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 2kmb_1_2 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 1.102 121.671 120.570 -0.002 0.000 2.163 74 I HA -0.280 3.892 4.170 0.004 0.000 0.243 74 I C 2.275 178.390 176.117 -0.002 0.000 1.085 74 I CA 2.149 63.448 61.300 -0.002 0.000 1.347 74 I CB -0.277 37.722 38.000 -0.002 0.000 1.044 74 I HN 0.455 nan 8.210 nan 0.000 0.408 75 E N 0.282 120.481 120.200 -0.002 0.000 2.153 75 E HA -0.156 4.197 4.350 0.004 0.000 0.194 75 E C 2.169 178.768 176.600 -0.002 0.000 0.988 75 E CA 1.019 57.417 56.400 -0.002 0.000 0.811 75 E CB -0.204 29.495 29.700 -0.002 0.000 0.746 75 E HN 0.304 nan 8.360 nan 0.000 0.466 76 V N 0.936 120.849 119.914 -0.002 0.000 2.379 76 V HA -0.215 3.908 4.120 0.004 0.000 0.245 76 V C 1.976 178.068 176.094 -0.003 0.000 1.044 76 V CA 1.568 63.867 62.300 -0.003 0.000 1.036 76 V CB -0.339 31.482 31.823 -0.002 0.000 0.664 76 V HN 0.195 nan 8.190 nan 0.000 0.453 77 K N -0.220 120.178 120.400 -0.003 0.000 2.063 77 K HA -0.202 4.121 4.320 0.004 0.000 0.208 77 K C 2.144 178.742 176.600 -0.003 0.000 1.048 77 K CA 1.527 57.812 56.287 -0.003 0.000 0.928 77 K CB -0.427 32.071 32.500 -0.003 0.000 0.713 77 K HN 0.256 nan 8.250 nan 0.000 0.442 78 L N 1.125 122.346 121.223 -0.003 0.000 2.017 78 L HA -0.162 4.180 4.340 0.004 0.000 0.208 78 L C 2.262 179.130 176.870 -0.003 0.000 1.073 78 L CA 1.854 56.693 54.840 -0.003 0.000 0.745 78 L CB -0.618 41.440 42.059 -0.002 0.000 0.894 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 A N -0.655 122.163 122.820 -0.003 0.000 1.902 79 A HA -0.253 4.070 4.320 0.004 0.000 0.217 79 A C 2.113 179.695 177.584 -0.004 0.000 1.181 79 A CA 2.129 54.164 52.037 -0.003 0.000 0.623 79 A CB -1.009 17.989 19.000 -0.003 0.000 0.818 79 A HN 0.694 nan 8.150 nan 0.000 0.443 80 N N -0.906 117.791 118.700 -0.004 0.000 2.166 80 N HA -0.113 4.629 4.740 0.004 0.000 0.186 80 N C 1.817 177.325 175.510 -0.004 0.000 1.019 80 N CA 1.517 54.564 53.050 -0.004 0.000 0.856 80 N CB -0.222 38.262 38.487 -0.004 0.000 0.993 80 N HN 0.472 nan 8.380 nan 0.000 0.426 81 M N 0.679 120.276 119.600 -0.004 0.000 2.200 81 M HA -0.099 4.384 4.480 0.004 0.000 0.265 81 M C 1.668 177.966 176.300 -0.004 0.000 1.066 81 M CA 1.297 56.595 55.300 -0.004 0.000 1.127 81 M CB 0.022 32.619 32.600 -0.004 0.000 1.379 81 M HN 0.118 nan 8.290 nan 0.000 0.420 82 E N 0.360 120.557 120.200 -0.004 0.000 2.110 82 E HA -0.163 4.189 4.350 0.004 0.000 0.193 82 E C 2.076 178.673 176.600 -0.005 0.000 0.988 82 E CA 1.215 57.612 56.400 -0.004 0.000 0.804 82 E CB -0.153 29.544 29.700 -0.004 0.000 0.745 82 E HN 0.514 nan 8.360 nan 0.000 0.458 83 A N 1.639 124.455 122.820 -0.005 0.000 1.898 83 A HA -0.206 4.117 4.320 0.004 0.000 0.216 83 A C 2.000 179.580 177.584 -0.007 0.000 1.181 83 A CA 1.166 53.200 52.037 -0.006 0.000 0.620 83 A CB -0.261 18.735 19.000 -0.006 0.000 0.819 83 A HN 0.082 nan 8.150 nan 0.000 0.442 84 E N -0.045 120.151 120.200 -0.006 0.000 2.077 84 E HA -0.171 4.182 4.350 0.004 0.000 0.193 84 E C 2.001 178.596 176.600 -0.007 0.000 0.989 84 E CA 1.209 57.605 56.400 -0.007 0.000 0.800 84 E CB -0.384 29.313 29.700 -0.006 0.000 0.746 84 E HN 0.733 nan 8.360 nan 0.000 0.452 85 I N 1.425 121.991 120.570 -0.007 0.000 2.179 85 I HA -0.300 3.873 4.170 0.004 0.000 0.242 85 I C 1.948 178.060 176.117 -0.007 0.000 1.088 85 I CA 1.185 62.481 61.300 -0.007 0.000 1.357 85 I CB -0.394 37.603 38.000 -0.006 0.000 1.051 85 I HN 0.108 nan 8.210 nan 0.000 0.409 86 N N -0.186 118.509 118.700 -0.007 0.000 2.166 86 N HA -0.160 4.583 4.740 0.004 0.000 0.186 86 N C 1.678 177.182 175.510 -0.010 0.000 1.019 86 N CA 1.724 54.770 53.050 -0.008 0.000 0.856 86 N CB -0.096 38.387 38.487 -0.008 0.000 0.993 86 N HN 0.280 nan 8.380 nan 0.000 0.426 87 T N 1.059 115.607 114.554 -0.010 0.000 2.777 87 T HA -0.067 4.286 4.350 0.004 0.000 0.266 87 T C 1.802 176.495 174.700 -0.012 0.000 1.040 87 T CA 0.578 62.671 62.100 -0.011 0.000 1.141 87 T CB -0.219 68.643 68.868 -0.011 0.000 0.868 87 T HN 0.061 nan 8.240 nan 0.000 0.444 88 L N 1.072 122.288 121.223 -0.011 0.000 2.083 88 L HA 0.013 4.355 4.340 0.004 0.000 0.209 88 L C 2.202 179.065 176.870 -0.012 0.000 1.083 88 L CA 1.741 56.574 54.840 -0.012 0.000 0.752 88 L CB -0.440 41.613 42.059 -0.010 0.000 0.899 88 L HN 0.134 nan 8.230 nan 0.000 0.433 89 K N -1.459 118.935 120.400 -0.011 0.000 2.057 89 K HA -0.082 4.240 4.320 0.004 0.000 0.206 89 K C 2.097 178.689 176.600 -0.014 0.000 1.050 89 K CA 1.484 57.764 56.287 -0.011 0.000 0.935 89 K CB -0.174 32.320 32.500 -0.009 0.000 0.715 89 K HN 0.234 nan 8.250 nan 0.000 0.439 90 S N 1.161 116.852 115.700 -0.014 0.000 2.368 90 S HA -0.144 4.329 4.470 0.004 0.000 0.224 90 S C 1.868 176.455 174.600 -0.020 0.000 1.029 90 S CA 1.162 59.351 58.200 -0.017 0.000 0.988 90 S CB -0.083 63.106 63.200 -0.017 0.000 0.838 90 S HN 0.271 nan 8.310 nan 0.000 0.462 91 K N 0.730 121.119 120.400 -0.019 0.000 2.057 91 K HA -0.080 4.242 4.320 0.004 0.000 0.207 91 K C 2.106 178.693 176.600 -0.021 0.000 1.049 91 K CA 1.048 57.323 56.287 -0.020 0.000 0.931 91 K CB -0.242 32.248 32.500 -0.017 0.000 0.714 91 K HN 0.212 nan 8.250 nan 0.000 0.440 92 L N 1.536 122.747 121.223 -0.020 0.000 2.093 92 L HA -0.108 4.234 4.340 0.004 0.000 0.208 92 L C 1.997 178.853 176.870 -0.023 0.000 1.085 92 L CA 1.801 56.628 54.840 -0.022 0.000 0.755 92 L CB -0.433 41.614 42.059 -0.020 0.000 0.904 92 L HN 0.164 nan 8.230 nan 0.000 0.435 93 E N -0.589 119.598 120.200 -0.022 0.000 2.110 93 E HA -0.234 4.118 4.350 0.004 0.000 0.193 93 E C 2.048 178.630 176.600 -0.029 0.000 0.988 93 E CA 1.361 57.748 56.400 -0.023 0.000 0.804 93 E CB -0.435 29.252 29.700 -0.021 0.000 0.745 93 E HN 0.446 nan 8.360 nan 0.000 0.458 94 L N 0.042 121.247 121.223 -0.031 0.000 2.046 94 L HA -0.127 4.215 4.340 0.004 0.000 0.208 94 L C 2.076 178.928 176.870 -0.031 0.000 1.077 94 L CA 2.052 56.869 54.840 -0.038 0.000 0.747 94 L CB -0.922 41.115 42.059 -0.038 0.000 0.896 94 L HN 0.106 nan 8.230 nan 0.000 0.432 95 T N -0.147 114.394 114.554 -0.022 0.000 2.720 95 T HA -0.179 4.173 4.350 0.004 0.000 0.268 95 T C 1.668 176.370 174.700 0.004 0.000 1.037 95 T CA 2.024 64.117 62.100 -0.011 0.000 1.144 95 T CB -0.538 68.318 68.868 -0.019 0.000 0.864 95 T HN 0.530 nan 8.240 nan 0.000 0.444 96 N N 0.496 119.188 118.700 -0.013 0.000 2.120 96 N HA -0.057 4.686 4.740 0.004 0.000 0.188 96 N C 1.992 177.490 175.510 -0.020 0.000 1.024 96 N CA 0.893 53.937 53.050 -0.009 0.000 0.852 96 N CB -0.024 38.447 38.487 -0.027 0.000 1.003 96 N HN 0.363 nan 8.380 nan 0.000 0.424 97 K N 0.548 120.924 120.400 -0.040 0.000 2.026 97 K HA -0.118 4.204 4.320 0.004 0.000 0.208 97 K C 1.949 178.518 176.600 -0.052 0.000 1.048 97 K CA 0.852 57.100 56.287 -0.066 0.000 0.929 97 K CB -0.257 32.198 32.500 -0.075 0.000 0.713 97 K HN 0.076 nan 8.250 nan 0.000 0.439 98 L N 1.128 122.335 121.223 -0.027 0.000 2.083 98 L HA -0.193 4.150 4.340 0.004 0.000 0.209 98 L C 2.355 179.264 176.870 0.064 0.000 1.083 98 L CA 1.814 56.663 54.840 0.015 0.000 0.752 98 L CB -0.696 41.367 42.059 0.008 0.000 0.899 98 L HN 0.317 nan 8.230 nan 0.000 0.433 99 H N -0.479 118.564 119.070 -0.045 0.000 2.293 99 H HA -0.142 4.416 4.556 0.004 0.000 0.300 99 H C 1.945 177.176 175.328 -0.161 0.000 1.082 99 H CA 1.558 57.569 56.048 -0.062 0.000 1.308 99 H CB 0.220 29.945 29.762 -0.062 0.000 1.375 99 H HN 0.444 nan 8.280 nan 0.000 0.495 100 A N 0.902 123.464 122.820 -0.430 0.000 1.908 100 A HA -0.219 4.103 4.320 0.004 0.000 0.218 100 A C 2.390 179.596 177.584 -0.632 0.000 1.181 100 A CA 1.598 53.066 52.037 -0.948 0.000 0.627 100 A CB -1.313 17.196 19.000 -0.819 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.445 101 F N 1.991 121.693 119.950 -0.413 0.000 2.102 101 F HA -0.210 4.319 4.527 0.004 0.000 0.298 101 F C 2.764 178.437 175.800 -0.212 0.000 1.105 101 F CA 2.192 60.038 58.000 -0.257 0.000 1.239 101 F CB -0.427 38.474 39.000 -0.165 0.000 0.991 101 F HN 0.317 nan 8.300 nan 0.000 0.474 102 S N -0.242 115.371 115.700 -0.145 0.000 2.442 102 S HA -0.170 4.302 4.470 0.004 0.000 0.236 102 S C 1.650 176.111 174.600 -0.232 0.000 1.007 102 S CA 1.136 59.221 58.200 -0.192 0.000 0.965 102 S CB -0.512 62.655 63.200 -0.054 0.000 0.773 102 S HN 0.348 nan 8.310 nan 0.000 0.504 103 M N 1.029 120.455 119.600 -0.290 0.000 2.505 103 M HA 0.309 4.792 4.480 0.004 0.000 0.230 103 M C 1.533 177.819 176.300 -0.025 0.000 1.153 103 M CA 0.423 55.649 55.300 -0.125 0.000 0.997 103 M CB -0.839 31.739 32.600 -0.037 0.000 1.606 103 M HN 0.650 nan 8.290 nan 0.000 0.481 104 G N 1.245 109.939 108.800 -0.177 0.000 2.141 104 G HA2 -0.256 3.706 3.960 0.004 0.000 0.242 104 G HA3 -0.256 3.706 3.960 0.004 0.000 0.242 104 G C 0.261 175.122 174.900 -0.066 0.000 0.982 104 G CA 0.126 45.153 45.100 -0.122 0.000 0.662 104 G HN 0.472 nan 8.290 nan 0.000 0.527 105 K N 0.902 121.206 120.400 -0.161 0.000 2.412 105 K HA 0.294 4.617 4.320 0.004 0.000 0.284 105 K C 0.437 177.012 176.600 -0.041 0.000 1.046 105 K CA -0.181 56.049 56.287 -0.094 0.000 0.999 105 K CB 0.287 32.586 32.500 -0.335 0.000 0.941 105 K HN 0.022 nan 8.250 nan 0.000 0.474 106 K N 1.989 122.397 120.400 0.014 0.000 2.098 106 K HA 0.148 4.470 4.320 0.004 0.000 0.257 106 K C -0.205 176.414 176.600 0.032 0.000 0.999 106 K CA -0.468 55.835 56.287 0.027 0.000 0.924 106 K CB 1.328 33.849 32.500 0.036 0.000 1.028 106 K HN 0.546 nan 8.250 nan 0.000 0.466 107 S N 0.457 116.182 115.700 0.042 0.000 2.544 107 S HA 0.170 4.642 4.470 0.004 0.000 0.290 107 S C 1.153 175.764 174.600 0.018 0.000 1.276 107 S CA 0.743 58.962 58.200 0.031 0.000 1.075 107 S CB -0.084 63.135 63.200 0.032 0.000 0.849 107 S HN 0.801 nan 8.310 nan 0.000 0.494 108 G N 2.407 111.213 108.800 0.010 0.000 2.187 108 G HA2 -0.246 3.717 3.960 0.004 0.000 0.261 108 G HA3 -0.246 3.717 3.960 0.004 0.000 0.261 108 G C -0.098 174.805 174.900 0.005 0.000 1.000 108 G CA 0.319 45.422 45.100 0.006 0.000 0.718 108 G HN 0.514 nan 8.290 nan 0.000 0.519 109 K N -0.025 120.378 120.400 0.006 0.000 2.328 109 K HA 0.459 4.782 4.320 0.004 0.000 0.246 109 K C 0.526 177.104 176.600 -0.038 0.000 0.955 109 K CA -0.893 55.394 56.287 0.000 0.000 0.817 109 K CB 1.505 34.023 32.500 0.030 0.000 1.208 109 K HN 0.244 nan 8.250 nan 0.000 0.432 110 K N 0.719 121.047 120.400 -0.120 0.000 2.319 110 K HA 0.097 4.419 4.320 0.004 0.000 0.265 110 K C -0.094 176.302 176.600 -0.341 0.000 1.000 110 K CA -0.132 55.991 56.287 -0.274 0.000 0.943 110 K CB 0.224 32.425 32.500 -0.498 0.000 0.950 110 K HN 0.314 nan 8.250 nan 0.000 0.485 111 F N 3.686 123.405 119.950 -0.385 0.000 2.391 111 F HA 0.319 4.849 4.527 0.005 0.000 0.359 111 F C -1.147 174.493 175.800 -0.266 0.000 1.122 111 F CA -1.418 56.450 58.000 -0.220 0.000 1.120 111 F CB -0.037 38.959 39.000 -0.006 0.000 1.142 111 F HN 0.240 nan 8.300 nan 0.000 0.483 112 F N 5.686 125.615 119.950 -0.035 0.000 2.443 112 F HA 0.672 5.201 4.527 0.003 0.000 0.335 112 F C -0.185 175.397 175.800 -0.362 0.000 1.104 112 F CA -1.039 56.846 58.000 -0.193 0.000 1.013 112 F CB 1.665 40.628 39.000 -0.061 0.000 1.136 112 F HN 0.315 nan 8.300 nan 0.000 0.470 113 V N 2.004 121.816 119.914 -0.170 0.000 3.048 113 V HA 0.770 4.892 4.120 0.004 0.000 0.303 113 V C -1.204 174.835 176.094 -0.092 0.000 1.214 113 V CA -0.129 62.061 62.300 -0.184 0.000 0.984 113 V CB 2.437 34.033 31.823 -0.378 0.000 1.054 113 V HN 0.865 nan 8.190 nan 0.000 0.430 114 T N 2.948 117.422 114.554 -0.133 0.000 2.903 114 T HA 0.447 4.800 4.350 0.004 0.000 0.299 114 T C 0.108 174.648 174.700 -0.267 0.000 1.093 114 T CA 0.009 61.989 62.100 -0.200 0.000 1.002 114 T CB 1.524 70.220 68.868 -0.287 0.000 1.127 114 T HN 0.996 nan 8.240 nan 0.000 0.488 115 N N 1.693 120.287 118.700 -0.177 0.000 2.236 115 N HA 0.071 4.814 4.740 0.004 0.000 0.196 115 N C 0.322 175.822 175.510 -0.016 0.000 1.114 115 N CA 0.089 53.092 53.050 -0.078 0.000 0.859 115 N CB -0.319 38.172 38.487 0.006 0.000 0.982 115 N HN 0.814 nan 8.380 nan 0.000 0.493 116 H N -1.151 117.935 119.070 0.026 0.000 3.109 116 H HA -0.154 4.404 4.556 0.004 0.000 0.245 116 H C -0.655 174.683 175.328 0.017 0.000 1.187 116 H CA 1.088 57.147 56.048 0.018 0.000 1.136 116 H CB -1.721 28.051 29.762 0.016 0.000 1.243 116 H HN 0.618 nan 8.280 nan 0.000 0.328 117 E N 1.120 121.372 120.200 0.087 0.000 2.266 117 E HA 0.379 4.732 4.350 0.004 0.000 0.277 117 E C 0.029 176.665 176.600 0.060 0.000 1.018 117 E CA -0.624 55.817 56.400 0.069 0.000 0.840 117 E CB 0.986 30.718 29.700 0.053 0.000 1.082 117 E HN 0.217 nan 8.360 nan 0.000 0.395 118 R N 4.586 125.120 120.500 0.056 0.000 2.346 118 R HA 0.496 4.839 4.340 0.004 0.000 0.311 118 R C -0.059 176.288 176.300 0.078 0.000 0.983 118 R CA -0.319 55.815 56.100 0.056 0.000 0.880 118 R CB 1.188 31.506 30.300 0.031 0.000 1.100 118 R HN 0.575 nan 8.270 nan 0.000 0.453 119 M N 0.139 119.815 119.600 0.127 0.000 2.773 119 M HA 0.550 5.032 4.480 0.004 0.000 0.270 119 M C -3.004 173.453 176.300 0.262 0.000 1.238 119 M CA -2.561 52.824 55.300 0.142 0.000 0.832 119 M CB 2.265 34.920 32.600 0.093 0.000 1.672 119 M HN 0.123 nan 8.290 nan 0.000 0.480 120 P HA 0.165 nan 4.420 nan 0.000 0.272 120 P C -0.043 177.318 177.300 0.101 0.000 1.230 120 P CA -0.280 62.962 63.100 0.236 0.000 0.788 120 P CB 0.337 32.107 31.700 0.117 0.000 0.949 121 F N 2.075 121.789 119.950 -0.393 0.000 2.120 121 F HA -0.259 4.270 4.527 0.003 0.000 0.300 121 F C 2.196 177.812 175.800 -0.307 0.000 1.095 121 F CA 2.517 60.075 58.000 -0.737 0.000 1.249 121 F CB -0.855 37.499 39.000 -1.075 0.000 0.995 121 F HN 0.286 nan 8.300 nan 0.000 0.480 122 S N -0.411 115.170 115.700 -0.198 0.000 2.382 122 S HA -0.228 4.245 4.470 0.004 0.000 0.228 122 S C 1.969 176.447 174.600 -0.203 0.000 1.027 122 S CA 1.331 59.409 58.200 -0.202 0.000 0.991 122 S CB -0.639 62.519 63.200 -0.069 0.000 0.823 122 S HN 0.498 nan 8.310 nan 0.000 0.469 123 K N 0.759 121.077 120.400 -0.135 0.000 2.103 123 K HA 0.087 4.409 4.320 0.004 0.000 0.204 123 K C 2.156 178.679 176.600 -0.129 0.000 1.052 123 K CA 1.137 57.369 56.287 -0.092 0.000 0.945 123 K CB -0.469 32.016 32.500 -0.025 0.000 0.722 123 K HN 0.266 nan 8.250 nan 0.000 0.443 124 V N 2.199 122.009 119.914 -0.174 0.000 2.287 124 V HA -0.273 3.849 4.120 0.004 0.000 0.248 124 V C 2.134 178.062 176.094 -0.277 0.000 1.053 124 V CA 1.732 63.925 62.300 -0.180 0.000 1.027 124 V CB -0.421 31.312 31.823 -0.149 0.000 0.646 124 V HN 0.288 nan 8.190 nan 0.000 0.447 125 K N 0.117 120.238 120.400 -0.465 0.000 2.057 125 K HA -0.152 4.170 4.320 0.004 0.000 0.207 125 K C 2.330 178.796 176.600 -0.223 0.000 1.049 125 K CA 1.533 57.578 56.287 -0.402 0.000 0.931 125 K CB -0.422 31.779 32.500 -0.497 0.000 0.714 125 K HN 0.487 nan 8.250 nan 0.000 0.440 126 A N 1.410 124.121 122.820 -0.181 0.000 1.898 126 A HA -0.156 4.167 4.320 0.004 0.000 0.216 126 A C 2.085 179.622 177.584 -0.079 0.000 1.181 126 A CA 1.080 53.052 52.037 -0.108 0.000 0.620 126 A CB -0.507 18.442 19.000 -0.084 0.000 0.819 126 A HN 0.205 nan 8.150 nan 0.000 0.442 127 L N 0.022 121.198 121.223 -0.078 0.000 1.994 127 L HA -0.175 4.167 4.340 0.004 0.000 0.208 127 L C 2.511 179.358 176.870 -0.038 0.000 1.071 127 L CA 2.243 57.056 54.840 -0.044 0.000 0.745 127 L CB -1.022 41.016 42.059 -0.035 0.000 0.892 127 L HN 0.486 nan 8.230 nan 0.000 0.431 128 c N -1.116 117.437 118.600 -0.078 0.000 2.422 128 c HA -0.108 4.465 4.570 0.004 0.000 0.279 128 c C 2.877 176.919 174.090 -0.080 0.000 1.305 128 c CA 1.078 57.347 56.329 -0.099 0.000 1.757 128 c CB -1.263 41.141 42.510 -0.177 0.000 1.962 128 c HN 0.619 nan 8.230 nan 0.000 0.499 129 S N 0.106 115.760 115.700 -0.076 0.000 2.383 129 S HA -0.182 4.290 4.470 0.004 0.000 0.227 129 S C 1.830 176.425 174.600 -0.009 0.000 1.026 129 S CA 1.151 59.321 58.200 -0.050 0.000 0.981 129 S CB -0.379 62.786 63.200 -0.058 0.000 0.818 129 S HN 0.750 nan 8.310 nan 0.000 0.472 130 E N 0.831 121.029 120.200 -0.004 0.000 2.204 130 E HA -0.045 4.307 4.350 0.004 0.000 0.194 130 E C 1.274 177.903 176.600 0.048 0.000 0.989 130 E CA 0.657 57.066 56.400 0.015 0.000 0.824 130 E CB -0.022 29.682 29.700 0.007 0.000 0.756 130 E HN 0.442 nan 8.360 nan 0.000 0.477 131 L N 0.245 121.519 121.223 0.086 0.000 2.592 131 L HA 0.164 4.507 4.340 0.004 0.000 0.227 131 L C 0.104 177.133 176.870 0.265 0.000 1.127 131 L CA -0.172 54.776 54.840 0.180 0.000 0.884 131 L CB 0.214 42.450 42.059 0.295 0.000 1.065 131 L HN 0.049 nan 8.230 nan 0.000 0.457 132 R N -0.063 120.526 120.500 0.148 0.000 3.532 132 R HA -0.125 4.217 4.340 0.004 0.000 0.284 132 R C 0.162 176.541 176.300 0.132 0.000 1.140 132 R CA 0.726 56.903 56.100 0.129 0.000 0.768 132 R CB -2.618 27.765 30.300 0.138 0.000 1.252 132 R HN 0.488 nan 8.270 nan 0.000 0.454 133 G N -1.013 107.753 108.800 -0.058 0.000 3.262 133 G HA2 0.791 4.753 3.960 0.004 0.000 0.229 133 G HA3 0.791 4.753 3.960 0.004 0.000 0.229 133 G C -0.356 174.346 174.900 -0.330 0.000 1.280 133 G CA 0.365 45.174 45.100 -0.485 0.000 0.951 133 G HN 0.289 nan 8.290 nan 0.000 0.589 134 T N -3.406 110.911 114.554 -0.395 0.000 2.843 134 T HA 0.551 4.903 4.350 0.004 0.000 0.302 134 T C -0.666 173.917 174.700 -0.195 0.000 1.232 134 T CA -0.604 61.363 62.100 -0.221 0.000 1.009 134 T CB 1.271 70.054 68.868 -0.141 0.000 1.254 134 T HN 0.640 nan 8.240 nan 0.000 0.504 135 V N 1.860 121.704 119.914 -0.118 0.000 2.585 135 V HA 0.476 4.598 4.120 0.004 0.000 0.296 135 V C 1.435 177.529 176.094 0.001 0.000 1.035 135 V CA -0.298 61.967 62.300 -0.059 0.000 1.084 135 V CB -0.168 31.643 31.823 -0.020 0.000 0.953 135 V HN 1.282 nan 8.190 nan 0.000 0.483 136 A N 6.660 129.495 122.820 0.025 0.000 2.587 136 A HA 0.341 4.664 4.320 0.004 0.000 0.235 136 A C -0.166 177.446 177.584 0.046 0.000 1.044 136 A CA 0.478 52.571 52.037 0.093 0.000 0.754 136 A CB -0.325 18.682 19.000 0.012 0.000 0.968 136 A HN 0.765 nan 8.150 nan 0.000 0.509 137 I N 4.275 124.907 120.570 0.104 0.000 2.468 137 I HA 0.292 4.465 4.170 0.004 0.000 0.285 137 I C -2.556 173.613 176.117 0.086 0.000 1.039 137 I CA -2.057 59.281 61.300 0.062 0.000 1.074 137 I CB 2.747 40.757 38.000 0.018 0.000 1.228 137 I HN 0.371 nan 8.210 nan 0.000 0.436 138 P HA 0.303 nan 4.420 nan 0.000 0.286 138 P C 0.014 177.445 177.300 0.218 0.000 1.321 138 P CA -0.595 62.592 63.100 0.144 0.000 0.790 138 P CB 0.743 32.626 31.700 0.305 0.000 0.897 139 R N 2.235 122.774 120.500 0.064 0.000 2.276 139 R HA 0.147 4.489 4.340 0.004 0.000 0.196 139 R C 0.418 176.658 176.300 -0.100 0.000 0.961 139 R CA 0.526 56.656 56.100 0.050 0.000 1.024 139 R CB -0.554 29.742 30.300 -0.006 0.000 0.940 139 R HN 0.638 nan 8.270 nan 0.000 0.480 140 N N -3.037 115.402 118.700 -0.434 0.000 3.179 140 N HA 0.204 4.947 4.740 0.004 0.000 0.250 140 N C 0.070 174.938 175.510 -1.071 0.000 1.507 140 N CA -0.078 52.489 53.050 -0.806 0.000 0.883 140 N CB 0.166 38.469 38.487 -0.307 0.000 1.435 140 N HN -0.217 nan 8.380 nan 0.000 0.532 141 A N -0.373 121.968 122.820 -0.799 0.000 1.972 141 A HA -0.110 4.212 4.320 0.004 0.000 0.219 141 A C 1.463 178.935 177.584 -0.187 0.000 1.169 141 A CA 1.727 53.539 52.037 -0.374 0.000 0.635 141 A CB -0.904 18.026 19.000 -0.117 0.000 0.810 141 A HN 0.738 nan 8.150 nan 0.000 0.446 142 E N 0.355 120.461 120.200 -0.157 0.000 2.072 142 E HA -0.141 4.211 4.350 0.004 0.000 0.191 142 E C 1.917 178.495 176.600 -0.037 0.000 0.985 142 E CA 1.555 57.916 56.400 -0.066 0.000 0.801 142 E CB -0.272 29.404 29.700 -0.039 0.000 0.750 142 E HN 0.763 nan 8.360 nan 0.000 0.452 143 E N 0.084 120.250 120.200 -0.056 0.000 2.152 143 E HA -0.123 4.229 4.350 0.004 0.000 0.192 143 E C 1.799 178.329 176.600 -0.116 0.000 0.983 143 E CA 0.751 57.154 56.400 0.006 0.000 0.818 143 E CB -0.128 29.619 29.700 0.077 0.000 0.758 143 E HN 0.167 nan 8.360 nan 0.000 0.467 144 N N 1.430 120.074 118.700 -0.093 0.000 2.120 144 N HA -0.186 4.557 4.740 0.004 0.000 0.188 144 N C 1.728 177.225 175.510 -0.021 0.000 1.024 144 N CA 1.216 54.273 53.050 0.012 0.000 0.852 144 N CB 0.098 38.690 38.487 0.175 0.000 1.003 144 N HN -0.034 nan 8.380 nan 0.000 0.424 145 K N -0.287 120.097 120.400 -0.027 0.000 2.062 145 K HA 0.008 4.330 4.320 0.004 0.000 0.205 145 K C 1.878 178.458 176.600 -0.032 0.000 1.051 145 K CA 1.027 57.304 56.287 -0.016 0.000 0.941 145 K CB -0.188 32.309 32.500 -0.006 0.000 0.719 145 K HN 0.221 nan 8.250 nan 0.000 0.440 146 A N 1.364 124.161 122.820 -0.038 0.000 1.883 146 A HA -0.165 4.157 4.320 0.004 0.000 0.217 146 A C 2.063 179.575 177.584 -0.120 0.000 1.186 146 A CA 1.595 53.629 52.037 -0.004 0.000 0.624 146 A CB -0.612 18.470 19.000 0.136 0.000 0.822 146 A HN 0.339 nan 8.150 nan 0.000 0.444 147 I N -0.688 119.665 120.570 -0.362 0.000 2.252 147 I HA -0.289 3.883 4.170 0.004 0.000 0.245 147 I C 2.791 178.802 176.117 -0.176 0.000 1.102 147 I CA 1.659 62.699 61.300 -0.435 0.000 1.385 147 I CB -0.407 37.251 38.000 -0.570 0.000 1.064 147 I HN 0.551 nan 8.210 nan 0.000 0.414 148 Q N 1.567 121.303 119.800 -0.107 0.000 2.077 148 Q HA -0.278 4.065 4.340 0.004 0.000 0.206 148 Q C 1.987 177.975 176.000 -0.020 0.000 0.989 148 Q CA 2.423 58.201 55.803 -0.041 0.000 0.853 148 Q CB -0.098 28.635 28.738 -0.009 0.000 0.907 148 Q HN 0.692 nan 8.270 nan 0.000 0.418 149 E N -0.837 119.356 120.200 -0.012 0.000 2.216 149 E HA -0.089 4.263 4.350 0.004 0.000 0.192 149 E C 1.959 178.578 176.600 0.032 0.000 0.988 149 E CA 1.038 57.447 56.400 0.014 0.000 0.834 149 E CB -0.037 29.675 29.700 0.020 0.000 0.772 149 E HN 0.197 nan 8.360 nan 0.000 0.479 150 V N 1.715 121.640 119.914 0.019 0.000 2.346 150 V HA -0.166 3.957 4.120 0.004 0.000 0.244 150 V C 2.512 178.626 176.094 0.032 0.000 1.037 150 V CA 1.762 64.083 62.300 0.035 0.000 1.029 150 V CB -0.384 31.458 31.823 0.032 0.000 0.663 150 V HN 0.442 nan 8.190 nan 0.000 0.454 151 A N -1.045 121.774 122.820 -0.001 0.000 1.855 151 A HA -0.198 4.125 4.320 0.004 0.000 0.215 151 A C 1.786 179.413 177.584 0.072 0.000 1.191 151 A CA 2.027 54.071 52.037 0.012 0.000 0.613 151 A CB -0.280 18.701 19.000 -0.031 0.000 0.829 151 A HN 0.558 nan 8.150 nan 0.000 0.442 152 K N -2.251 118.175 120.400 0.043 0.000 3.595 152 K HA -0.191 4.131 4.320 0.004 0.000 0.284 152 K C 0.326 176.938 176.600 0.020 0.000 1.150 152 K CA 1.595 57.905 56.287 0.039 0.000 1.056 152 K CB -2.255 30.281 32.500 0.060 0.000 1.354 152 K HN 0.773 nan 8.250 nan 0.000 0.448 153 T N -2.993 111.572 114.554 0.017 0.000 2.742 153 T HA 0.509 4.861 4.350 0.004 0.000 0.282 153 T C -0.156 174.524 174.700 -0.032 0.000 1.025 153 T CA -0.862 61.235 62.100 -0.005 0.000 1.020 153 T CB 1.854 70.725 68.868 0.004 0.000 1.317 153 T HN -0.045 nan 8.240 nan 0.000 0.538 154 S N 0.811 116.477 115.700 -0.057 0.000 2.498 154 S HA 0.571 5.044 4.470 0.004 0.000 0.281 154 S C 0.065 174.576 174.600 -0.148 0.000 1.265 154 S CA -0.625 57.514 58.200 -0.102 0.000 1.071 154 S CB -0.244 62.885 63.200 -0.119 0.000 0.894 154 S HN 1.028 nan 8.310 nan 0.000 0.491 155 A N 3.078 125.803 122.820 -0.159 0.000 2.435 155 A HA 0.789 5.112 4.320 0.004 0.000 0.304 155 A C -0.749 176.741 177.584 -0.156 0.000 1.064 155 A CA -0.744 51.203 52.037 -0.150 0.000 0.727 155 A CB 0.588 19.545 19.000 -0.072 0.000 1.284 155 A HN 0.555 nan 8.150 nan 0.000 0.415 156 F N 0.683 120.632 119.950 -0.001 0.000 2.459 156 F HA 0.443 4.972 4.527 0.004 0.000 0.346 156 F C 0.561 176.350 175.800 -0.018 0.000 1.128 156 F CA 0.289 58.307 58.000 0.030 0.000 1.268 156 F CB 0.604 39.761 39.000 0.262 0.000 1.161 156 F HN 0.339 nan 8.300 nan 0.000 0.583 157 L N 1.063 122.378 121.223 0.153 0.000 2.322 157 L HA 0.494 4.836 4.340 0.004 0.000 0.269 157 L C 0.873 177.826 176.870 0.139 0.000 1.012 157 L CA -1.011 53.815 54.840 -0.024 0.000 0.815 157 L CB 1.615 43.443 42.059 -0.385 0.000 1.295 157 L HN 0.713 nan 8.230 nan 0.000 0.438 158 G N 2.606 111.491 108.800 0.140 0.000 3.401 158 G HA2 0.433 4.395 3.960 0.004 0.000 0.251 158 G HA3 0.433 4.395 3.960 0.004 0.000 0.251 158 G C -0.179 174.855 174.900 0.222 0.000 0.960 158 G CA 0.113 45.364 45.100 0.251 0.000 1.900 158 G HN 0.333 nan 8.290 nan 0.000 0.645 159 I N 0.565 121.187 120.570 0.087 0.000 2.656 159 I HA 0.526 4.698 4.170 0.004 0.000 0.292 159 I C -0.239 175.892 176.117 0.024 0.000 1.144 159 I CA -0.770 60.567 61.300 0.061 0.000 1.038 159 I CB 2.841 40.816 38.000 -0.040 0.000 1.244 159 I HN 0.188 nan 8.210 nan 0.000 0.420 160 T N -0.278 114.343 114.554 0.112 0.000 2.843 160 T HA 0.411 4.764 4.350 0.004 0.000 0.302 160 T C -1.147 173.537 174.700 -0.027 0.000 1.232 160 T CA -0.726 61.412 62.100 0.064 0.000 1.009 160 T CB 2.154 70.963 68.868 -0.099 0.000 1.254 160 T HN 0.672 nan 8.240 nan 0.000 0.504 161 D N -0.284 119.942 120.400 -0.290 0.000 2.891 161 D HA 0.192 4.835 4.640 0.004 0.000 0.312 161 D C 0.549 176.672 176.300 -0.295 0.000 1.354 161 D CA -0.461 53.214 54.000 -0.541 0.000 0.838 161 D CB 0.219 40.233 40.800 -1.309 0.000 1.117 161 D HN 0.767 nan 8.370 nan 0.000 0.473 162 E N -0.180 119.922 120.200 -0.164 0.000 2.150 162 E HA -0.089 4.264 4.350 0.004 0.000 0.193 162 E C 1.821 178.368 176.600 -0.090 0.000 0.985 162 E CA 0.779 57.117 56.400 -0.104 0.000 0.814 162 E CB 0.394 30.060 29.700 -0.057 0.000 0.752 162 E HN 0.143 nan 8.360 nan 0.000 0.466 163 V N 0.460 120.321 119.914 -0.089 0.000 2.239 163 V HA -0.095 4.027 4.120 0.004 0.000 0.242 163 V C 1.052 177.098 176.094 -0.081 0.000 1.038 163 V CA 1.344 63.604 62.300 -0.067 0.000 1.002 163 V CB 0.023 31.817 31.823 -0.049 0.000 0.641 163 V HN 0.134 nan 8.190 nan 0.000 0.449 164 T N 0.535 115.025 114.554 -0.107 0.000 2.833 164 T HA 0.327 4.679 4.350 0.004 0.000 0.297 164 T C -0.582 174.017 174.700 -0.167 0.000 1.015 164 T CA -0.300 61.735 62.100 -0.107 0.000 0.963 164 T CB 1.465 70.286 68.868 -0.078 0.000 0.955 164 T HN 0.370 nan 8.240 nan 0.000 0.449 165 E N 2.061 122.165 120.200 -0.159 0.000 2.694 165 E HA 0.281 4.633 4.350 0.004 0.000 0.250 165 E C 1.381 177.857 176.600 -0.206 0.000 0.963 165 E CA 1.676 57.956 56.400 -0.199 0.000 0.949 165 E CB -0.416 29.206 29.700 -0.130 0.000 0.911 165 E HN 0.910 nan 8.360 nan 0.000 0.500 166 G N 4.098 112.706 108.800 -0.320 0.000 2.234 166 G HA2 -0.241 3.721 3.960 0.004 0.000 0.235 166 G HA3 -0.241 3.721 3.960 0.004 0.000 0.235 166 G C -0.130 174.678 174.900 -0.153 0.000 0.997 166 G CA 0.174 45.159 45.100 -0.192 0.000 0.623 166 G HN 0.519 nan 8.290 nan 0.000 0.514 167 Q N 0.509 120.162 119.800 -0.245 0.000 2.465 167 Q HA 0.544 4.886 4.340 0.004 0.000 0.237 167 Q C -0.589 175.289 176.000 -0.203 0.000 1.051 167 Q CA -0.355 55.376 55.803 -0.121 0.000 0.874 167 Q CB 0.274 28.960 28.738 -0.086 0.000 1.207 167 Q HN 0.360 nan 8.270 nan 0.000 0.508 168 F N 2.646 122.612 119.950 0.026 0.000 2.427 168 F HA 0.301 4.830 4.527 0.003 0.000 0.352 168 F C 0.671 176.412 175.800 -0.098 0.000 1.100 168 F CA 0.087 58.094 58.000 0.011 0.000 1.191 168 F CB 0.678 39.755 39.000 0.129 0.000 1.128 168 F HN 0.198 nan 8.300 nan 0.000 0.533 169 M N 3.466 123.078 119.600 0.021 0.000 2.535 169 M HA 0.336 4.819 4.480 0.004 0.000 0.314 169 M C -0.929 175.337 176.300 -0.057 0.000 1.153 169 M CA -1.038 54.217 55.300 -0.075 0.000 0.924 169 M CB 1.725 34.320 32.600 -0.008 0.000 1.710 169 M HN 0.368 nan 8.290 nan 0.000 0.451 170 Y N 0.202 120.572 120.300 0.117 0.000 2.336 170 Y HA 0.161 4.713 4.550 0.003 0.000 0.331 170 Y C 1.686 177.638 175.900 0.087 0.000 1.211 170 Y CA -0.396 57.763 58.100 0.099 0.000 1.346 170 Y CB 0.226 38.739 38.460 0.089 0.000 1.271 170 Y HN 0.536 nan 8.280 nan 0.000 0.538 171 V N -1.328 118.745 119.914 0.265 0.000 2.720 171 V HA -0.187 3.936 4.120 0.004 0.000 0.256 171 V C 1.207 177.379 176.094 0.130 0.000 1.082 171 V CA 2.056 64.464 62.300 0.181 0.000 1.101 171 V CB -1.418 30.516 31.823 0.185 0.000 0.693 171 V HN 0.937 nan 8.190 nan 0.000 0.479 172 T N -2.204 112.436 114.554 0.142 0.000 3.107 172 T HA 0.548 4.901 4.350 0.004 0.000 0.249 172 T C 0.970 175.733 174.700 0.105 0.000 1.096 172 T CA 0.438 62.589 62.100 0.086 0.000 1.012 172 T CB -0.229 68.661 68.868 0.036 0.000 0.977 172 T HN 1.792 nan 8.240 nan 0.000 0.527 173 G N -0.560 108.338 108.800 0.163 0.000 2.674 173 G HA2 0.464 4.426 3.960 0.004 0.000 0.686 173 G HA3 0.464 4.426 3.960 0.004 0.000 0.686 173 G C -0.046 175.001 174.900 0.245 0.000 1.195 173 G CA -0.587 44.606 45.100 0.156 0.000 0.776 173 G HN 1.792 nan 8.290 nan 0.000 0.654 174 G N 0.319 109.239 108.800 0.200 0.000 2.650 174 G HA2 0.344 4.307 3.960 0.004 0.000 0.686 174 G HA3 0.344 4.307 3.960 0.004 0.000 0.686 174 G C -0.196 174.797 174.900 0.155 0.000 1.205 174 G CA 0.041 45.282 45.100 0.235 0.000 0.781 174 G HN 1.122 nan 8.290 nan 0.000 0.648 175 R N -0.249 120.309 120.500 0.097 0.000 2.539 175 R HA 0.443 4.786 4.340 0.004 0.000 0.275 175 R C 0.629 176.857 176.300 -0.118 0.000 1.077 175 R CA -0.804 55.292 56.100 -0.008 0.000 1.097 175 R CB 0.929 31.256 30.300 0.045 0.000 1.018 175 R HN 0.582 nan 8.270 nan 0.000 0.483 176 L N 2.678 123.760 121.223 -0.235 0.000 2.534 176 L HA -0.039 4.303 4.340 0.004 0.000 0.271 176 L C 1.035 177.941 176.870 0.061 0.000 1.178 176 L CA 0.972 55.657 54.840 -0.259 0.000 0.907 176 L CB 0.813 42.854 42.059 -0.030 0.000 1.164 176 L HN 0.849 nan 8.230 nan 0.000 0.482 177 T N 2.471 117.166 114.554 0.234 0.000 3.535 177 T HA 0.085 4.438 4.350 0.004 0.000 0.223 177 T C 0.440 175.259 174.700 0.197 0.000 0.933 177 T CA 0.106 62.344 62.100 0.230 0.000 1.445 177 T CB -0.722 68.312 68.868 0.277 0.000 1.286 177 T HN 0.365 nan 8.240 nan 0.000 0.436 178 Y N 3.756 124.144 120.300 0.146 0.000 2.511 178 Y HA 0.427 4.979 4.550 0.004 0.000 0.332 178 Y C -0.036 175.807 175.900 -0.095 0.000 1.177 178 Y CA -0.355 57.760 58.100 0.025 0.000 1.422 178 Y CB 0.371 38.863 38.460 0.053 0.000 1.271 178 Y HN 0.675 nan 8.280 nan 0.000 0.550 179 S N 3.632 118.574 115.700 -1.265 0.000 2.579 179 S HA 0.434 4.906 4.470 0.004 0.000 0.272 179 S C -1.253 172.088 174.600 -2.098 0.000 1.141 179 S CA -1.097 56.062 58.200 -1.734 0.000 0.843 179 S CB 1.787 64.467 63.200 -0.866 0.000 1.122 179 S HN 0.706 nan 8.310 nan 0.000 0.468 180 N N 0.289 117.430 118.700 -2.598 0.000 2.673 180 N HA 0.324 5.066 4.740 0.004 0.000 0.265 180 N C -1.808 173.039 175.510 -1.106 0.000 1.709 180 N CA -0.397 51.691 53.050 -1.604 0.000 0.792 180 N CB 0.216 37.858 38.487 -1.409 0.000 1.286 180 N HN 0.731 nan 8.380 nan 0.000 0.506 181 W N 1.673 122.636 121.300 -0.561 0.000 2.158 181 W HA 0.236 4.897 4.660 0.003 0.000 0.339 181 W C 1.173 177.601 176.519 -0.151 0.000 1.294 181 W CA -0.579 56.627 57.345 -0.232 0.000 1.231 181 W CB 0.656 30.015 29.460 -0.169 0.000 1.143 181 W HN 0.059 nan 8.180 nan 0.000 0.571 182 K N 3.071 123.620 120.400 0.248 0.000 2.126 182 K HA 0.165 4.487 4.320 0.004 0.000 0.257 182 K C 0.046 176.705 176.600 0.099 0.000 1.007 182 K CA -0.609 55.754 56.287 0.126 0.000 0.928 182 K CB 0.503 33.081 32.500 0.130 0.000 1.013 182 K HN 0.350 nan 8.250 nan 0.000 0.473 183 K N 2.490 122.919 120.400 0.049 0.000 2.524 183 K HA -0.106 4.216 4.320 0.004 0.000 0.279 183 K C -0.497 176.114 176.600 0.018 0.000 0.993 183 K CA 0.822 57.124 56.287 0.025 0.000 1.030 183 K CB 0.127 32.635 32.500 0.013 0.000 0.891 183 K HN 0.752 nan 8.250 nan 0.000 0.488 184 D N 0.688 121.085 120.400 -0.004 0.000 3.079 184 D HA -0.142 4.501 4.640 0.004 0.000 0.214 184 D C -0.404 175.873 176.300 -0.038 0.000 1.145 184 D CA 1.326 55.315 54.000 -0.018 0.000 0.958 184 D CB -0.459 40.341 40.800 -0.000 0.000 1.117 184 D HN 0.526 nan 8.370 nan 0.000 0.416 185 E N 0.152 120.318 120.200 -0.057 0.000 2.277 185 E HA 0.469 4.821 4.350 0.004 0.000 0.266 185 E C -2.268 174.057 176.600 -0.457 0.000 0.901 185 E CA -1.608 54.707 56.400 -0.141 0.000 0.782 185 E CB 2.077 31.808 29.700 0.051 0.000 1.228 185 E HN -0.002 nan 8.360 nan 0.000 0.424 186 P HA 0.179 nan 4.420 nan 0.000 0.278 186 P C -0.039 177.119 177.300 -0.237 0.000 1.238 186 P CA -0.263 62.486 63.100 -0.585 0.000 0.794 186 P CB 0.839 32.053 31.700 -0.811 0.000 0.955 187 N N 0.506 119.153 118.700 -0.090 0.000 2.171 187 N HA -0.021 4.722 4.740 0.004 0.000 0.212 187 N C 0.177 175.693 175.510 0.009 0.000 1.184 187 N CA -0.083 52.953 53.050 -0.025 0.000 0.888 187 N CB -0.771 37.737 38.487 0.035 0.000 1.038 187 N HN 0.307 nan 8.380 nan 0.000 0.517 188 D N 0.812 121.230 120.400 0.030 0.000 2.702 188 D HA -0.282 4.360 4.640 0.004 0.000 0.233 188 D C -0.498 175.830 176.300 0.047 0.000 1.164 188 D CA 0.618 54.641 54.000 0.038 0.000 0.638 188 D CB -1.582 39.212 40.800 -0.010 0.000 1.041 188 D HN 0.471 nan 8.370 nan 0.000 0.422 189 H N -0.243 118.827 119.070 -0.000 0.000 3.016 189 H HA 0.296 4.854 4.556 0.003 0.000 0.345 189 H C 1.685 177.015 175.328 0.004 0.000 1.066 189 H CA 2.069 58.117 56.048 0.000 0.000 1.390 189 H CB 0.237 30.002 29.762 0.005 0.000 1.344 189 H HN 0.524 nan 8.280 nan 0.000 0.605 190 G N 2.881 111.516 108.800 -0.275 0.000 2.622 190 G HA2 -0.411 3.551 3.960 0.004 0.000 0.307 190 G HA3 -0.411 3.551 3.960 0.004 0.000 0.307 190 G C 1.264 176.146 174.900 -0.030 0.000 1.226 190 G CA 1.685 46.741 45.100 -0.073 0.000 0.997 190 G HN 0.914 nan 8.290 nan 0.000 0.551 191 S N 0.767 116.479 115.700 0.020 0.000 2.507 191 S HA 0.407 4.880 4.470 0.004 0.000 0.235 191 S C 1.546 176.151 174.600 0.008 0.000 0.988 191 S CA 1.217 59.422 58.200 0.010 0.000 0.944 191 S CB -0.326 62.888 63.200 0.023 0.000 0.762 191 S HN 2.745 nan 8.310 nan 0.000 0.526 192 G N 0.063 108.877 108.800 0.022 0.000 2.528 192 G HA2 0.169 4.131 3.960 0.004 0.000 0.681 192 G HA3 0.169 4.131 3.960 0.004 0.000 0.681 192 G C -1.553 173.375 174.900 0.047 0.000 1.340 192 G CA -1.067 44.044 45.100 0.019 0.000 0.855 192 G HN 0.267 nan 8.290 nan 0.000 0.649 193 E N 0.770 121.004 120.200 0.056 0.000 2.283 193 E HA 0.424 4.776 4.350 0.004 0.000 0.258 193 E C -0.878 175.774 176.600 0.088 0.000 0.893 193 E CA -0.798 55.654 56.400 0.086 0.000 0.798 193 E CB 1.899 31.670 29.700 0.118 0.000 1.242 193 E HN 0.346 nan 8.360 nan 0.000 0.414 194 D N 1.066 121.501 120.400 0.057 0.000 2.433 194 D HA 0.126 4.768 4.640 0.004 0.000 0.211 194 D C -0.108 176.218 176.300 0.043 0.000 1.114 194 D CA 0.128 54.144 54.000 0.027 0.000 0.837 194 D CB 0.412 41.180 40.800 -0.053 0.000 0.984 194 D HN 0.240 nan 8.370 nan 0.000 0.505 195 c N 0.052 118.676 118.600 0.040 0.000 2.407 195 c HA 0.728 5.300 4.570 0.004 0.000 0.366 195 c C 0.069 174.229 174.090 0.117 0.000 1.213 195 c CA -0.606 55.671 56.329 -0.086 0.000 2.011 195 c CB 2.028 44.390 42.510 -0.247 0.000 2.306 195 c HN -0.082 nan 8.230 nan 0.000 0.527 196 V N 1.402 121.336 119.914 0.034 0.000 2.656 196 V HA 0.681 4.803 4.120 0.004 0.000 0.307 196 V C -0.136 175.920 176.094 -0.063 0.000 1.051 196 V CA -0.310 61.977 62.300 -0.022 0.000 0.893 196 V CB 2.032 33.688 31.823 -0.277 0.000 0.999 196 V HN 1.035 nan 8.190 nan 0.000 0.426 197 T N 1.639 116.119 114.554 -0.124 0.000 2.863 197 T HA 0.710 5.062 4.350 0.004 0.000 0.285 197 T C -0.569 173.997 174.700 -0.223 0.000 1.009 197 T CA -0.472 61.510 62.100 -0.197 0.000 0.989 197 T CB 1.977 70.710 68.868 -0.225 0.000 1.004 197 T HN 0.633 nan 8.240 nan 0.000 0.455 198 I N 4.420 124.849 120.570 -0.236 0.000 2.301 198 I HA 0.445 4.618 4.170 0.004 0.000 0.292 198 I C 0.272 176.364 176.117 -0.041 0.000 1.046 198 I CA -0.899 60.330 61.300 -0.119 0.000 1.282 198 I CB 0.313 38.239 38.000 -0.123 0.000 1.409 198 I HN 0.731 nan 8.210 nan 0.000 0.484 199 V N 2.981 122.907 119.914 0.021 0.000 3.214 199 V HA 0.266 4.388 4.120 0.004 0.000 0.306 199 V C 0.925 177.026 176.094 0.013 0.000 1.078 199 V CA -0.104 62.199 62.300 0.005 0.000 1.077 199 V CB 0.874 32.708 31.823 0.018 0.000 1.121 199 V HN 0.820 nan 8.190 nan 0.000 0.468 200 D N 1.864 122.264 120.400 0.001 0.000 2.200 200 D HA -0.275 4.367 4.640 0.004 0.000 0.192 200 D C 1.694 178.001 176.300 0.012 0.000 1.008 200 D CA 2.441 56.443 54.000 0.003 0.000 0.872 200 D CB -0.370 40.429 40.800 -0.001 0.000 0.923 200 D HN 0.954 nan 8.370 nan 0.000 0.447 201 N N -0.598 118.113 118.700 0.018 0.000 2.459 201 N HA -0.004 4.739 4.740 0.004 0.000 0.181 201 N C 1.517 177.044 175.510 0.028 0.000 1.046 201 N CA 1.314 54.375 53.050 0.019 0.000 0.904 201 N CB -0.089 38.408 38.487 0.017 0.000 0.964 201 N HN 0.348 nan 8.380 nan 0.000 0.444 202 G N -0.848 107.982 108.800 0.049 0.000 2.238 202 G HA2 -0.217 3.746 3.960 0.004 0.000 0.217 202 G HA3 -0.217 3.746 3.960 0.004 0.000 0.217 202 G C -0.130 174.846 174.900 0.127 0.000 0.996 202 G CA 0.124 45.272 45.100 0.079 0.000 0.632 202 G HN 0.295 nan 8.290 nan 0.000 0.503 203 L N -0.118 121.157 121.223 0.087 0.000 2.475 203 L HA 0.569 4.911 4.340 0.004 0.000 0.253 203 L C 0.683 177.719 176.870 0.276 0.000 1.198 203 L CA -0.714 54.165 54.840 0.065 0.000 0.814 203 L CB 0.247 42.328 42.059 0.037 0.000 1.134 203 L HN 0.134 nan 8.230 nan 0.000 0.478 204 W N 0.495 121.720 121.300 -0.126 0.000 2.639 204 W HA 0.456 5.119 4.660 0.006 0.000 0.347 204 W C -0.223 176.364 176.519 0.114 0.000 1.067 204 W CA -0.952 56.297 57.345 -0.161 0.000 1.218 204 W CB 0.795 29.875 29.460 -0.634 0.000 1.393 204 W HN 0.313 nan 8.180 nan 0.000 0.557 205 N N 1.509 120.425 118.700 0.360 0.000 2.287 205 N HA 0.170 4.913 4.740 0.004 0.000 0.289 205 N C -1.529 174.183 175.510 0.337 0.000 1.066 205 N CA -0.488 52.769 53.050 0.345 0.000 0.841 205 N CB 1.403 39.985 38.487 0.159 0.000 1.599 205 N HN 0.347 nan 8.380 nan 0.000 0.476 206 D N 2.851 123.458 120.400 0.345 0.000 2.302 206 D HA 0.377 5.020 4.640 0.004 0.000 0.248 206 D C -0.075 176.331 176.300 0.177 0.000 1.094 206 D CA -0.097 54.073 54.000 0.283 0.000 0.897 206 D CB 1.392 42.351 40.800 0.266 0.000 1.200 206 D HN 0.568 nan 8.370 nan 0.000 0.429 207 I N -0.262 120.410 120.570 0.170 0.000 3.102 207 I HA 0.181 4.354 4.170 0.004 0.000 0.310 207 I C -0.559 175.653 176.117 0.159 0.000 1.246 207 I CA -0.887 60.495 61.300 0.136 0.000 0.979 207 I CB 2.292 40.346 38.000 0.091 0.000 1.267 207 I HN 0.430 nan 8.210 nan 0.000 0.451 208 S N 2.158 117.940 115.700 0.137 0.000 2.537 208 S HA 0.023 4.496 4.470 0.004 0.000 0.286 208 S C 1.011 175.728 174.600 0.195 0.000 1.299 208 S CA -0.365 57.913 58.200 0.128 0.000 1.067 208 S CB 0.438 63.701 63.200 0.105 0.000 0.864 208 S HN 0.710 nan 8.310 nan 0.000 0.494 209 c N 4.188 122.853 118.600 0.109 0.000 2.432 209 c HA 0.002 4.574 4.570 0.004 0.000 0.282 209 c C 2.448 176.623 174.090 0.141 0.000 1.388 209 c CA 0.160 56.516 56.329 0.044 0.000 1.777 209 c CB -1.370 41.102 42.510 -0.064 0.000 1.882 209 c HN 0.854 nan 8.230 nan 0.000 0.520 210 Q N 0.891 120.775 119.800 0.141 0.000 2.435 210 Q HA 0.075 4.417 4.340 0.004 0.000 0.207 210 Q C 0.828 176.934 176.000 0.176 0.000 0.956 210 Q CA 0.721 56.603 55.803 0.132 0.000 0.917 210 Q CB -0.088 28.702 28.738 0.086 0.000 0.997 210 Q HN 0.634 nan 8.270 nan 0.000 0.497 211 K N 0.864 121.406 120.400 0.236 0.000 2.202 211 K HA 0.180 4.502 4.320 0.004 0.000 0.264 211 K C -0.328 176.431 176.600 0.265 0.000 1.010 211 K CA -0.106 56.297 56.287 0.193 0.000 0.940 211 K CB 0.605 33.181 32.500 0.128 0.000 0.983 211 K HN -0.085 nan 8.250 nan 0.000 0.475 212 K N 2.939 123.422 120.400 0.138 0.000 2.253 212 K HA 0.224 4.547 4.320 0.004 0.000 0.277 212 K C -0.334 176.264 176.600 -0.004 0.000 1.053 212 K CA -0.523 55.845 56.287 0.135 0.000 0.892 212 K CB 0.906 33.459 32.500 0.089 0.000 1.102 212 K HN 0.260 nan 8.250 nan 0.000 0.469 213 K N 1.378 121.745 120.400 -0.054 0.000 2.444 213 K HA 0.314 4.637 4.320 0.004 0.000 0.252 213 K C -0.336 176.230 176.600 -0.057 0.000 0.993 213 K CA -0.832 55.298 56.287 -0.263 0.000 0.847 213 K CB 1.776 33.751 32.500 -0.875 0.000 1.340 213 K HN 0.411 nan 8.250 nan 0.000 0.446 214 T N 1.450 115.967 114.554 -0.063 0.000 2.934 214 T HA 0.125 4.477 4.350 0.004 0.000 0.306 214 T C 0.118 174.847 174.700 0.049 0.000 1.042 214 T CA 0.053 62.157 62.100 0.007 0.000 1.145 214 T CB 0.258 69.127 68.868 0.002 0.000 0.982 214 T HN 0.534 nan 8.240 nan 0.000 0.544 215 A N 3.657 126.508 122.820 0.050 0.000 2.279 215 A HA 0.566 4.889 4.320 0.004 0.000 0.306 215 A C -0.252 177.329 177.584 -0.005 0.000 1.300 215 A CA -0.591 51.474 52.037 0.046 0.000 0.925 215 A CB 0.236 19.255 19.000 0.031 0.000 1.152 215 A HN 0.682 nan 8.150 nan 0.000 0.544 216 V N 3.063 122.976 119.914 -0.002 0.000 2.407 216 V HA 0.284 4.406 4.120 0.004 0.000 0.291 216 V C -0.111 175.967 176.094 -0.027 0.000 1.018 216 V CA -0.654 61.630 62.300 -0.026 0.000 0.842 216 V CB 0.999 32.799 31.823 -0.039 0.000 0.996 216 V HN 1.008 nan 8.190 nan 0.000 0.426 217 c N 3.563 122.130 118.600 -0.055 0.000 2.358 217 c HA 0.717 5.289 4.570 0.004 0.000 0.354 217 c C 0.236 174.205 174.090 -0.203 0.000 1.183 217 c CA -0.580 55.645 56.329 -0.173 0.000 2.150 217 c CB 1.185 43.546 42.510 -0.249 0.000 2.361 217 c HN 0.963 nan 8.230 nan 0.000 0.535 218 E N 0.442 120.393 120.200 -0.415 0.000 2.248 218 E HA 0.668 5.020 4.350 0.004 0.000 0.267 218 E C -1.896 174.254 176.600 -0.749 0.000 0.877 218 E CA -0.304 55.865 56.400 -0.385 0.000 0.759 218 E CB 1.092 30.740 29.700 -0.086 0.000 1.182 218 E HN 0.563 nan 8.360 nan 0.000 0.418 219 F N 3.167 123.007 119.950 -0.184 0.000 2.563 219 F HA 0.443 4.973 4.527 0.004 0.000 0.316 219 F C -1.989 173.777 175.800 -0.056 0.000 1.076 219 F CA -2.171 55.798 58.000 -0.051 0.000 0.921 219 F CB 1.688 40.738 39.000 0.084 0.000 1.209 219 F HN 0.316 nan 8.300 nan 0.000 0.462 220 P HA 0.053 nan 4.420 nan 0.000 0.266 220 P C -0.522 176.809 177.300 0.051 0.000 1.193 220 P CA -0.013 63.119 63.100 0.053 0.000 0.770 220 P CB 0.581 32.315 31.700 0.057 0.000 0.836 221 A N 0.000 122.823 122.820 0.005 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486