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 1buu_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 -0.001 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 74 I N 1.259 121.828 120.570 -0.001 0.000 2.162 74 I HA 0.014 4.184 4.170 0.000 0.000 0.238 74 I C 1.827 177.943 176.117 -0.001 0.000 1.076 74 I CA 2.636 63.936 61.300 -0.001 0.000 1.353 74 I CB -0.165 37.834 38.000 -0.001 0.000 1.063 74 I HN 0.480 nan 8.210 nan 0.000 0.408 75 E N -0.306 119.894 120.200 -0.001 0.000 2.347 75 E HA -0.106 4.244 4.350 0.000 0.000 0.196 75 E C 2.079 178.679 176.600 -0.001 0.000 1.008 75 E CA 0.713 57.113 56.400 -0.001 0.000 0.852 75 E CB 0.139 29.838 29.700 -0.001 0.000 0.783 75 E HN 0.426 nan 8.360 nan 0.000 0.505 76 V N 1.490 121.403 119.914 -0.001 0.000 2.295 76 V HA -0.285 3.835 4.120 0.000 0.000 0.246 76 V C 2.237 178.330 176.094 -0.002 0.000 1.049 76 V CA 2.071 64.370 62.300 -0.002 0.000 1.024 76 V CB -0.406 31.416 31.823 -0.002 0.000 0.648 76 V HN 0.238 nan 8.190 nan 0.000 0.447 77 K N -0.153 120.246 120.400 -0.002 0.000 2.025 77 K HA -0.076 4.244 4.320 0.000 0.000 0.207 77 K C 2.133 178.732 176.600 -0.002 0.000 1.049 77 K CA 1.315 57.601 56.287 -0.002 0.000 0.933 77 K CB -0.365 32.134 32.500 -0.001 0.000 0.714 77 K HN 0.342 nan 8.250 nan 0.000 0.438 78 L N 0.633 121.856 121.223 -0.001 0.000 2.127 78 L HA -0.227 4.113 4.340 0.000 0.000 0.211 78 L C 2.578 179.447 176.870 -0.002 0.000 1.089 78 L CA 1.162 56.001 54.840 -0.001 0.000 0.757 78 L CB -0.637 41.422 42.059 -0.001 0.000 0.899 78 L HN 0.240 nan 8.230 nan 0.000 0.434 79 A N 0.370 123.189 122.820 -0.002 0.000 1.872 79 A HA -0.186 4.134 4.320 0.000 0.000 0.214 79 A C 2.017 179.600 177.584 -0.002 0.000 1.187 79 A CA 1.796 53.832 52.037 -0.002 0.000 0.614 79 A CB -0.697 18.302 19.000 -0.002 0.000 0.826 79 A HN 0.506 nan 8.150 nan 0.000 0.442 80 N N -0.566 118.132 118.700 -0.002 0.000 2.166 80 N HA -0.111 4.629 4.740 0.000 0.000 0.186 80 N C 1.821 177.329 175.510 -0.003 0.000 1.019 80 N CA 1.551 54.599 53.050 -0.003 0.000 0.856 80 N CB -0.248 38.237 38.487 -0.003 0.000 0.993 80 N HN 0.462 nan 8.380 nan 0.000 0.426 81 M N 0.502 120.100 119.600 -0.002 0.000 2.254 81 M HA -0.099 4.381 4.480 0.000 0.000 0.265 81 M C 2.196 178.495 176.300 -0.002 0.000 1.066 81 M CA 1.090 56.389 55.300 -0.002 0.000 1.123 81 M CB -0.073 32.526 32.600 -0.002 0.000 1.388 81 M HN 0.177 nan 8.290 nan 0.000 0.425 82 E N 0.901 121.100 120.200 -0.002 0.000 2.047 82 E HA -0.166 4.184 4.350 0.000 0.000 0.191 82 E C 1.990 178.589 176.600 -0.002 0.000 0.987 82 E CA 1.300 57.699 56.400 -0.002 0.000 0.799 82 E CB 0.050 29.749 29.700 -0.002 0.000 0.752 82 E HN 0.448 nan 8.360 nan 0.000 0.449 83 A N 0.864 123.683 122.820 -0.003 0.000 1.930 83 A HA -0.207 4.113 4.320 0.000 0.000 0.217 83 A C 2.009 179.591 177.584 -0.004 0.000 1.175 83 A CA 1.710 53.745 52.037 -0.003 0.000 0.627 83 A CB -0.529 18.468 19.000 -0.004 0.000 0.815 83 A HN 0.323 nan 8.150 nan 0.000 0.443 84 E N 0.484 120.682 120.200 -0.003 0.000 2.077 84 E HA -0.151 4.199 4.350 0.000 0.000 0.193 84 E C 1.684 178.282 176.600 -0.004 0.000 0.989 84 E CA 1.545 57.943 56.400 -0.004 0.000 0.800 84 E CB -0.395 29.303 29.700 -0.003 0.000 0.746 84 E HN 0.648 nan 8.360 nan 0.000 0.452 85 I N 0.799 121.368 120.570 -0.003 0.000 2.286 85 I HA -0.266 3.905 4.170 0.000 0.000 0.248 85 I C 1.916 178.031 176.117 -0.003 0.000 1.115 85 I CA 0.934 62.232 61.300 -0.002 0.000 1.392 85 I CB -0.442 37.556 38.000 -0.002 0.000 1.065 85 I HN 0.164 nan 8.210 nan 0.000 0.418 86 N N 0.645 119.343 118.700 -0.003 0.000 2.166 86 N HA -0.156 4.584 4.740 0.000 0.000 0.186 86 N C 1.992 177.499 175.510 -0.005 0.000 1.019 86 N CA 2.166 55.214 53.050 -0.004 0.000 0.856 86 N CB -0.530 37.955 38.487 -0.004 0.000 0.993 86 N HN 0.491 nan 8.380 nan 0.000 0.426 87 T N -0.425 114.126 114.554 -0.005 0.000 2.821 87 T HA 0.009 4.359 4.350 0.000 0.000 0.267 87 T C 2.191 176.887 174.700 -0.006 0.000 1.046 87 T CA 0.581 62.677 62.100 -0.006 0.000 1.139 87 T CB -0.500 68.364 68.868 -0.007 0.000 0.871 87 T HN 0.079 nan 8.240 nan 0.000 0.454 88 L N 0.393 121.613 121.223 -0.005 0.000 2.093 88 L HA -0.014 4.326 4.340 0.000 0.000 0.208 88 L C 3.013 179.881 176.870 -0.004 0.000 1.085 88 L CA 1.439 56.276 54.840 -0.005 0.000 0.755 88 L CB -0.465 41.592 42.059 -0.004 0.000 0.904 88 L HN 0.268 nan 8.230 nan 0.000 0.435 89 K N -0.269 120.129 120.400 -0.003 0.000 2.063 89 K HA -0.136 4.185 4.320 0.000 0.000 0.208 89 K C 2.286 178.884 176.600 -0.004 0.000 1.048 89 K CA 1.675 57.961 56.287 -0.002 0.000 0.928 89 K CB -0.173 32.326 32.500 -0.002 0.000 0.713 89 K HN 0.158 nan 8.250 nan 0.000 0.442 90 S N 1.185 116.881 115.700 -0.006 0.000 2.368 90 S HA -0.116 4.354 4.470 0.000 0.000 0.225 90 S C 1.727 176.321 174.600 -0.010 0.000 1.030 90 S CA 1.256 59.451 58.200 -0.009 0.000 0.999 90 S CB -0.071 63.123 63.200 -0.010 0.000 0.844 90 S HN 0.277 nan 8.310 nan 0.000 0.459 91 K N 0.703 121.098 120.400 -0.009 0.000 2.026 91 K HA -0.043 4.278 4.320 0.000 0.000 0.208 91 K C 2.082 178.677 176.600 -0.008 0.000 1.048 91 K CA 1.007 57.287 56.287 -0.010 0.000 0.929 91 K CB -0.372 32.122 32.500 -0.010 0.000 0.713 91 K HN 0.166 nan 8.250 nan 0.000 0.439 92 L N 2.123 123.343 121.223 -0.005 0.000 2.083 92 L HA -0.151 4.189 4.340 0.000 0.000 0.209 92 L C 1.792 178.663 176.870 0.001 0.000 1.083 92 L CA 1.758 56.597 54.840 -0.001 0.000 0.752 92 L CB -0.308 41.751 42.059 0.001 0.000 0.899 92 L HN 0.149 nan 8.230 nan 0.000 0.433 93 E N -0.843 119.356 120.200 -0.002 0.000 2.077 93 E HA -0.258 4.092 4.350 0.000 0.000 0.193 93 E C 2.090 178.686 176.600 -0.007 0.000 0.989 93 E CA 1.413 57.811 56.400 -0.003 0.000 0.800 93 E CB -0.302 29.395 29.700 -0.006 0.000 0.746 93 E HN 0.414 nan 8.360 nan 0.000 0.452 94 L N 0.877 122.092 121.223 -0.012 0.000 2.056 94 L HA -0.123 4.217 4.340 0.000 0.000 0.207 94 L C 2.188 179.052 176.870 -0.009 0.000 1.078 94 L CA 1.859 56.687 54.840 -0.019 0.000 0.749 94 L CB -0.698 41.346 42.059 -0.025 0.000 0.901 94 L HN 0.001 nan 8.230 nan 0.000 0.433 95 T N -0.063 114.490 114.554 -0.001 0.000 2.684 95 T HA -0.209 4.141 4.350 0.000 0.000 0.267 95 T C 1.725 176.450 174.700 0.041 0.000 1.036 95 T CA 2.130 64.235 62.100 0.009 0.000 1.148 95 T CB -0.530 68.338 68.868 -0.001 0.000 0.863 95 T HN 0.518 nan 8.240 nan 0.000 0.436 96 N N 0.307 119.029 118.700 0.037 0.000 2.120 96 N HA -0.066 4.674 4.740 0.000 0.000 0.188 96 N C 2.020 177.544 175.510 0.024 0.000 1.024 96 N CA 0.867 53.948 53.050 0.052 0.000 0.852 96 N CB -0.009 38.495 38.487 0.028 0.000 1.003 96 N HN 0.377 nan 8.380 nan 0.000 0.424 97 K N 0.612 121.012 120.400 0.000 0.000 2.026 97 K HA -0.127 4.193 4.320 0.000 0.000 0.208 97 K C 1.974 178.573 176.600 -0.002 0.000 1.048 97 K CA 0.834 57.106 56.287 -0.025 0.000 0.929 97 K CB -0.254 32.221 32.500 -0.042 0.000 0.713 97 K HN 0.081 nan 8.250 nan 0.000 0.439 98 L N 0.993 122.228 121.223 0.020 0.000 2.046 98 L HA -0.193 4.147 4.340 0.000 0.000 0.208 98 L C 2.267 179.229 176.870 0.154 0.000 1.077 98 L CA 1.820 56.701 54.840 0.069 0.000 0.747 98 L CB -0.682 41.399 42.059 0.037 0.000 0.896 98 L HN 0.288 nan 8.230 nan 0.000 0.432 99 H N -0.986 118.078 119.070 -0.010 0.000 2.321 99 H HA -0.163 4.393 4.556 0.000 0.000 0.300 99 H C 2.042 177.316 175.328 -0.091 0.000 1.087 99 H CA 1.111 57.140 56.048 -0.032 0.000 1.319 99 H CB 0.276 30.011 29.762 -0.044 0.000 1.379 99 H HN 0.481 nan 8.280 nan 0.000 0.501 100 A N 0.846 123.547 122.820 -0.199 0.000 1.908 100 A HA -0.217 4.103 4.320 0.000 0.000 0.218 100 A C 2.275 179.611 177.584 -0.413 0.000 1.181 100 A CA 1.541 53.244 52.037 -0.557 0.000 0.627 100 A CB -1.204 17.458 19.000 -0.564 0.000 0.818 100 A HN 0.604 nan 8.150 nan 0.000 0.445 101 F N 2.155 121.932 119.950 -0.288 0.000 2.095 101 F HA -0.229 4.298 4.527 0.000 0.000 0.298 101 F C 2.778 178.496 175.800 -0.135 0.000 1.104 101 F CA 2.178 60.061 58.000 -0.194 0.000 1.232 101 F CB -0.500 38.431 39.000 -0.115 0.000 0.987 101 F HN 0.320 nan 8.300 nan 0.000 0.475 102 S N -0.065 115.615 115.700 -0.032 0.000 2.419 102 S HA -0.224 4.246 4.470 0.000 0.000 0.233 102 S C 1.872 176.408 174.600 -0.108 0.000 1.016 102 S CA 1.375 59.526 58.200 -0.081 0.000 0.974 102 S CB -0.830 62.421 63.200 0.085 0.000 0.786 102 S HN 0.532 nan 8.310 nan 0.000 0.492 103 M N 1.028 120.550 119.600 -0.130 0.000 2.618 103 M HA 0.222 4.702 4.480 0.000 0.000 0.240 103 M C 1.470 177.704 176.300 -0.110 0.000 1.123 103 M CA 0.582 55.826 55.300 -0.092 0.000 1.060 103 M CB -0.114 32.414 32.600 -0.121 0.000 1.535 103 M HN 0.642 nan 8.290 nan 0.000 0.507 104 G N 1.578 110.240 108.800 -0.231 0.000 2.132 104 G HA2 -0.263 3.698 3.960 0.000 0.000 0.234 104 G HA3 -0.263 3.698 3.960 0.000 0.000 0.234 104 G C 0.083 174.869 174.900 -0.189 0.000 0.989 104 G CA -0.116 44.864 45.100 -0.199 0.000 0.676 104 G HN 0.483 nan 8.290 nan 0.000 0.522 105 K N 0.907 121.091 120.400 -0.360 0.000 2.412 105 K HA 0.259 4.580 4.320 0.000 0.000 0.284 105 K C 0.359 176.871 176.600 -0.147 0.000 1.046 105 K CA -0.158 55.916 56.287 -0.354 0.000 0.999 105 K CB 0.268 32.272 32.500 -0.827 0.000 0.941 105 K HN -0.006 nan 8.250 nan 0.000 0.474 106 K N 2.301 122.671 120.400 -0.050 0.000 2.218 106 K HA 0.103 4.423 4.320 0.000 0.000 0.276 106 K C -0.262 176.342 176.600 0.006 0.000 1.022 106 K CA -0.273 56.010 56.287 -0.007 0.000 0.946 106 K CB 1.367 33.876 32.500 0.014 0.000 1.000 106 K HN 0.567 nan 8.250 nan 0.000 0.468 107 S N 0.880 116.595 115.700 0.025 0.000 2.673 107 S HA 0.079 4.549 4.470 0.000 0.000 0.308 107 S C 1.217 175.826 174.600 0.015 0.000 1.246 107 S CA 0.962 59.175 58.200 0.021 0.000 1.077 107 S CB -0.322 62.893 63.200 0.026 0.000 0.814 107 S HN 0.818 nan 8.310 nan 0.000 0.503 108 G N 2.966 111.774 108.800 0.013 0.000 2.187 108 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 108 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 108 G C -0.150 174.761 174.900 0.018 0.000 1.000 108 G CA 0.521 45.630 45.100 0.015 0.000 0.718 108 G HN 0.619 nan 8.290 nan 0.000 0.519 109 K N -0.198 120.216 120.400 0.024 0.000 2.385 109 K HA 0.464 4.784 4.320 0.000 0.000 0.248 109 K C 0.412 177.033 176.600 0.035 0.000 0.955 109 K CA -0.957 55.342 56.287 0.021 0.000 0.816 109 K CB 1.818 34.330 32.500 0.020 0.000 1.250 109 K HN 0.349 nan 8.250 nan 0.000 0.434 110 K N 1.215 121.597 120.400 -0.030 0.000 2.319 110 K HA 0.245 4.565 4.320 0.000 0.000 0.265 110 K C -0.528 175.930 176.600 -0.237 0.000 1.000 110 K CA -0.160 56.053 56.287 -0.124 0.000 0.943 110 K CB 0.135 32.483 32.500 -0.252 0.000 0.950 110 K HN 0.436 nan 8.250 nan 0.000 0.485 111 F N -1.074 118.570 119.950 -0.510 0.000 2.603 111 F HA 0.678 5.205 4.527 0.000 0.000 0.317 111 F C -1.450 173.928 175.800 -0.703 0.000 1.066 111 F CA -1.765 55.891 58.000 -0.574 0.000 0.941 111 F CB 0.942 39.820 39.000 -0.203 0.000 1.291 111 F HN 0.305 nan 8.300 nan 0.000 0.472 112 F N 1.118 121.162 119.950 0.157 0.000 2.508 112 F HA 0.802 5.329 4.527 0.000 0.000 0.325 112 F C -0.525 175.362 175.800 0.144 0.000 1.090 112 F CA -1.333 56.695 58.000 0.047 0.000 0.945 112 F CB 2.096 41.106 39.000 0.017 0.000 1.156 112 F HN 0.431 nan 8.300 nan 0.000 0.463 113 V N 0.853 120.937 119.914 0.282 0.000 2.925 113 V HA 0.754 4.874 4.120 0.000 0.000 0.311 113 V C -0.555 175.611 176.094 0.119 0.000 1.104 113 V CA -0.657 61.776 62.300 0.222 0.000 0.954 113 V CB 2.191 34.178 31.823 0.275 0.000 1.022 113 V HN 0.859 nan 8.190 nan 0.000 0.427 114 T N 1.203 115.759 114.554 0.005 0.000 2.883 114 T HA 0.406 4.756 4.350 0.000 0.000 0.301 114 T C -0.006 174.589 174.700 -0.176 0.000 1.158 114 T CA -0.349 61.682 62.100 -0.115 0.000 1.007 114 T CB 1.645 70.353 68.868 -0.268 0.000 1.186 114 T HN 0.886 nan 8.240 nan 0.000 0.499 115 N N 1.629 120.263 118.700 -0.110 0.000 2.203 115 N HA 0.086 4.826 4.740 0.000 0.000 0.207 115 N C 0.341 175.882 175.510 0.051 0.000 1.130 115 N CA -0.068 52.977 53.050 -0.008 0.000 0.861 115 N CB -0.367 38.149 38.487 0.048 0.000 1.005 115 N HN 0.815 nan 8.380 nan 0.000 0.507 116 H N -0.942 118.163 119.070 0.059 0.000 3.179 116 H HA -0.182 4.374 4.556 0.000 0.000 0.250 116 H C -0.445 174.907 175.328 0.040 0.000 1.142 116 H CA 1.295 57.370 56.048 0.046 0.000 1.165 116 H CB -1.562 28.224 29.762 0.039 0.000 1.253 116 H HN 0.667 nan 8.280 nan 0.000 0.325 117 E N 1.151 121.413 120.200 0.103 0.000 2.283 117 E HA 0.366 4.716 4.350 0.000 0.000 0.278 117 E C -0.029 176.615 176.600 0.074 0.000 1.027 117 E CA -0.562 55.888 56.400 0.083 0.000 0.843 117 E CB 0.889 30.629 29.700 0.066 0.000 1.062 117 E HN 0.235 nan 8.360 nan 0.000 0.401 118 R N 4.540 125.076 120.500 0.060 0.000 2.346 118 R HA 0.499 4.839 4.340 0.000 0.000 0.311 118 R C -0.176 176.161 176.300 0.062 0.000 0.983 118 R CA -0.300 55.829 56.100 0.048 0.000 0.880 118 R CB 1.225 31.523 30.300 -0.004 0.000 1.100 118 R HN 0.597 nan 8.270 nan 0.000 0.453 119 M N 0.118 119.789 119.600 0.120 0.000 2.833 119 M HA 0.539 5.019 4.480 0.000 0.000 0.270 119 M C -2.978 173.487 176.300 0.276 0.000 1.209 119 M CA -2.556 52.827 55.300 0.139 0.000 0.826 119 M CB 2.259 34.921 32.600 0.103 0.000 1.657 119 M HN 0.143 nan 8.290 nan 0.000 0.492 120 P HA 0.123 nan 4.420 nan 0.000 0.270 120 P C -0.065 177.320 177.300 0.141 0.000 1.223 120 P CA -0.240 63.012 63.100 0.253 0.000 0.785 120 P CB 0.300 32.075 31.700 0.125 0.000 0.923 121 F N 2.316 122.061 119.950 -0.341 0.000 2.120 121 F HA -0.259 4.268 4.527 0.000 0.000 0.300 121 F C 2.223 177.847 175.800 -0.293 0.000 1.095 121 F CA 2.498 60.072 58.000 -0.710 0.000 1.249 121 F CB -0.905 37.489 39.000 -1.011 0.000 0.995 121 F HN 0.301 nan 8.300 nan 0.000 0.480 122 S N -0.247 115.340 115.700 -0.187 0.000 2.383 122 S HA -0.254 4.216 4.470 0.000 0.000 0.229 122 S C 1.986 176.457 174.600 -0.215 0.000 1.030 122 S CA 1.454 59.527 58.200 -0.212 0.000 1.002 122 S CB -0.714 62.443 63.200 -0.071 0.000 0.829 122 S HN 0.516 nan 8.310 nan 0.000 0.467 123 K N 0.696 121.017 120.400 -0.131 0.000 2.103 123 K HA 0.083 4.403 4.320 0.000 0.000 0.204 123 K C 2.145 178.675 176.600 -0.117 0.000 1.052 123 K CA 1.139 57.374 56.287 -0.086 0.000 0.945 123 K CB -0.440 32.050 32.500 -0.017 0.000 0.722 123 K HN 0.276 nan 8.250 nan 0.000 0.443 124 V N 2.104 121.923 119.914 -0.158 0.000 2.295 124 V HA -0.258 3.862 4.120 0.000 0.000 0.246 124 V C 2.099 178.036 176.094 -0.262 0.000 1.049 124 V CA 1.699 63.908 62.300 -0.151 0.000 1.024 124 V CB -0.395 31.372 31.823 -0.093 0.000 0.648 124 V HN 0.284 nan 8.190 nan 0.000 0.447 125 K N 0.282 120.398 120.400 -0.473 0.000 2.032 125 K HA -0.167 4.153 4.320 0.000 0.000 0.209 125 K C 2.338 178.800 176.600 -0.229 0.000 1.048 125 K CA 1.582 57.617 56.287 -0.420 0.000 0.927 125 K CB -0.466 31.707 32.500 -0.546 0.000 0.712 125 K HN 0.475 nan 8.250 nan 0.000 0.441 126 A N 1.438 124.146 122.820 -0.186 0.000 1.902 126 A HA -0.164 4.156 4.320 0.000 0.000 0.217 126 A C 2.098 179.636 177.584 -0.077 0.000 1.181 126 A CA 1.196 53.167 52.037 -0.110 0.000 0.623 126 A CB -0.497 18.452 19.000 -0.085 0.000 0.818 126 A HN 0.227 nan 8.150 nan 0.000 0.443 127 L N -0.216 120.964 121.223 -0.073 0.000 2.027 127 L HA -0.131 4.209 4.340 0.000 0.000 0.206 127 L C 2.434 179.288 176.870 -0.027 0.000 1.074 127 L CA 2.130 56.950 54.840 -0.033 0.000 0.745 127 L CB -0.941 41.108 42.059 -0.017 0.000 0.898 127 L HN 0.466 nan 8.230 nan 0.000 0.433 128 c N -1.379 117.179 118.600 -0.069 0.000 2.435 128 c HA -0.095 4.475 4.570 0.000 0.000 0.279 128 c C 3.187 177.230 174.090 -0.078 0.000 1.321 128 c CA 1.046 57.321 56.329 -0.090 0.000 1.752 128 c CB -1.138 41.273 42.510 -0.164 0.000 1.959 128 c HN 0.725 nan 8.230 nan 0.000 0.500 129 S N 0.447 116.100 115.700 -0.078 0.000 2.383 129 S HA -0.201 4.269 4.470 0.000 0.000 0.227 129 S C 1.956 176.546 174.600 -0.016 0.000 1.026 129 S CA 1.796 59.962 58.200 -0.057 0.000 0.981 129 S CB -0.387 62.774 63.200 -0.065 0.000 0.818 129 S HN 0.762 nan 8.310 nan 0.000 0.472 130 E N 0.207 120.403 120.200 -0.007 0.000 2.153 130 E HA -0.063 4.287 4.350 0.000 0.000 0.194 130 E C 1.514 178.142 176.600 0.047 0.000 0.988 130 E CA 0.930 57.339 56.400 0.015 0.000 0.811 130 E CB -0.138 29.568 29.700 0.011 0.000 0.746 130 E HN 0.569 nan 8.360 nan 0.000 0.466 131 L N 0.337 121.608 121.223 0.079 0.000 2.591 131 L HA 0.158 4.498 4.340 0.000 0.000 0.228 131 L C 0.217 177.221 176.870 0.224 0.000 1.133 131 L CA -0.204 54.734 54.840 0.163 0.000 0.880 131 L CB 0.093 42.311 42.059 0.265 0.000 1.033 131 L HN 0.072 nan 8.230 nan 0.000 0.450 132 R N 0.125 120.695 120.500 0.117 0.000 3.531 132 R HA -0.145 4.195 4.340 0.000 0.000 0.280 132 R C 0.274 176.633 176.300 0.098 0.000 1.130 132 R CA 0.738 56.894 56.100 0.093 0.000 0.757 132 R CB -2.536 27.823 30.300 0.097 0.000 1.218 132 R HN 0.522 nan 8.270 nan 0.000 0.454 133 G N -1.805 106.965 108.800 -0.050 0.000 3.252 133 G HA2 0.692 4.652 3.960 0.000 0.000 0.181 133 G HA3 0.692 4.652 3.960 0.000 0.000 0.181 133 G C -0.669 174.028 174.900 -0.339 0.000 1.187 133 G CA 0.547 45.379 45.100 -0.445 0.000 0.886 133 G HN 0.209 nan 8.290 nan 0.000 0.615 134 T N -1.961 112.338 114.554 -0.425 0.000 2.769 134 T HA 0.420 4.770 4.350 0.000 0.000 0.306 134 T C -1.033 173.532 174.700 -0.225 0.000 1.400 134 T CA -0.382 61.572 62.100 -0.244 0.000 1.007 134 T CB 1.261 70.031 68.868 -0.164 0.000 1.392 134 T HN 0.568 nan 8.240 nan 0.000 0.500 135 V N 2.856 122.691 119.914 -0.131 0.000 2.599 135 V HA 0.444 4.564 4.120 0.000 0.000 0.300 135 V C 1.318 177.398 176.094 -0.024 0.000 1.034 135 V CA 0.046 62.307 62.300 -0.065 0.000 1.115 135 V CB 0.308 32.133 31.823 0.003 0.000 0.934 135 V HN 1.106 nan 8.190 nan 0.000 0.485 136 A N 6.997 129.813 122.820 -0.006 0.000 2.567 136 A HA 0.428 4.748 4.320 0.000 0.000 0.240 136 A C -0.154 177.417 177.584 -0.021 0.000 1.053 136 A CA 0.378 52.433 52.037 0.031 0.000 0.755 136 A CB -0.380 18.596 19.000 -0.040 0.000 0.978 136 A HN 0.766 nan 8.150 nan 0.000 0.507 137 I N 4.018 124.605 120.570 0.028 0.000 2.534 137 I HA 0.274 4.444 4.170 0.000 0.000 0.286 137 I C -2.696 173.456 176.117 0.060 0.000 1.094 137 I CA -1.911 59.404 61.300 0.025 0.000 1.055 137 I CB 2.512 40.583 38.000 0.119 0.000 1.225 137 I HN 0.365 nan 8.210 nan 0.000 0.435 138 P HA 0.335 nan 4.420 nan 0.000 0.281 138 P C -0.104 177.298 177.300 0.170 0.000 1.252 138 P CA -0.386 62.766 63.100 0.088 0.000 0.778 138 P CB 0.792 32.614 31.700 0.204 0.000 0.895 139 R N 1.972 122.457 120.500 -0.026 0.000 2.508 139 R HA 0.212 4.552 4.340 0.000 0.000 0.300 139 R C -0.083 176.012 176.300 -0.342 0.000 0.970 139 R CA -0.032 56.055 56.100 -0.022 0.000 1.102 139 R CB 0.005 30.309 30.300 0.007 0.000 1.246 139 R HN 0.652 nan 8.270 nan 0.000 0.539 140 N N -3.059 115.160 118.700 -0.801 0.000 3.185 140 N HA 0.148 4.888 4.740 0.000 0.000 0.238 140 N C 0.031 175.006 175.510 -0.891 0.000 1.451 140 N CA -0.265 52.244 53.050 -0.902 0.000 0.888 140 N CB 0.391 38.701 38.487 -0.296 0.000 1.413 140 N HN -0.186 nan 8.380 nan 0.000 0.511 141 A N -0.097 122.452 122.820 -0.451 0.000 1.908 141 A HA -0.230 4.090 4.320 0.000 0.000 0.218 141 A C 1.766 179.295 177.584 -0.092 0.000 1.181 141 A CA 2.102 54.060 52.037 -0.133 0.000 0.627 141 A CB -1.077 17.929 19.000 0.011 0.000 0.818 141 A HN 0.847 nan 8.150 nan 0.000 0.445 142 E N -0.130 120.020 120.200 -0.083 0.000 2.038 142 E HA -0.254 4.096 4.350 0.000 0.000 0.195 142 E C 1.922 178.524 176.600 0.003 0.000 1.000 142 E CA 1.604 57.992 56.400 -0.021 0.000 0.803 142 E CB -0.190 29.507 29.700 -0.004 0.000 0.750 142 E HN 0.761 nan 8.360 nan 0.000 0.448 143 E N 0.009 120.200 120.200 -0.016 0.000 2.150 143 E HA -0.187 4.163 4.350 0.000 0.000 0.193 143 E C 1.962 178.505 176.600 -0.096 0.000 0.985 143 E CA 0.954 57.384 56.400 0.050 0.000 0.814 143 E CB -0.144 29.615 29.700 0.098 0.000 0.752 143 E HN 0.214 nan 8.360 nan 0.000 0.466 144 N N 1.315 119.966 118.700 -0.082 0.000 2.120 144 N HA -0.191 4.549 4.740 0.000 0.000 0.188 144 N C 1.673 177.172 175.510 -0.017 0.000 1.024 144 N CA 1.288 54.344 53.050 0.009 0.000 0.852 144 N CB 0.060 38.643 38.487 0.159 0.000 1.003 144 N HN -0.012 nan 8.380 nan 0.000 0.424 145 K N -0.198 120.199 120.400 -0.006 0.000 2.057 145 K HA -0.035 4.285 4.320 0.000 0.000 0.206 145 K C 1.885 178.482 176.600 -0.004 0.000 1.050 145 K CA 1.156 57.446 56.287 0.005 0.000 0.935 145 K CB -0.239 32.271 32.500 0.017 0.000 0.715 145 K HN 0.208 nan 8.250 nan 0.000 0.439 146 A N 1.543 124.369 122.820 0.010 0.000 1.883 146 A HA -0.167 4.153 4.320 0.000 0.000 0.217 146 A C 2.100 179.664 177.584 -0.033 0.000 1.186 146 A CA 1.675 53.756 52.037 0.073 0.000 0.624 146 A CB -0.650 18.511 19.000 0.269 0.000 0.822 146 A HN 0.361 nan 8.150 nan 0.000 0.444 147 I N -0.644 119.728 120.570 -0.330 0.000 2.226 147 I HA -0.308 3.862 4.170 0.000 0.000 0.245 147 I C 2.826 178.842 176.117 -0.169 0.000 1.100 147 I CA 1.800 62.830 61.300 -0.450 0.000 1.374 147 I CB -0.444 37.151 38.000 -0.674 0.000 1.057 147 I HN 0.579 nan 8.210 nan 0.000 0.413 148 Q N 1.436 121.172 119.800 -0.107 0.000 2.061 148 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 148 Q C 1.994 177.991 176.000 -0.005 0.000 0.984 148 Q CA 2.036 57.815 55.803 -0.039 0.000 0.846 148 Q CB -0.056 28.677 28.738 -0.009 0.000 0.902 148 Q HN 0.527 nan 8.270 nan 0.000 0.421 149 E N -0.541 119.665 120.200 0.010 0.000 2.153 149 E HA -0.153 4.197 4.350 0.000 0.000 0.194 149 E C 2.043 178.679 176.600 0.060 0.000 0.988 149 E CA 1.304 57.726 56.400 0.037 0.000 0.811 149 E CB 0.150 29.877 29.700 0.045 0.000 0.746 149 E HN 0.233 nan 8.360 nan 0.000 0.466 150 V N 1.024 120.974 119.914 0.060 0.000 2.407 150 V HA -0.165 3.955 4.120 0.000 0.000 0.245 150 V C 2.235 178.373 176.094 0.073 0.000 1.041 150 V CA 1.642 63.992 62.300 0.084 0.000 1.040 150 V CB -0.429 31.459 31.823 0.108 0.000 0.671 150 V HN 0.291 nan 8.190 nan 0.000 0.455 151 A N -0.903 121.935 122.820 0.031 0.000 1.873 151 A HA -0.201 4.119 4.320 0.000 0.000 0.215 151 A C 1.742 179.388 177.584 0.103 0.000 1.186 151 A CA 1.985 54.043 52.037 0.035 0.000 0.616 151 A CB -0.274 18.718 19.000 -0.012 0.000 0.823 151 A HN 0.565 nan 8.150 nan 0.000 0.442 152 K N -2.514 117.931 120.400 0.075 0.000 3.584 152 K HA -0.184 4.136 4.320 0.000 0.000 0.300 152 K C 0.389 177.020 176.600 0.052 0.000 1.285 152 K CA 1.424 57.754 56.287 0.071 0.000 1.008 152 K CB -2.012 30.549 32.500 0.102 0.000 1.271 152 K HN 0.641 nan 8.250 nan 0.000 0.447 153 T N -0.748 113.835 114.554 0.049 0.000 2.731 153 T HA 0.375 4.725 4.350 0.000 0.000 0.300 153 T C -1.268 173.438 174.700 0.010 0.000 1.283 153 T CA -0.051 62.069 62.100 0.034 0.000 1.005 153 T CB 1.575 70.474 68.868 0.051 0.000 1.420 153 T HN 0.229 nan 8.240 nan 0.000 0.503 154 S N 1.070 116.773 115.700 0.006 0.000 2.546 154 S HA 0.564 5.034 4.470 0.000 0.000 0.290 154 S C 0.042 174.595 174.600 -0.078 0.000 1.290 154 S CA -0.162 58.005 58.200 -0.056 0.000 1.069 154 S CB -0.063 63.114 63.200 -0.038 0.000 0.846 154 S HN 1.191 nan 8.310 nan 0.000 0.495 155 A N 2.893 125.611 122.820 -0.171 0.000 2.475 155 A HA 0.727 5.047 4.320 0.000 0.000 0.301 155 A C -0.698 176.775 177.584 -0.185 0.000 1.059 155 A CA -0.888 51.066 52.037 -0.138 0.000 0.710 155 A CB 0.680 19.644 19.000 -0.060 0.000 1.288 155 A HN 0.674 nan 8.150 nan 0.000 0.408 156 F N 0.866 120.816 119.950 -0.000 0.000 2.459 156 F HA 0.451 4.978 4.527 0.000 0.000 0.346 156 F C 0.564 176.332 175.800 -0.055 0.000 1.128 156 F CA 0.278 58.278 58.000 0.001 0.000 1.268 156 F CB 0.614 39.766 39.000 0.253 0.000 1.161 156 F HN 0.351 nan 8.300 nan 0.000 0.583 157 L N 1.275 122.550 121.223 0.086 0.000 2.322 157 L HA 0.494 4.834 4.340 0.000 0.000 0.269 157 L C 0.957 177.867 176.870 0.067 0.000 1.012 157 L CA -1.022 53.764 54.840 -0.089 0.000 0.815 157 L CB 1.518 43.301 42.059 -0.460 0.000 1.295 157 L HN 0.722 nan 8.230 nan 0.000 0.438 158 G N 2.653 111.501 108.800 0.080 0.000 3.353 158 G HA2 0.386 4.346 3.960 0.000 0.000 0.247 158 G HA3 0.386 4.346 3.960 0.000 0.000 0.247 158 G C -0.096 174.910 174.900 0.177 0.000 1.025 158 G CA 0.085 45.301 45.100 0.193 0.000 1.863 158 G HN 0.488 nan 8.290 nan 0.000 0.635 159 I N -1.986 118.623 120.570 0.067 0.000 2.752 159 I HA 0.861 5.031 4.170 0.000 0.000 0.295 159 I C -0.572 175.585 176.117 0.067 0.000 1.219 159 I CA -0.981 60.360 61.300 0.068 0.000 1.030 159 I CB 2.560 40.561 38.000 0.003 0.000 1.259 159 I HN 0.060 nan 8.210 nan 0.000 0.423 160 T N -0.165 114.459 114.554 0.116 0.000 2.816 160 T HA 0.475 4.825 4.350 0.000 0.000 0.299 160 T C -0.962 173.604 174.700 -0.224 0.000 1.230 160 T CA -0.367 61.742 62.100 0.016 0.000 1.007 160 T CB 2.006 70.788 68.868 -0.142 0.000 1.289 160 T HN 0.839 nan 8.240 nan 0.000 0.508 161 D N -0.735 119.305 120.400 -0.601 0.000 2.720 161 D HA 0.182 4.822 4.640 0.000 0.000 0.285 161 D C 0.602 176.649 176.300 -0.421 0.000 1.359 161 D CA -0.406 53.104 54.000 -0.816 0.000 0.818 161 D CB 0.116 39.869 40.800 -1.744 0.000 1.108 161 D HN 0.751 nan 8.370 nan 0.000 0.474 162 E N -0.029 120.019 120.200 -0.254 0.000 2.085 162 E HA -0.121 4.229 4.350 0.000 0.000 0.194 162 E C 1.838 178.361 176.600 -0.128 0.000 0.994 162 E CA 1.264 57.572 56.400 -0.153 0.000 0.801 162 E CB 0.353 29.999 29.700 -0.089 0.000 0.743 162 E HN 0.151 nan 8.360 nan 0.000 0.453 163 V N 0.343 120.183 119.914 -0.124 0.000 2.273 163 V HA -0.079 4.041 4.120 0.000 0.000 0.242 163 V C 1.053 177.083 176.094 -0.107 0.000 1.035 163 V CA 1.315 63.560 62.300 -0.092 0.000 1.013 163 V CB 0.057 31.840 31.823 -0.066 0.000 0.652 163 V HN 0.130 nan 8.190 nan 0.000 0.452 164 T N 1.024 115.494 114.554 -0.140 0.000 2.893 164 T HA 0.336 4.686 4.350 0.000 0.000 0.324 164 T C -0.451 174.125 174.700 -0.208 0.000 1.082 164 T CA -0.270 61.748 62.100 -0.137 0.000 0.983 164 T CB 1.299 70.105 68.868 -0.103 0.000 1.005 164 T HN 0.314 nan 8.240 nan 0.000 0.475 165 E N 2.029 122.113 120.200 -0.193 0.000 2.529 165 E HA 0.299 4.649 4.350 0.000 0.000 0.259 165 E C 1.428 177.886 176.600 -0.238 0.000 0.966 165 E CA 1.560 57.816 56.400 -0.238 0.000 0.937 165 E CB -0.222 29.372 29.700 -0.177 0.000 0.923 165 E HN 0.871 nan 8.360 nan 0.000 0.468 166 G N 4.040 112.660 108.800 -0.299 0.000 2.184 166 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 166 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 166 G C -0.128 174.713 174.900 -0.099 0.000 0.975 166 G CA 0.444 45.438 45.100 -0.177 0.000 0.642 166 G HN 0.498 nan 8.290 nan 0.000 0.536 167 Q N 0.166 119.853 119.800 -0.189 0.000 2.607 167 Q HA 0.499 4.839 4.340 0.000 0.000 0.247 167 Q C -0.368 175.564 176.000 -0.114 0.000 1.033 167 Q CA -0.519 55.244 55.803 -0.067 0.000 0.769 167 Q CB 0.361 29.058 28.738 -0.067 0.000 1.169 167 Q HN 0.310 nan 8.270 nan 0.000 0.508 168 F N 2.007 121.961 119.950 0.006 0.000 2.518 168 F HA 0.240 4.767 4.527 0.000 0.000 0.359 168 F C 0.828 176.596 175.800 -0.054 0.000 1.118 168 F CA 0.437 58.452 58.000 0.024 0.000 1.287 168 F CB 0.527 39.639 39.000 0.186 0.000 1.132 168 F HN 0.211 nan 8.300 nan 0.000 0.587 169 M N 2.714 122.334 119.600 0.034 0.000 2.591 169 M HA 0.314 4.794 4.480 0.000 0.000 0.306 169 M C -0.994 175.273 176.300 -0.056 0.000 1.190 169 M CA -1.033 54.236 55.300 -0.051 0.000 0.889 169 M CB 1.769 34.368 32.600 -0.002 0.000 1.728 169 M HN 0.373 nan 8.290 nan 0.000 0.458 170 Y N 0.217 120.587 120.300 0.116 0.000 2.397 170 Y HA 0.112 4.662 4.550 0.000 0.000 0.335 170 Y C 1.733 177.680 175.900 0.078 0.000 1.213 170 Y CA -0.162 57.995 58.100 0.094 0.000 1.391 170 Y CB 0.207 38.714 38.460 0.078 0.000 1.293 170 Y HN 0.535 nan 8.280 nan 0.000 0.557 171 V N -1.155 118.904 119.914 0.241 0.000 2.594 171 V HA -0.210 3.910 4.120 0.000 0.000 0.253 171 V C 1.326 177.495 176.094 0.125 0.000 1.069 171 V CA 2.085 64.485 62.300 0.167 0.000 1.082 171 V CB -1.425 30.503 31.823 0.174 0.000 0.680 171 V HN 0.943 nan 8.190 nan 0.000 0.469 172 T N -2.133 112.504 114.554 0.138 0.000 3.169 172 T HA 0.524 4.874 4.350 0.000 0.000 0.250 172 T C 0.962 175.724 174.700 0.105 0.000 1.111 172 T CA 0.458 62.608 62.100 0.082 0.000 1.010 172 T CB -0.563 68.324 68.868 0.030 0.000 0.984 172 T HN 1.902 nan 8.240 nan 0.000 0.537 173 G N -0.637 108.261 108.800 0.164 0.000 2.788 173 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 173 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 173 G C -0.005 175.045 174.900 0.250 0.000 1.147 173 G CA -0.589 44.606 45.100 0.159 0.000 0.755 173 G HN 1.898 nan 8.290 nan 0.000 0.634 174 G N 0.920 109.840 108.800 0.200 0.000 2.650 174 G HA2 0.385 4.345 3.960 0.000 0.000 0.686 174 G HA3 0.385 4.345 3.960 0.000 0.000 0.686 174 G C -0.232 174.773 174.900 0.175 0.000 1.205 174 G CA -0.021 45.216 45.100 0.229 0.000 0.781 174 G HN 1.127 nan 8.290 nan 0.000 0.648 175 R N -0.126 120.450 120.500 0.128 0.000 2.582 175 R HA 0.374 4.714 4.340 0.000 0.000 0.271 175 R C 1.160 177.488 176.300 0.047 0.000 1.078 175 R CA -0.617 55.515 56.100 0.054 0.000 1.127 175 R CB 0.380 30.726 30.300 0.076 0.000 1.038 175 R HN 0.547 nan 8.270 nan 0.000 0.500 176 L N 1.657 122.838 121.223 -0.070 0.000 2.525 176 L HA -0.027 4.313 4.340 0.000 0.000 0.278 176 L C 1.709 178.696 176.870 0.196 0.000 1.218 176 L CA 0.474 55.299 54.840 -0.025 0.000 0.878 176 L CB 0.325 42.412 42.059 0.047 0.000 1.127 176 L HN 0.792 nan 8.230 nan 0.000 0.492 177 T N -1.034 113.730 114.554 0.350 0.000 3.023 177 T HA 0.116 4.466 4.350 0.000 0.000 0.253 177 T C -0.239 174.623 174.700 0.269 0.000 1.038 177 T CA -0.096 62.166 62.100 0.270 0.000 0.962 177 T CB 0.090 69.117 68.868 0.265 0.000 1.018 177 T HN 0.472 nan 8.240 nan 0.000 0.521 178 Y N 1.668 122.052 120.300 0.141 0.000 2.519 178 Y HA 0.568 5.118 4.550 0.000 0.000 0.336 178 Y C -1.410 174.424 175.900 -0.109 0.000 1.089 178 Y CA -0.914 57.199 58.100 0.021 0.000 1.025 178 Y CB 1.822 40.313 38.460 0.052 0.000 1.318 178 Y HN 0.275 nan 8.280 nan 0.000 0.452 179 S N 3.152 118.056 115.700 -1.327 0.000 2.596 179 S HA 0.521 4.991 4.470 0.000 0.000 0.270 179 S C -1.665 171.670 174.600 -2.110 0.000 1.155 179 S CA -0.913 56.197 58.200 -1.816 0.000 0.827 179 S CB 1.884 64.456 63.200 -1.047 0.000 1.130 179 S HN 0.732 nan 8.310 nan 0.000 0.467 180 N N -0.081 117.070 118.700 -2.581 0.000 2.636 180 N HA 0.324 5.064 4.740 0.000 0.000 0.287 180 N C -1.666 173.196 175.510 -1.080 0.000 1.817 180 N CA -0.448 51.670 53.050 -1.553 0.000 0.842 180 N CB 0.161 37.874 38.487 -1.290 0.000 1.353 180 N HN 0.706 nan 8.380 nan 0.000 0.500 181 W N 1.507 122.450 121.300 -0.596 0.000 2.123 181 W HA 0.205 4.865 4.660 0.000 0.000 0.351 181 W C 1.600 178.009 176.519 -0.182 0.000 1.292 181 W CA -0.525 56.664 57.345 -0.260 0.000 1.263 181 W CB 0.852 30.186 29.460 -0.210 0.000 1.165 181 W HN 0.079 nan 8.180 nan 0.000 0.590 182 K N 0.943 121.455 120.400 0.187 0.000 2.147 182 K HA -0.140 4.181 4.320 0.000 0.000 0.205 182 K C 0.888 177.519 176.600 0.051 0.000 1.049 182 K CA 1.361 57.696 56.287 0.080 0.000 0.936 182 K CB 0.075 32.623 32.500 0.079 0.000 0.722 182 K HN 0.451 nan 8.250 nan 0.000 0.446 183 K N -0.399 120.043 120.400 0.070 0.000 3.399 183 K HA 0.039 4.359 4.320 0.000 0.000 0.266 183 K C -0.517 176.087 176.600 0.007 0.000 1.604 183 K CA -0.145 56.151 56.287 0.015 0.000 1.249 183 K CB 0.343 32.835 32.500 -0.014 0.000 2.455 183 K HN 0.013 nan 8.250 nan 0.000 0.543 184 D N 0.771 121.121 120.400 -0.082 0.000 2.497 184 D HA 0.068 4.708 4.640 0.000 0.000 0.243 184 D C -0.855 175.118 176.300 -0.544 0.000 1.039 184 D CA -0.662 53.236 54.000 -0.171 0.000 1.052 184 D CB 0.746 41.468 40.800 -0.130 0.000 1.344 184 D HN 0.172 nan 8.370 nan 0.000 0.553 185 E N 0.829 120.615 120.200 -0.691 0.000 2.491 185 E HA 0.077 4.427 4.350 0.000 0.000 0.250 185 E C -1.770 174.402 176.600 -0.713 0.000 1.061 185 E CA -1.257 54.435 56.400 -1.179 0.000 0.942 185 E CB 0.143 29.583 29.700 -0.433 0.000 0.957 185 E HN 0.182 nan 8.360 nan 0.000 0.480 186 P HA -0.028 nan 4.420 nan 0.000 0.271 186 P C -1.018 176.181 177.300 -0.169 0.000 1.233 186 P CA 0.003 62.877 63.100 -0.376 0.000 0.764 186 P CB 0.609 32.093 31.700 -0.359 0.000 0.825 187 N N 3.193 121.751 118.700 -0.238 0.000 2.424 187 N HA 0.062 4.802 4.740 0.000 0.000 0.271 187 N C 0.378 175.617 175.510 -0.452 0.000 0.985 187 N CA -0.336 52.496 53.050 -0.362 0.000 0.921 187 N CB 1.030 39.220 38.487 -0.495 0.000 1.149 187 N HN 0.297 nan 8.380 nan 0.000 0.492 188 D N 1.663 121.887 120.400 -0.293 0.000 2.340 188 D HA -0.024 4.616 4.640 0.000 0.000 0.220 188 D C -0.115 176.134 176.300 -0.085 0.000 1.039 188 D CA 0.382 54.293 54.000 -0.148 0.000 0.866 188 D CB -0.295 40.472 40.800 -0.054 0.000 0.913 188 D HN 0.559 nan 8.370 nan 0.000 0.523 189 H N -0.661 118.390 119.070 -0.031 0.000 2.776 189 H HA -0.153 4.403 4.556 0.000 0.000 0.300 189 H C 1.484 176.798 175.328 -0.023 0.000 1.161 189 H CA 1.121 57.153 56.048 -0.028 0.000 1.147 189 H CB -1.529 28.218 29.762 -0.025 0.000 1.366 189 H HN 0.612 nan 8.280 nan 0.000 0.397 190 G N -1.549 107.267 108.800 0.026 0.000 2.231 190 G HA2 -0.336 3.624 3.960 0.000 0.000 0.206 190 G HA3 -0.336 3.624 3.960 0.000 0.000 0.206 190 G C 1.165 176.073 174.900 0.014 0.000 0.996 190 G CA 0.673 45.784 45.100 0.019 0.000 0.645 190 G HN 0.829 nan 8.290 nan 0.000 0.498 191 S N 0.464 116.175 115.700 0.019 0.000 2.561 191 S HA 0.392 4.862 4.470 0.000 0.000 0.225 191 S C 2.157 176.765 174.600 0.012 0.000 0.977 191 S CA 1.334 59.545 58.200 0.020 0.000 0.926 191 S CB 0.077 63.294 63.200 0.029 0.000 0.769 191 S HN 2.329 nan 8.310 nan 0.000 0.533 192 G N 0.890 109.688 108.800 -0.004 0.000 2.160 192 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 192 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 192 G C -0.406 174.497 174.900 0.004 0.000 1.008 192 G CA 0.084 45.179 45.100 -0.008 0.000 0.724 192 G HN 0.566 nan 8.290 nan 0.000 0.514 193 E N 0.915 121.125 120.200 0.018 0.000 1.932 193 E HA 0.437 4.787 4.350 0.000 0.000 0.275 193 E C 0.364 176.996 176.600 0.053 0.000 1.159 193 E CA -0.217 56.214 56.400 0.052 0.000 0.905 193 E CB 0.709 30.451 29.700 0.071 0.000 1.059 193 E HN 0.257 nan 8.360 nan 0.000 0.400 194 D N 1.224 121.636 120.400 0.020 0.000 2.433 194 D HA 0.084 4.724 4.640 0.000 0.000 0.211 194 D C -0.125 176.174 176.300 -0.002 0.000 1.114 194 D CA -0.009 53.970 54.000 -0.035 0.000 0.837 194 D CB 0.267 41.002 40.800 -0.110 0.000 0.984 194 D HN 0.308 nan 8.370 nan 0.000 0.505 195 c N -0.055 118.557 118.600 0.020 0.000 2.451 195 c HA 0.734 5.304 4.570 0.000 0.000 0.391 195 c C 0.082 174.240 174.090 0.114 0.000 1.286 195 c CA -0.584 55.688 56.329 -0.095 0.000 1.935 195 c CB 2.094 44.422 42.510 -0.302 0.000 2.188 195 c HN -0.078 nan 8.230 nan 0.000 0.523 196 V N 1.173 121.107 119.914 0.033 0.000 2.760 196 V HA 0.639 4.759 4.120 0.000 0.000 0.309 196 V C -0.175 175.855 176.094 -0.107 0.000 1.077 196 V CA -0.291 61.992 62.300 -0.029 0.000 0.910 196 V CB 2.051 33.752 31.823 -0.203 0.000 1.008 196 V HN 1.047 nan 8.190 nan 0.000 0.424 197 T N 2.058 116.483 114.554 -0.214 0.000 2.887 197 T HA 0.767 5.117 4.350 0.000 0.000 0.288 197 T C -0.632 173.888 174.700 -0.300 0.000 1.021 197 T CA -0.548 61.340 62.100 -0.353 0.000 1.000 197 T CB 2.095 70.584 68.868 -0.631 0.000 1.034 197 T HN 0.617 nan 8.240 nan 0.000 0.467 198 I N 3.755 124.151 120.570 -0.289 0.000 2.336 198 I HA 0.575 4.745 4.170 0.000 0.000 0.292 198 I C 0.036 176.095 176.117 -0.097 0.000 0.991 198 I CA -1.068 60.134 61.300 -0.163 0.000 1.227 198 I CB 1.002 38.895 38.000 -0.179 0.000 1.366 198 I HN 0.781 nan 8.210 nan 0.000 0.466 199 V N 3.026 122.924 119.914 -0.027 0.000 3.234 199 V HA 0.374 4.495 4.120 0.000 0.000 0.317 199 V C 0.905 176.999 176.094 -0.001 0.000 1.081 199 V CA 0.078 62.364 62.300 -0.024 0.000 1.037 199 V CB 1.240 33.057 31.823 -0.009 0.000 1.148 199 V HN 0.903 nan 8.190 nan 0.000 0.453 200 D N 1.667 122.068 120.400 0.001 0.000 2.220 200 D HA -0.306 4.334 4.640 0.000 0.000 0.198 200 D C 1.164 177.472 176.300 0.013 0.000 1.001 200 D CA 2.328 56.333 54.000 0.009 0.000 0.875 200 D CB -0.828 39.978 40.800 0.010 0.000 0.921 200 D HN 0.885 nan 8.370 nan 0.000 0.454 201 N N -1.551 117.159 118.700 0.015 0.000 2.336 201 N HA 0.166 4.906 4.740 0.000 0.000 0.189 201 N C 1.554 177.077 175.510 0.023 0.000 1.113 201 N CA 0.456 53.515 53.050 0.016 0.000 0.858 201 N CB 0.619 39.113 38.487 0.012 0.000 0.970 201 N HN 0.368 nan 8.380 nan 0.000 0.471 202 G N -0.519 108.304 108.800 0.039 0.000 2.225 202 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 202 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 202 G C -0.118 174.851 174.900 0.115 0.000 0.988 202 G CA 0.275 45.417 45.100 0.070 0.000 0.625 202 G HN 0.307 nan 8.290 nan 0.000 0.527 203 L N -0.061 121.207 121.223 0.076 0.000 2.436 203 L HA 0.514 4.854 4.340 0.000 0.000 0.265 203 L C 0.588 177.607 176.870 0.248 0.000 1.168 203 L CA -0.735 54.146 54.840 0.068 0.000 0.815 203 L CB 0.315 42.390 42.059 0.028 0.000 1.109 203 L HN 0.142 nan 8.230 nan 0.000 0.462 204 W N 1.493 122.703 121.300 -0.151 0.000 2.570 204 W HA 0.409 5.070 4.660 0.000 0.000 0.337 204 W C -0.309 176.227 176.519 0.029 0.000 1.067 204 W CA -1.253 55.979 57.345 -0.188 0.000 1.229 204 W CB 0.786 29.908 29.460 -0.564 0.000 1.355 204 W HN 0.478 nan 8.180 nan 0.000 0.555 205 N N 0.132 118.989 118.700 0.261 0.000 2.308 205 N HA 0.278 5.018 4.740 0.000 0.000 0.283 205 N C -1.346 174.276 175.510 0.187 0.000 1.105 205 N CA -0.807 52.385 53.050 0.236 0.000 0.840 205 N CB 1.575 40.126 38.487 0.106 0.000 1.633 205 N HN 0.190 nan 8.380 nan 0.000 0.476 206 D N 0.730 121.237 120.400 0.178 0.000 2.339 206 D HA 0.519 5.159 4.640 0.000 0.000 0.245 206 D C -0.354 176.014 176.300 0.112 0.000 1.115 206 D CA -0.023 54.080 54.000 0.170 0.000 0.917 206 D CB 1.063 41.988 40.800 0.208 0.000 1.192 206 D HN 0.564 nan 8.370 nan 0.000 0.428 207 I N -0.663 119.982 120.570 0.124 0.000 3.149 207 I HA 0.231 4.401 4.170 0.000 0.000 0.310 207 I C -0.976 175.237 176.117 0.160 0.000 1.343 207 I CA -0.662 60.709 61.300 0.117 0.000 0.955 207 I CB 2.209 40.249 38.000 0.066 0.000 1.309 207 I HN 0.426 nan 8.210 nan 0.000 0.478 208 S N 2.216 118.017 115.700 0.170 0.000 2.533 208 S HA 0.087 4.558 4.470 0.000 0.000 0.282 208 S C 1.125 175.873 174.600 0.246 0.000 1.304 208 S CA -0.185 58.112 58.200 0.161 0.000 1.063 208 S CB 0.172 63.453 63.200 0.135 0.000 0.881 208 S HN 0.729 nan 8.310 nan 0.000 0.493 209 c N 4.293 122.972 118.600 0.132 0.000 2.422 209 c HA 0.004 4.574 4.570 0.000 0.000 0.286 209 c C 2.461 176.650 174.090 0.166 0.000 1.412 209 c CA 0.025 56.391 56.329 0.062 0.000 1.786 209 c CB -1.132 41.351 42.510 -0.045 0.000 1.835 209 c HN 0.799 nan 8.230 nan 0.000 0.533 210 Q N 0.737 120.639 119.800 0.171 0.000 2.389 210 Q HA 0.249 4.589 4.340 0.000 0.000 0.204 210 Q C 1.208 177.323 176.000 0.192 0.000 0.944 210 Q CA 0.446 56.339 55.803 0.150 0.000 0.908 210 Q CB -0.474 28.321 28.738 0.095 0.000 1.002 210 Q HN 0.695 nan 8.270 nan 0.000 0.493 211 A N 0.984 123.965 122.820 0.268 0.000 2.406 211 A HA 0.307 4.627 4.320 0.000 0.000 0.243 211 A C 0.026 177.727 177.584 0.194 0.000 1.082 211 A CA -0.154 51.992 52.037 0.181 0.000 0.786 211 A CB 0.443 19.562 19.000 0.198 0.000 1.029 211 A HN 0.100 nan 8.150 nan 0.000 0.495 212 S N 1.510 117.155 115.700 -0.091 0.000 2.422 212 S HA 0.529 4.999 4.470 0.000 0.000 0.308 212 S C -0.455 173.859 174.600 -0.477 0.000 1.097 212 S CA -0.429 57.720 58.200 -0.085 0.000 1.099 212 S CB 0.071 63.240 63.200 -0.052 0.000 0.976 212 S HN 0.689 nan 8.310 nan 0.000 0.471 213 H N 0.600 119.619 119.070 -0.086 0.000 2.907 213 H HA 0.361 4.917 4.556 0.000 0.000 0.361 213 H C -0.133 175.145 175.328 -0.084 0.000 1.194 213 H CA -0.678 55.193 56.048 -0.296 0.000 1.152 213 H CB 1.226 30.441 29.762 -0.912 0.000 1.867 213 H HN 0.373 nan 8.280 nan 0.000 0.561 214 T N 1.353 115.941 114.554 0.057 0.000 2.902 214 T HA 0.241 4.592 4.350 0.000 0.000 0.301 214 T C 0.438 175.204 174.700 0.109 0.000 1.012 214 T CA -0.230 61.914 62.100 0.072 0.000 1.151 214 T CB 0.088 68.987 68.868 0.052 0.000 0.946 214 T HN 0.550 nan 8.240 nan 0.000 0.542 215 A N 3.849 126.730 122.820 0.103 0.000 2.302 215 A HA 0.556 4.876 4.320 0.000 0.000 0.295 215 A C -0.189 177.420 177.584 0.042 0.000 1.235 215 A CA -0.558 51.539 52.037 0.099 0.000 0.876 215 A CB 0.162 19.208 19.000 0.076 0.000 1.133 215 A HN 0.689 nan 8.150 nan 0.000 0.533 216 V N 2.931 122.870 119.914 0.043 0.000 2.483 216 V HA 0.309 4.429 4.120 0.000 0.000 0.297 216 V C -0.211 175.889 176.094 0.010 0.000 1.027 216 V CA -0.652 61.661 62.300 0.022 0.000 0.855 216 V CB 1.131 32.953 31.823 -0.002 0.000 0.995 216 V HN 1.001 nan 8.190 nan 0.000 0.424 217 c N 4.067 122.664 118.600 -0.005 0.000 2.397 217 c HA 0.760 5.331 4.570 0.000 0.000 0.343 217 c C 0.255 174.173 174.090 -0.286 0.000 1.188 217 c CA -0.710 55.512 56.329 -0.178 0.000 1.992 217 c CB 1.046 43.409 42.510 -0.244 0.000 2.358 217 c HN 1.021 nan 8.230 nan 0.000 0.518 218 E N 0.807 120.688 120.200 -0.531 0.000 2.244 218 E HA 0.767 5.117 4.350 0.000 0.000 0.266 218 E C -1.785 174.104 176.600 -1.185 0.000 0.914 218 E CA -0.402 55.640 56.400 -0.597 0.000 0.794 218 E CB 1.290 30.895 29.700 -0.158 0.000 1.210 218 E HN 0.501 nan 8.360 nan 0.000 0.414 219 F N 0.656 120.186 119.950 -0.701 0.000 2.563 219 F HA 0.427 4.954 4.527 0.000 0.000 0.316 219 F C -2.251 173.289 175.800 -0.433 0.000 1.076 219 F CA -2.543 55.080 58.000 -0.628 0.000 0.921 219 F CB 1.846 40.221 39.000 -1.042 0.000 1.209 219 F HN 0.339 nan 8.300 nan 0.000 0.462 220 P HA 0.121 nan 4.420 nan 0.000 0.267 220 P C -0.588 176.748 177.300 0.060 0.000 1.201 220 P CA -0.031 63.059 63.100 -0.017 0.000 0.775 220 P CB 0.469 32.175 31.700 0.010 0.000 0.854 221 A N 0.000 122.837 122.820 0.029 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.068 52.037 0.051 0.000 0.836 221 A CB 0.000 19.010 19.000 0.017 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486