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_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 1.079 121.648 120.570 -0.002 0.000 2.130 74 I HA -0.419 3.751 4.170 0.000 0.000 0.241 74 I C 2.333 178.449 176.117 -0.002 0.000 1.023 74 I CA 2.542 63.841 61.300 -0.002 0.000 1.293 74 I CB -0.340 37.659 38.000 -0.001 0.000 1.001 74 I HN 0.558 nan 8.210 nan 0.000 0.407 75 E N -0.026 120.173 120.200 -0.002 0.000 2.106 75 E HA -0.138 4.212 4.350 0.000 0.000 0.192 75 E C 2.129 178.727 176.600 -0.002 0.000 0.984 75 E CA 1.054 57.453 56.400 -0.002 0.000 0.806 75 E CB -0.135 29.564 29.700 -0.002 0.000 0.750 75 E HN 0.338 nan 8.360 nan 0.000 0.458 76 V N 1.184 121.096 119.914 -0.002 0.000 2.307 76 V HA -0.254 3.866 4.120 0.000 0.000 0.245 76 V C 2.006 178.098 176.094 -0.003 0.000 1.045 76 V CA 1.718 64.016 62.300 -0.003 0.000 1.024 76 V CB -0.370 31.451 31.823 -0.002 0.000 0.651 76 V HN 0.192 nan 8.190 nan 0.000 0.449 77 K N -0.447 119.952 120.400 -0.002 0.000 2.097 77 K HA -0.167 4.153 4.320 0.000 0.000 0.206 77 K C 2.098 178.696 176.600 -0.003 0.000 1.049 77 K CA 1.245 57.531 56.287 -0.003 0.000 0.933 77 K CB -0.332 32.166 32.500 -0.002 0.000 0.717 77 K HN 0.229 nan 8.250 nan 0.000 0.442 78 L N 0.990 122.211 121.223 -0.003 0.000 2.056 78 L HA -0.077 4.263 4.340 0.000 0.000 0.207 78 L C 2.194 179.062 176.870 -0.003 0.000 1.078 78 L CA 1.647 56.485 54.840 -0.003 0.000 0.749 78 L CB -0.716 41.342 42.059 -0.002 0.000 0.901 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 A N -0.619 122.199 122.820 -0.003 0.000 1.933 79 A HA -0.260 4.060 4.320 0.000 0.000 0.218 79 A C 2.169 179.750 177.584 -0.004 0.000 1.175 79 A CA 1.794 53.829 52.037 -0.004 0.000 0.628 79 A CB -0.918 18.081 19.000 -0.003 0.000 0.814 79 A HN 0.602 nan 8.150 nan 0.000 0.444 80 N N -0.468 118.229 118.700 -0.004 0.000 2.084 80 N HA -0.129 4.611 4.740 0.000 0.000 0.190 80 N C 1.745 177.252 175.510 -0.005 0.000 1.030 80 N CA 2.064 55.112 53.050 -0.004 0.000 0.849 80 N CB -0.359 38.126 38.487 -0.004 0.000 1.012 80 N HN 0.485 nan 8.380 nan 0.000 0.423 81 M N 0.166 119.763 119.600 -0.004 0.000 2.149 81 M HA -0.169 4.311 4.480 0.000 0.000 0.261 81 M C 2.125 178.422 176.300 -0.005 0.000 1.064 81 M CA 1.474 56.772 55.300 -0.004 0.000 1.102 81 M CB -0.290 32.308 32.600 -0.004 0.000 1.369 81 M HN 0.344 nan 8.290 nan 0.000 0.408 82 E N 0.320 120.518 120.200 -0.005 0.000 2.051 82 E HA -0.207 4.143 4.350 0.000 0.000 0.192 82 E C 1.935 178.531 176.600 -0.006 0.000 0.991 82 E CA 1.407 57.804 56.400 -0.005 0.000 0.799 82 E CB 0.005 29.703 29.700 -0.005 0.000 0.748 82 E HN 0.500 nan 8.360 nan 0.000 0.449 83 A N 1.210 124.026 122.820 -0.006 0.000 1.933 83 A HA -0.195 4.125 4.320 0.000 0.000 0.218 83 A C 1.973 179.552 177.584 -0.008 0.000 1.175 83 A CA 1.392 53.425 52.037 -0.007 0.000 0.628 83 A CB -0.414 18.582 19.000 -0.007 0.000 0.814 83 A HN 0.236 nan 8.150 nan 0.000 0.444 84 E N -0.026 120.170 120.200 -0.007 0.000 2.051 84 E HA -0.163 4.187 4.350 0.000 0.000 0.192 84 E C 1.986 178.581 176.600 -0.009 0.000 0.991 84 E CA 1.227 57.622 56.400 -0.008 0.000 0.799 84 E CB -0.390 29.306 29.700 -0.006 0.000 0.748 84 E HN 0.738 nan 8.360 nan 0.000 0.449 85 I N 1.688 122.253 120.570 -0.008 0.000 2.252 85 I HA -0.250 3.920 4.170 0.000 0.000 0.245 85 I C 2.051 178.162 176.117 -0.010 0.000 1.102 85 I CA 0.752 62.046 61.300 -0.009 0.000 1.385 85 I CB -0.258 37.737 38.000 -0.007 0.000 1.064 85 I HN 0.020 nan 8.210 nan 0.000 0.414 86 N N 0.297 118.991 118.700 -0.010 0.000 2.166 86 N HA -0.130 4.610 4.740 0.000 0.000 0.186 86 N C 1.852 177.354 175.510 -0.013 0.000 1.019 86 N CA 1.655 54.698 53.050 -0.011 0.000 0.856 86 N CB -0.446 38.035 38.487 -0.010 0.000 0.993 86 N HN 0.298 nan 8.380 nan 0.000 0.426 87 T N 1.786 116.332 114.554 -0.013 0.000 2.777 87 T HA 0.013 4.363 4.350 0.000 0.000 0.266 87 T C 2.146 176.836 174.700 -0.017 0.000 1.040 87 T CA 0.549 62.641 62.100 -0.014 0.000 1.141 87 T CB -0.172 68.688 68.868 -0.013 0.000 0.868 87 T HN 0.135 nan 8.240 nan 0.000 0.444 88 L N 0.437 121.650 121.223 -0.016 0.000 2.083 88 L HA -0.106 4.234 4.340 0.000 0.000 0.209 88 L C 2.665 179.521 176.870 -0.022 0.000 1.083 88 L CA 1.373 56.202 54.840 -0.018 0.000 0.752 88 L CB -0.394 41.656 42.059 -0.015 0.000 0.899 88 L HN 0.227 nan 8.230 nan 0.000 0.433 89 K N -0.523 119.864 120.400 -0.020 0.000 2.063 89 K HA -0.140 4.180 4.320 0.000 0.000 0.208 89 K C 2.256 178.840 176.600 -0.027 0.000 1.048 89 K CA 1.694 57.967 56.287 -0.022 0.000 0.928 89 K CB -0.158 32.331 32.500 -0.018 0.000 0.713 89 K HN 0.202 nan 8.250 nan 0.000 0.442 90 S N 1.231 116.916 115.700 -0.026 0.000 2.356 90 S HA -0.113 4.357 4.470 0.000 0.000 0.223 90 S C 1.743 176.321 174.600 -0.036 0.000 1.032 90 S CA 1.197 59.380 58.200 -0.029 0.000 1.005 90 S CB -0.089 63.096 63.200 -0.025 0.000 0.867 90 S HN 0.275 nan 8.310 nan 0.000 0.449 91 K N 0.622 121.002 120.400 -0.034 0.000 2.057 91 K HA -0.059 4.261 4.320 0.000 0.000 0.207 91 K C 2.085 178.652 176.600 -0.054 0.000 1.049 91 K CA 1.008 57.272 56.287 -0.038 0.000 0.931 91 K CB -0.382 32.100 32.500 -0.030 0.000 0.714 91 K HN 0.176 nan 8.250 nan 0.000 0.440 92 L N 2.050 123.240 121.223 -0.055 0.000 2.093 92 L HA -0.132 4.208 4.340 0.000 0.000 0.208 92 L C 1.784 178.600 176.870 -0.089 0.000 1.085 92 L CA 1.720 56.515 54.840 -0.076 0.000 0.755 92 L CB -0.310 41.713 42.059 -0.059 0.000 0.904 92 L HN 0.136 nan 8.230 nan 0.000 0.435 93 E N -0.784 119.376 120.200 -0.065 0.000 2.051 93 E HA -0.266 4.084 4.350 0.000 0.000 0.192 93 E C 2.113 178.669 176.600 -0.074 0.000 0.991 93 E CA 1.454 57.817 56.400 -0.062 0.000 0.799 93 E CB -0.345 29.329 29.700 -0.044 0.000 0.748 93 E HN 0.410 nan 8.360 nan 0.000 0.449 94 L N 1.007 122.189 121.223 -0.069 0.000 2.012 94 L HA -0.179 4.161 4.340 0.000 0.000 0.210 94 L C 2.245 179.064 176.870 -0.085 0.000 1.073 94 L CA 1.943 56.743 54.840 -0.068 0.000 0.748 94 L CB -0.731 41.295 42.059 -0.054 0.000 0.891 94 L HN 0.039 nan 8.230 nan 0.000 0.431 95 T N -0.228 114.252 114.554 -0.123 0.000 2.720 95 T HA -0.200 4.150 4.350 0.000 0.000 0.268 95 T C 1.709 176.181 174.700 -0.381 0.000 1.037 95 T CA 2.074 64.034 62.100 -0.233 0.000 1.144 95 T CB -0.546 68.151 68.868 -0.285 0.000 0.864 95 T HN 0.521 nan 8.240 nan 0.000 0.444 96 N N 0.338 118.876 118.700 -0.271 0.000 2.142 96 N HA -0.060 4.680 4.740 0.000 0.000 0.186 96 N C 1.994 177.447 175.510 -0.096 0.000 1.023 96 N CA 0.858 53.786 53.050 -0.203 0.000 0.852 96 N CB -0.011 38.400 38.487 -0.127 0.000 0.998 96 N HN 0.381 nan 8.380 nan 0.000 0.424 97 K N 0.632 120.986 120.400 -0.076 0.000 2.026 97 K HA -0.133 4.187 4.320 0.000 0.000 0.208 97 K C 1.964 178.567 176.600 0.006 0.000 1.048 97 K CA 0.873 57.131 56.287 -0.049 0.000 0.929 97 K CB -0.241 32.222 32.500 -0.061 0.000 0.713 97 K HN 0.089 nan 8.250 nan 0.000 0.439 98 L N 0.999 122.243 121.223 0.036 0.000 2.083 98 L HA -0.166 4.174 4.340 0.000 0.000 0.209 98 L C 1.979 178.999 176.870 0.251 0.000 1.083 98 L CA 1.820 56.745 54.840 0.141 0.000 0.752 98 L CB -0.492 41.651 42.059 0.139 0.000 0.899 98 L HN 0.264 nan 8.230 nan 0.000 0.433 99 H N -1.094 117.976 119.070 0.000 0.000 2.357 99 H HA -0.033 4.523 4.556 0.000 0.000 0.301 99 H C 2.115 177.401 175.328 -0.071 0.000 1.082 99 H CA 0.745 56.783 56.048 -0.018 0.000 1.342 99 H CB 0.100 29.845 29.762 -0.027 0.000 1.389 99 H HN 0.537 nan 8.280 nan 0.000 0.511 100 A N 1.316 124.124 122.820 -0.020 0.000 1.902 100 A HA -0.196 4.124 4.320 0.000 0.000 0.217 100 A C 2.152 179.550 177.584 -0.310 0.000 1.181 100 A CA 1.254 53.069 52.037 -0.371 0.000 0.623 100 A CB -0.892 17.807 19.000 -0.501 0.000 0.818 100 A HN 0.411 nan 8.150 nan 0.000 0.443 101 F N 1.649 121.462 119.950 -0.228 0.000 2.095 101 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 101 F C 2.501 178.233 175.800 -0.114 0.000 1.104 101 F CA 1.928 59.832 58.000 -0.160 0.000 1.232 101 F CB -0.415 38.526 39.000 -0.097 0.000 0.987 101 F HN 0.204 nan 8.300 nan 0.000 0.475 102 S N 0.428 116.077 115.700 -0.084 0.000 2.399 102 S HA -0.193 4.277 4.470 0.000 0.000 0.231 102 S C 1.910 176.413 174.600 -0.162 0.000 1.022 102 S CA 1.574 59.685 58.200 -0.149 0.000 0.983 102 S CB -0.415 62.752 63.200 -0.055 0.000 0.803 102 S HN 0.427 nan 8.310 nan 0.000 0.480 103 M N 0.442 119.968 119.600 -0.123 0.000 2.659 103 M HA 0.123 4.603 4.480 0.000 0.000 0.243 103 M C 1.507 177.779 176.300 -0.046 0.000 1.111 103 M CA 0.639 55.920 55.300 -0.032 0.000 1.070 103 M CB -0.041 32.620 32.600 0.102 0.000 1.525 103 M HN 0.520 nan 8.290 nan 0.000 0.517 104 G N 1.383 110.067 108.800 -0.193 0.000 2.144 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 104 G C 0.083 174.890 174.900 -0.156 0.000 0.988 104 G CA -0.244 44.752 45.100 -0.173 0.000 0.659 104 G HN 0.448 nan 8.290 nan 0.000 0.522 105 K N 0.982 121.202 120.400 -0.299 0.000 2.447 105 K HA 0.257 4.577 4.320 0.000 0.000 0.281 105 K C 0.306 176.830 176.600 -0.126 0.000 1.031 105 K CA 0.076 56.177 56.287 -0.310 0.000 1.019 105 K CB 0.260 32.325 32.500 -0.726 0.000 0.918 105 K HN 0.037 nan 8.250 nan 0.000 0.476 106 K N 2.059 122.433 120.400 -0.042 0.000 2.110 106 K HA 0.108 4.428 4.320 0.000 0.000 0.263 106 K C -0.219 176.385 176.600 0.007 0.000 0.975 106 K CA -0.439 55.848 56.287 0.000 0.000 0.895 106 K CB 1.551 34.062 32.500 0.018 0.000 1.060 106 K HN 0.793 nan 8.250 nan 0.000 0.448 107 S N -0.193 115.521 115.700 0.024 0.000 2.563 107 S HA 0.147 4.617 4.470 0.000 0.000 0.294 107 S C 1.173 175.781 174.600 0.013 0.000 1.279 107 S CA 0.212 58.423 58.200 0.017 0.000 1.069 107 S CB 0.002 63.214 63.200 0.020 0.000 0.828 107 S HN 0.872 nan 8.310 nan 0.000 0.497 108 G N 1.648 110.454 108.800 0.010 0.000 2.200 108 G HA2 -0.254 3.707 3.960 0.000 0.000 0.267 108 G HA3 -0.254 3.707 3.960 0.000 0.000 0.267 108 G C -0.029 174.880 174.900 0.015 0.000 0.993 108 G CA 0.573 45.680 45.100 0.012 0.000 0.701 108 G HN 0.717 nan 8.290 nan 0.000 0.524 109 K N 0.339 120.750 120.400 0.018 0.000 2.259 109 K HA 0.411 4.731 4.320 0.000 0.000 0.249 109 K C 0.617 177.232 176.600 0.025 0.000 0.942 109 K CA -0.761 55.537 56.287 0.019 0.000 0.816 109 K CB 1.765 34.281 32.500 0.027 0.000 1.155 109 K HN 0.567 nan 8.250 nan 0.000 0.428 110 K N 1.025 121.409 120.400 -0.027 0.000 2.202 110 K HA 0.371 4.691 4.320 0.000 0.000 0.264 110 K C -0.225 176.271 176.600 -0.172 0.000 1.010 110 K CA -0.359 55.875 56.287 -0.089 0.000 0.940 110 K CB 0.243 32.609 32.500 -0.223 0.000 0.983 110 K HN 0.396 nan 8.250 nan 0.000 0.475 111 F N -0.368 119.351 119.950 -0.386 0.000 2.563 111 F HA 0.638 5.165 4.527 0.000 0.000 0.316 111 F C -1.574 173.965 175.800 -0.435 0.000 1.076 111 F CA -1.860 55.912 58.000 -0.380 0.000 0.921 111 F CB 0.889 39.832 39.000 -0.095 0.000 1.209 111 F HN 0.330 nan 8.300 nan 0.000 0.462 112 F N 2.035 122.013 119.950 0.047 0.000 2.450 112 F HA 0.774 5.301 4.527 0.000 0.000 0.332 112 F C -0.397 175.413 175.800 0.016 0.000 1.093 112 F CA -1.241 56.729 58.000 -0.050 0.000 1.003 112 F CB 1.985 40.978 39.000 -0.012 0.000 1.151 112 F HN 0.433 nan 8.300 nan 0.000 0.474 113 V N 0.909 120.920 119.914 0.162 0.000 2.925 113 V HA 0.787 4.907 4.120 0.000 0.000 0.311 113 V C -0.515 175.612 176.094 0.055 0.000 1.104 113 V CA -0.690 61.690 62.300 0.134 0.000 0.954 113 V CB 2.192 34.117 31.823 0.170 0.000 1.022 113 V HN 0.834 nan 8.190 nan 0.000 0.427 114 T N 1.054 115.580 114.554 -0.046 0.000 2.923 114 T HA 0.360 4.710 4.350 0.000 0.000 0.311 114 T C 0.036 174.600 174.700 -0.226 0.000 1.183 114 T CA -0.333 61.669 62.100 -0.162 0.000 1.020 114 T CB 1.568 70.251 68.868 -0.309 0.000 1.165 114 T HN 0.875 nan 8.240 nan 0.000 0.482 115 N N 1.864 120.484 118.700 -0.134 0.000 2.236 115 N HA 0.099 4.840 4.740 0.000 0.000 0.196 115 N C 0.353 175.880 175.510 0.028 0.000 1.114 115 N CA 0.282 53.311 53.050 -0.034 0.000 0.859 115 N CB -0.621 37.880 38.487 0.023 0.000 0.982 115 N HN 0.955 nan 8.380 nan 0.000 0.493 116 H N -1.372 117.720 119.070 0.037 0.000 2.992 116 H HA -0.164 4.392 4.556 0.000 0.000 0.266 116 H C -0.607 174.736 175.328 0.025 0.000 1.200 116 H CA 1.122 57.186 56.048 0.027 0.000 1.135 116 H CB -1.677 28.097 29.762 0.021 0.000 1.282 116 H HN 0.555 nan 8.280 nan 0.000 0.351 117 E N 1.305 121.559 120.200 0.090 0.000 2.266 117 E HA 0.345 4.695 4.350 0.000 0.000 0.277 117 E C -0.132 176.510 176.600 0.070 0.000 1.018 117 E CA -0.748 55.696 56.400 0.074 0.000 0.840 117 E CB 0.837 30.570 29.700 0.057 0.000 1.082 117 E HN 0.252 nan 8.360 nan 0.000 0.395 118 R N 4.472 125.012 120.500 0.067 0.000 2.346 118 R HA 0.464 4.804 4.340 0.000 0.000 0.311 118 R C -0.147 176.208 176.300 0.092 0.000 0.983 118 R CA -0.273 55.869 56.100 0.071 0.000 0.880 118 R CB 1.187 31.515 30.300 0.047 0.000 1.100 118 R HN 0.588 nan 8.270 nan 0.000 0.453 119 M N 0.523 120.209 119.600 0.144 0.000 2.721 119 M HA 0.588 5.068 4.480 0.000 0.000 0.271 119 M C -2.957 173.502 176.300 0.265 0.000 1.259 119 M CA -2.542 52.848 55.300 0.149 0.000 0.835 119 M CB 2.313 34.969 32.600 0.094 0.000 1.689 119 M HN 0.126 nan 8.290 nan 0.000 0.470 120 P HA 0.184 nan 4.420 nan 0.000 0.274 120 P C -0.060 177.251 177.300 0.018 0.000 1.246 120 P CA -0.345 62.875 63.100 0.199 0.000 0.795 120 P CB 0.371 32.129 31.700 0.098 0.000 1.006 121 F N 1.818 121.461 119.950 -0.512 0.000 2.095 121 F HA -0.259 4.268 4.527 0.000 0.000 0.298 121 F C 2.233 177.829 175.800 -0.341 0.000 1.104 121 F CA 2.575 60.092 58.000 -0.805 0.000 1.232 121 F CB -0.997 37.380 39.000 -1.039 0.000 0.987 121 F HN 0.288 nan 8.300 nan 0.000 0.475 122 S N -0.056 115.490 115.700 -0.256 0.000 2.370 122 S HA -0.233 4.237 4.470 0.000 0.000 0.226 122 S C 2.080 176.530 174.600 -0.249 0.000 1.033 122 S CA 1.191 59.240 58.200 -0.251 0.000 1.011 122 S CB -0.613 62.531 63.200 -0.094 0.000 0.852 122 S HN 0.342 nan 8.310 nan 0.000 0.457 123 K N 1.068 121.367 120.400 -0.168 0.000 2.057 123 K HA 0.075 4.395 4.320 0.000 0.000 0.206 123 K C 2.322 178.834 176.600 -0.147 0.000 1.050 123 K CA 1.169 57.389 56.287 -0.111 0.000 0.935 123 K CB -1.015 31.463 32.500 -0.038 0.000 0.715 123 K HN 0.380 nan 8.250 nan 0.000 0.439 124 V N 1.941 121.738 119.914 -0.195 0.000 2.255 124 V HA -0.273 3.847 4.120 0.000 0.000 0.247 124 V C 2.434 178.359 176.094 -0.281 0.000 1.051 124 V CA 1.769 63.956 62.300 -0.188 0.000 1.018 124 V CB -0.407 31.322 31.823 -0.157 0.000 0.641 124 V HN 0.341 nan 8.190 nan 0.000 0.445 125 K N -0.168 119.934 120.400 -0.496 0.000 2.044 125 K HA -0.239 4.082 4.320 0.000 0.000 0.210 125 K C 2.306 178.762 176.600 -0.241 0.000 1.049 125 K CA 1.724 57.751 56.287 -0.433 0.000 0.927 125 K CB -0.491 31.679 32.500 -0.551 0.000 0.713 125 K HN 0.489 nan 8.250 nan 0.000 0.443 126 A N 1.226 123.924 122.820 -0.203 0.000 1.883 126 A HA -0.182 4.138 4.320 0.000 0.000 0.217 126 A C 2.066 179.598 177.584 -0.088 0.000 1.186 126 A CA 1.311 53.275 52.037 -0.122 0.000 0.624 126 A CB -0.569 18.373 19.000 -0.097 0.000 0.822 126 A HN 0.260 nan 8.150 nan 0.000 0.444 127 L N -0.120 121.052 121.223 -0.086 0.000 2.017 127 L HA -0.150 4.190 4.340 0.000 0.000 0.208 127 L C 2.493 179.338 176.870 -0.041 0.000 1.073 127 L CA 2.175 56.986 54.840 -0.047 0.000 0.745 127 L CB -0.958 41.082 42.059 -0.033 0.000 0.894 127 L HN 0.489 nan 8.230 nan 0.000 0.432 128 c N -1.188 117.363 118.600 -0.081 0.000 2.425 128 c HA -0.095 4.476 4.570 0.000 0.000 0.277 128 c C 2.878 176.916 174.090 -0.087 0.000 1.280 128 c CA 1.038 57.306 56.329 -0.101 0.000 1.744 128 c CB -1.218 41.188 42.510 -0.172 0.000 1.989 128 c HN 0.608 nan 8.230 nan 0.000 0.491 129 S N 0.207 115.856 115.700 -0.085 0.000 2.382 129 S HA -0.201 4.269 4.470 0.000 0.000 0.228 129 S C 1.829 176.418 174.600 -0.020 0.000 1.027 129 S CA 1.312 59.476 58.200 -0.060 0.000 0.991 129 S CB -0.387 62.774 63.200 -0.066 0.000 0.823 129 S HN 0.745 nan 8.310 nan 0.000 0.469 130 E N 0.699 120.891 120.200 -0.013 0.000 2.204 130 E HA -0.048 4.302 4.350 0.000 0.000 0.194 130 E C 1.228 177.854 176.600 0.043 0.000 0.989 130 E CA 0.667 57.073 56.400 0.009 0.000 0.824 130 E CB -0.024 29.678 29.700 0.003 0.000 0.756 130 E HN 0.441 nan 8.360 nan 0.000 0.477 131 L N 0.243 121.510 121.223 0.074 0.000 2.592 131 L HA 0.175 4.515 4.340 0.000 0.000 0.227 131 L C 0.093 177.106 176.870 0.238 0.000 1.127 131 L CA -0.230 54.709 54.840 0.165 0.000 0.884 131 L CB 0.237 42.458 42.059 0.269 0.000 1.065 131 L HN 0.030 nan 8.230 nan 0.000 0.457 132 R N 0.093 120.666 120.500 0.121 0.000 3.531 132 R HA -0.132 4.208 4.340 0.000 0.000 0.280 132 R C 0.154 176.509 176.300 0.092 0.000 1.130 132 R CA 0.745 56.906 56.100 0.102 0.000 0.757 132 R CB -2.599 27.770 30.300 0.116 0.000 1.218 132 R HN 0.496 nan 8.270 nan 0.000 0.454 133 G N -1.156 107.588 108.800 -0.093 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 -0.471 174.215 174.900 -0.356 0.000 1.352 133 G CA 0.295 45.088 45.100 -0.512 0.000 1.004 133 G HN 0.217 nan 8.290 nan 0.000 0.559 134 T N -2.957 111.348 114.554 -0.414 0.000 2.896 134 T HA 0.582 4.932 4.350 0.000 0.000 0.297 134 T C -0.452 174.128 174.700 -0.201 0.000 1.108 134 T CA -0.620 61.342 62.100 -0.231 0.000 1.004 134 T CB 1.486 70.262 68.868 -0.153 0.000 1.159 134 T HN 0.552 nan 8.240 nan 0.000 0.499 135 V N 2.004 121.851 119.914 -0.113 0.000 2.599 135 V HA 0.422 4.543 4.120 0.000 0.000 0.300 135 V C 1.409 177.508 176.094 0.007 0.000 1.034 135 V CA -0.310 61.962 62.300 -0.046 0.000 1.115 135 V CB -0.232 31.601 31.823 0.017 0.000 0.934 135 V HN 1.271 nan 8.190 nan 0.000 0.485 136 A N 6.978 129.815 122.820 0.028 0.000 2.580 136 A HA 0.275 4.595 4.320 0.000 0.000 0.244 136 A C -0.151 177.454 177.584 0.035 0.000 1.045 136 A CA 0.551 52.637 52.037 0.082 0.000 0.761 136 A CB -0.425 18.558 19.000 -0.028 0.000 0.962 136 A HN 0.746 nan 8.150 nan 0.000 0.512 137 I N 4.755 125.387 120.570 0.104 0.000 2.478 137 I HA 0.307 4.477 4.170 0.000 0.000 0.287 137 I C -2.532 173.658 176.117 0.122 0.000 1.042 137 I CA -2.124 59.223 61.300 0.080 0.000 1.067 137 I CB 2.724 40.759 38.000 0.058 0.000 1.233 137 I HN 0.380 nan 8.210 nan 0.000 0.431 138 P HA 0.337 nan 4.420 nan 0.000 0.293 138 P C -0.087 177.389 177.300 0.295 0.000 1.313 138 P CA -0.628 62.597 63.100 0.209 0.000 0.787 138 P CB 0.892 32.801 31.700 0.348 0.000 0.910 139 R N 2.184 122.741 120.500 0.096 0.000 2.280 139 R HA 0.186 4.527 4.340 0.000 0.000 0.195 139 R C 0.279 176.422 176.300 -0.261 0.000 0.935 139 R CA 0.407 56.536 56.100 0.049 0.000 1.033 139 R CB -0.462 29.839 30.300 0.002 0.000 0.964 139 R HN 0.652 nan 8.270 nan 0.000 0.489 140 N N -2.980 115.342 118.700 -0.629 0.000 3.179 140 N HA 0.208 4.948 4.740 0.000 0.000 0.250 140 N C 0.146 175.104 175.510 -0.920 0.000 1.507 140 N CA -0.072 52.356 53.050 -1.038 0.000 0.883 140 N CB 0.155 38.404 38.487 -0.396 0.000 1.435 140 N HN -0.215 nan 8.380 nan 0.000 0.532 141 A N -0.300 122.160 122.820 -0.601 0.000 1.940 141 A HA -0.239 4.081 4.320 0.000 0.000 0.219 141 A C 1.794 179.321 177.584 -0.095 0.000 1.176 141 A CA 2.123 54.049 52.037 -0.185 0.000 0.631 141 A CB -1.100 17.868 19.000 -0.054 0.000 0.814 141 A HN 0.838 nan 8.150 nan 0.000 0.446 142 E N -0.051 120.090 120.200 -0.099 0.000 2.017 142 E HA -0.249 4.101 4.350 0.000 0.000 0.193 142 E C 1.908 178.514 176.600 0.011 0.000 0.997 142 E CA 1.530 57.914 56.400 -0.027 0.000 0.804 142 E CB -0.245 29.445 29.700 -0.017 0.000 0.757 142 E HN 0.738 nan 8.360 nan 0.000 0.448 143 E N 0.132 120.339 120.200 0.012 0.000 2.153 143 E HA -0.210 4.140 4.350 0.000 0.000 0.194 143 E C 1.996 178.587 176.600 -0.016 0.000 0.988 143 E CA 1.080 57.541 56.400 0.102 0.000 0.811 143 E CB -0.183 29.614 29.700 0.162 0.000 0.746 143 E HN 0.239 nan 8.360 nan 0.000 0.466 144 N N 1.164 119.863 118.700 -0.001 0.000 2.120 144 N HA -0.215 4.525 4.740 0.000 0.000 0.188 144 N C 1.668 177.185 175.510 0.012 0.000 1.024 144 N CA 1.523 54.616 53.050 0.072 0.000 0.852 144 N CB 0.018 38.642 38.487 0.228 0.000 1.003 144 N HN -0.095 nan 8.380 nan 0.000 0.424 145 K N 0.583 120.992 120.400 0.014 0.000 2.025 145 K HA 0.090 4.410 4.320 0.000 0.000 0.207 145 K C 1.769 178.367 176.600 -0.003 0.000 1.049 145 K CA 1.530 57.824 56.287 0.012 0.000 0.933 145 K CB -0.900 31.613 32.500 0.021 0.000 0.714 145 K HN 0.183 nan 8.250 nan 0.000 0.438 146 A N 1.087 123.915 122.820 0.012 0.000 1.892 146 A HA -0.150 4.171 4.320 0.000 0.000 0.218 146 A C 2.337 179.875 177.584 -0.076 0.000 1.188 146 A CA 2.001 54.073 52.037 0.059 0.000 0.631 146 A CB -0.812 18.336 19.000 0.248 0.000 0.822 146 A HN 0.385 nan 8.150 nan 0.000 0.447 147 I N -0.789 119.557 120.570 -0.373 0.000 2.179 147 I HA -0.325 3.846 4.170 0.000 0.000 0.242 147 I C 2.850 178.843 176.117 -0.207 0.000 1.088 147 I CA 1.927 62.908 61.300 -0.531 0.000 1.357 147 I CB -0.503 37.096 38.000 -0.668 0.000 1.051 147 I HN 0.560 nan 8.210 nan 0.000 0.409 148 Q N 1.048 120.773 119.800 -0.125 0.000 2.112 148 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 148 Q C 2.137 178.126 176.000 -0.018 0.000 0.987 148 Q CA 2.126 57.897 55.803 -0.052 0.000 0.858 148 Q CB -0.090 28.637 28.738 -0.017 0.000 0.905 148 Q HN 0.510 nan 8.270 nan 0.000 0.420 149 E N -0.848 119.349 120.200 -0.004 0.000 2.106 149 E HA -0.148 4.202 4.350 0.000 0.000 0.192 149 E C 1.912 178.544 176.600 0.054 0.000 0.984 149 E CA 1.193 57.611 56.400 0.029 0.000 0.806 149 E CB 0.190 29.915 29.700 0.040 0.000 0.750 149 E HN 0.283 nan 8.360 nan 0.000 0.458 150 V N 1.214 121.158 119.914 0.050 0.000 2.270 150 V HA -0.223 3.897 4.120 0.000 0.000 0.245 150 V C 2.476 178.616 176.094 0.078 0.000 1.043 150 V CA 1.782 64.129 62.300 0.080 0.000 1.014 150 V CB -0.793 31.086 31.823 0.093 0.000 0.645 150 V HN 0.424 nan 8.190 nan 0.000 0.447 151 A N -1.389 121.445 122.820 0.023 0.000 1.883 151 A HA -0.228 4.092 4.320 0.000 0.000 0.217 151 A C 1.840 179.499 177.584 0.125 0.000 1.186 151 A CA 2.205 54.262 52.037 0.033 0.000 0.624 151 A CB -0.236 18.750 19.000 -0.022 0.000 0.822 151 A HN 0.477 nan 8.150 nan 0.000 0.444 152 K N -2.221 118.226 120.400 0.079 0.000 3.483 152 K HA -0.158 4.162 4.320 0.000 0.000 0.288 152 K C 0.382 177.001 176.600 0.032 0.000 0.894 152 K CA 2.016 58.340 56.287 0.063 0.000 1.245 152 K CB -2.597 29.951 32.500 0.080 0.000 1.368 152 K HN 0.830 nan 8.250 nan 0.000 0.477 153 T N -1.547 113.027 114.554 0.033 0.000 2.865 153 T HA 0.510 4.861 4.350 0.000 0.000 0.294 153 T C -0.151 174.532 174.700 -0.029 0.000 1.119 153 T CA -0.281 61.820 62.100 0.002 0.000 1.007 153 T CB 2.085 70.960 68.868 0.010 0.000 1.225 153 T HN 0.147 nan 8.240 nan 0.000 0.515 154 S N 0.321 115.986 115.700 -0.058 0.000 2.546 154 S HA 0.485 4.955 4.470 0.000 0.000 0.290 154 S C 0.243 174.751 174.600 -0.154 0.000 1.262 154 S CA -0.705 57.431 58.200 -0.107 0.000 1.083 154 S CB -0.587 62.538 63.200 -0.124 0.000 0.859 154 S HN 1.222 nan 8.310 nan 0.000 0.495 155 A N 3.054 125.780 122.820 -0.156 0.000 2.354 155 A HA 0.800 5.120 4.320 0.000 0.000 0.321 155 A C -0.521 176.965 177.584 -0.163 0.000 1.125 155 A CA -0.905 51.047 52.037 -0.142 0.000 0.799 155 A CB 0.569 19.528 19.000 -0.069 0.000 1.293 155 A HN 0.667 nan 8.150 nan 0.000 0.452 156 F N 0.357 120.306 119.950 -0.002 0.000 2.389 156 F HA 0.495 5.022 4.527 0.000 0.000 0.337 156 F C 0.478 176.266 175.800 -0.020 0.000 1.112 156 F CA 0.098 58.113 58.000 0.025 0.000 1.192 156 F CB 0.840 39.983 39.000 0.238 0.000 1.185 156 F HN 0.318 nan 8.300 nan 0.000 0.552 157 L N 1.128 122.436 121.223 0.141 0.000 2.322 157 L HA 0.492 4.832 4.340 0.000 0.000 0.269 157 L C 0.923 177.869 176.870 0.128 0.000 1.012 157 L CA -1.015 53.810 54.840 -0.024 0.000 0.815 157 L CB 1.474 43.317 42.059 -0.360 0.000 1.295 157 L HN 0.729 nan 8.230 nan 0.000 0.438 158 G N 2.516 111.396 108.800 0.134 0.000 3.353 158 G HA2 0.400 4.360 3.960 0.000 0.000 0.247 158 G HA3 0.400 4.360 3.960 0.000 0.000 0.247 158 G C -0.123 174.904 174.900 0.212 0.000 1.025 158 G CA 0.108 45.352 45.100 0.241 0.000 1.863 158 G HN 0.336 nan 8.290 nan 0.000 0.635 159 I N 0.884 121.505 120.570 0.085 0.000 2.569 159 I HA 0.486 4.656 4.170 0.000 0.000 0.290 159 I C -0.324 175.831 176.117 0.063 0.000 1.088 159 I CA -0.658 60.684 61.300 0.069 0.000 1.047 159 I CB 2.726 40.687 38.000 -0.064 0.000 1.237 159 I HN 0.198 nan 8.210 nan 0.000 0.421 160 T N 0.087 114.716 114.554 0.126 0.000 2.853 160 T HA 0.340 4.690 4.350 0.000 0.000 0.311 160 T C -0.967 173.618 174.700 -0.192 0.000 1.307 160 T CA -0.791 61.314 62.100 0.008 0.000 1.019 160 T CB 2.055 70.809 68.868 -0.190 0.000 1.264 160 T HN 0.628 nan 8.240 nan 0.000 0.497 161 D N -0.080 119.970 120.400 -0.582 0.000 2.755 161 D HA 0.177 4.818 4.640 0.000 0.000 0.257 161 D C 0.727 176.814 176.300 -0.355 0.000 1.291 161 D CA -0.470 53.121 54.000 -0.680 0.000 0.836 161 D CB 0.188 40.202 40.800 -1.310 0.000 1.059 161 D HN 0.771 nan 8.370 nan 0.000 0.486 162 E N 0.053 120.123 120.200 -0.217 0.000 2.077 162 E HA -0.124 4.226 4.350 0.000 0.000 0.193 162 E C 1.889 178.429 176.600 -0.100 0.000 0.989 162 E CA 1.051 57.374 56.400 -0.127 0.000 0.800 162 E CB 0.234 29.895 29.700 -0.065 0.000 0.746 162 E HN 0.145 nan 8.360 nan 0.000 0.452 163 V N 0.574 120.433 119.914 -0.092 0.000 2.295 163 V HA -0.134 3.986 4.120 0.000 0.000 0.246 163 V C 0.970 177.018 176.094 -0.076 0.000 1.049 163 V CA 1.472 63.733 62.300 -0.065 0.000 1.024 163 V CB -0.142 31.654 31.823 -0.045 0.000 0.648 163 V HN 0.176 nan 8.190 nan 0.000 0.447 164 T N -0.028 114.462 114.554 -0.107 0.000 3.050 164 T HA 0.304 4.655 4.350 0.000 0.000 0.310 164 T C -0.742 173.868 174.700 -0.151 0.000 0.978 164 T CA -0.477 61.562 62.100 -0.101 0.000 1.013 164 T CB 1.854 70.678 68.868 -0.074 0.000 1.000 164 T HN 0.275 nan 8.240 nan 0.000 0.447 165 E N 1.768 121.885 120.200 -0.139 0.000 2.652 165 E HA 0.314 4.664 4.350 0.000 0.000 0.255 165 E C 1.437 177.943 176.600 -0.157 0.000 0.952 165 E CA 1.875 58.177 56.400 -0.164 0.000 0.947 165 E CB -0.309 29.326 29.700 -0.108 0.000 0.912 165 E HN 0.947 nan 8.360 nan 0.000 0.489 166 G N 4.140 112.812 108.800 -0.214 0.000 2.268 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.240 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.240 166 G C -0.151 174.694 174.900 -0.091 0.000 1.010 166 G CA 0.244 45.273 45.100 -0.118 0.000 0.618 166 G HN 0.520 nan 8.290 nan 0.000 0.516 167 Q N 0.701 120.406 119.800 -0.159 0.000 2.509 167 Q HA 0.556 4.896 4.340 0.000 0.000 0.230 167 Q C -0.476 175.441 176.000 -0.138 0.000 1.089 167 Q CA -0.411 55.347 55.803 -0.076 0.000 0.901 167 Q CB 0.158 28.862 28.738 -0.057 0.000 1.208 167 Q HN 0.377 nan 8.270 nan 0.000 0.529 168 F N 2.800 122.766 119.950 0.026 0.000 2.495 168 F HA 0.237 4.764 4.527 0.000 0.000 0.365 168 F C 0.713 176.485 175.800 -0.046 0.000 1.090 168 F CA 0.408 58.431 58.000 0.038 0.000 1.235 168 F CB 0.580 39.690 39.000 0.184 0.000 1.119 168 F HN 0.230 nan 8.300 nan 0.000 0.562 169 M N 3.030 122.663 119.600 0.055 0.000 2.619 169 M HA 0.337 4.817 4.480 0.000 0.000 0.297 169 M C -1.018 175.250 176.300 -0.055 0.000 1.229 169 M CA -1.041 54.226 55.300 -0.054 0.000 0.860 169 M CB 1.625 34.225 32.600 0.001 0.000 1.741 169 M HN 0.308 nan 8.290 nan 0.000 0.462 170 Y N 0.162 120.536 120.300 0.123 0.000 2.326 170 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 170 Y C 1.688 177.641 175.900 0.090 0.000 1.240 170 Y CA -0.325 57.837 58.100 0.103 0.000 1.365 170 Y CB 0.278 38.792 38.460 0.090 0.000 1.289 170 Y HN 0.505 nan 8.280 nan 0.000 0.548 171 V N -1.464 118.612 119.914 0.269 0.000 2.759 171 V HA -0.173 3.947 4.120 0.000 0.000 0.256 171 V C 1.396 177.570 176.094 0.133 0.000 1.080 171 V CA 1.955 64.366 62.300 0.186 0.000 1.101 171 V CB -1.436 30.502 31.823 0.190 0.000 0.698 171 V HN 0.939 nan 8.190 nan 0.000 0.477 172 T N -2.394 112.250 114.554 0.149 0.000 3.113 172 T HA 0.480 4.830 4.350 0.000 0.000 0.256 172 T C 1.069 175.837 174.700 0.112 0.000 1.131 172 T CA 0.590 62.743 62.100 0.088 0.000 1.074 172 T CB -0.310 68.578 68.868 0.033 0.000 0.944 172 T HN 1.861 nan 8.240 nan 0.000 0.516 173 G N -0.677 108.230 108.800 0.178 0.000 2.770 173 G HA2 0.469 4.429 3.960 0.000 0.000 0.686 173 G HA3 0.469 4.429 3.960 0.000 0.000 0.686 173 G C -0.045 175.001 174.900 0.244 0.000 1.180 173 G CA -0.587 44.611 45.100 0.163 0.000 0.767 173 G HN 1.835 nan 8.290 nan 0.000 0.646 174 G N 1.026 109.940 108.800 0.190 0.000 2.587 174 G HA2 0.418 4.379 3.960 0.000 0.000 0.686 174 G HA3 0.418 4.379 3.960 0.000 0.000 0.686 174 G C -0.209 174.764 174.900 0.121 0.000 1.236 174 G CA -0.062 45.163 45.100 0.208 0.000 0.820 174 G HN 1.088 nan 8.290 nan 0.000 0.645 175 R N -0.410 120.141 120.500 0.085 0.000 2.637 175 R HA 0.421 4.761 4.340 0.000 0.000 0.269 175 R C 1.066 177.325 176.300 -0.069 0.000 1.089 175 R CA -0.656 55.444 56.100 0.001 0.000 1.177 175 R CB 0.177 30.509 30.300 0.053 0.000 1.091 175 R HN 0.544 nan 8.270 nan 0.000 0.540 176 L N 1.695 122.840 121.223 -0.130 0.000 2.455 176 L HA 0.026 4.366 4.340 0.000 0.000 0.272 176 L C 1.696 178.661 176.870 0.158 0.000 1.174 176 L CA 0.230 55.013 54.840 -0.095 0.000 0.869 176 L CB 0.540 42.607 42.059 0.012 0.000 1.130 176 L HN 0.808 nan 8.230 nan 0.000 0.474 177 T N -0.415 114.352 114.554 0.355 0.000 3.037 177 T HA 0.033 4.384 4.350 0.000 0.000 0.252 177 T C -0.036 174.834 174.700 0.283 0.000 1.073 177 T CA 0.155 62.430 62.100 0.292 0.000 1.091 177 T CB 0.088 69.137 68.868 0.302 0.000 0.935 177 T HN 0.473 nan 8.240 nan 0.000 0.488 178 Y N 1.707 122.107 120.300 0.168 0.000 2.571 178 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 178 Y C -1.520 174.335 175.900 -0.075 0.000 1.076 178 Y CA -1.011 57.113 58.100 0.040 0.000 1.029 178 Y CB 2.034 40.534 38.460 0.067 0.000 1.308 178 Y HN 0.270 nan 8.280 nan 0.000 0.461 179 S N 2.957 117.817 115.700 -1.401 0.000 2.552 179 S HA 0.414 4.884 4.470 0.000 0.000 0.272 179 S C -1.821 171.516 174.600 -2.105 0.000 1.150 179 S CA -0.990 56.038 58.200 -1.954 0.000 0.849 179 S CB 1.627 64.179 63.200 -1.080 0.000 1.113 179 S HN 0.742 nan 8.310 nan 0.000 0.458 180 N N 0.328 117.472 118.700 -2.593 0.000 2.672 180 N HA 0.340 5.080 4.740 0.000 0.000 0.295 180 N C -1.765 173.118 175.510 -1.045 0.000 1.924 180 N CA -0.390 51.780 53.050 -1.467 0.000 0.851 180 N CB 0.228 38.040 38.487 -1.124 0.000 1.281 180 N HN 0.714 nan 8.380 nan 0.000 0.494 181 W N 1.690 122.614 121.300 -0.627 0.000 2.216 181 W HA 0.240 4.900 4.660 0.000 0.000 0.326 181 W C 1.179 177.589 176.519 -0.182 0.000 1.319 181 W CA -0.669 56.508 57.345 -0.280 0.000 1.213 181 W CB 0.701 30.030 29.460 -0.218 0.000 1.171 181 W HN 0.060 nan 8.180 nan 0.000 0.557 182 K N 2.899 123.432 120.400 0.222 0.000 2.180 182 K HA 0.059 4.379 4.320 0.000 0.000 0.251 182 K C 0.383 177.027 176.600 0.073 0.000 1.014 182 K CA -0.575 55.773 56.287 0.102 0.000 0.913 182 K CB 0.468 33.031 32.500 0.105 0.000 1.008 182 K HN 0.340 nan 8.250 nan 0.000 0.490 183 K N 1.853 122.270 120.400 0.027 0.000 2.484 183 K HA -0.125 4.195 4.320 0.000 0.000 0.280 183 K C -0.754 175.841 176.600 -0.008 0.000 1.013 183 K CA 0.771 57.061 56.287 0.004 0.000 1.029 183 K CB 0.202 32.700 32.500 -0.004 0.000 0.902 183 K HN 0.703 nan 8.250 nan 0.000 0.481 184 D N 1.420 121.801 120.400 -0.032 0.000 3.077 184 D HA -0.145 4.495 4.640 0.000 0.000 0.212 184 D C -0.711 175.540 176.300 -0.083 0.000 1.125 184 D CA 1.185 55.155 54.000 -0.050 0.000 0.970 184 D CB -0.362 40.422 40.800 -0.027 0.000 1.110 184 D HN 0.587 nan 8.370 nan 0.000 0.419 185 E N 0.309 120.445 120.200 -0.106 0.000 2.207 185 E HA 0.451 4.801 4.350 0.000 0.000 0.270 185 E C -2.180 174.059 176.600 -0.602 0.000 0.927 185 E CA -1.597 54.681 56.400 -0.204 0.000 0.799 185 E CB 1.754 31.465 29.700 0.018 0.000 1.172 185 E HN 0.047 nan 8.360 nan 0.000 0.404 186 P HA 0.168 nan 4.420 nan 0.000 0.278 186 P C -0.037 177.103 177.300 -0.267 0.000 1.238 186 P CA -0.260 62.422 63.100 -0.697 0.000 0.794 186 P CB 0.817 31.922 31.700 -0.992 0.000 0.955 187 N N 0.407 119.050 118.700 -0.093 0.000 2.159 187 N HA -0.008 4.732 4.740 0.000 0.000 0.217 187 N C 0.011 175.540 175.510 0.032 0.000 1.223 187 N CA -0.165 52.874 53.050 -0.018 0.000 0.896 187 N CB -0.760 37.742 38.487 0.025 0.000 1.064 187 N HN 0.290 nan 8.380 nan 0.000 0.518 188 D N 0.641 121.074 120.400 0.056 0.000 2.697 188 D HA -0.273 4.367 4.640 0.000 0.000 0.235 188 D C -0.635 175.693 176.300 0.046 0.000 1.167 188 D CA 0.700 54.732 54.000 0.053 0.000 0.656 188 D CB -1.787 39.015 40.800 0.005 0.000 1.025 188 D HN 0.581 nan 8.370 nan 0.000 0.419 189 H N -0.222 118.853 119.070 0.009 0.000 3.001 189 H HA 0.384 4.941 4.556 0.000 0.000 0.334 189 H C 1.736 177.069 175.328 0.007 0.000 1.034 189 H CA 2.035 58.086 56.048 0.006 0.000 1.420 189 H CB 0.265 30.032 29.762 0.009 0.000 1.405 189 H HN 0.483 nan 8.280 nan 0.000 0.593 190 G N 2.851 111.294 108.800 -0.595 0.000 2.660 190 G HA2 -0.434 3.526 3.960 0.000 0.000 0.321 190 G HA3 -0.434 3.526 3.960 0.000 0.000 0.321 190 G C 1.466 176.292 174.900 -0.124 0.000 1.246 190 G CA 1.328 46.239 45.100 -0.315 0.000 1.000 190 G HN 1.062 nan 8.290 nan 0.000 0.550 191 S N 0.964 116.635 115.700 -0.048 0.000 2.537 191 S HA 0.402 4.872 4.470 0.000 0.000 0.240 191 S C 1.512 176.104 174.600 -0.013 0.000 0.981 191 S CA 1.188 59.375 58.200 -0.023 0.000 0.948 191 S CB -0.352 62.848 63.200 0.000 0.000 0.759 191 S HN 2.718 nan 8.310 nan 0.000 0.531 192 G N 0.035 108.833 108.800 -0.004 0.000 2.528 192 G HA2 0.213 4.173 3.960 0.000 0.000 0.681 192 G HA3 0.213 4.173 3.960 0.000 0.000 0.681 192 G C -1.603 173.324 174.900 0.044 0.000 1.340 192 G CA -1.082 44.023 45.100 0.008 0.000 0.855 192 G HN 0.243 nan 8.290 nan 0.000 0.649 193 E N 0.598 120.832 120.200 0.056 0.000 2.317 193 E HA 0.394 4.744 4.350 0.000 0.000 0.270 193 E C -0.994 175.664 176.600 0.097 0.000 0.899 193 E CA -0.741 55.716 56.400 0.095 0.000 0.814 193 E CB 1.844 31.624 29.700 0.134 0.000 1.296 193 E HN 0.341 nan 8.360 nan 0.000 0.404 194 D N 0.986 121.418 120.400 0.053 0.000 2.433 194 D HA 0.136 4.776 4.640 0.000 0.000 0.211 194 D C -0.135 176.178 176.300 0.022 0.000 1.114 194 D CA 0.176 54.167 54.000 -0.015 0.000 0.837 194 D CB 0.455 41.193 40.800 -0.103 0.000 0.984 194 D HN 0.231 nan 8.370 nan 0.000 0.505 195 c N 0.122 118.759 118.600 0.063 0.000 2.505 195 c HA 0.741 5.311 4.570 0.000 0.000 0.358 195 c C 0.054 174.245 174.090 0.169 0.000 1.226 195 c CA -0.630 55.674 56.329 -0.041 0.000 1.900 195 c CB 2.147 44.548 42.510 -0.180 0.000 2.306 195 c HN -0.089 nan 8.230 nan 0.000 0.512 196 V N 1.496 121.458 119.914 0.080 0.000 2.656 196 V HA 0.722 4.842 4.120 0.000 0.000 0.307 196 V C -0.088 175.954 176.094 -0.086 0.000 1.051 196 V CA -0.289 62.007 62.300 -0.007 0.000 0.893 196 V CB 2.115 33.783 31.823 -0.258 0.000 0.999 196 V HN 1.048 nan 8.190 nan 0.000 0.426 197 T N 1.406 115.877 114.554 -0.137 0.000 2.893 197 T HA 0.703 5.053 4.350 0.000 0.000 0.291 197 T C -0.584 173.991 174.700 -0.208 0.000 1.028 197 T CA -0.513 61.466 62.100 -0.202 0.000 0.995 197 T CB 1.997 70.725 68.868 -0.233 0.000 1.051 197 T HN 0.598 nan 8.240 nan 0.000 0.470 198 I N 4.385 124.828 120.570 -0.212 0.000 2.301 198 I HA 0.379 4.549 4.170 0.000 0.000 0.292 198 I C 0.661 176.750 176.117 -0.047 0.000 1.046 198 I CA -0.845 60.390 61.300 -0.109 0.000 1.282 198 I CB 0.253 38.182 38.000 -0.117 0.000 1.409 198 I HN 0.754 nan 8.210 nan 0.000 0.484 199 V N 3.933 123.852 119.914 0.008 0.000 3.766 199 V HA 0.119 4.239 4.120 0.000 0.000 0.286 199 V C 0.346 176.440 176.094 0.001 0.000 1.055 199 V CA -0.128 62.172 62.300 -0.001 0.000 1.060 199 V CB 0.238 32.074 31.823 0.021 0.000 1.210 199 V HN 0.683 nan 8.190 nan 0.000 0.457 200 D N 2.172 122.570 120.400 -0.003 0.000 2.856 200 D HA 0.168 4.808 4.640 0.000 0.000 0.242 200 D C 0.696 177.000 176.300 0.007 0.000 1.226 200 D CA 0.794 54.794 54.000 -0.001 0.000 0.855 200 D CB -0.900 39.897 40.800 -0.006 0.000 1.065 200 D HN 0.842 nan 8.370 nan 0.000 0.462 201 N N -1.957 116.753 118.700 0.017 0.000 2.170 201 N HA 0.038 4.778 4.740 0.000 0.000 0.230 201 N C 1.116 176.644 175.510 0.029 0.000 1.402 201 N CA 0.186 53.247 53.050 0.019 0.000 0.830 201 N CB 0.008 38.503 38.487 0.014 0.000 1.259 201 N HN 0.173 nan 8.380 nan 0.000 0.532 202 G N 1.423 110.252 108.800 0.047 0.000 2.396 202 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 202 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 202 G C 0.032 174.999 174.900 0.112 0.000 1.069 202 G CA 0.544 45.688 45.100 0.074 0.000 0.633 202 G HN 0.275 nan 8.290 nan 0.000 0.517 203 L N 0.151 121.417 121.223 0.071 0.000 2.482 203 L HA 0.393 4.733 4.340 0.000 0.000 0.273 203 L C 0.791 177.803 176.870 0.237 0.000 1.228 203 L CA -0.453 54.424 54.840 0.062 0.000 0.827 203 L CB 0.194 42.278 42.059 0.040 0.000 1.099 203 L HN 0.263 nan 8.230 nan 0.000 0.494 204 W N 1.061 122.286 121.300 -0.126 0.000 2.509 204 W HA 0.458 5.119 4.660 0.000 0.000 0.351 204 W C -0.105 176.464 176.519 0.084 0.000 1.107 204 W CA -0.870 56.370 57.345 -0.175 0.000 1.264 204 W CB 0.766 29.833 29.460 -0.654 0.000 1.312 204 W HN 0.335 nan 8.180 nan 0.000 0.608 205 N N 1.318 120.233 118.700 0.358 0.000 2.452 205 N HA 0.109 4.849 4.740 0.000 0.000 0.277 205 N C -1.712 173.982 175.510 0.307 0.000 1.078 205 N CA -0.460 52.791 53.050 0.336 0.000 0.947 205 N CB 1.201 39.779 38.487 0.153 0.000 1.655 205 N HN 0.339 nan 8.380 nan 0.000 0.490 206 D N 3.021 123.612 120.400 0.317 0.000 2.304 206 D HA 0.406 5.046 4.640 0.000 0.000 0.250 206 D C 0.436 176.840 176.300 0.174 0.000 1.107 206 D CA -0.150 54.005 54.000 0.258 0.000 0.885 206 D CB 0.957 41.922 40.800 0.275 0.000 1.192 206 D HN 0.606 nan 8.370 nan 0.000 0.436 207 I N -2.435 118.236 120.570 0.168 0.000 3.264 207 I HA 0.467 4.637 4.170 0.000 0.000 0.315 207 I C -0.188 176.029 176.117 0.167 0.000 1.154 207 I CA -1.332 60.049 61.300 0.135 0.000 0.962 207 I CB 1.935 39.981 38.000 0.077 0.000 1.265 207 I HN 0.282 nan 8.210 nan 0.000 0.463 208 S N 0.594 116.384 115.700 0.150 0.000 2.549 208 S HA 0.119 4.589 4.470 0.000 0.000 0.283 208 S C 0.865 175.604 174.600 0.232 0.000 1.320 208 S CA -0.519 57.769 58.200 0.147 0.000 1.058 208 S CB 0.498 63.769 63.200 0.119 0.000 0.882 208 S HN 0.706 nan 8.310 nan 0.000 0.498 209 c N 3.990 122.673 118.600 0.140 0.000 2.456 209 c HA 0.055 4.625 4.570 0.000 0.000 0.279 209 c C 2.410 176.592 174.090 0.154 0.000 1.427 209 c CA 0.046 56.420 56.329 0.075 0.000 1.778 209 c CB -1.420 41.062 42.510 -0.046 0.000 1.842 209 c HN 0.865 nan 8.230 nan 0.000 0.531 210 Q N 0.864 120.762 119.800 0.163 0.000 2.331 210 Q HA 0.080 4.421 4.340 0.000 0.000 0.203 210 Q C 0.905 177.024 176.000 0.199 0.000 0.944 210 Q CA 0.656 56.547 55.803 0.146 0.000 0.892 210 Q CB -0.013 28.781 28.738 0.095 0.000 0.983 210 Q HN 0.610 nan 8.270 nan 0.000 0.482 211 K N 1.078 121.633 120.400 0.257 0.000 2.380 211 K HA 0.073 4.393 4.320 0.000 0.000 0.267 211 K C -0.373 176.395 176.600 0.281 0.000 0.990 211 K CA 0.287 56.698 56.287 0.207 0.000 0.946 211 K CB 0.399 32.977 32.500 0.130 0.000 0.937 211 K HN -0.051 nan 8.250 nan 0.000 0.491 212 K N 3.033 123.520 120.400 0.146 0.000 2.264 212 K HA 0.185 4.505 4.320 0.000 0.000 0.277 212 K C -0.353 176.259 176.600 0.020 0.000 1.067 212 K CA -0.472 55.903 56.287 0.147 0.000 0.900 212 K CB 0.835 33.390 32.500 0.092 0.000 1.124 212 K HN 0.213 nan 8.250 nan 0.000 0.469 213 K N 1.360 121.753 120.400 -0.012 0.000 2.350 213 K HA 0.319 4.639 4.320 0.000 0.000 0.241 213 K C -0.310 176.274 176.600 -0.026 0.000 0.994 213 K CA -0.811 55.327 56.287 -0.249 0.000 0.839 213 K CB 1.772 33.692 32.500 -0.967 0.000 1.244 213 K HN 0.377 nan 8.250 nan 0.000 0.443 214 T N 1.489 116.016 114.554 -0.046 0.000 2.908 214 T HA 0.145 4.495 4.350 0.000 0.000 0.301 214 T C 0.137 174.875 174.700 0.062 0.000 1.019 214 T CA -0.039 62.074 62.100 0.021 0.000 1.152 214 T CB 0.249 69.125 68.868 0.013 0.000 0.966 214 T HN 0.518 nan 8.240 nan 0.000 0.540 215 A N 3.877 126.738 122.820 0.068 0.000 2.347 215 A HA 0.542 4.862 4.320 0.000 0.000 0.287 215 A C -0.155 177.437 177.584 0.013 0.000 1.199 215 A CA -0.552 51.525 52.037 0.066 0.000 0.851 215 A CB 0.173 19.202 19.000 0.047 0.000 1.118 215 A HN 0.691 nan 8.150 nan 0.000 0.525 216 V N 3.357 123.282 119.914 0.019 0.000 2.443 216 V HA 0.252 4.372 4.120 0.000 0.000 0.293 216 V C -0.159 175.937 176.094 0.003 0.000 1.021 216 V CA -0.656 61.645 62.300 0.002 0.000 0.848 216 V CB 0.989 32.799 31.823 -0.023 0.000 0.998 216 V HN 1.015 nan 8.190 nan 0.000 0.424 217 c N 3.670 122.260 118.600 -0.017 0.000 2.364 217 c HA 0.690 5.260 4.570 0.000 0.000 0.356 217 c C 0.289 174.235 174.090 -0.240 0.000 1.201 217 c CA -0.584 55.647 56.329 -0.164 0.000 2.227 217 c CB 1.061 43.436 42.510 -0.225 0.000 2.387 217 c HN 0.955 nan 8.230 nan 0.000 0.546 218 E N 0.671 120.575 120.200 -0.493 0.000 2.222 218 E HA 0.654 5.004 4.350 0.000 0.000 0.267 218 E C -1.827 174.187 176.600 -0.977 0.000 0.884 218 E CA -0.313 55.777 56.400 -0.517 0.000 0.764 218 E CB 0.997 30.611 29.700 -0.143 0.000 1.169 218 E HN 0.560 nan 8.360 nan 0.000 0.413 219 F N 3.528 123.171 119.950 -0.511 0.000 2.546 219 F HA 0.459 4.986 4.527 0.001 0.000 0.320 219 F C -1.949 173.735 175.800 -0.195 0.000 1.076 219 F CA -2.167 55.625 58.000 -0.347 0.000 0.928 219 F CB 1.607 40.333 39.000 -0.456 0.000 1.189 219 F HN 0.330 nan 8.300 nan 0.000 0.465 220 P HA 0.126 nan 4.420 nan 0.000 0.269 220 P C -0.531 176.835 177.300 0.110 0.000 1.217 220 P CA -0.151 62.981 63.100 0.053 0.000 0.783 220 P CB 0.653 32.382 31.700 0.048 0.000 0.898 221 A N 0.000 122.851 122.820 0.052 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.068 52.037 0.051 0.000 0.836 221 A CB 0.000 19.012 19.000 0.019 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486