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 1afa_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 1.790 122.359 120.570 -0.002 0.000 2.181 74 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 74 I C 2.196 178.312 176.117 -0.002 0.000 1.006 74 I CA 2.737 64.036 61.300 -0.002 0.000 1.284 74 I CB -0.605 37.394 38.000 -0.001 0.000 0.990 74 I HN 0.659 nan 8.210 nan 0.000 0.408 75 E N -0.745 119.454 120.200 -0.002 0.000 2.150 75 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 75 E C 2.287 178.886 176.600 -0.002 0.000 0.985 75 E CA 1.215 57.614 56.400 -0.002 0.000 0.814 75 E CB -0.107 29.592 29.700 -0.002 0.000 0.752 75 E HN 0.351 nan 8.360 nan 0.000 0.466 76 V N 1.339 121.251 119.914 -0.002 0.000 2.379 76 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 76 V C 2.066 178.158 176.094 -0.002 0.000 1.044 76 V CA 1.592 63.891 62.300 -0.002 0.000 1.036 76 V CB -0.309 31.513 31.823 -0.002 0.000 0.664 76 V HN 0.162 nan 8.190 nan 0.000 0.453 77 K N -0.377 120.022 120.400 -0.002 0.000 2.026 77 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 77 K C 2.116 178.715 176.600 -0.003 0.000 1.048 77 K CA 1.449 57.735 56.287 -0.002 0.000 0.929 77 K CB -0.381 32.118 32.500 -0.002 0.000 0.713 77 K HN 0.235 nan 8.250 nan 0.000 0.439 78 L N 0.978 122.200 121.223 -0.002 0.000 2.083 78 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 78 L C 2.147 179.016 176.870 -0.002 0.000 1.083 78 L CA 1.736 56.575 54.840 -0.002 0.000 0.752 78 L CB -0.621 41.437 42.059 -0.002 0.000 0.899 78 L HN 0.130 nan 8.230 nan 0.000 0.433 79 A N -0.673 122.146 122.820 -0.003 0.000 1.930 79 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 79 A C 2.166 179.749 177.584 -0.003 0.000 1.175 79 A CA 1.736 53.771 52.037 -0.003 0.000 0.627 79 A CB -0.898 18.100 19.000 -0.003 0.000 0.815 79 A HN 0.607 nan 8.150 nan 0.000 0.443 80 N N -0.503 118.195 118.700 -0.003 0.000 2.142 80 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 80 N C 1.749 177.257 175.510 -0.004 0.000 1.023 80 N CA 1.930 54.978 53.050 -0.004 0.000 0.852 80 N CB -0.287 38.198 38.487 -0.003 0.000 0.998 80 N HN 0.339 nan 8.380 nan 0.000 0.424 81 M N 0.573 120.171 119.600 -0.003 0.000 2.108 81 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 81 M C 1.730 178.028 176.300 -0.004 0.000 1.066 81 M CA 1.410 56.708 55.300 -0.003 0.000 1.107 81 M CB -1.046 31.552 32.600 -0.003 0.000 1.356 81 M HN 0.332 nan 8.290 nan 0.000 0.406 82 E N 0.595 120.793 120.200 -0.003 0.000 2.058 82 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 82 E C 2.145 178.743 176.600 -0.004 0.000 0.997 82 E CA 1.437 57.835 56.400 -0.003 0.000 0.801 82 E CB -0.236 29.462 29.700 -0.003 0.000 0.746 82 E HN 0.542 nan 8.360 nan 0.000 0.450 83 A N 1.649 124.467 122.820 -0.004 0.000 1.902 83 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 83 A C 2.028 179.609 177.584 -0.005 0.000 1.181 83 A CA 1.202 53.236 52.037 -0.005 0.000 0.623 83 A CB -0.261 18.736 19.000 -0.005 0.000 0.818 83 A HN 0.079 nan 8.150 nan 0.000 0.443 84 E N -0.043 120.154 120.200 -0.005 0.000 2.077 84 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 84 E C 2.006 178.602 176.600 -0.006 0.000 0.989 84 E CA 1.131 57.528 56.400 -0.005 0.000 0.800 84 E CB -0.376 29.321 29.700 -0.005 0.000 0.746 84 E HN 0.733 nan 8.360 nan 0.000 0.452 85 I N 1.754 122.321 120.570 -0.005 0.000 2.179 85 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 85 I C 2.011 178.125 176.117 -0.005 0.000 1.088 85 I CA 0.859 62.156 61.300 -0.005 0.000 1.357 85 I CB -0.315 37.683 38.000 -0.004 0.000 1.051 85 I HN 0.021 nan 8.210 nan 0.000 0.409 86 N N 0.408 119.105 118.700 -0.005 0.000 2.104 86 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 86 N C 1.831 177.337 175.510 -0.007 0.000 1.024 86 N CA 1.810 54.857 53.050 -0.006 0.000 0.853 86 N CB -0.660 37.824 38.487 -0.005 0.000 1.008 86 N HN 0.314 nan 8.380 nan 0.000 0.424 87 T N 1.588 116.138 114.554 -0.007 0.000 2.821 87 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 87 T C 2.103 176.797 174.700 -0.009 0.000 1.046 87 T CA 0.485 62.580 62.100 -0.009 0.000 1.139 87 T CB -0.100 68.763 68.868 -0.008 0.000 0.871 87 T HN 0.143 nan 8.240 nan 0.000 0.454 88 L N 0.347 121.565 121.223 -0.008 0.000 2.093 88 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 88 L C 2.656 179.520 176.870 -0.009 0.000 1.085 88 L CA 1.270 56.105 54.840 -0.009 0.000 0.755 88 L CB -0.377 41.677 42.059 -0.008 0.000 0.904 88 L HN 0.209 nan 8.230 nan 0.000 0.435 89 K N -0.347 120.048 120.400 -0.008 0.000 2.032 89 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 89 K C 2.263 178.858 176.600 -0.008 0.000 1.048 89 K CA 1.759 58.042 56.287 -0.007 0.000 0.927 89 K CB -0.168 32.329 32.500 -0.005 0.000 0.712 89 K HN 0.176 nan 8.250 nan 0.000 0.441 90 S N 1.134 116.828 115.700 -0.010 0.000 2.368 90 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 90 S C 1.737 176.329 174.600 -0.014 0.000 1.030 90 S CA 1.197 59.390 58.200 -0.012 0.000 0.999 90 S CB -0.072 63.120 63.200 -0.013 0.000 0.844 90 S HN 0.273 nan 8.310 nan 0.000 0.459 91 K N 0.619 121.011 120.400 -0.014 0.000 2.057 91 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 91 K C 2.103 178.695 176.600 -0.015 0.000 1.050 91 K CA 0.924 57.202 56.287 -0.015 0.000 0.935 91 K CB -0.369 32.123 32.500 -0.014 0.000 0.715 91 K HN 0.190 nan 8.250 nan 0.000 0.439 92 L N 2.064 123.279 121.223 -0.013 0.000 2.093 92 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 92 L C 1.805 178.669 176.870 -0.011 0.000 1.085 92 L CA 1.732 56.564 54.840 -0.013 0.000 0.755 92 L CB -0.238 41.814 42.059 -0.012 0.000 0.904 92 L HN 0.130 nan 8.230 nan 0.000 0.435 93 E N -0.783 119.411 120.200 -0.010 0.000 2.110 93 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 93 E C 2.086 178.678 176.600 -0.013 0.000 0.988 93 E CA 1.295 57.690 56.400 -0.009 0.000 0.804 93 E CB -0.290 29.404 29.700 -0.009 0.000 0.745 93 E HN 0.402 nan 8.360 nan 0.000 0.458 94 L N 1.034 122.246 121.223 -0.018 0.000 2.017 94 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 94 L C 2.194 179.054 176.870 -0.017 0.000 1.073 94 L CA 1.942 56.767 54.840 -0.025 0.000 0.745 94 L CB -0.807 41.235 42.059 -0.028 0.000 0.894 94 L HN 0.008 nan 8.230 nan 0.000 0.432 95 T N -0.129 114.419 114.554 -0.009 0.000 2.684 95 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 95 T C 1.711 176.427 174.700 0.026 0.000 1.036 95 T CA 2.051 64.152 62.100 0.003 0.000 1.148 95 T CB -0.544 68.317 68.868 -0.012 0.000 0.863 95 T HN 0.515 nan 8.240 nan 0.000 0.436 96 N N 0.454 119.164 118.700 0.016 0.000 2.120 96 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 96 N C 2.003 177.529 175.510 0.027 0.000 1.024 96 N CA 0.926 53.997 53.050 0.035 0.000 0.852 96 N CB -0.043 38.454 38.487 0.016 0.000 1.003 96 N HN 0.369 nan 8.380 nan 0.000 0.424 97 K N 0.518 120.915 120.400 -0.004 0.000 2.057 97 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 97 K C 1.953 178.543 176.600 -0.016 0.000 1.049 97 K CA 0.835 57.102 56.287 -0.033 0.000 0.931 97 K CB -0.215 32.254 32.500 -0.052 0.000 0.714 97 K HN 0.090 nan 8.250 nan 0.000 0.440 98 L N 0.933 122.161 121.223 0.008 0.000 2.046 98 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 98 L C 2.286 179.228 176.870 0.120 0.000 1.077 98 L CA 1.827 56.699 54.840 0.053 0.000 0.747 98 L CB -0.673 41.407 42.059 0.035 0.000 0.896 98 L HN 0.302 nan 8.230 nan 0.000 0.432 99 H N -0.749 118.319 119.070 -0.003 0.000 2.353 99 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 99 H C 1.957 177.246 175.328 -0.065 0.000 1.090 99 H CA 1.297 57.335 56.048 -0.017 0.000 1.327 99 H CB 0.350 30.096 29.762 -0.028 0.000 1.383 99 H HN 0.472 nan 8.280 nan 0.000 0.508 100 A N 0.953 123.637 122.820 -0.227 0.000 1.883 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 100 A C 2.332 179.647 177.584 -0.449 0.000 1.186 100 A CA 1.538 53.243 52.037 -0.553 0.000 0.624 100 A CB -1.280 17.379 19.000 -0.569 0.000 0.822 100 A HN 0.558 nan 8.150 nan 0.000 0.444 101 F N 2.060 121.808 119.950 -0.337 0.000 2.095 101 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 101 F C 2.737 178.422 175.800 -0.191 0.000 1.104 101 F CA 2.207 60.067 58.000 -0.234 0.000 1.232 101 F CB -0.372 38.539 39.000 -0.149 0.000 0.987 101 F HN 0.314 nan 8.300 nan 0.000 0.475 102 S N 0.032 115.666 115.700 -0.109 0.000 2.423 102 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 102 S C 1.771 176.229 174.600 -0.236 0.000 1.014 102 S CA 1.264 59.358 58.200 -0.177 0.000 0.965 102 S CB -0.799 62.393 63.200 -0.014 0.000 0.785 102 S HN 0.532 nan 8.310 nan 0.000 0.495 103 M N 1.042 120.461 119.600 -0.301 0.000 2.563 103 M HA 0.255 4.735 4.480 -0.000 0.000 0.231 103 M C 1.472 177.679 176.300 -0.154 0.000 1.136 103 M CA 0.525 55.692 55.300 -0.221 0.000 1.026 103 M CB -0.076 32.380 32.600 -0.239 0.000 1.597 103 M HN 0.626 nan 8.290 nan 0.000 0.495 104 G N 1.472 110.121 108.800 -0.253 0.000 2.157 104 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 104 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 104 G C 0.128 174.917 174.900 -0.186 0.000 0.979 104 G CA -0.109 44.870 45.100 -0.202 0.000 0.650 104 G HN 0.488 nan 8.290 nan 0.000 0.529 105 K N 0.879 121.080 120.400 -0.332 0.000 2.447 105 K HA 0.263 4.583 4.320 -0.000 0.000 0.281 105 K C 0.296 176.801 176.600 -0.158 0.000 1.031 105 K CA -0.055 56.030 56.287 -0.337 0.000 1.019 105 K CB 0.254 32.272 32.500 -0.803 0.000 0.918 105 K HN 0.004 nan 8.250 nan 0.000 0.476 106 K N 2.012 122.373 120.400 -0.064 0.000 2.098 106 K HA 0.150 4.470 4.320 -0.000 0.000 0.261 106 K C -0.231 176.365 176.600 -0.006 0.000 0.987 106 K CA -0.445 55.831 56.287 -0.018 0.000 0.916 106 K CB 1.450 33.953 32.500 0.005 0.000 1.039 106 K HN 0.553 nan 8.250 nan 0.000 0.455 107 S N 0.543 116.252 115.700 0.013 0.000 2.563 107 S HA 0.107 4.577 4.470 -0.000 0.000 0.294 107 S C 1.198 175.803 174.600 0.009 0.000 1.279 107 S CA 0.917 59.124 58.200 0.011 0.000 1.069 107 S CB -0.181 63.029 63.200 0.017 0.000 0.828 107 S HN 0.805 nan 8.310 nan 0.000 0.497 108 G N 2.859 111.663 108.800 0.007 0.000 2.212 108 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 108 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 108 G C -0.116 174.793 174.900 0.016 0.000 1.002 108 G CA 0.569 45.675 45.100 0.011 0.000 0.729 108 G HN 0.613 nan 8.290 nan 0.000 0.517 109 K N 0.099 120.511 120.400 0.020 0.000 2.316 109 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 109 K C 0.509 177.131 176.600 0.037 0.000 0.934 109 K CA -0.917 55.385 56.287 0.025 0.000 0.802 109 K CB 1.874 34.393 32.500 0.031 0.000 1.171 109 K HN 0.403 nan 8.250 nan 0.000 0.426 110 K N 1.466 121.864 120.400 -0.004 0.000 2.319 110 K HA 0.208 4.528 4.320 -0.000 0.000 0.265 110 K C -0.407 176.106 176.600 -0.144 0.000 1.000 110 K CA -0.146 56.102 56.287 -0.065 0.000 0.943 110 K CB 0.140 32.519 32.500 -0.201 0.000 0.950 110 K HN 0.423 nan 8.250 nan 0.000 0.485 111 F N -0.885 118.797 119.950 -0.446 0.000 2.593 111 F HA 0.678 5.205 4.527 0.000 0.000 0.320 111 F C -1.504 173.918 175.800 -0.630 0.000 1.060 111 F CA -1.865 55.855 58.000 -0.467 0.000 0.940 111 F CB 0.919 39.831 39.000 -0.146 0.000 1.268 111 F HN 0.323 nan 8.300 nan 0.000 0.475 112 F N 1.346 121.365 119.950 0.115 0.000 2.508 112 F HA 0.786 5.313 4.527 -0.000 0.000 0.325 112 F C -0.555 175.287 175.800 0.069 0.000 1.090 112 F CA -1.251 56.748 58.000 -0.002 0.000 0.945 112 F CB 2.133 41.139 39.000 0.010 0.000 1.156 112 F HN 0.445 nan 8.300 nan 0.000 0.463 113 V N 0.831 120.864 119.914 0.199 0.000 2.925 113 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 113 V C -0.531 175.611 176.094 0.080 0.000 1.104 113 V CA -0.690 61.706 62.300 0.160 0.000 0.954 113 V CB 2.135 34.080 31.823 0.203 0.000 1.022 113 V HN 0.845 nan 8.190 nan 0.000 0.427 114 T N 0.916 115.456 114.554 -0.023 0.000 2.883 114 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 114 T C -0.038 174.527 174.700 -0.224 0.000 1.158 114 T CA -0.299 61.716 62.100 -0.141 0.000 1.007 114 T CB 1.700 70.406 68.868 -0.268 0.000 1.186 114 T HN 0.886 nan 8.240 nan 0.000 0.499 115 N N 1.296 119.901 118.700 -0.158 0.000 2.205 115 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 115 N C 0.205 175.696 175.510 -0.031 0.000 1.128 115 N CA 0.128 53.137 53.050 -0.068 0.000 0.867 115 N CB -0.610 37.888 38.487 0.019 0.000 0.996 115 N HN 0.951 nan 8.380 nan 0.000 0.503 116 H N -1.188 117.913 119.070 0.051 0.000 2.936 116 H HA -0.154 4.402 4.556 -0.000 0.000 0.276 116 H C -0.684 174.663 175.328 0.033 0.000 1.216 116 H CA 1.103 57.175 56.048 0.039 0.000 1.132 116 H CB -1.666 28.115 29.762 0.033 0.000 1.303 116 H HN 0.526 nan 8.280 nan 0.000 0.370 117 E N 1.474 121.725 120.200 0.084 0.000 2.231 117 E HA 0.329 4.679 4.350 -0.000 0.000 0.277 117 E C -0.153 176.485 176.600 0.063 0.000 0.999 117 E CA -0.941 55.501 56.400 0.069 0.000 0.827 117 E CB 0.784 30.516 29.700 0.052 0.000 1.101 117 E HN 0.183 nan 8.360 nan 0.000 0.393 118 R N 4.698 125.227 120.500 0.049 0.000 2.407 118 R HA 0.507 4.847 4.340 -0.000 0.000 0.303 118 R C 0.031 176.364 176.300 0.055 0.000 0.981 118 R CA -0.421 55.700 56.100 0.036 0.000 0.905 118 R CB 1.214 31.500 30.300 -0.024 0.000 1.099 118 R HN 0.676 nan 8.270 nan 0.000 0.459 119 M N -0.139 119.530 119.600 0.115 0.000 2.732 119 M HA 0.497 4.977 4.480 -0.000 0.000 0.272 119 M C -3.083 173.378 176.300 0.268 0.000 1.203 119 M CA -2.271 53.108 55.300 0.130 0.000 0.841 119 M CB 2.367 35.020 32.600 0.088 0.000 1.685 119 M HN 0.061 nan 8.290 nan 0.000 0.492 120 P HA 0.156 nan 4.420 nan 0.000 0.272 120 P C -0.004 177.345 177.300 0.081 0.000 1.230 120 P CA -0.237 63.009 63.100 0.243 0.000 0.788 120 P CB 0.315 32.084 31.700 0.114 0.000 0.949 121 F N 2.177 121.853 119.950 -0.457 0.000 2.120 121 F HA -0.275 4.252 4.527 0.000 0.000 0.300 121 F C 2.229 177.822 175.800 -0.345 0.000 1.095 121 F CA 2.578 60.081 58.000 -0.829 0.000 1.249 121 F CB -0.907 37.447 39.000 -1.076 0.000 0.995 121 F HN 0.298 nan 8.300 nan 0.000 0.480 122 S N -0.136 115.439 115.700 -0.208 0.000 2.383 122 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 122 S C 2.001 176.465 174.600 -0.228 0.000 1.030 122 S CA 1.169 59.239 58.200 -0.217 0.000 1.002 122 S CB -0.538 62.616 63.200 -0.076 0.000 0.829 122 S HN 0.312 nan 8.310 nan 0.000 0.467 123 K N 1.290 121.598 120.400 -0.154 0.000 2.057 123 K HA 0.150 4.470 4.320 -0.000 0.000 0.206 123 K C 2.309 178.826 176.600 -0.138 0.000 1.050 123 K CA 1.038 57.263 56.287 -0.103 0.000 0.935 123 K CB -1.245 31.236 32.500 -0.030 0.000 0.715 123 K HN 0.418 nan 8.250 nan 0.000 0.439 124 V N 1.974 121.773 119.914 -0.191 0.000 2.343 124 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 124 V C 2.325 178.248 176.094 -0.285 0.000 1.051 124 V CA 1.654 63.843 62.300 -0.186 0.000 1.036 124 V CB -0.412 31.322 31.823 -0.149 0.000 0.654 124 V HN 0.312 nan 8.190 nan 0.000 0.451 125 K N 0.286 120.395 120.400 -0.483 0.000 2.057 125 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 125 K C 2.329 178.787 176.600 -0.237 0.000 1.049 125 K CA 1.554 57.587 56.287 -0.424 0.000 0.931 125 K CB -0.428 31.747 32.500 -0.541 0.000 0.714 125 K HN 0.477 nan 8.250 nan 0.000 0.440 126 A N 1.360 124.063 122.820 -0.194 0.000 1.898 126 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 126 A C 2.067 179.598 177.584 -0.088 0.000 1.181 126 A CA 1.041 53.007 52.037 -0.118 0.000 0.620 126 A CB -0.456 18.488 19.000 -0.093 0.000 0.819 126 A HN 0.204 nan 8.150 nan 0.000 0.442 127 L N -0.014 121.156 121.223 -0.089 0.000 1.994 127 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 127 L C 2.477 179.318 176.870 -0.048 0.000 1.071 127 L CA 2.187 56.996 54.840 -0.051 0.000 0.745 127 L CB -1.094 40.942 42.059 -0.038 0.000 0.892 127 L HN 0.477 nan 8.230 nan 0.000 0.431 128 c N -1.367 117.178 118.600 -0.093 0.000 2.425 128 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 128 c C 3.189 177.218 174.090 -0.101 0.000 1.280 128 c CA 1.048 57.306 56.329 -0.119 0.000 1.744 128 c CB -1.135 41.260 42.510 -0.192 0.000 1.989 128 c HN 0.735 nan 8.230 nan 0.000 0.491 129 S N 0.439 116.082 115.700 -0.095 0.000 2.353 129 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 129 S C 1.972 176.557 174.600 -0.025 0.000 1.035 129 S CA 1.920 60.080 58.200 -0.067 0.000 1.025 129 S CB -0.446 62.711 63.200 -0.072 0.000 0.902 129 S HN 0.731 nan 8.310 nan 0.000 0.440 130 E N 0.033 120.223 120.200 -0.017 0.000 2.160 130 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 130 E C 1.606 178.229 176.600 0.039 0.000 0.991 130 E CA 1.033 57.436 56.400 0.006 0.000 0.810 130 E CB -0.135 29.566 29.700 0.001 0.000 0.742 130 E HN 0.558 nan 8.360 nan 0.000 0.466 131 L N 0.108 121.372 121.223 0.070 0.000 2.591 131 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 131 L C 0.288 177.304 176.870 0.242 0.000 1.133 131 L CA -0.097 54.840 54.840 0.162 0.000 0.880 131 L CB 0.131 42.348 42.059 0.265 0.000 1.033 131 L HN 0.075 nan 8.230 nan 0.000 0.450 132 R N -0.262 120.315 120.500 0.127 0.000 3.776 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.312 132 R C 0.228 176.589 176.300 0.102 0.000 1.181 132 R CA 0.759 56.927 56.100 0.113 0.000 0.836 132 R CB -2.542 27.834 30.300 0.126 0.000 1.324 132 R HN 0.495 nan 8.270 nan 0.000 0.501 133 G N -1.162 107.584 108.800 -0.091 0.000 3.209 133 G HA2 0.768 4.728 3.960 -0.000 0.000 0.236 133 G HA3 0.768 4.728 3.960 -0.000 0.000 0.236 133 G C -0.349 174.319 174.900 -0.386 0.000 1.329 133 G CA 0.367 45.126 45.100 -0.569 0.000 1.015 133 G HN 0.222 nan 8.290 nan 0.000 0.571 134 T N -3.259 111.026 114.554 -0.448 0.000 2.883 134 T HA 0.571 4.921 4.350 -0.000 0.000 0.296 134 T C -0.566 174.001 174.700 -0.221 0.000 1.117 134 T CA -0.627 61.321 62.100 -0.252 0.000 1.006 134 T CB 1.430 70.195 68.868 -0.171 0.000 1.191 134 T HN 0.509 nan 8.240 nan 0.000 0.508 135 V N 1.855 121.691 119.914 -0.130 0.000 2.585 135 V HA 0.447 4.567 4.120 -0.000 0.000 0.296 135 V C 1.355 177.450 176.094 0.001 0.000 1.035 135 V CA -0.329 61.934 62.300 -0.062 0.000 1.084 135 V CB 0.058 31.874 31.823 -0.011 0.000 0.953 135 V HN 1.261 nan 8.190 nan 0.000 0.483 136 A N 6.985 129.826 122.820 0.035 0.000 2.580 136 A HA 0.300 4.620 4.320 -0.000 0.000 0.244 136 A C -0.170 177.449 177.584 0.057 0.000 1.045 136 A CA 0.488 52.588 52.037 0.106 0.000 0.761 136 A CB -0.442 18.587 19.000 0.048 0.000 0.962 136 A HN 0.740 nan 8.150 nan 0.000 0.512 137 I N 4.925 125.565 120.570 0.118 0.000 2.447 137 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 137 I C -2.497 173.696 176.117 0.126 0.000 1.023 137 I CA -2.120 59.239 61.300 0.098 0.000 1.083 137 I CB 2.637 40.689 38.000 0.087 0.000 1.245 137 I HN 0.381 nan 8.210 nan 0.000 0.434 138 P HA 0.322 nan 4.420 nan 0.000 0.293 138 P C -0.082 177.386 177.300 0.280 0.000 1.313 138 P CA -0.612 62.601 63.100 0.188 0.000 0.787 138 P CB 0.861 32.765 31.700 0.339 0.000 0.910 139 R N 2.127 122.682 120.500 0.091 0.000 2.290 139 R HA 0.195 4.535 4.340 -0.000 0.000 0.197 139 R C 0.309 176.500 176.300 -0.180 0.000 0.913 139 R CA 0.373 56.512 56.100 0.065 0.000 1.040 139 R CB -0.487 29.816 30.300 0.004 0.000 0.992 139 R HN 0.642 nan 8.270 nan 0.000 0.500 140 N N -2.876 115.495 118.700 -0.548 0.000 3.116 140 N HA 0.224 4.964 4.740 -0.000 0.000 0.244 140 N C 0.111 174.992 175.510 -1.049 0.000 1.485 140 N CA -0.087 52.383 53.050 -0.967 0.000 0.884 140 N CB 0.254 38.522 38.487 -0.366 0.000 1.415 140 N HN -0.212 nan 8.380 nan 0.000 0.524 141 A N -0.453 121.912 122.820 -0.759 0.000 1.978 141 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 141 A C 1.748 179.248 177.584 -0.140 0.000 1.170 141 A CA 1.927 53.800 52.037 -0.275 0.000 0.636 141 A CB -0.993 17.965 19.000 -0.071 0.000 0.810 141 A HN 0.818 nan 8.150 nan 0.000 0.448 142 E N 0.161 120.280 120.200 -0.134 0.000 2.031 142 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 142 E C 1.852 178.437 176.600 -0.024 0.000 0.994 142 E CA 1.481 57.851 56.400 -0.051 0.000 0.800 142 E CB -0.241 29.441 29.700 -0.030 0.000 0.752 142 E HN 0.752 nan 8.360 nan 0.000 0.447 143 E N 0.314 120.496 120.200 -0.031 0.000 2.110 143 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 143 E C 2.020 178.556 176.600 -0.107 0.000 0.988 143 E CA 1.155 57.572 56.400 0.028 0.000 0.804 143 E CB -0.236 29.527 29.700 0.106 0.000 0.745 143 E HN 0.252 nan 8.360 nan 0.000 0.458 144 N N 1.110 119.771 118.700 -0.064 0.000 2.104 144 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 144 N C 1.710 177.207 175.510 -0.022 0.000 1.024 144 N CA 1.427 54.494 53.050 0.028 0.000 0.853 144 N CB 0.052 38.660 38.487 0.202 0.000 1.008 144 N HN -0.112 nan 8.380 nan 0.000 0.424 145 K N 0.421 120.811 120.400 -0.018 0.000 2.026 145 K HA 0.072 4.392 4.320 -0.000 0.000 0.208 145 K C 1.775 178.359 176.600 -0.027 0.000 1.048 145 K CA 1.420 57.700 56.287 -0.010 0.000 0.929 145 K CB -0.747 31.753 32.500 0.000 0.000 0.713 145 K HN 0.241 nan 8.250 nan 0.000 0.439 146 A N 0.646 123.448 122.820 -0.030 0.000 1.883 146 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 146 A C 2.282 179.796 177.584 -0.117 0.000 1.186 146 A CA 1.876 53.917 52.037 0.006 0.000 0.624 146 A CB -0.734 18.366 19.000 0.167 0.000 0.822 146 A HN 0.355 nan 8.150 nan 0.000 0.444 147 I N 0.289 120.631 120.570 -0.380 0.000 2.179 147 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 147 I C 2.907 178.921 176.117 -0.171 0.000 1.088 147 I CA 1.826 62.856 61.300 -0.450 0.000 1.357 147 I CB -0.463 37.178 38.000 -0.598 0.000 1.051 147 I HN 0.648 nan 8.210 nan 0.000 0.409 148 Q N 0.545 120.282 119.800 -0.104 0.000 2.167 148 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 148 Q C 1.739 177.734 176.000 -0.009 0.000 0.970 148 Q CA 1.187 56.966 55.803 -0.039 0.000 0.855 148 Q CB -0.329 28.402 28.738 -0.011 0.000 0.911 148 Q HN 0.424 nan 8.270 nan 0.000 0.438 149 E N 0.857 121.055 120.200 -0.004 0.000 2.106 149 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 149 E C 2.253 178.883 176.600 0.052 0.000 0.984 149 E CA 1.197 57.612 56.400 0.025 0.000 0.806 149 E CB -0.086 29.633 29.700 0.031 0.000 0.750 149 E HN 0.286 nan 8.360 nan 0.000 0.458 150 V N 1.466 121.410 119.914 0.050 0.000 2.323 150 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 150 V C 2.418 178.570 176.094 0.097 0.000 1.041 150 V CA 1.751 64.103 62.300 0.087 0.000 1.025 150 V CB -0.774 31.111 31.823 0.103 0.000 0.656 150 V HN 0.232 nan 8.190 nan 0.000 0.451 151 A N -1.513 121.336 122.820 0.050 0.000 1.930 151 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 151 A C 1.820 179.481 177.584 0.127 0.000 1.175 151 A CA 1.788 53.865 52.037 0.067 0.000 0.627 151 A CB -0.179 18.828 19.000 0.012 0.000 0.815 151 A HN 0.429 nan 8.150 nan 0.000 0.443 152 K N -2.238 118.212 120.400 0.083 0.000 3.443 152 K HA -0.178 4.142 4.320 -0.000 0.000 0.323 152 K C 0.628 177.254 176.600 0.044 0.000 0.757 152 K CA 2.052 58.378 56.287 0.064 0.000 1.417 152 K CB -2.350 30.194 32.500 0.072 0.000 1.338 152 K HN 0.667 nan 8.250 nan 0.000 0.459 153 T N -0.354 114.232 114.554 0.054 0.000 2.742 153 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 153 T C -0.990 173.726 174.700 0.027 0.000 1.025 153 T CA 0.218 62.341 62.100 0.038 0.000 1.020 153 T CB 1.501 70.395 68.868 0.044 0.000 1.317 153 T HN 0.239 nan 8.240 nan 0.000 0.538 154 S N 1.022 116.742 115.700 0.034 0.000 2.544 154 S HA 0.544 5.014 4.470 -0.000 0.000 0.290 154 S C 0.004 174.600 174.600 -0.006 0.000 1.276 154 S CA -0.412 57.792 58.200 0.006 0.000 1.075 154 S CB -0.204 63.036 63.200 0.068 0.000 0.849 154 S HN 1.067 nan 8.310 nan 0.000 0.494 155 A N 3.031 125.783 122.820 -0.113 0.000 2.435 155 A HA 0.759 5.079 4.320 -0.000 0.000 0.304 155 A C -0.645 176.844 177.584 -0.158 0.000 1.064 155 A CA -0.887 51.096 52.037 -0.089 0.000 0.727 155 A CB 0.677 19.657 19.000 -0.032 0.000 1.284 155 A HN 0.680 nan 8.150 nan 0.000 0.415 156 F N 0.687 120.646 119.950 0.015 0.000 2.418 156 F HA 0.484 5.011 4.527 -0.000 0.000 0.341 156 F C 0.504 176.283 175.800 -0.035 0.000 1.120 156 F CA 0.221 58.227 58.000 0.011 0.000 1.232 156 F CB 0.751 39.901 39.000 0.250 0.000 1.175 156 F HN 0.345 nan 8.300 nan 0.000 0.569 157 L N 1.166 122.463 121.223 0.123 0.000 2.322 157 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 157 L C 0.848 177.786 176.870 0.113 0.000 1.012 157 L CA -1.020 53.797 54.840 -0.038 0.000 0.815 157 L CB 1.613 43.440 42.059 -0.387 0.000 1.295 157 L HN 0.719 nan 8.230 nan 0.000 0.438 158 G N 2.650 111.526 108.800 0.125 0.000 3.401 158 G HA2 0.441 4.401 3.960 -0.000 0.000 0.251 158 G HA3 0.441 4.401 3.960 -0.000 0.000 0.251 158 G C -0.213 174.799 174.900 0.186 0.000 0.960 158 G CA 0.134 45.371 45.100 0.229 0.000 1.900 158 G HN 0.338 nan 8.290 nan 0.000 0.645 159 I N 0.836 121.439 120.570 0.055 0.000 2.607 159 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 159 I C -0.233 175.900 176.117 0.027 0.000 1.129 159 I CA -0.629 60.689 61.300 0.030 0.000 1.042 159 I CB 2.759 40.696 38.000 -0.104 0.000 1.242 159 I HN 0.222 nan 8.210 nan 0.000 0.421 160 T N -0.079 114.530 114.554 0.092 0.000 2.843 160 T HA 0.389 4.739 4.350 -0.000 0.000 0.302 160 T C -0.934 173.690 174.700 -0.128 0.000 1.232 160 T CA -0.736 61.384 62.100 0.033 0.000 1.009 160 T CB 2.068 70.829 68.868 -0.179 0.000 1.254 160 T HN 0.622 nan 8.240 nan 0.000 0.504 161 D N -0.562 119.554 120.400 -0.474 0.000 2.670 161 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 161 D C 0.689 176.789 176.300 -0.333 0.000 1.286 161 D CA -0.438 53.169 54.000 -0.655 0.000 0.830 161 D CB 0.167 40.143 40.800 -1.373 0.000 1.065 161 D HN 0.747 nan 8.370 nan 0.000 0.486 162 E N -0.005 120.077 120.200 -0.197 0.000 2.204 162 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 162 E C 1.754 178.303 176.600 -0.084 0.000 0.989 162 E CA 0.683 57.015 56.400 -0.113 0.000 0.824 162 E CB 0.449 30.110 29.700 -0.066 0.000 0.756 162 E HN 0.171 nan 8.360 nan 0.000 0.477 163 V N 0.494 120.358 119.914 -0.083 0.000 2.407 163 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 163 V C 0.881 176.936 176.094 -0.065 0.000 1.041 163 V CA 1.275 63.542 62.300 -0.055 0.000 1.040 163 V CB 0.174 31.974 31.823 -0.037 0.000 0.671 163 V HN 0.126 nan 8.190 nan 0.000 0.455 164 T N 0.173 114.669 114.554 -0.097 0.000 3.050 164 T HA 0.278 4.628 4.350 -0.000 0.000 0.310 164 T C -0.763 173.852 174.700 -0.142 0.000 0.978 164 T CA -0.478 61.568 62.100 -0.092 0.000 1.013 164 T CB 1.823 70.651 68.868 -0.066 0.000 1.000 164 T HN 0.245 nan 8.240 nan 0.000 0.447 165 E N 1.815 121.940 120.200 -0.125 0.000 2.652 165 E HA 0.298 4.648 4.350 -0.000 0.000 0.255 165 E C 1.437 177.948 176.600 -0.148 0.000 0.952 165 E CA 1.912 58.224 56.400 -0.146 0.000 0.947 165 E CB -0.382 29.271 29.700 -0.078 0.000 0.912 165 E HN 0.953 nan 8.360 nan 0.000 0.489 166 G N 3.824 112.492 108.800 -0.220 0.000 2.284 166 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.230 166 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.230 166 G C 0.293 175.120 174.900 -0.120 0.000 1.021 166 G CA 0.290 45.311 45.100 -0.131 0.000 0.619 166 G HN 0.622 nan 8.290 nan 0.000 0.510 167 Q N 0.694 120.388 119.800 -0.177 0.000 2.456 167 Q HA 0.607 4.947 4.340 -0.000 0.000 0.234 167 Q C -0.692 175.219 176.000 -0.148 0.000 1.061 167 Q CA -0.829 54.924 55.803 -0.084 0.000 0.896 167 Q CB -0.124 28.584 28.738 -0.050 0.000 1.233 167 Q HN 0.247 nan 8.270 nan 0.000 0.506 168 F N 3.690 123.668 119.950 0.046 0.000 2.495 168 F HA 0.217 4.744 4.527 -0.000 0.000 0.365 168 F C 0.480 176.256 175.800 -0.040 0.000 1.090 168 F CA 0.317 58.350 58.000 0.055 0.000 1.235 168 F CB 0.569 39.701 39.000 0.220 0.000 1.119 168 F HN 0.377 nan 8.300 nan 0.000 0.562 169 M N 3.018 122.646 119.600 0.046 0.000 2.619 169 M HA 0.333 4.813 4.480 -0.000 0.000 0.297 169 M C -1.019 175.238 176.300 -0.071 0.000 1.229 169 M CA -1.053 54.206 55.300 -0.068 0.000 0.860 169 M CB 1.639 34.234 32.600 -0.008 0.000 1.741 169 M HN 0.305 nan 8.290 nan 0.000 0.462 170 Y N 0.246 120.614 120.300 0.113 0.000 2.411 170 Y HA 0.151 4.701 4.550 0.000 0.000 0.333 170 Y C 1.715 177.663 175.900 0.080 0.000 1.186 170 Y CA -0.276 57.879 58.100 0.093 0.000 1.381 170 Y CB 0.208 38.718 38.460 0.084 0.000 1.273 170 Y HN 0.518 nan 8.280 nan 0.000 0.546 171 V N -0.872 119.191 119.914 0.249 0.000 2.568 171 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 171 V C 1.442 177.618 176.094 0.135 0.000 1.072 171 V CA 2.148 64.555 62.300 0.178 0.000 1.084 171 V CB -1.528 30.412 31.823 0.195 0.000 0.676 171 V HN 0.937 nan 8.190 nan 0.000 0.469 172 T N -2.120 112.524 114.554 0.150 0.000 3.160 172 T HA 0.462 4.812 4.350 -0.000 0.000 0.257 172 T C 1.054 175.822 174.700 0.114 0.000 1.147 172 T CA 0.584 62.741 62.100 0.094 0.000 1.064 172 T CB -0.742 68.152 68.868 0.043 0.000 0.949 172 T HN 1.941 nan 8.240 nan 0.000 0.526 173 G N -0.565 108.334 108.800 0.165 0.000 2.712 173 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 173 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 173 G C 0.002 175.038 174.900 0.228 0.000 1.181 173 G CA -0.587 44.603 45.100 0.150 0.000 0.762 173 G HN 1.927 nan 8.290 nan 0.000 0.641 174 G N 0.037 108.945 108.800 0.179 0.000 2.675 174 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 174 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 174 G C -0.238 174.754 174.900 0.154 0.000 1.215 174 G CA 0.242 45.467 45.100 0.209 0.000 0.777 174 G HN 1.331 nan 8.290 nan 0.000 0.638 175 R N -0.207 120.354 120.500 0.103 0.000 2.615 175 R HA 0.600 4.940 4.340 -0.000 0.000 0.270 175 R C 1.180 177.458 176.300 -0.037 0.000 1.081 175 R CA -0.607 55.499 56.100 0.010 0.000 1.154 175 R CB 0.373 30.704 30.300 0.052 0.000 1.063 175 R HN 0.535 nan 8.270 nan 0.000 0.519 176 L N 1.341 122.473 121.223 -0.152 0.000 2.514 176 L HA 0.006 4.346 4.340 -0.000 0.000 0.280 176 L C 1.225 178.193 176.870 0.162 0.000 1.223 176 L CA 0.466 55.242 54.840 -0.107 0.000 0.864 176 L CB 0.544 42.603 42.059 0.001 0.000 1.118 176 L HN 0.915 nan 8.230 nan 0.000 0.494 177 T N -1.198 113.562 114.554 0.343 0.000 3.010 177 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 177 T C -0.282 174.589 174.700 0.284 0.000 1.020 177 T CA -0.148 62.122 62.100 0.284 0.000 0.938 177 T CB 0.110 69.154 68.868 0.294 0.000 1.049 177 T HN 0.468 nan 8.240 nan 0.000 0.522 178 Y N 1.722 122.109 120.300 0.144 0.000 2.558 178 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 178 Y C -1.602 174.225 175.900 -0.120 0.000 1.125 178 Y CA -1.009 57.102 58.100 0.018 0.000 1.039 178 Y CB 1.843 40.336 38.460 0.055 0.000 1.331 178 Y HN 0.256 nan 8.280 nan 0.000 0.456 179 S N 3.228 118.146 115.700 -1.303 0.000 2.550 179 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 179 S C -1.663 171.736 174.600 -2.002 0.000 1.145 179 S CA -0.895 56.235 58.200 -1.784 0.000 0.852 179 S CB 1.849 64.533 63.200 -0.860 0.000 1.119 179 S HN 0.710 nan 8.310 nan 0.000 0.465 180 N N 0.217 117.410 118.700 -2.512 0.000 2.628 180 N HA 0.292 5.032 4.740 -0.000 0.000 0.299 180 N C -1.751 173.161 175.510 -0.997 0.000 1.834 180 N CA -0.497 51.656 53.050 -1.495 0.000 0.871 180 N CB 0.096 37.814 38.487 -1.280 0.000 1.377 180 N HN 0.730 nan 8.380 nan 0.000 0.493 181 W N 1.968 122.910 121.300 -0.597 0.000 2.264 181 W HA 0.124 4.784 4.660 0.000 0.000 0.331 181 W C 1.287 177.705 176.519 -0.169 0.000 1.364 181 W CA -0.366 56.839 57.345 -0.233 0.000 1.253 181 W CB 0.613 29.962 29.460 -0.185 0.000 1.215 181 W HN 0.012 nan 8.180 nan 0.000 0.561 182 K N 3.469 123.987 120.400 0.197 0.000 2.180 182 K HA 0.047 4.367 4.320 -0.000 0.000 0.251 182 K C 0.437 177.073 176.600 0.060 0.000 1.014 182 K CA -0.602 55.734 56.287 0.082 0.000 0.913 182 K CB 0.452 32.996 32.500 0.074 0.000 1.008 182 K HN 0.384 nan 8.250 nan 0.000 0.490 183 K N 1.901 122.308 120.400 0.011 0.000 2.484 183 K HA -0.135 4.185 4.320 -0.000 0.000 0.280 183 K C -0.767 175.817 176.600 -0.027 0.000 1.013 183 K CA 0.867 57.147 56.287 -0.013 0.000 1.029 183 K CB 0.178 32.665 32.500 -0.022 0.000 0.902 183 K HN 0.721 nan 8.250 nan 0.000 0.481 184 D N 1.738 122.110 120.400 -0.046 0.000 3.068 184 D HA -0.156 4.484 4.640 -0.000 0.000 0.218 184 D C -0.767 175.480 176.300 -0.087 0.000 1.145 184 D CA 1.036 54.996 54.000 -0.067 0.000 0.896 184 D CB -0.483 40.279 40.800 -0.063 0.000 1.105 184 D HN 0.550 nan 8.370 nan 0.000 0.423 185 Q N -0.239 119.502 119.800 -0.097 0.000 2.394 185 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 185 Q C -2.384 173.332 176.000 -0.473 0.000 1.089 185 Q CA -1.475 54.234 55.803 -0.156 0.000 0.812 185 Q CB 2.544 31.312 28.738 0.050 0.000 1.353 185 Q HN 0.040 nan 8.270 nan 0.000 0.438 186 P HA 0.178 nan 4.420 nan 0.000 0.282 186 P C -0.410 176.768 177.300 -0.203 0.000 1.249 186 P CA -0.171 62.599 63.100 -0.549 0.000 0.806 186 P CB 1.022 32.230 31.700 -0.820 0.000 0.984 187 D N -0.482 119.891 120.400 -0.045 0.000 2.503 187 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 187 D C 0.257 176.643 176.300 0.142 0.000 1.183 187 D CA -0.274 53.745 54.000 0.033 0.000 0.827 187 D CB -0.875 39.938 40.800 0.023 0.000 1.034 187 D HN 0.276 nan 8.370 nan 0.000 0.510 188 D N 0.125 120.630 120.400 0.175 0.000 2.692 188 D HA -0.254 4.386 4.640 -0.000 0.000 0.233 188 D C -0.791 175.689 176.300 0.301 0.000 1.172 188 D CA 0.484 54.612 54.000 0.214 0.000 0.636 188 D CB -1.278 39.605 40.800 0.137 0.000 1.028 188 D HN 0.426 nan 8.370 nan 0.000 0.419 189 W N 0.378 121.755 121.300 0.128 0.000 2.193 189 W HA 0.216 4.876 4.660 -0.000 0.000 0.338 189 W C 0.526 177.141 176.519 0.159 0.000 1.310 189 W CA -0.149 57.279 57.345 0.139 0.000 1.243 189 W CB 0.156 29.697 29.460 0.135 0.000 1.165 189 W HN 0.221 nan 8.180 nan 0.000 0.566 190 Y N 3.361 123.396 120.300 -0.442 0.000 2.442 190 Y HA 0.226 4.776 4.550 0.000 0.000 0.250 190 Y C 2.032 177.149 175.900 -1.305 0.000 1.113 190 Y CA 0.962 58.634 58.100 -0.713 0.000 1.273 190 Y CB 0.071 38.305 38.460 -0.378 0.000 1.138 190 Y HN 0.567 nan 8.280 nan 0.000 0.522 191 G N -0.368 107.345 108.800 -1.812 0.000 2.564 191 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 191 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 191 G C 1.073 175.069 174.900 -1.508 0.000 1.124 191 G CA 1.178 45.279 45.100 -1.665 0.000 0.764 191 G HN 0.716 nan 8.290 nan 0.000 0.550 192 H N -1.990 116.282 119.070 -1.330 0.000 2.529 192 H HA 0.285 4.841 4.556 0.000 0.000 0.277 192 H C 2.084 177.244 175.328 -0.278 0.000 0.999 192 H CA 0.356 56.101 56.048 -0.505 0.000 1.256 192 H CB -0.434 29.227 29.762 -0.168 0.000 1.402 192 H HN 0.276 nan 8.280 nan 0.000 0.566 193 G N 0.481 108.956 108.800 -0.543 0.000 2.168 193 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.263 193 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.263 193 G C 0.898 175.758 174.900 -0.066 0.000 0.977 193 G CA 0.595 45.560 45.100 -0.225 0.000 0.659 193 G HN 0.500 nan 8.290 nan 0.000 0.533 194 L N 0.522 121.847 121.223 0.170 0.000 2.554 194 L HA 0.440 4.780 4.340 -0.000 0.000 0.226 194 L C 1.588 178.463 176.870 0.007 0.000 1.137 194 L CA 0.670 55.581 54.840 0.118 0.000 0.863 194 L CB -0.275 41.837 42.059 0.089 0.000 0.985 194 L HN 1.115 nan 8.230 nan 0.000 0.451 195 G N -0.537 108.151 108.800 -0.186 0.000 2.895 195 G HA2 0.264 4.224 3.960 -0.000 0.000 0.686 195 G HA3 0.264 4.224 3.960 -0.000 0.000 0.686 195 G C 0.082 174.822 174.900 -0.267 0.000 1.108 195 G CA -0.577 44.365 45.100 -0.264 0.000 0.761 195 G HN 0.638 nan 8.290 nan 0.000 0.611 196 G N 0.115 108.702 108.800 -0.356 0.000 2.782 196 G HA2 0.478 4.438 3.960 -0.000 0.000 0.228 196 G HA3 0.478 4.438 3.960 -0.000 0.000 0.228 196 G C 1.267 176.082 174.900 -0.142 0.000 1.372 196 G CA 0.747 45.796 45.100 -0.085 0.000 0.862 196 G HN 2.438 nan 8.290 nan 0.000 0.547 197 G N -1.090 107.763 108.800 0.088 0.000 3.286 197 G HA2 0.584 4.544 3.960 -0.000 0.000 0.173 197 G HA3 0.584 4.544 3.960 -0.000 0.000 0.173 197 G C -0.143 174.892 174.900 0.226 0.000 1.704 197 G CA 0.488 45.694 45.100 0.177 0.000 1.041 197 G HN 0.862 nan 8.290 nan 0.000 0.561 198 E N 0.018 120.329 120.200 0.185 0.000 2.316 198 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 198 E C -1.151 175.540 176.600 0.152 0.000 0.902 198 E CA -0.404 56.093 56.400 0.161 0.000 0.801 198 E CB 2.031 31.872 29.700 0.236 0.000 1.270 198 E HN 0.240 nan 8.360 nan 0.000 0.414 199 D N 0.896 121.342 120.400 0.076 0.000 2.407 199 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 199 D C 0.051 176.384 176.300 0.055 0.000 1.083 199 D CA 0.187 54.199 54.000 0.020 0.000 0.844 199 D CB 0.438 41.194 40.800 -0.073 0.000 0.967 199 D HN 0.246 nan 8.370 nan 0.000 0.506 200 c N 0.074 118.704 118.600 0.050 0.000 2.407 200 c HA 0.715 5.285 4.570 -0.000 0.000 0.366 200 c C 0.105 174.255 174.090 0.099 0.000 1.213 200 c CA -0.659 55.628 56.329 -0.071 0.000 2.011 200 c CB 2.046 44.423 42.510 -0.222 0.000 2.306 200 c HN -0.092 nan 8.230 nan 0.000 0.527 201 V N 1.521 121.428 119.914 -0.012 0.000 2.588 201 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 201 V C 0.001 175.969 176.094 -0.209 0.000 1.042 201 V CA -0.260 61.959 62.300 -0.137 0.000 0.877 201 V CB 1.987 33.567 31.823 -0.406 0.000 0.996 201 V HN 1.056 nan 8.190 nan 0.000 0.425 202 T N 2.012 116.382 114.554 -0.308 0.000 2.887 202 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 202 T C -0.579 173.907 174.700 -0.356 0.000 1.021 202 T CA -0.563 61.297 62.100 -0.400 0.000 1.000 202 T CB 2.115 70.603 68.868 -0.634 0.000 1.034 202 T HN 0.578 nan 8.240 nan 0.000 0.467 203 I N 3.614 124.000 120.570 -0.305 0.000 2.321 203 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 203 I C -0.010 176.048 176.117 -0.097 0.000 0.998 203 I CA -1.077 60.117 61.300 -0.177 0.000 1.227 203 I CB 0.759 38.663 38.000 -0.159 0.000 1.368 203 I HN 0.745 nan 8.210 nan 0.000 0.466 204 V N 3.706 123.600 119.914 -0.033 0.000 2.904 204 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 204 V C 0.966 177.059 176.094 -0.002 0.000 1.067 204 V CA -0.428 61.857 62.300 -0.025 0.000 1.044 204 V CB 1.058 32.873 31.823 -0.013 0.000 1.050 204 V HN 0.741 nan 8.190 nan 0.000 0.475 205 D N 2.723 123.122 120.400 -0.001 0.000 2.339 205 D HA -0.260 4.380 4.640 -0.000 0.000 0.189 205 D C 1.468 177.773 176.300 0.009 0.000 1.022 205 D CA 2.677 56.680 54.000 0.005 0.000 0.884 205 D CB -0.464 40.339 40.800 0.005 0.000 0.916 205 D HN 0.990 nan 8.370 nan 0.000 0.453 206 N N -0.287 118.419 118.700 0.010 0.000 2.413 206 N HA 0.105 4.845 4.740 -0.000 0.000 0.207 206 N C 1.312 176.833 175.510 0.019 0.000 1.206 206 N CA 0.928 53.984 53.050 0.011 0.000 0.832 206 N CB 0.067 38.556 38.487 0.005 0.000 1.037 206 N HN 0.294 nan 8.380 nan 0.000 0.467 207 G N -0.492 108.329 108.800 0.035 0.000 2.245 207 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 207 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 207 G C -0.036 174.931 174.900 0.112 0.000 0.985 207 G CA 0.505 45.645 45.100 0.067 0.000 0.625 207 G HN 0.403 nan 8.290 nan 0.000 0.536 208 L N -0.469 120.797 121.223 0.073 0.000 2.464 208 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 208 L C 0.593 177.608 176.870 0.242 0.000 1.199 208 L CA -0.734 54.147 54.840 0.068 0.000 0.818 208 L CB 0.299 42.372 42.059 0.023 0.000 1.102 208 L HN 0.139 nan 8.230 nan 0.000 0.473 209 W N 1.179 122.375 121.300 -0.173 0.000 2.551 209 W HA 0.409 5.069 4.660 -0.000 0.000 0.330 209 W C -0.117 176.401 176.519 -0.001 0.000 1.063 209 W CA -0.965 56.235 57.345 -0.242 0.000 1.222 209 W CB 0.754 29.793 29.460 -0.701 0.000 1.349 209 W HN 0.317 nan 8.180 nan 0.000 0.536 210 N N 1.955 120.773 118.700 0.196 0.000 2.260 210 N HA 0.194 4.934 4.740 -0.000 0.000 0.293 210 N C -1.430 174.196 175.510 0.193 0.000 1.058 210 N CA -0.523 52.654 53.050 0.212 0.000 0.824 210 N CB 1.383 39.902 38.487 0.054 0.000 1.551 210 N HN 0.334 nan 8.380 nan 0.000 0.475 211 D N 2.597 123.154 120.400 0.261 0.000 2.304 211 D HA 0.356 4.996 4.640 -0.000 0.000 0.250 211 D C -0.348 176.039 176.300 0.145 0.000 1.107 211 D CA -0.096 54.033 54.000 0.215 0.000 0.885 211 D CB 1.174 42.123 40.800 0.248 0.000 1.192 211 D HN 0.455 nan 8.370 nan 0.000 0.436 212 I N 0.213 120.852 120.570 0.114 0.000 3.174 212 I HA 0.263 4.433 4.170 -0.000 0.000 0.313 212 I C -0.501 175.666 176.117 0.082 0.000 1.155 212 I CA -0.783 60.566 61.300 0.081 0.000 0.977 212 I CB 2.251 40.221 38.000 -0.049 0.000 1.248 212 I HN 0.450 nan 8.210 nan 0.000 0.453 213 S N 2.381 118.059 115.700 -0.036 0.000 2.549 213 S HA 0.060 4.530 4.470 -0.000 0.000 0.283 213 S C 1.098 175.758 174.600 0.100 0.000 1.320 213 S CA -0.262 57.871 58.200 -0.112 0.000 1.058 213 S CB 0.277 63.193 63.200 -0.473 0.000 0.882 213 S HN 0.748 nan 8.310 nan 0.000 0.498 214 c N 3.987 122.619 118.600 0.053 0.000 2.449 214 c HA 0.015 4.585 4.570 -0.000 0.000 0.283 214 c C 2.393 176.560 174.090 0.129 0.000 1.453 214 c CA 0.202 56.557 56.329 0.044 0.000 1.779 214 c CB -1.546 40.923 42.510 -0.068 0.000 1.779 214 c HN 0.895 nan 8.230 nan 0.000 0.546 215 Q N 0.696 120.553 119.800 0.096 0.000 2.389 215 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 215 Q C 1.135 177.216 176.000 0.136 0.000 0.944 215 Q CA 0.349 56.204 55.803 0.087 0.000 0.908 215 Q CB 0.010 28.764 28.738 0.025 0.000 1.002 215 Q HN 0.688 nan 8.270 nan 0.000 0.493 216 A N 0.798 123.736 122.820 0.197 0.000 2.366 216 A HA 0.310 4.630 4.320 -0.000 0.000 0.249 216 A C -0.099 177.643 177.584 0.263 0.000 1.084 216 A CA -0.263 51.879 52.037 0.174 0.000 0.794 216 A CB 0.690 19.800 19.000 0.183 0.000 1.034 216 A HN 0.069 nan 8.150 nan 0.000 0.491 217 S N 1.468 117.168 115.700 -0.000 0.000 2.438 217 S HA 0.528 4.998 4.470 -0.000 0.000 0.293 217 S C -0.441 173.902 174.600 -0.428 0.000 1.141 217 S CA -0.416 57.769 58.200 -0.026 0.000 1.080 217 S CB 0.057 63.233 63.200 -0.041 0.000 0.978 217 S HN 0.696 nan 8.310 nan 0.000 0.479 218 H N 0.537 119.570 119.070 -0.063 0.000 2.907 218 H HA 0.343 4.899 4.556 -0.000 0.000 0.361 218 H C -0.185 175.119 175.328 -0.040 0.000 1.194 218 H CA -0.705 55.192 56.048 -0.252 0.000 1.152 218 H CB 1.264 30.557 29.762 -0.782 0.000 1.867 218 H HN 0.383 nan 8.280 nan 0.000 0.561 219 T N 1.334 115.929 114.554 0.068 0.000 2.902 219 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 219 T C 0.460 175.234 174.700 0.123 0.000 1.012 219 T CA -0.231 61.920 62.100 0.084 0.000 1.151 219 T CB 0.134 69.042 68.868 0.067 0.000 0.946 219 T HN 0.547 nan 8.240 nan 0.000 0.542 220 A N 3.667 126.548 122.820 0.100 0.000 2.302 220 A HA 0.550 4.870 4.320 -0.000 0.000 0.295 220 A C -0.186 177.420 177.584 0.037 0.000 1.235 220 A CA -0.560 51.530 52.037 0.088 0.000 0.876 220 A CB 0.200 19.233 19.000 0.055 0.000 1.133 220 A HN 0.691 nan 8.150 nan 0.000 0.533 221 V N 3.340 123.279 119.914 0.042 0.000 2.443 221 V HA 0.251 4.371 4.120 -0.000 0.000 0.293 221 V C -0.173 175.929 176.094 0.014 0.000 1.021 221 V CA -0.636 61.681 62.300 0.028 0.000 0.848 221 V CB 1.037 32.872 31.823 0.020 0.000 0.998 221 V HN 1.022 nan 8.190 nan 0.000 0.424 222 c N 3.712 122.302 118.600 -0.017 0.000 2.364 222 c HA 0.666 5.236 4.570 -0.000 0.000 0.356 222 c C 0.305 174.227 174.090 -0.279 0.000 1.201 222 c CA -0.581 55.635 56.329 -0.189 0.000 2.227 222 c CB 1.052 43.405 42.510 -0.260 0.000 2.387 222 c HN 0.946 nan 8.230 nan 0.000 0.546 223 E N 0.561 120.436 120.200 -0.541 0.000 2.199 223 E HA 0.659 5.009 4.350 -0.000 0.000 0.269 223 E C -1.831 174.147 176.600 -1.036 0.000 0.899 223 E CA -0.326 55.727 56.400 -0.579 0.000 0.772 223 E CB 0.994 30.572 29.700 -0.203 0.000 1.155 223 E HN 0.556 nan 8.360 nan 0.000 0.408 224 F N 3.146 122.729 119.950 -0.611 0.000 2.551 224 F HA 0.419 4.946 4.527 0.000 0.000 0.316 224 F C -2.079 173.565 175.800 -0.260 0.000 1.089 224 F CA -2.261 55.460 58.000 -0.465 0.000 0.915 224 F CB 1.632 40.197 39.000 -0.726 0.000 1.186 224 F HN 0.360 nan 8.300 nan 0.000 0.456 225 P HA 0.058 nan 4.420 nan 0.000 0.269 225 P C -0.508 176.855 177.300 0.104 0.000 1.205 225 P CA 0.009 63.137 63.100 0.048 0.000 0.780 225 P CB 0.436 32.171 31.700 0.058 0.000 0.858 226 A N 0.000 122.851 122.820 0.052 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 226 A CA 0.000 52.069 52.037 0.053 0.000 0.836 226 A CB 0.000 19.013 19.000 0.022 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486