179 174.701 174.700 0.300 0.000 1.079 177 T CA 0.042 62.319 62.100 0.296 0.000 1.013 177 T CB -0.002 69.044 68.868 0.297 0.000 0.975 177 T HN 0.500 nan 8.240 nan 0.000 0.518 178 Y N 1.520 121.917 120.300 0.163 0.000 2.558 178 Y HA 0.526 5.076 4.550 0.000 0.000 0.333 178 Y C -1.632 174.232 175.900 -0.060 0.000 1.125 178 Y CA -1.143 56.986 58.100 0.048 0.000 1.039 178 Y CB 1.603 40.109 38.460 0.077 0.000 1.331 178 Y HN 0.216 nan 8.280 nan 0.000 0.456 179 S N 3.214 118.177 115.700 -1.229 0.000 2.579 179 S HA 0.506 4.976 4.470 0.000 0.000 0.272 179 S C -1.585 171.799 174.600 -2.028 0.000 1.141 179 S CA -0.925 56.229 58.200 -1.744 0.000 0.843 179 S CB 1.899 64.561 63.200 -0.896 0.000 1.122 179 S HN 0.702 nan 8.310 nan 0.000 0.468 180 N N 0.178 117.317 118.700 -2.603 0.000 2.646 180 N HA 0.313 5.054 4.740 0.000 0.000 0.303 180 N C -1.764 173.080 175.510 -1.110 0.000 1.921 180 N CA -0.485 51.627 53.050 -1.563 0.000 0.872 180 N CB 0.137 37.859 38.487 -1.275 0.000 1.327 180 N HN 0.728 nan 8.380 nan 0.000 0.492 181 W N 1.684 122.577 121.300 -0.677 0.000 2.210 181 W HA 0.194 4.854 4.660 0.001 0.000 0.330 181 W C 1.230 177.629 176.519 -0.200 0.000 1.334 181 W CA -0.505 56.656 57.345 -0.307 0.000 1.227 181 W CB 0.665 29.980 29.460 -0.241 0.000 1.178 181 W HN -0.020 nan 8.180 nan 0.000 0.560 182 K N 2.943 123.460 120.400 0.195 0.000 2.219 182 K HA 0.043 4.363 4.320 0.000 0.000 0.258 182 K C 0.384 177.021 176.600 0.061 0.000 1.008 182 K CA -0.588 55.750 56.287 0.085 0.000 0.928 182 K CB 0.454 33.007 32.500 0.088 0.000 0.983 182 K HN 0.341 nan 8.250 nan 0.000 0.484 183 K N 2.267 122.678 120.400 0.017 0.000 2.466 183 K HA -0.155 4.166 4.320 0.000 0.000 0.278 183 K C -0.794 175.796 176.600 -0.016 0.000 1.048 183 K CA 0.891 57.176 56.287 -0.004 0.000 1.088 183 K CB 0.104 32.598 32.500 -0.011 0.000 0.884 183 K HN 0.672 nan 8.250 nan 0.000 0.478 184 D N 1.919 122.296 120.400 -0.039 0.000 3.099 184 D HA -0.138 4.502 4.640 0.000 0.000 0.213 184 D C -0.804 175.440 176.300 -0.094 0.000 1.121 184 D CA 1.089 55.053 54.000 -0.060 0.000 0.951 184 D CB -0.365 40.413 40.800 -0.037 0.000 1.102 184 D HN 0.605 nan 8.370 nan 0.000 0.423 185 E N 0.290 120.417 120.200 -0.120 0.000 2.227 185 E HA 0.444 4.794 4.350 0.000 0.000 0.268 185 E C -2.257 173.957 176.600 -0.642 0.000 0.907 185 E CA -1.563 54.707 56.400 -0.217 0.000 0.786 185 E CB 2.112 31.824 29.700 0.020 0.000 1.191 185 E HN 0.024 nan 8.360 nan 0.000 0.411 186 P HA 0.162 nan 4.420 nan 0.000 0.279 186 P C -0.092 177.033 177.300 -0.291 0.000 1.239 186 P CA -0.271 62.383 63.100 -0.743 0.000 0.789 186 P CB 0.788 31.819 31.700 -1.114 0.000 0.933 187 N N 0.554 119.188 118.700 -0.111 0.000 2.159 187 N HA -0.001 4.739 4.740 0.000 0.000 0.217 187 N C 0.058 175.587 175.510 0.031 0.000 1.223 187 N CA -0.212 52.820 53.050 -0.029 0.000 0.896 187 N CB -0.760 37.731 38.487 0.007 0.000 1.064 187 N HN 0.291 nan 8.380 nan 0.000 0.518 188 D N 0.982 121.418 120.400 0.059 0.000 2.686 188 D HA -0.278 4.362 4.640 0.000 0.000 0.235 188 D C -0.572 175.764 176.300 0.060 0.000 1.160 188 D CA 0.614 54.651 54.000 0.062 0.000 0.645 188 D CB -1.644 39.167 40.800 0.017 0.000 1.039 188 D HN 0.507 nan 8.370 nan 0.000 0.423 189 H N -0.141 118.934 119.070 0.009 0.000 3.094 189 H HA 0.271 4.827 4.556 0.000 0.000 0.320 189 H C 1.640 176.973 175.328 0.008 0.000 1.000 189 H CA 1.937 57.989 56.048 0.006 0.000 1.413 189 H CB 0.132 29.900 29.762 0.009 0.000 1.405 189 H HN 0.542 nan 8.280 nan 0.000 0.586 190 G N 3.480 111.896 108.800 -0.641 0.000 2.622 190 G HA2 -0.420 3.540 3.960 0.000 0.000 0.307 190 G HA3 -0.420 3.540 3.960 0.000 0.000 0.307 190 G C 1.237 176.044 174.900 -0.155 0.000 1.226 190 G CA 1.344 46.203 45.100 -0.401 0.000 0.997 190 G HN 0.857 nan 8.290 nan 0.000 0.551 191 S N 0.705 116.357 115.700 -0.081 0.000 2.500 191 S HA 0.392 4.862 4.470 0.000 0.000 0.239 191 S C 1.520 176.108 174.600 -0.021 0.000 0.989 191 S CA 1.272 59.450 58.200 -0.038 0.000 0.951 191 S CB -0.333 62.859 63.200 -0.014 0.000 0.759 191 S HN 2.710 nan 8.310 nan 0.000 0.523 192 G N 0.007 108.801 108.800 -0.009 0.000 2.453 192 G HA2 0.259 4.219 3.960 0.000 0.000 0.665 192 G HA3 0.259 4.219 3.960 0.000 0.000 0.665 192 G C -1.682 173.246 174.900 0.047 0.000 1.411 192 G CA -1.099 44.007 45.100 0.010 0.000 0.889 192 G HN 0.218 nan 8.290 nan 0.000 0.651 193 E N 0.739 120.977 120.200 0.063 0.000 2.302 193 E HA 0.394 4.745 4.350 0.000 0.000 0.263 193 E C -0.922 175.744 176.600 0.110 0.000 0.897 193 E CA -0.762 55.700 56.400 0.104 0.000 0.809 193 E CB 1.923 31.707 29.700 0.140 0.000 1.270 193 E HN 0.339 nan 8.360 nan 0.000 0.410 194 D N 0.930 121.371 120.400 0.067 0.000 2.433 194 D HA 0.126 4.766 4.640 0.000 0.000 0.211 194 D C -0.009 176.314 176.300 0.037 0.000 1.114 194 D CA 0.190 54.190 54.000 0.001 0.000 0.837 194 D CB 0.489 41.237 40.800 -0.087 0.000 0.984 194 D HN 0.244 nan 8.370 nan 0.000 0.505 195 c N 0.146 118.785 118.600 0.064 0.000 2.505 195 c HA 0.736 5.307 4.570 0.000 0.000 0.358 195 c C 0.090 174.280 174.090 0.166 0.000 1.226 195 c CA -0.624 55.675 56.329 -0.051 0.000 1.900 195 c CB 2.142 44.526 42.510 -0.211 0.000 2.306 195 c HN -0.098 nan 8.230 nan 0.000 0.512 196 V N 1.364 121.328 119.914 0.083 0.000 2.656 196 V HA 0.700 4.820 4.120 0.000 0.000 0.307 196 V C -0.111 175.956 176.094 -0.045 0.000 1.051 196 V CA -0.287 62.029 62.300 0.026 0.000 0.893 196 V CB 2.082 33.790 31.823 -0.191 0.000 0.999 196 V HN 1.044 nan 8.190 nan 0.000 0.426 197 T N 1.660 116.149 114.554 -0.110 0.000 2.876 197 T HA 0.705 5.055 4.350 0.000 0.000 0.289 197 T C -0.595 173.987 174.700 -0.196 0.000 1.014 197 T CA -0.496 61.488 62.100 -0.193 0.000 0.986 197 T CB 1.915 70.630 68.868 -0.254 0.000 1.021 197 T HN 0.631 nan 8.240 nan 0.000 0.458 198 I N 4.659 125.099 120.570 -0.216 0.000 2.312 198 I HA 0.434 4.604 4.170 0.000 0.000 0.291 198 I C 0.544 176.632 176.117 -0.049 0.000 1.031 198 I CA -0.894 60.335 61.300 -0.117 0.000 1.293 198 I CB 0.465 38.383 38.000 -0.136 0.000 1.403 198 I HN 0.767 nan 8.210 nan 0.000 0.484 199 V N 3.574 123.493 119.914 0.009 0.000 3.546 199 V HA 0.175 4.295 4.120 0.000 0.000 0.296 199 V C 0.876 176.971 176.094 0.003 0.000 1.082 199 V CA 0.040 62.339 62.300 -0.002 0.000 1.086 199 V CB 0.426 32.258 31.823 0.016 0.000 1.174 199 V HN 0.759 nan 8.190 nan 0.000 0.464 200 D N 1.194 121.593 120.400 -0.002 0.000 2.221 200 D HA -0.156 4.484 4.640 0.000 0.000 0.204 200 D C 1.634 177.940 176.300 0.010 0.000 0.982 200 D CA 1.949 55.950 54.000 0.002 0.000 0.857 200 D CB -0.382 40.417 40.800 -0.002 0.000 0.934 200 D HN 0.882 nan 8.370 nan 0.000 0.475 201 N N -0.674 118.035 118.700 0.015 0.000 2.322 201 N HA 0.051 4.791 4.740 0.000 0.000 0.194 201 N C 1.353 176.881 175.510 0.029 0.000 1.126 201 N CA 0.818 53.878 53.050 0.017 0.000 0.845 201 N CB 0.825 39.319 38.487 0.012 0.000 0.976 201 N HN 0.233 nan 8.380 nan 0.000 0.475 202 G N 0.692 109.519 108.800 0.045 0.000 2.253 202 G HA2 -0.270 3.691 3.960 0.000 0.000 0.251 202 G HA3 -0.270 3.691 3.960 0.000 0.000 0.251 202 G C -0.004 174.974 174.900 0.131 0.000 0.998 202 G CA 0.213 45.361 45.100 0.080 0.000 0.621 202 G HN 0.308 nan 8.290 nan 0.000 0.524 203 L N -0.137 121.136 121.223 0.084 0.000 2.472 203 L HA 0.484 4.824 4.340 0.000 0.000 0.260 203 L C 0.670 177.691 176.870 0.252 0.000 1.209 203 L CA -0.644 54.236 54.840 0.066 0.000 0.817 203 L CB 0.238 42.312 42.059 0.026 0.000 1.106 203 L HN 0.185 nan 8.230 nan 0.000 0.479 204 W N 0.769 121.979 121.300 -0.150 0.000 2.570 204 W HA 0.430 5.091 4.660 0.000 0.000 0.337 204 W C -0.181 176.383 176.519 0.075 0.000 1.067 204 W CA -0.944 56.283 57.345 -0.198 0.000 1.229 204 W CB 0.657 29.698 29.460 -0.698 0.000 1.355 204 W HN 0.282 nan 8.180 nan 0.000 0.555 205 N N 1.872 120.770 118.700 0.331 0.000 2.336 205 N HA 0.144 4.884 4.740 0.000 0.000 0.290 205 N C -1.462 174.236 175.510 0.314 0.000 1.058 205 N CA -0.476 52.765 53.050 0.319 0.000 0.865 205 N CB 1.356 39.927 38.487 0.141 0.000 1.581 205 N HN 0.374 nan 8.380 nan 0.000 0.480 206 D N 2.999 123.596 120.400 0.328 0.000 2.304 206 D HA 0.372 5.012 4.640 0.000 0.000 0.250 206 D C 0.377 176.783 176.300 0.178 0.000 1.107 206 D CA -0.158 54.001 54.000 0.266 0.000 0.885 206 D CB 0.994 41.940 40.800 0.243 0.000 1.192 206 D HN 0.598 nan 8.370 nan 0.000 0.436 207 I N -2.450 118.224 120.570 0.174 0.000 3.279 207 I HA 0.438 4.608 4.170 0.000 0.000 0.315 207 I C -0.217 175.999 176.117 0.166 0.000 1.187 207 I CA -1.329 60.056 61.300 0.141 0.000 0.953 207 I CB 1.942 39.995 38.000 0.089 0.000 1.279 207 I HN 0.278 nan 8.210 nan 0.000 0.465 208 S N 0.741 116.530 115.700 0.149 0.000 2.537 208 S HA 0.103 4.573 4.470 0.000 0.000 0.286 208 S C 0.918 175.646 174.600 0.213 0.000 1.299 208 S CA -0.509 57.776 58.200 0.142 0.000 1.067 208 S CB 0.407 63.678 63.200 0.118 0.000 0.864 208 S HN 0.709 nan 8.310 nan 0.000 0.494 209 c N 4.167 122.847 118.600 0.133 0.000 2.437 209 c HA 0.026 4.596 4.570 0.000 0.000 0.283 209 c C 2.342 176.524 174.090 0.153 0.000 1.424 209 c CA 0.116 56.496 56.329 0.085 0.000 1.782 209 c CB -1.461 41.036 42.510 -0.023 0.000 1.833 209 c HN 0.863 nan 8.230 nan 0.000 0.532 210 Q N 0.614 120.508 119.800 0.157 0.000 2.424 210 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 210 Q C 0.786 176.898 176.000 0.187 0.000 0.933 210 Q CA 0.574 56.462 55.803 0.141 0.000 0.929 210 Q CB -0.010 28.783 28.738 0.091 0.000 1.037 210 Q HN 0.605 nan 8.270 nan 0.000 0.511 211 K N 0.904 121.456 120.400 0.252 0.000 2.258 211 K HA 0.158 4.478 4.320 0.000 0.000 0.264 211 K C -0.381 176.393 176.600 0.289 0.000 1.007 211 K CA -0.008 56.404 56.287 0.208 0.000 0.941 211 K CB 0.567 33.151 32.500 0.140 0.000 0.966 211 K HN -0.090 nan 8.250 nan 0.000 0.480 212 K N 3.110 123.607 120.400 0.161 0.000 2.267 212 K HA 0.185 4.505 4.320 0.000 0.000 0.282 212 K C -0.337 176.287 176.600 0.040 0.000 1.078 212 K CA -0.455 55.930 56.287 0.164 0.000 0.903 212 K CB 0.830 33.394 32.500 0.106 0.000 1.111 212 K HN 0.213 nan 8.250 nan 0.000 0.475 213 K N 1.248 121.657 120.400 0.015 0.000 2.352 213 K HA 0.335 4.655 4.320 0.000 0.000 0.240 213 K C -0.255 176.342 176.600 -0.005 0.000 1.017 213 K CA -0.811 55.341 56.287 -0.225 0.000 0.851 213 K CB 1.683 33.616 32.500 -0.944 0.000 1.261 213 K HN 0.357 nan 8.250 nan 0.000 0.451 214 T N 1.490 116.026 114.554 -0.030 0.000 2.888 214 T HA 0.192 4.542 4.350 0.000 0.000 0.301 214 T C 0.045 174.794 174.700 0.081 0.000 1.001 214 T CA -0.122 62.002 62.100 0.040 0.000 1.147 214 T CB 0.339 69.228 68.868 0.036 0.000 0.931 214 T HN 0.515 nan 8.240 nan 0.000 0.541 215 A N 3.837 126.706 122.820 0.083 0.000 2.347 215 A HA 0.536 4.856 4.320 0.000 0.000 0.287 215 A C -0.175 177.424 177.584 0.024 0.000 1.199 215 A CA -0.505 51.575 52.037 0.073 0.000 0.851 215 A CB 0.141 19.170 19.000 0.048 0.000 1.118 215 A HN 0.687 nan 8.150 nan 0.000 0.525 216 V N 3.397 123.327 119.914 0.027 0.000 2.447 216 V HA 0.239 4.359 4.120 0.000 0.000 0.292 216 V C -0.214 175.881 176.094 0.002 0.000 1.021 216 V CA -0.665 61.642 62.300 0.012 0.000 0.850 216 V CB 1.005 32.828 31.823 -0.000 0.000 1.005 216 V HN 1.017 nan 8.190 nan 0.000 0.426 217 c N 3.689 122.278 118.600 -0.019 0.000 2.364 217 c HA 0.668 5.238 4.570 0.000 0.000 0.356 217 c C 0.338 174.292 174.090 -0.226 0.000 1.201 217 c CA -0.545 55.683 56.329 -0.167 0.000 2.227 217 c CB 1.041 43.409 42.510 -0.237 0.000 2.387 217 c HN 0.954 nan 8.230 nan 0.000 0.546 218 E N 0.686 120.622 120.200 -0.440 0.000 2.212 218 E HA 0.673 5.023 4.350 0.000 0.000 0.268 218 E C -1.798 174.263 176.600 -0.899 0.000 0.902 218 E CA -0.321 55.827 56.400 -0.421 0.000 0.779 218 E CB 0.974 30.651 29.700 -0.037 0.000 1.172 218 E HN 0.559 nan 8.360 nan 0.000 0.409 219 F N 3.421 123.083 119.950 -0.480 0.000 2.563 219 F HA 0.430 4.957 4.527 0.001 0.000 0.316 219 F C -2.023 173.658 175.800 -0.199 0.000 1.076 219 F CA -2.164 55.623 58.000 -0.354 0.000 0.921 219 F CB 1.779 40.447 39.000 -0.554 0.000 1.209 219 F HN 0.327 nan 8.300 nan 0.000 0.462 220 P HA 0.128 nan 4.420 nan 0.000 0.268 220 P C -0.467 176.898 177.300 0.107 0.000 1.208 220 P CA -0.107 63.028 63.100 0.060 0.000 0.777 220 P CB 0.714 32.449 31.700 0.058 0.000 0.875 221 A N 0.000 122.852 122.820 0.053 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.067 52.037 0.051 0.000 0.836 221 A CB 0.000 19.013 19.000 0.022 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486