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 1fif_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDD ScQRPYTAVc 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 -0.261 120.308 120.570 -0.002 0.000 2.264 74 I HA -0.187 3.985 4.170 0.003 0.000 0.248 74 I C 1.535 177.651 176.117 -0.002 0.000 1.111 74 I CA 2.178 63.477 61.300 -0.002 0.000 1.382 74 I CB -0.234 37.765 38.000 -0.002 0.000 1.060 74 I HN 0.667 nan 8.210 nan 0.000 0.418 75 E N 1.523 121.722 120.200 -0.002 0.000 2.110 75 E HA -0.122 4.230 4.350 0.003 0.000 0.193 75 E C 2.296 178.894 176.600 -0.002 0.000 0.988 75 E CA 1.435 57.834 56.400 -0.002 0.000 0.804 75 E CB -0.335 29.364 29.700 -0.002 0.000 0.745 75 E HN 0.424 nan 8.360 nan 0.000 0.458 76 V N 0.900 120.812 119.914 -0.002 0.000 2.379 76 V HA -0.234 3.888 4.120 0.003 0.000 0.245 76 V C 2.265 178.358 176.094 -0.003 0.000 1.044 76 V CA 1.717 64.016 62.300 -0.003 0.000 1.036 76 V CB -0.345 31.476 31.823 -0.002 0.000 0.664 76 V HN 0.188 nan 8.190 nan 0.000 0.453 77 K N -0.406 119.993 120.400 -0.003 0.000 2.097 77 K HA -0.202 4.120 4.320 0.003 0.000 0.206 77 K C 2.131 178.730 176.600 -0.003 0.000 1.049 77 K CA 1.439 57.724 56.287 -0.003 0.000 0.933 77 K CB -0.181 32.318 32.500 -0.003 0.000 0.717 77 K HN 0.290 nan 8.250 nan 0.000 0.442 78 L N 0.847 122.068 121.223 -0.003 0.000 2.027 78 L HA -0.084 4.258 4.340 0.003 0.000 0.206 78 L C 2.201 179.069 176.870 -0.003 0.000 1.074 78 L CA 1.992 56.830 54.840 -0.003 0.000 0.745 78 L CB -0.736 41.321 42.059 -0.002 0.000 0.898 78 L HN 0.209 nan 8.230 nan 0.000 0.433 79 A N -0.628 122.190 122.820 -0.003 0.000 1.902 79 A HA -0.264 4.058 4.320 0.003 0.000 0.217 79 A C 2.108 179.690 177.584 -0.004 0.000 1.181 79 A CA 2.188 54.223 52.037 -0.003 0.000 0.623 79 A CB -0.979 18.019 19.000 -0.003 0.000 0.818 79 A HN 0.684 nan 8.150 nan 0.000 0.443 80 N N -0.786 117.912 118.700 -0.004 0.000 2.120 80 N HA -0.119 4.624 4.740 0.003 0.000 0.188 80 N C 1.840 177.348 175.510 -0.004 0.000 1.024 80 N CA 1.582 54.629 53.050 -0.004 0.000 0.852 80 N CB -0.245 38.240 38.487 -0.004 0.000 1.003 80 N HN 0.475 nan 8.380 nan 0.000 0.424 81 M N 0.773 120.370 119.600 -0.004 0.000 2.175 81 M HA -0.111 4.371 4.480 0.003 0.000 0.264 81 M C 1.689 177.986 176.300 -0.005 0.000 1.063 81 M CA 1.337 56.635 55.300 -0.004 0.000 1.119 81 M CB -0.080 32.518 32.600 -0.004 0.000 1.377 81 M HN 0.135 nan 8.290 nan 0.000 0.415 82 E N 0.507 120.705 120.200 -0.004 0.000 2.110 82 E HA -0.155 4.197 4.350 0.003 0.000 0.193 82 E C 2.122 178.719 176.600 -0.005 0.000 0.988 82 E CA 1.230 57.627 56.400 -0.004 0.000 0.804 82 E CB -0.163 29.535 29.700 -0.004 0.000 0.745 82 E HN 0.518 nan 8.360 nan 0.000 0.458 83 A N 1.561 124.378 122.820 -0.005 0.000 1.930 83 A HA -0.195 4.127 4.320 0.003 0.000 0.217 83 A C 2.003 179.583 177.584 -0.007 0.000 1.175 83 A CA 1.121 53.154 52.037 -0.006 0.000 0.627 83 A CB -0.216 18.781 19.000 -0.006 0.000 0.815 83 A HN 0.053 nan 8.150 nan 0.000 0.443 84 E N 0.048 120.244 120.200 -0.006 0.000 2.077 84 E HA -0.151 4.202 4.350 0.003 0.000 0.193 84 E C 1.974 178.570 176.600 -0.007 0.000 0.989 84 E CA 1.051 57.447 56.400 -0.007 0.000 0.800 84 E CB -0.394 29.302 29.700 -0.006 0.000 0.746 84 E HN 0.731 nan 8.360 nan 0.000 0.452 85 I N 1.717 122.283 120.570 -0.007 0.000 2.226 85 I HA -0.279 3.894 4.170 0.003 0.000 0.245 85 I C 1.948 178.060 176.117 -0.008 0.000 1.100 85 I CA 0.859 62.155 61.300 -0.007 0.000 1.374 85 I CB -0.305 37.692 38.000 -0.006 0.000 1.057 85 I HN 0.041 nan 8.210 nan 0.000 0.413 86 N N 0.324 119.019 118.700 -0.008 0.000 2.166 86 N HA -0.137 4.605 4.740 0.003 0.000 0.186 86 N C 1.822 177.326 175.510 -0.010 0.000 1.019 86 N CA 1.682 54.727 53.050 -0.008 0.000 0.856 86 N CB -0.546 37.936 38.487 -0.008 0.000 0.993 86 N HN 0.328 nan 8.380 nan 0.000 0.426 87 T N 1.728 116.276 114.554 -0.010 0.000 2.777 87 T HA 0.041 4.393 4.350 0.003 0.000 0.266 87 T C 2.151 176.844 174.700 -0.012 0.000 1.040 87 T CA 0.506 62.599 62.100 -0.011 0.000 1.141 87 T CB -0.129 68.733 68.868 -0.010 0.000 0.868 87 T HN 0.132 nan 8.240 nan 0.000 0.444 88 L N 0.419 121.635 121.223 -0.011 0.000 2.093 88 L HA -0.060 4.282 4.340 0.003 0.000 0.208 88 L C 2.637 179.499 176.870 -0.013 0.000 1.085 88 L CA 1.312 56.145 54.840 -0.012 0.000 0.755 88 L CB -0.367 41.686 42.059 -0.011 0.000 0.904 88 L HN 0.199 nan 8.230 nan 0.000 0.435 89 K N -0.714 119.679 120.400 -0.012 0.000 2.211 89 K HA -0.071 4.252 4.320 0.003 0.000 0.203 89 K C 2.243 178.834 176.600 -0.014 0.000 1.050 89 K CA 1.173 57.453 56.287 -0.012 0.000 0.945 89 K CB -0.003 32.491 32.500 -0.010 0.000 0.732 89 K HN 0.174 nan 8.250 nan 0.000 0.451 90 S N 1.255 116.946 115.700 -0.015 0.000 2.371 90 S HA -0.066 4.406 4.470 0.003 0.000 0.224 90 S C 1.659 176.247 174.600 -0.020 0.000 1.029 90 S CA 1.100 59.289 58.200 -0.017 0.000 0.978 90 S CB 0.023 63.213 63.200 -0.017 0.000 0.833 90 S HN 0.275 nan 8.310 nan 0.000 0.466 91 K N 0.727 121.116 120.400 -0.019 0.000 2.097 91 K HA 0.005 4.327 4.320 0.003 0.000 0.205 91 K C 2.014 178.601 176.600 -0.021 0.000 1.050 91 K CA 0.767 57.042 56.287 -0.020 0.000 0.938 91 K CB -0.284 32.206 32.500 -0.017 0.000 0.718 91 K HN 0.169 nan 8.250 nan 0.000 0.442 92 L N 1.857 123.068 121.223 -0.020 0.000 2.093 92 L HA -0.149 4.193 4.340 0.003 0.000 0.208 92 L C 2.238 179.094 176.870 -0.024 0.000 1.085 92 L CA 1.851 56.678 54.840 -0.022 0.000 0.755 92 L CB -0.454 41.593 42.059 -0.021 0.000 0.904 92 L HN 0.088 nan 8.230 nan 0.000 0.435 93 E N -0.416 119.771 120.200 -0.023 0.000 2.085 93 E HA -0.262 4.090 4.350 0.003 0.000 0.194 93 E C 2.069 178.652 176.600 -0.029 0.000 0.994 93 E CA 1.749 58.134 56.400 -0.024 0.000 0.801 93 E CB -0.605 29.081 29.700 -0.023 0.000 0.743 93 E HN 0.412 nan 8.360 nan 0.000 0.453 94 L N 0.301 121.506 121.223 -0.030 0.000 2.046 94 L HA -0.096 4.246 4.340 0.003 0.000 0.208 94 L C 2.185 179.039 176.870 -0.028 0.000 1.077 94 L CA 2.343 57.161 54.840 -0.036 0.000 0.747 94 L CB -1.082 40.956 42.059 -0.035 0.000 0.896 94 L HN 0.161 nan 8.230 nan 0.000 0.432 95 T N -0.149 114.393 114.554 -0.020 0.000 2.720 95 T HA -0.186 4.166 4.350 0.003 0.000 0.268 95 T C 1.709 176.413 174.700 0.006 0.000 1.037 95 T CA 2.023 64.118 62.100 -0.009 0.000 1.144 95 T CB -0.492 68.365 68.868 -0.019 0.000 0.864 95 T HN 0.524 nan 8.240 nan 0.000 0.444 96 N N 0.375 119.068 118.700 -0.010 0.000 2.142 96 N HA -0.055 4.687 4.740 0.003 0.000 0.186 96 N C 2.015 177.516 175.510 -0.015 0.000 1.023 96 N CA 0.850 53.897 53.050 -0.006 0.000 0.852 96 N CB -0.000 38.470 38.487 -0.028 0.000 0.998 96 N HN 0.358 nan 8.380 nan 0.000 0.424 97 K N 0.638 121.015 120.400 -0.037 0.000 2.026 97 K HA -0.129 4.193 4.320 0.003 0.000 0.208 97 K C 1.977 178.552 176.600 -0.042 0.000 1.048 97 K CA 0.822 57.072 56.287 -0.061 0.000 0.929 97 K CB -0.263 32.195 32.500 -0.070 0.000 0.713 97 K HN 0.093 nan 8.250 nan 0.000 0.439 98 L N 0.921 122.135 121.223 -0.015 0.000 2.046 98 L HA -0.187 4.155 4.340 0.003 0.000 0.208 98 L C 2.323 179.242 176.870 0.081 0.000 1.077 98 L CA 1.952 56.810 54.840 0.031 0.000 0.747 98 L CB -0.719 41.353 42.059 0.022 0.000 0.896 98 L HN 0.229 nan 8.230 nan 0.000 0.432 99 H N -0.363 118.685 119.070 -0.036 0.000 2.321 99 H HA -0.063 4.495 4.556 0.003 0.000 0.300 99 H C 2.070 177.309 175.328 -0.149 0.000 1.087 99 H CA 1.895 57.911 56.048 -0.053 0.000 1.319 99 H CB -0.213 29.515 29.762 -0.055 0.000 1.379 99 H HN 0.396 nan 8.280 nan 0.000 0.501 100 A N 0.132 122.717 122.820 -0.392 0.000 1.908 100 A HA -0.164 4.159 4.320 0.003 0.000 0.218 100 A C 2.390 179.609 177.584 -0.609 0.000 1.181 100 A CA 1.541 53.041 52.037 -0.894 0.000 0.627 100 A CB -1.319 17.221 19.000 -0.766 0.000 0.818 100 A HN 0.572 nan 8.150 nan 0.000 0.445 101 F N 2.085 121.798 119.950 -0.397 0.000 2.069 101 F HA -0.231 4.298 4.527 0.003 0.000 0.298 101 F C 2.801 178.475 175.800 -0.209 0.000 1.113 101 F CA 2.204 60.054 58.000 -0.249 0.000 1.214 101 F CB -0.555 38.351 39.000 -0.156 0.000 0.978 101 F HN 0.321 nan 8.300 nan 0.000 0.474 102 S N -0.201 115.406 115.700 -0.154 0.000 2.419 102 S HA -0.191 4.281 4.470 0.003 0.000 0.235 102 S C 1.687 176.142 174.600 -0.242 0.000 1.019 102 S CA 1.298 59.375 58.200 -0.206 0.000 0.982 102 S CB -0.540 62.625 63.200 -0.057 0.000 0.789 102 S HN 0.363 nan 8.310 nan 0.000 0.490 103 M N 0.959 120.385 119.600 -0.290 0.000 2.505 103 M HA 0.310 4.792 4.480 0.003 0.000 0.230 103 M C 1.562 177.871 176.300 0.015 0.000 1.153 103 M CA 0.519 55.759 55.300 -0.099 0.000 0.997 103 M CB -0.719 31.903 32.600 0.036 0.000 1.606 103 M HN 0.672 nan 8.290 nan 0.000 0.481 104 G N 1.049 109.755 108.800 -0.157 0.000 2.159 104 G HA2 -0.240 3.723 3.960 0.003 0.000 0.227 104 G HA3 -0.240 3.723 3.960 0.003 0.000 0.227 104 G C 0.286 175.161 174.900 -0.041 0.000 0.986 104 G CA -0.011 45.033 45.100 -0.092 0.000 0.651 104 G HN 0.454 nan 8.290 nan 0.000 0.523 105 K N 1.131 121.441 120.400 -0.150 0.000 2.412 105 K HA 0.278 4.600 4.320 0.003 0.000 0.284 105 K C 0.289 176.869 176.600 -0.034 0.000 1.046 105 K CA -0.140 56.093 56.287 -0.089 0.000 0.999 105 K CB 0.263 32.556 32.500 -0.345 0.000 0.941 105 K HN -0.003 nan 8.250 nan 0.000 0.474 106 K N 2.159 122.570 120.400 0.019 0.000 2.144 106 K HA 0.076 4.398 4.320 0.003 0.000 0.270 106 K C -0.116 176.503 176.600 0.031 0.000 1.005 106 K CA -0.308 55.997 56.287 0.031 0.000 0.932 106 K CB 1.385 33.908 32.500 0.039 0.000 1.021 106 K HN 0.796 nan 8.250 nan 0.000 0.462 107 S N -0.093 115.632 115.700 0.042 0.000 2.546 107 S HA 0.190 4.663 4.470 0.003 0.000 0.290 107 S C 1.174 175.783 174.600 0.015 0.000 1.290 107 S CA 0.228 58.444 58.200 0.027 0.000 1.069 107 S CB 0.036 63.252 63.200 0.028 0.000 0.846 107 S HN 0.876 nan 8.310 nan 0.000 0.495 108 G N 1.741 110.544 108.800 0.006 0.000 2.175 108 G HA2 -0.236 3.726 3.960 0.003 0.000 0.265 108 G HA3 -0.236 3.726 3.960 0.003 0.000 0.265 108 G C -0.007 174.894 174.900 0.002 0.000 0.979 108 G CA 0.545 45.647 45.100 0.003 0.000 0.663 108 G HN 0.741 nan 8.290 nan 0.000 0.533 109 K N 0.124 120.527 120.400 0.004 0.000 2.281 109 K HA 0.509 4.831 4.320 0.003 0.000 0.242 109 K C 0.529 177.113 176.600 -0.027 0.000 0.971 109 K CA -0.858 55.428 56.287 -0.001 0.000 0.834 109 K CB 1.443 33.959 32.500 0.026 0.000 1.181 109 K HN 0.225 nan 8.250 nan 0.000 0.435 110 K N 0.603 120.945 120.400 -0.097 0.000 2.276 110 K HA 0.133 4.455 4.320 0.003 0.000 0.259 110 K C -0.249 176.207 176.600 -0.240 0.000 1.001 110 K CA -0.165 55.990 56.287 -0.220 0.000 0.927 110 K CB 0.265 32.496 32.500 -0.448 0.000 0.969 110 K HN 0.321 nan 8.250 nan 0.000 0.490 111 F N 3.426 123.170 119.950 -0.344 0.000 2.388 111 F HA 0.355 4.885 4.527 0.004 0.000 0.358 111 F C -1.325 174.354 175.800 -0.201 0.000 1.122 111 F CA -1.408 56.485 58.000 -0.179 0.000 1.056 111 F CB 0.144 39.150 39.000 0.010 0.000 1.155 111 F HN 0.238 nan 8.300 nan 0.000 0.461 112 F N 5.834 125.760 119.950 -0.039 0.000 2.421 112 F HA 0.687 5.216 4.527 0.003 0.000 0.337 112 F C -0.187 175.400 175.800 -0.356 0.000 1.105 112 F CA -0.997 56.883 58.000 -0.199 0.000 1.049 112 F CB 1.667 40.624 39.000 -0.072 0.000 1.139 112 F HN 0.349 nan 8.300 nan 0.000 0.479 113 V N 2.022 121.842 119.914 -0.156 0.000 3.087 113 V HA 0.791 4.913 4.120 0.003 0.000 0.306 113 V C -1.170 174.869 176.094 -0.091 0.000 1.187 113 V CA -0.142 62.053 62.300 -0.175 0.000 0.999 113 V CB 2.483 34.098 31.823 -0.346 0.000 1.049 113 V HN 0.869 nan 8.190 nan 0.000 0.431 114 T N 2.583 117.056 114.554 -0.135 0.000 2.883 114 T HA 0.452 4.805 4.350 0.003 0.000 0.301 114 T C -0.110 174.425 174.700 -0.276 0.000 1.158 114 T CA 0.013 61.999 62.100 -0.190 0.000 1.007 114 T CB 1.578 70.297 68.868 -0.248 0.000 1.186 114 T HN 0.999 nan 8.240 nan 0.000 0.499 115 N N 1.478 120.065 118.700 -0.189 0.000 2.203 115 N HA 0.096 4.838 4.740 0.003 0.000 0.207 115 N C 0.330 175.815 175.510 -0.041 0.000 1.130 115 N CA -0.036 52.952 53.050 -0.103 0.000 0.861 115 N CB -0.374 38.112 38.487 -0.002 0.000 1.005 115 N HN 0.809 nan 8.380 nan 0.000 0.507 116 H N -1.165 117.924 119.070 0.031 0.000 3.211 116 H HA -0.168 4.390 4.556 0.003 0.000 0.240 116 H C -0.525 174.815 175.328 0.020 0.000 1.148 116 H CA 1.171 57.233 56.048 0.023 0.000 1.160 116 H CB -1.649 28.124 29.762 0.020 0.000 1.232 116 H HN 0.610 nan 8.280 nan 0.000 0.321 117 E N 1.133 121.385 120.200 0.087 0.000 2.283 117 E HA 0.348 4.700 4.350 0.003 0.000 0.278 117 E C 0.061 176.694 176.600 0.055 0.000 1.027 117 E CA -0.518 55.920 56.400 0.065 0.000 0.843 117 E CB 0.869 30.598 29.700 0.048 0.000 1.062 117 E HN 0.228 nan 8.360 nan 0.000 0.401 118 R N 4.375 124.898 120.500 0.038 0.000 2.346 118 R HA 0.492 4.834 4.340 0.003 0.000 0.311 118 R C -0.111 176.211 176.300 0.036 0.000 0.983 118 R CA -0.239 55.874 56.100 0.023 0.000 0.880 118 R CB 1.192 31.471 30.300 -0.035 0.000 1.100 118 R HN 0.556 nan 8.270 nan 0.000 0.453 119 M N 0.166 119.820 119.600 0.089 0.000 2.773 119 M HA 0.548 5.030 4.480 0.003 0.000 0.270 119 M C -2.983 173.466 176.300 0.248 0.000 1.238 119 M CA -2.559 52.810 55.300 0.114 0.000 0.832 119 M CB 2.248 34.901 32.600 0.088 0.000 1.672 119 M HN 0.139 nan 8.290 nan 0.000 0.480 120 P HA 0.157 nan 4.420 nan 0.000 0.272 120 P C 0.014 177.448 177.300 0.224 0.000 1.230 120 P CA -0.255 63.017 63.100 0.286 0.000 0.788 120 P CB 0.322 32.108 31.700 0.144 0.000 0.949 121 F N 2.305 122.144 119.950 -0.185 0.000 2.120 121 F HA -0.280 4.248 4.527 0.002 0.000 0.300 121 F C 2.242 177.903 175.800 -0.232 0.000 1.095 121 F CA 2.601 60.252 58.000 -0.582 0.000 1.249 121 F CB -0.907 37.549 39.000 -0.908 0.000 0.995 121 F HN 0.306 nan 8.300 nan 0.000 0.480 122 S N -0.312 115.322 115.700 -0.110 0.000 2.400 122 S HA -0.209 4.263 4.470 0.003 0.000 0.232 122 S C 2.016 176.519 174.600 -0.162 0.000 1.025 122 S CA 1.112 59.224 58.200 -0.147 0.000 0.993 122 S CB -0.536 62.645 63.200 -0.031 0.000 0.808 122 S HN 0.357 nan 8.310 nan 0.000 0.478 123 K N 1.027 121.371 120.400 -0.094 0.000 2.103 123 K HA 0.141 4.463 4.320 0.003 0.000 0.204 123 K C 2.276 178.818 176.600 -0.097 0.000 1.052 123 K CA 1.020 57.270 56.287 -0.062 0.000 0.945 123 K CB -0.832 31.667 32.500 -0.001 0.000 0.722 123 K HN 0.406 nan 8.250 nan 0.000 0.443 124 V N 2.002 121.833 119.914 -0.138 0.000 2.307 124 V HA -0.224 3.898 4.120 0.003 0.000 0.245 124 V C 2.306 178.248 176.094 -0.253 0.000 1.045 124 V CA 1.636 63.846 62.300 -0.150 0.000 1.024 124 V CB -0.423 31.334 31.823 -0.111 0.000 0.651 124 V HN 0.296 nan 8.190 nan 0.000 0.449 125 K N 0.412 120.552 120.400 -0.434 0.000 2.032 125 K HA -0.172 4.150 4.320 0.003 0.000 0.209 125 K C 2.353 178.829 176.600 -0.206 0.000 1.048 125 K CA 1.630 57.689 56.287 -0.380 0.000 0.927 125 K CB -0.487 31.733 32.500 -0.466 0.000 0.712 125 K HN 0.470 nan 8.250 nan 0.000 0.441 126 A N 1.465 124.187 122.820 -0.163 0.000 1.902 126 A HA -0.165 4.157 4.320 0.003 0.000 0.217 126 A C 2.106 179.649 177.584 -0.068 0.000 1.181 126 A CA 1.187 53.167 52.037 -0.095 0.000 0.623 126 A CB -0.536 18.421 19.000 -0.071 0.000 0.818 126 A HN 0.229 nan 8.150 nan 0.000 0.443 127 L N -0.051 121.132 121.223 -0.068 0.000 1.994 127 L HA -0.167 4.175 4.340 0.003 0.000 0.208 127 L C 2.497 179.349 176.870 -0.029 0.000 1.071 127 L CA 2.261 57.080 54.840 -0.035 0.000 0.745 127 L CB -1.043 41.001 42.059 -0.025 0.000 0.892 127 L HN 0.476 nan 8.230 nan 0.000 0.431 128 c N -1.306 117.252 118.600 -0.069 0.000 2.425 128 c HA -0.131 4.441 4.570 0.003 0.000 0.277 128 c C 3.213 177.264 174.090 -0.065 0.000 1.280 128 c CA 1.125 57.401 56.329 -0.089 0.000 1.744 128 c CB -1.176 41.232 42.510 -0.169 0.000 1.989 128 c HN 0.748 nan 8.230 nan 0.000 0.491 129 S N 0.411 116.071 115.700 -0.068 0.000 2.368 129 S HA -0.231 4.241 4.470 0.003 0.000 0.225 129 S C 1.920 176.520 174.600 -0.001 0.000 1.030 129 S CA 1.910 60.084 58.200 -0.042 0.000 0.999 129 S CB -0.434 62.735 63.200 -0.052 0.000 0.844 129 S HN 0.756 nan 8.310 nan 0.000 0.459 130 E N -0.055 120.147 120.200 0.003 0.000 2.265 130 E HA -0.042 4.310 4.350 0.003 0.000 0.196 130 E C 1.411 178.044 176.600 0.055 0.000 0.996 130 E CA 0.802 57.215 56.400 0.021 0.000 0.832 130 E CB -0.073 29.635 29.700 0.012 0.000 0.756 130 E HN 0.576 nan 8.360 nan 0.000 0.491 131 L N -0.251 121.030 121.223 0.096 0.000 2.607 131 L HA 0.237 4.579 4.340 0.003 0.000 0.228 131 L C 0.285 177.321 176.870 0.276 0.000 1.123 131 L CA -0.264 54.689 54.840 0.188 0.000 0.890 131 L CB 0.310 42.552 42.059 0.306 0.000 1.103 131 L HN 0.013 nan 8.230 nan 0.000 0.468 132 R N 0.179 120.778 120.500 0.165 0.000 3.656 132 R HA -0.133 4.209 4.340 0.003 0.000 0.297 132 R C 0.055 176.460 176.300 0.174 0.000 1.166 132 R CA 0.760 56.950 56.100 0.150 0.000 0.799 132 R CB -2.150 28.239 30.300 0.150 0.000 1.285 132 R HN 0.510 nan 8.270 nan 0.000 0.477 133 G N -2.107 106.701 108.800 0.013 0.000 3.211 133 G HA2 0.768 4.730 3.960 0.003 0.000 0.262 133 G HA3 0.768 4.730 3.960 0.003 0.000 0.262 133 G C -0.495 174.222 174.900 -0.305 0.000 1.352 133 G CA 0.222 45.078 45.100 -0.406 0.000 1.004 133 G HN 0.367 nan 8.290 nan 0.000 0.559 134 T N -3.405 110.920 114.554 -0.382 0.000 2.841 134 T HA 0.574 4.926 4.350 0.003 0.000 0.296 134 T C -0.520 174.056 174.700 -0.206 0.000 1.166 134 T CA -0.615 61.352 62.100 -0.221 0.000 1.007 134 T CB 1.314 70.097 68.868 -0.142 0.000 1.253 134 T HN 0.585 nan 8.240 nan 0.000 0.511 135 V N 1.839 121.674 119.914 -0.131 0.000 2.599 135 V HA 0.443 4.565 4.120 0.003 0.000 0.300 135 V C 1.414 177.503 176.094 -0.008 0.000 1.034 135 V CA -0.211 62.046 62.300 -0.072 0.000 1.115 135 V CB -0.086 31.711 31.823 -0.043 0.000 0.934 135 V HN 1.266 nan 8.190 nan 0.000 0.485 136 A N 6.784 129.618 122.820 0.024 0.000 2.567 136 A HA 0.366 4.689 4.320 0.003 0.000 0.240 136 A C -0.183 177.435 177.584 0.058 0.000 1.053 136 A CA 0.434 52.534 52.037 0.106 0.000 0.755 136 A CB -0.361 18.658 19.000 0.031 0.000 0.978 136 A HN 0.750 nan 8.150 nan 0.000 0.507 137 I N 5.075 125.721 120.570 0.127 0.000 2.468 137 I HA 0.306 4.478 4.170 0.003 0.000 0.285 137 I C -2.383 173.801 176.117 0.112 0.000 1.039 137 I CA -2.017 59.327 61.300 0.074 0.000 1.074 137 I CB 2.837 40.854 38.000 0.029 0.000 1.228 137 I HN 0.476 nan 8.210 nan 0.000 0.436 138 P HA 0.296 nan 4.420 nan 0.000 0.293 138 P C -0.354 177.065 177.300 0.198 0.000 1.313 138 P CA -0.561 62.621 63.100 0.136 0.000 0.787 138 P CB 1.324 33.139 31.700 0.191 0.000 0.910 139 R N 2.476 122.998 120.500 0.038 0.000 2.334 139 R HA 0.163 4.505 4.340 0.003 0.000 0.216 139 R C 0.302 176.476 176.300 -0.210 0.000 0.905 139 R CA 0.246 56.360 56.100 0.024 0.000 1.064 139 R CB -0.289 30.003 30.300 -0.014 0.000 1.046 139 R HN 0.661 nan 8.270 nan 0.000 0.508 140 N N -2.887 115.458 118.700 -0.593 0.000 3.116 140 N HA 0.185 4.927 4.740 0.003 0.000 0.244 140 N C 0.088 174.995 175.510 -1.005 0.000 1.485 140 N CA -0.119 52.371 53.050 -0.934 0.000 0.884 140 N CB 0.237 38.522 38.487 -0.336 0.000 1.415 140 N HN -0.214 nan 8.380 nan 0.000 0.524 141 A N -0.357 122.066 122.820 -0.662 0.000 1.940 141 A HA -0.210 4.112 4.320 0.003 0.000 0.219 141 A C 1.732 179.238 177.584 -0.130 0.000 1.176 141 A CA 1.934 53.833 52.037 -0.232 0.000 0.631 141 A CB -0.975 18.004 19.000 -0.035 0.000 0.814 141 A HN 0.803 nan 8.150 nan 0.000 0.446 142 E N -0.091 120.038 120.200 -0.119 0.000 2.031 142 E HA -0.235 4.117 4.350 0.003 0.000 0.193 142 E C 1.925 178.510 176.600 -0.025 0.000 0.994 142 E CA 1.534 57.907 56.400 -0.046 0.000 0.800 142 E CB -0.184 29.502 29.700 -0.024 0.000 0.752 142 E HN 0.754 nan 8.360 nan 0.000 0.447 143 E N 0.170 120.349 120.200 -0.035 0.000 2.110 143 E HA -0.195 4.157 4.350 0.003 0.000 0.193 143 E C 1.977 178.520 176.600 -0.095 0.000 0.988 143 E CA 1.057 57.476 56.400 0.032 0.000 0.804 143 E CB -0.142 29.618 29.700 0.099 0.000 0.745 143 E HN 0.198 nan 8.360 nan 0.000 0.458 144 N N 1.107 119.760 118.700 -0.077 0.000 2.120 144 N HA -0.202 4.540 4.740 0.003 0.000 0.188 144 N C 1.669 177.161 175.510 -0.030 0.000 1.024 144 N CA 1.333 54.390 53.050 0.011 0.000 0.852 144 N CB 0.059 38.650 38.487 0.173 0.000 1.003 144 N HN -0.025 nan 8.380 nan 0.000 0.424 145 K N -0.308 120.077 120.400 -0.025 0.000 2.097 145 K HA -0.019 4.304 4.320 0.003 0.000 0.205 145 K C 1.853 178.430 176.600 -0.038 0.000 1.050 145 K CA 1.131 57.408 56.287 -0.017 0.000 0.938 145 K CB -0.201 32.298 32.500 -0.002 0.000 0.718 145 K HN 0.225 nan 8.250 nan 0.000 0.442 146 A N 1.310 124.103 122.820 -0.045 0.000 1.902 146 A HA -0.132 4.190 4.320 0.003 0.000 0.217 146 A C 2.062 179.553 177.584 -0.155 0.000 1.181 146 A CA 1.424 53.450 52.037 -0.018 0.000 0.623 146 A CB -0.545 18.535 19.000 0.133 0.000 0.818 146 A HN 0.336 nan 8.150 nan 0.000 0.443 147 I N -0.460 119.867 120.570 -0.405 0.000 2.179 147 I HA -0.301 3.872 4.170 0.003 0.000 0.242 147 I C 2.837 178.830 176.117 -0.206 0.000 1.088 147 I CA 1.758 62.760 61.300 -0.497 0.000 1.357 147 I CB -0.422 37.211 38.000 -0.612 0.000 1.051 147 I HN 0.567 nan 8.210 nan 0.000 0.409 148 Q N 1.475 121.198 119.800 -0.128 0.000 2.096 148 Q HA -0.276 4.066 4.340 0.003 0.000 0.204 148 Q C 1.877 177.861 176.000 -0.026 0.000 0.982 148 Q CA 1.957 57.728 55.803 -0.053 0.000 0.850 148 Q CB -0.080 28.646 28.738 -0.020 0.000 0.901 148 Q HN 0.567 nan 8.270 nan 0.000 0.422 149 E N -0.462 119.725 120.200 -0.021 0.000 2.152 149 E HA -0.110 4.242 4.350 0.003 0.000 0.192 149 E C 2.059 178.675 176.600 0.026 0.000 0.983 149 E CA 1.097 57.502 56.400 0.009 0.000 0.818 149 E CB 0.248 29.957 29.700 0.016 0.000 0.758 149 E HN 0.200 nan 8.360 nan 0.000 0.467 150 V N 0.948 120.869 119.914 0.011 0.000 2.407 150 V HA -0.168 3.954 4.120 0.003 0.000 0.245 150 V C 2.195 178.315 176.094 0.042 0.000 1.041 150 V CA 1.734 64.054 62.300 0.033 0.000 1.040 150 V CB -0.370 31.467 31.823 0.023 0.000 0.671 150 V HN 0.295 nan 8.190 nan 0.000 0.455 151 A N -1.133 121.693 122.820 0.011 0.000 1.897 151 A HA -0.150 4.172 4.320 0.003 0.000 0.215 151 A C 1.694 179.333 177.584 0.093 0.000 1.181 151 A CA 1.705 53.765 52.037 0.038 0.000 0.620 151 A CB -0.236 18.761 19.000 -0.005 0.000 0.821 151 A HN 0.547 nan 8.150 nan 0.000 0.443 152 K N -1.742 118.693 120.400 0.057 0.000 3.529 152 K HA -0.202 4.120 4.320 0.003 0.000 0.313 152 K C 0.384 177.009 176.600 0.041 0.000 1.316 152 K CA 1.425 57.742 56.287 0.051 0.000 0.988 152 K CB -2.431 30.107 32.500 0.063 0.000 1.252 152 K HN 0.826 nan 8.250 nan 0.000 0.438 153 T N -3.341 111.241 114.554 0.046 0.000 2.618 153 T HA 0.408 4.760 4.350 0.003 0.000 0.293 153 T C -0.380 174.341 174.700 0.036 0.000 1.093 153 T CA -0.383 61.743 62.100 0.042 0.000 1.061 153 T CB 1.536 70.433 68.868 0.049 0.000 1.498 153 T HN 0.131 nan 8.240 nan 0.000 0.494 154 S N 0.224 115.953 115.700 0.049 0.000 2.488 154 S HA 0.648 5.120 4.470 0.003 0.000 0.278 154 S C -0.006 174.586 174.600 -0.015 0.000 1.259 154 S CA -0.465 57.749 58.200 0.023 0.000 1.061 154 S CB -0.160 63.066 63.200 0.044 0.000 0.910 154 S HN 1.369 nan 8.310 nan 0.000 0.491 155 A N 2.881 125.638 122.820 -0.105 0.000 2.515 155 A HA 0.741 5.063 4.320 0.003 0.000 0.298 155 A C -0.690 176.819 177.584 -0.125 0.000 1.059 155 A CA -0.871 51.111 52.037 -0.091 0.000 0.698 155 A CB 0.658 19.644 19.000 -0.023 0.000 1.289 155 A HN 0.647 nan 8.150 nan 0.000 0.404 156 F N 0.627 120.599 119.950 0.036 0.000 2.496 156 F HA 0.444 4.973 4.527 0.002 0.000 0.344 156 F C 0.551 176.337 175.800 -0.023 0.000 1.155 156 F CA 0.312 58.341 58.000 0.048 0.000 1.302 156 F CB 0.539 39.719 39.000 0.300 0.000 1.159 156 F HN 0.345 nan 8.300 nan 0.000 0.595 157 L N 1.079 122.387 121.223 0.143 0.000 2.333 157 L HA 0.492 4.834 4.340 0.003 0.000 0.269 157 L C 0.772 177.712 176.870 0.116 0.000 1.010 157 L CA -1.056 53.756 54.840 -0.048 0.000 0.818 157 L CB 1.715 43.514 42.059 -0.433 0.000 1.306 157 L HN 0.711 nan 8.230 nan 0.000 0.430 158 G N 3.058 111.940 108.800 0.136 0.000 3.197 158 G HA2 0.438 4.400 3.960 0.003 0.000 0.257 158 G HA3 0.438 4.400 3.960 0.003 0.000 0.257 158 G C -0.211 174.819 174.900 0.217 0.000 0.835 158 G CA 0.134 45.385 45.100 0.252 0.000 2.001 158 G HN 0.347 nan 8.290 nan 0.000 0.625 159 I N 0.760 121.383 120.570 0.088 0.000 2.656 159 I HA 0.509 4.681 4.170 0.003 0.000 0.292 159 I C -0.277 175.858 176.117 0.030 0.000 1.144 159 I CA -0.709 60.627 61.300 0.061 0.000 1.038 159 I CB 2.875 40.842 38.000 -0.056 0.000 1.244 159 I HN 0.244 nan 8.210 nan 0.000 0.420 160 T N 0.020 114.640 114.554 0.110 0.000 2.853 160 T HA 0.383 4.735 4.350 0.003 0.000 0.311 160 T C -1.199 173.453 174.700 -0.081 0.000 1.307 160 T CA -0.777 61.347 62.100 0.041 0.000 1.019 160 T CB 2.090 70.892 68.868 -0.111 0.000 1.264 160 T HN 0.646 nan 8.240 nan 0.000 0.497 161 D N 0.136 120.324 120.400 -0.354 0.000 3.008 161 D HA 0.201 4.843 4.640 0.003 0.000 0.312 161 D C 0.498 176.603 176.300 -0.326 0.000 1.361 161 D CA -0.486 53.153 54.000 -0.601 0.000 0.858 161 D CB 0.339 40.305 40.800 -1.390 0.000 1.098 161 D HN 0.771 nan 8.370 nan 0.000 0.482 162 E N -0.299 119.790 120.200 -0.186 0.000 2.208 162 E HA -0.060 4.292 4.350 0.003 0.000 0.193 162 E C 1.831 178.370 176.600 -0.103 0.000 0.988 162 E CA 0.544 56.873 56.400 -0.117 0.000 0.828 162 E CB 0.490 30.151 29.700 -0.065 0.000 0.763 162 E HN 0.150 nan 8.360 nan 0.000 0.478 163 V N 0.547 120.398 119.914 -0.106 0.000 2.255 163 V HA -0.089 4.033 4.120 0.003 0.000 0.243 163 V C 1.027 177.057 176.094 -0.107 0.000 1.038 163 V CA 1.294 63.544 62.300 -0.084 0.000 1.008 163 V CB 0.052 31.835 31.823 -0.065 0.000 0.645 163 V HN 0.123 nan 8.190 nan 0.000 0.449 164 T N 0.352 114.818 114.554 -0.146 0.000 2.890 164 T HA 0.337 4.689 4.350 0.003 0.000 0.295 164 T C -0.640 173.910 174.700 -0.249 0.000 0.993 164 T CA -0.352 61.648 62.100 -0.167 0.000 0.979 164 T CB 1.747 70.537 68.868 -0.132 0.000 0.967 164 T HN 0.327 nan 8.240 nan 0.000 0.441 165 E N 1.870 121.900 120.200 -0.283 0.000 2.652 165 E HA 0.302 4.654 4.350 0.003 0.000 0.255 165 E C 1.416 177.787 176.600 -0.382 0.000 0.952 165 E CA 1.740 57.919 56.400 -0.369 0.000 0.947 165 E CB -0.306 29.111 29.700 -0.471 0.000 0.912 165 E HN 0.915 nan 8.360 nan 0.000 0.489 166 G N 4.148 112.715 108.800 -0.388 0.000 2.241 166 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 166 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 166 G C 0.003 174.785 174.900 -0.197 0.000 0.998 166 G CA 0.261 45.234 45.100 -0.213 0.000 0.621 166 G HN 0.527 nan 8.290 nan 0.000 0.519 167 Q N 0.654 120.274 119.800 -0.300 0.000 2.503 167 Q HA 0.515 4.857 4.340 0.003 0.000 0.227 167 Q C -0.461 175.399 176.000 -0.234 0.000 1.109 167 Q CA -0.288 55.421 55.803 -0.156 0.000 0.922 167 Q CB 0.093 28.760 28.738 -0.117 0.000 1.249 167 Q HN 0.377 nan 8.270 nan 0.000 0.530 168 F N 2.457 122.421 119.950 0.023 0.000 2.443 168 F HA 0.285 4.814 4.527 0.003 0.000 0.353 168 F C 0.733 176.483 175.800 -0.083 0.000 1.101 168 F CA 0.181 58.192 58.000 0.018 0.000 1.226 168 F CB 0.619 39.708 39.000 0.149 0.000 1.140 168 F HN 0.203 nan 8.300 nan 0.000 0.557 169 M N 2.943 122.559 119.600 0.027 0.000 2.572 169 M HA 0.326 4.808 4.480 0.003 0.000 0.299 169 M C -1.065 175.205 176.300 -0.050 0.000 1.205 169 M CA -1.043 54.212 55.300 -0.074 0.000 0.876 169 M CB 1.789 34.380 32.600 -0.015 0.000 1.728 169 M HN 0.359 nan 8.290 nan 0.000 0.458 170 Y N 0.314 120.682 120.300 0.114 0.000 2.411 170 Y HA 0.156 4.708 4.550 0.003 0.000 0.333 170 Y C 1.697 177.646 175.900 0.082 0.000 1.186 170 Y CA -0.345 57.812 58.100 0.096 0.000 1.381 170 Y CB 0.206 38.717 38.460 0.085 0.000 1.273 170 Y HN 0.527 nan 8.280 nan 0.000 0.546 171 V N -1.027 119.041 119.914 0.256 0.000 2.720 171 V HA -0.189 3.933 4.120 0.003 0.000 0.256 171 V C 1.239 177.410 176.094 0.128 0.000 1.082 171 V CA 2.013 64.419 62.300 0.176 0.000 1.101 171 V CB -1.421 30.511 31.823 0.183 0.000 0.693 171 V HN 0.931 nan 8.190 nan 0.000 0.479 172 T N -2.272 112.366 114.554 0.141 0.000 3.107 172 T HA 0.546 4.898 4.350 0.003 0.000 0.249 172 T C 0.950 175.712 174.700 0.103 0.000 1.096 172 T CA 0.421 62.570 62.100 0.083 0.000 1.012 172 T CB -0.233 68.655 68.868 0.032 0.000 0.977 172 T HN 1.807 nan 8.240 nan 0.000 0.527 173 G N -0.618 108.278 108.800 0.160 0.000 2.906 173 G HA2 0.467 4.429 3.960 0.003 0.000 0.686 173 G HA3 0.467 4.429 3.960 0.003 0.000 0.686 173 G C -0.031 175.010 174.900 0.234 0.000 1.170 173 G CA -0.581 44.611 45.100 0.152 0.000 0.775 173 G HN 1.802 nan 8.290 nan 0.000 0.630 174 G N 0.420 109.332 108.800 0.186 0.000 2.629 174 G HA2 0.340 4.302 3.960 0.003 0.000 0.686 174 G HA3 0.340 4.302 3.960 0.003 0.000 0.686 174 G C -0.254 174.726 174.900 0.134 0.000 1.232 174 G CA 0.021 45.247 45.100 0.210 0.000 0.803 174 G HN 1.066 nan 8.290 nan 0.000 0.638 175 R N -0.349 120.203 120.500 0.086 0.000 2.459 175 R HA 0.499 4.841 4.340 0.003 0.000 0.281 175 R C 0.547 176.809 176.300 -0.064 0.000 1.050 175 R CA -0.873 55.221 56.100 -0.011 0.000 1.055 175 R CB 0.662 30.984 30.300 0.037 0.000 1.045 175 R HN 0.429 nan 8.270 nan 0.000 0.495 176 L N 1.635 122.746 121.223 -0.186 0.000 2.559 176 L HA -0.071 4.271 4.340 0.003 0.000 0.282 176 L C 1.514 178.467 176.870 0.139 0.000 1.232 176 L CA 1.254 56.019 54.840 -0.126 0.000 0.885 176 L CB 0.734 42.795 42.059 0.005 0.000 1.131 176 L HN 0.863 nan 8.230 nan 0.000 0.498 177 T N 0.112 114.853 114.554 0.311 0.000 3.003 177 T HA 0.220 4.572 4.350 0.003 0.000 0.261 177 T C -0.202 174.668 174.700 0.284 0.000 1.003 177 T CA -0.170 62.090 62.100 0.266 0.000 0.917 177 T CB -0.081 68.953 68.868 0.277 0.000 1.084 177 T HN 0.366 nan 8.240 nan 0.000 0.522 178 Y N 1.621 122.018 120.300 0.162 0.000 2.558 178 Y HA 0.569 5.121 4.550 0.003 0.000 0.333 178 Y C -1.527 174.346 175.900 -0.046 0.000 1.125 178 Y CA -0.771 57.362 58.100 0.055 0.000 1.039 178 Y CB 1.800 40.309 38.460 0.082 0.000 1.331 178 Y HN 0.273 nan 8.280 nan 0.000 0.456 179 S N 3.125 118.019 115.700 -1.342 0.000 2.570 179 S HA 0.501 4.973 4.470 0.003 0.000 0.270 179 S C -1.698 171.655 174.600 -2.079 0.000 1.149 179 S CA -0.903 56.220 58.200 -1.794 0.000 0.837 179 S CB 1.861 64.508 63.200 -0.922 0.000 1.124 179 S HN 0.732 nan 8.310 nan 0.000 0.465 180 N N 0.083 117.227 118.700 -2.594 0.000 2.646 180 N HA 0.321 5.064 4.740 0.003 0.000 0.296 180 N C -1.761 173.061 175.510 -1.147 0.000 1.886 180 N CA -0.445 51.677 53.050 -1.548 0.000 0.855 180 N CB 0.154 37.926 38.487 -1.192 0.000 1.336 180 N HN 0.703 nan 8.380 nan 0.000 0.496 181 W N 1.693 122.557 121.300 -0.727 0.000 2.193 181 W HA 0.159 4.821 4.660 0.002 0.000 0.338 181 W C 1.182 177.558 176.519 -0.238 0.000 1.310 181 W CA -0.383 56.752 57.345 -0.350 0.000 1.243 181 W CB 0.583 29.878 29.460 -0.276 0.000 1.165 181 W HN 0.053 nan 8.180 nan 0.000 0.566 182 K N 3.631 124.121 120.400 0.150 0.000 2.295 182 K HA -0.032 4.290 4.320 0.003 0.000 0.270 182 K C 1.462 178.086 176.600 0.040 0.000 1.011 182 K CA -0.232 56.088 56.287 0.054 0.000 0.953 182 K CB 0.706 33.238 32.500 0.054 0.000 0.956 182 K HN 0.581 nan 8.250 nan 0.000 0.477 183 K N 2.100 122.499 120.400 -0.003 0.000 2.097 183 K HA -0.247 4.075 4.320 0.003 0.000 0.214 183 K C 0.603 177.174 176.600 -0.050 0.000 1.052 183 K CA 2.249 58.519 56.287 -0.028 0.000 0.932 183 K CB -0.323 32.159 32.500 -0.030 0.000 0.716 183 K HN 0.736 nan 8.250 nan 0.000 0.455 184 D N 0.405 120.779 120.400 -0.044 0.000 2.395 184 D HA 0.009 4.651 4.640 0.003 0.000 0.226 184 D C -0.206 176.036 176.300 -0.097 0.000 1.146 184 D CA -0.047 53.908 54.000 -0.075 0.000 0.830 184 D CB 0.168 40.933 40.800 -0.060 0.000 0.958 184 D HN 0.157 nan 8.370 nan 0.000 0.501 185 Q N 1.192 120.941 119.800 -0.084 0.000 2.345 185 Q HA 0.430 4.772 4.340 0.003 0.000 0.268 185 Q C -2.566 173.169 176.000 -0.442 0.000 1.054 185 Q CA -2.019 53.710 55.803 -0.123 0.000 0.835 185 Q CB 2.256 31.066 28.738 0.119 0.000 1.339 185 Q HN 0.133 nan 8.270 nan 0.000 0.447 186 P HA 0.114 nan 4.420 nan 0.000 0.279 186 P C -0.447 176.722 177.300 -0.219 0.000 1.239 186 P CA -0.186 62.678 63.100 -0.393 0.000 0.789 186 P CB 0.804 32.251 31.700 -0.422 0.000 0.933 187 D N -0.307 120.011 120.400 -0.137 0.000 2.538 187 D HA 0.079 4.721 4.640 0.003 0.000 0.231 187 D C -0.098 176.061 176.300 -0.235 0.000 1.229 187 D CA -0.329 53.539 54.000 -0.220 0.000 0.828 187 D CB -0.545 40.133 40.800 -0.203 0.000 1.035 187 D HN 0.095 nan 8.370 nan 0.000 0.495 188 D N 0.418 120.784 120.400 -0.056 0.000 2.414 188 D HA 0.064 4.706 4.640 0.003 0.000 0.242 188 D C -0.483 175.863 176.300 0.076 0.000 1.129 188 D CA -0.015 54.034 54.000 0.082 0.000 0.885 188 D CB 0.527 41.433 40.800 0.177 0.000 1.198 188 D HN 0.090 nan 8.370 nan 0.000 0.437 189 W N 2.722 124.159 121.300 0.228 0.000 2.237 189 W HA 0.292 4.954 4.660 0.003 0.000 0.335 189 W C 0.171 176.878 176.519 0.313 0.000 1.230 189 W CA -0.487 56.964 57.345 0.177 0.000 1.253 189 W CB 0.378 29.900 29.460 0.103 0.000 1.129 189 W HN 0.266 nan 8.180 nan 0.000 0.590 190 Y N 0.628 121.069 120.300 0.235 0.000 2.301 190 Y HA 0.405 4.957 4.550 0.003 0.000 0.328 190 Y C 1.373 177.279 175.900 0.010 0.000 1.242 190 Y CA 0.106 58.267 58.100 0.102 0.000 1.323 190 Y CB 1.472 39.969 38.460 0.061 0.000 1.266 190 Y HN 0.766 nan 8.280 nan 0.000 0.527 191 G N 0.271 109.132 108.800 0.102 0.000 2.231 191 G HA2 -0.206 3.756 3.960 0.003 0.000 0.206 191 G HA3 -0.206 3.756 3.960 0.003 0.000 0.206 191 G C -0.230 174.635 174.900 -0.057 0.000 0.996 191 G CA -0.680 44.413 45.100 -0.012 0.000 0.645 191 G HN 0.660 nan 8.290 nan 0.000 0.498 192 H N 1.362 120.473 119.070 0.068 0.000 2.815 192 H HA 0.459 5.018 4.556 0.004 0.000 0.350 192 H C 1.226 176.562 175.328 0.014 0.000 1.080 192 H CA 1.074 57.150 56.048 0.046 0.000 1.433 192 H CB 1.031 30.832 29.762 0.064 0.000 1.432 192 H HN 0.428 nan 8.280 nan 0.000 0.592 193 G N 1.278 110.169 108.800 0.151 0.000 2.525 193 G HA2 0.257 4.219 3.960 0.003 0.000 0.287 193 G HA3 0.257 4.219 3.960 0.003 0.000 0.287 193 G C -0.318 174.617 174.900 0.059 0.000 1.350 193 G CA -0.777 44.367 45.100 0.073 0.000 1.039 193 G HN 0.518 nan 8.290 nan 0.000 0.513 194 L N 0.541 121.782 121.223 0.029 0.000 2.601 194 L HA 0.345 4.687 4.340 0.003 0.000 0.277 194 L C 1.623 178.504 176.870 0.018 0.000 1.219 194 L CA 2.145 56.994 54.840 0.016 0.000 0.915 194 L CB 0.213 42.278 42.059 0.010 0.000 1.160 194 L HN 1.468 nan 8.230 nan 0.000 0.494 195 G N 2.534 111.339 108.800 0.007 0.000 2.234 195 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 195 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 195 G C 0.595 175.485 174.900 -0.016 0.000 0.987 195 G CA 0.203 45.304 45.100 0.002 0.000 0.625 195 G HN 1.245 nan 8.290 nan 0.000 0.532 196 G N -0.463 108.328 108.800 -0.016 0.000 2.448 196 G HA2 0.728 4.690 3.960 0.003 0.000 0.285 196 G HA3 0.728 4.690 3.960 0.003 0.000 0.285 196 G C 1.049 175.762 174.900 -0.312 0.000 1.176 196 G CA 1.211 46.246 45.100 -0.109 0.000 0.852 196 G HN 1.912 nan 8.290 nan 0.000 0.530 197 G N 0.467 108.835 108.800 -0.719 0.000 2.598 197 G HA2 -0.191 3.771 3.960 0.003 0.000 0.244 197 G HA3 -0.191 3.771 3.960 0.003 0.000 0.244 197 G C -0.167 174.658 174.900 -0.125 0.000 1.302 197 G CA 0.013 44.755 45.100 -0.596 0.000 0.903 197 G HN 0.837 nan 8.290 nan 0.000 0.575 198 E N 0.802 121.013 120.200 0.018 0.000 2.103 198 E HA 0.429 4.781 4.350 0.003 0.000 0.254 198 E C -0.708 175.958 176.600 0.110 0.000 0.940 198 E CA -0.447 56.012 56.400 0.099 0.000 0.771 198 E CB 1.006 30.800 29.700 0.156 0.000 1.153 198 E HN 0.383 nan 8.360 nan 0.000 0.428 199 D N 1.132 121.566 120.400 0.057 0.000 2.431 199 D HA 0.100 4.742 4.640 0.003 0.000 0.213 199 D C -0.227 176.084 176.300 0.018 0.000 1.130 199 D CA 0.038 54.049 54.000 0.018 0.000 0.834 199 D CB 0.331 41.094 40.800 -0.061 0.000 0.985 199 D HN 0.264 nan 8.370 nan 0.000 0.504 200 c N 0.001 118.623 118.600 0.035 0.000 2.505 200 c HA 0.722 5.294 4.570 0.003 0.000 0.358 200 c C 0.041 174.198 174.090 0.110 0.000 1.226 200 c CA -0.590 55.677 56.329 -0.102 0.000 1.900 200 c CB 2.108 44.453 42.510 -0.275 0.000 2.306 200 c HN -0.078 nan 8.230 nan 0.000 0.512 201 V N 1.292 121.210 119.914 0.007 0.000 2.709 201 V HA 0.537 4.659 4.120 0.003 0.000 0.308 201 V C -0.872 175.164 176.094 -0.097 0.000 1.062 201 V CA -0.459 61.786 62.300 -0.092 0.000 0.901 201 V CB 1.780 33.389 31.823 -0.356 0.000 1.003 201 V HN 1.093 nan 8.190 nan 0.000 0.425 202 H N 2.223 121.100 119.070 -0.321 0.000 2.768 202 H HA 0.791 5.349 4.556 0.004 0.000 0.371 202 H C -1.037 174.025 175.328 -0.442 0.000 1.151 202 H CA -0.836 54.921 56.048 -0.485 0.000 1.165 202 H CB 1.703 30.860 29.762 -1.008 0.000 1.722 202 H HN 0.652 nan 8.280 nan 0.000 0.543 203 I N 3.220 123.606 120.570 -0.307 0.000 2.677 203 I HA 0.493 4.665 4.170 0.003 0.000 0.305 203 I C -0.285 175.811 176.117 -0.035 0.000 0.988 203 I CA -1.056 60.127 61.300 -0.196 0.000 1.260 203 I CB 1.011 38.909 38.000 -0.169 0.000 1.410 203 I HN 0.709 nan 8.210 nan 0.000 0.523 204 V N 2.508 122.428 119.914 0.010 0.000 3.229 204 V HA 0.480 4.603 4.120 0.003 0.000 0.310 204 V C 0.717 176.832 176.094 0.035 0.000 1.206 204 V CA -0.520 61.811 62.300 0.051 0.000 1.051 204 V CB 1.169 33.034 31.823 0.069 0.000 1.183 204 V HN 0.780 nan 8.190 nan 0.000 0.466 205 D N 1.828 122.251 120.400 0.038 0.000 2.154 205 D HA -0.248 4.394 4.640 0.003 0.000 0.190 205 D C 1.584 177.897 176.300 0.023 0.000 1.003 205 D CA 2.717 56.734 54.000 0.028 0.000 0.849 205 D CB -0.320 40.496 40.800 0.028 0.000 0.942 205 D HN 0.943 nan 8.370 nan 0.000 0.446 206 N N -0.542 118.172 118.700 0.024 0.000 2.521 206 N HA 0.081 4.823 4.740 0.003 0.000 0.188 206 N C 1.358 176.881 175.510 0.022 0.000 1.146 206 N CA 1.139 54.200 53.050 0.018 0.000 0.893 206 N CB 0.258 38.754 38.487 0.014 0.000 0.975 206 N HN 0.272 nan 8.380 nan 0.000 0.451 207 G N -0.862 107.959 108.800 0.035 0.000 2.175 207 G HA2 -0.247 3.715 3.960 0.003 0.000 0.244 207 G HA3 -0.247 3.715 3.960 0.003 0.000 0.244 207 G C -0.203 174.759 174.900 0.103 0.000 0.982 207 G CA 0.169 45.307 45.100 0.063 0.000 0.641 207 G HN 0.305 nan 8.290 nan 0.000 0.527 208 L N -0.083 121.176 121.223 0.059 0.000 2.436 208 L HA 0.554 4.896 4.340 0.003 0.000 0.265 208 L C 0.610 177.577 176.870 0.161 0.000 1.168 208 L CA -0.883 53.977 54.840 0.033 0.000 0.815 208 L CB 0.357 42.413 42.059 -0.006 0.000 1.109 208 L HN 0.103 nan 8.230 nan 0.000 0.462 209 W N 1.022 122.152 121.300 -0.283 0.000 2.449 209 W HA 0.417 5.080 4.660 0.005 0.000 0.331 209 W C -0.307 176.062 176.519 -0.250 0.000 1.119 209 W CA -0.955 56.131 57.345 -0.432 0.000 1.240 209 W CB 0.469 29.410 29.460 -0.865 0.000 1.251 209 W HN 0.361 nan 8.180 nan 0.000 0.576 210 N N 1.469 120.051 118.700 -0.196 0.000 2.242 210 N HA 0.235 4.977 4.740 0.003 0.000 0.292 210 N C -1.156 174.314 175.510 -0.067 0.000 1.125 210 N CA -0.736 52.240 53.050 -0.123 0.000 0.783 210 N CB 1.983 40.250 38.487 -0.367 0.000 1.558 210 N HN 0.259 nan 8.380 nan 0.000 0.472 211 D N -0.184 120.330 120.400 0.189 0.000 2.294 211 D HA 0.549 5.191 4.640 0.003 0.000 0.250 211 D C -0.716 175.714 176.300 0.217 0.000 1.058 211 D CA -0.025 54.119 54.000 0.241 0.000 0.950 211 D CB 1.622 42.613 40.800 0.318 0.000 1.158 211 D HN 0.323 nan 8.370 nan 0.000 0.453 212 D N -1.099 119.464 120.400 0.273 0.000 2.692 212 D HA 0.178 4.820 4.640 0.003 0.000 0.290 212 D C -1.315 175.153 176.300 0.280 0.000 1.281 212 D CA -0.512 53.673 54.000 0.308 0.000 0.804 212 D CB 1.932 43.003 40.800 0.452 0.000 1.331 212 D HN 0.248 nan 8.370 nan 0.000 0.432 213 S N 0.005 115.855 115.700 0.251 0.000 2.549 213 S HA 0.096 4.568 4.470 0.003 0.000 0.283 213 S C 1.478 176.241 174.600 0.272 0.000 1.320 213 S CA -0.299 58.014 58.200 0.188 0.000 1.058 213 S CB 0.071 63.351 63.200 0.133 0.000 0.882 213 S HN 0.494 nan 8.310 nan 0.000 0.498 214 c N 4.007 122.695 118.600 0.147 0.000 2.449 214 c HA 0.004 4.576 4.570 0.003 0.000 0.283 214 c C 2.353 176.561 174.090 0.196 0.000 1.453 214 c CA 0.280 56.661 56.329 0.088 0.000 1.779 214 c CB -1.491 40.995 42.510 -0.039 0.000 1.779 214 c HN 0.884 nan 8.230 nan 0.000 0.546 215 Q N -0.085 119.822 119.800 0.179 0.000 2.424 215 Q HA 0.046 4.388 4.340 0.003 0.000 0.204 215 Q C 1.214 177.315 176.000 0.167 0.000 0.933 215 Q CA 0.130 56.022 55.803 0.148 0.000 0.929 215 Q CB 0.212 29.001 28.738 0.085 0.000 1.037 215 Q HN 0.592 nan 8.270 nan 0.000 0.511 216 R N 2.644 123.279 120.500 0.226 0.000 2.438 216 R HA 0.125 4.467 4.340 0.003 0.000 0.287 216 R C -2.397 173.923 176.300 0.033 0.000 1.077 216 R CA -1.682 54.458 56.100 0.067 0.000 1.034 216 R CB 0.591 30.901 30.300 0.016 0.000 0.993 216 R HN -0.103 nan 8.270 nan 0.000 0.459 217 P HA 0.086 nan 4.420 nan 0.000 0.282 217 P C -1.510 175.458 177.300 -0.554 0.000 1.262 217 P CA 0.217 63.225 63.100 -0.154 0.000 0.773 217 P CB 0.597 32.231 31.700 -0.109 0.000 0.879 218 Y N -0.411 119.756 120.300 -0.221 0.000 2.638 218 Y HA 0.270 4.823 4.550 0.005 0.000 0.339 218 Y C 1.011 176.817 175.900 -0.157 0.000 1.084 218 Y CA -0.744 57.101 58.100 -0.425 0.000 1.068 218 Y CB 1.661 39.472 38.460 -1.081 0.000 1.294 218 Y HN 0.137 nan 8.280 nan 0.000 0.480 219 T N 2.085 116.679 114.554 0.067 0.000 2.902 219 T HA 0.309 4.662 4.350 0.003 0.000 0.301 219 T C -0.040 174.721 174.700 0.103 0.000 1.012 219 T CA -0.156 61.988 62.100 0.072 0.000 1.151 219 T CB 0.142 69.046 68.868 0.061 0.000 0.946 219 T HN 0.626 nan 8.240 nan 0.000 0.542 220 A N 3.761 126.634 122.820 0.088 0.000 2.302 220 A HA 0.553 4.876 4.320 0.003 0.000 0.295 220 A C -0.207 177.389 177.584 0.020 0.000 1.235 220 A CA -0.548 51.536 52.037 0.080 0.000 0.876 220 A CB 0.171 19.203 19.000 0.055 0.000 1.133 220 A HN 0.685 nan 8.150 nan 0.000 0.533 221 V N 3.059 122.985 119.914 0.021 0.000 2.483 221 V HA 0.300 4.422 4.120 0.003 0.000 0.297 221 V C -0.186 175.895 176.094 -0.023 0.000 1.027 221 V CA -0.646 61.646 62.300 -0.014 0.000 0.855 221 V CB 1.090 32.896 31.823 -0.028 0.000 0.995 221 V HN 1.017 nan 8.190 nan 0.000 0.424 222 c N 3.991 122.553 118.600 -0.064 0.000 2.399 222 c HA 0.797 5.369 4.570 0.003 0.000 0.348 222 c C 0.216 174.147 174.090 -0.266 0.000 1.183 222 c CA -0.691 55.515 56.329 -0.205 0.000 2.023 222 c CB 1.096 43.426 42.510 -0.300 0.000 2.361 222 c HN 1.026 nan 8.230 nan 0.000 0.521 223 E N 0.546 120.472 120.200 -0.456 0.000 2.256 223 E HA 0.767 5.119 4.350 0.003 0.000 0.267 223 E C -1.810 174.296 176.600 -0.824 0.000 0.892 223 E CA -0.422 55.700 56.400 -0.465 0.000 0.775 223 E CB 1.287 30.871 29.700 -0.194 0.000 1.207 223 E HN 0.493 nan 8.360 nan 0.000 0.420 224 F N 1.117 120.948 119.950 -0.198 0.000 2.563 224 F HA 0.446 4.975 4.527 0.003 0.000 0.316 224 F C -2.138 173.617 175.800 -0.075 0.000 1.076 224 F CA -2.489 55.475 58.000 -0.060 0.000 0.921 224 F CB 1.823 40.875 39.000 0.088 0.000 1.209 224 F HN 0.346 nan 8.300 nan 0.000 0.462 225 P HA 0.088 nan 4.420 nan 0.000 0.267 225 P C -0.515 176.810 177.300 0.042 0.000 1.201 225 P CA -0.090 63.032 63.100 0.036 0.000 0.775 225 P CB 0.599 32.324 31.700 0.041 0.000 0.854 226 A N 0.000 122.819 122.820 -0.001 0.000 2.254 226 A HA 0.000 4.322 4.320 0.003 0.000 0.244 226 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 226 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486