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 2pjt_1_D DATA FIRST_RESID 79 DATA SEQUENCE YNVFPXTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXHFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 79 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 79 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 80 N N 0.038 118.862 118.700 0.207 0.000 2.367 80 N HA 0.671 5.411 4.740 0.000 0.000 0.278 80 N C -1.601 173.871 175.510 -0.064 0.000 1.117 80 N CA -0.941 52.132 53.050 0.038 0.000 0.867 80 N CB 3.305 41.769 38.487 -0.037 0.000 1.649 80 N HN 0.765 nan 8.380 nan 0.000 0.479 81 V N -1.199 118.664 119.914 -0.086 0.000 3.166 81 V HA 0.697 4.818 4.120 0.000 0.000 0.317 81 V C -0.589 175.338 176.094 -0.278 0.000 1.136 81 V CA -0.748 61.417 62.300 -0.226 0.000 1.035 81 V CB 0.932 32.724 31.823 -0.051 0.000 1.110 81 V HN 0.435 nan 8.190 nan 0.000 0.450 82 F N 0.693 120.644 119.950 0.002 0.000 2.375 82 F HA 0.660 5.187 4.527 0.001 0.000 0.333 82 F C -1.308 174.486 175.800 -0.009 0.000 1.104 82 F CA -1.429 56.566 58.000 -0.007 0.000 1.149 82 F CB 0.093 39.083 39.000 -0.017 0.000 1.190 82 F HN 0.425 nan 8.300 nan 0.000 0.533 86 L N 1.061 122.256 121.223 -0.046 0.000 7.421 86 L HA -0.173 4.167 4.340 0.000 0.000 0.182 86 L C 0.218 177.045 176.870 -0.071 0.000 1.126 86 L CA 0.742 55.551 54.840 -0.051 0.000 1.278 86 L CB -0.025 41.994 42.059 -0.068 0.000 2.715 86 L HN 0.876 nan 8.230 nan 0.000 1.127 87 K N -0.717 119.636 120.400 -0.078 0.000 2.419 87 K HA 0.482 4.803 4.320 0.000 0.000 0.246 87 K C -1.214 175.393 176.600 0.012 0.000 1.037 87 K CA -0.724 55.557 56.287 -0.009 0.000 0.982 87 K CB 0.299 32.669 32.500 -0.217 0.000 1.283 87 K HN 0.360 nan 8.250 nan 0.000 0.500 88 W N 1.088 122.560 121.300 0.286 0.000 2.238 88 W HA 0.107 4.767 4.660 0.000 0.000 0.321 88 W C 1.299 177.915 176.519 0.161 0.000 1.293 88 W CA -0.034 57.428 57.345 0.195 0.000 1.204 88 W CB 1.212 30.765 29.460 0.155 0.000 1.167 88 W HN 0.845 nan 8.180 nan 0.000 0.553 89 S N 1.383 117.264 115.700 0.302 0.000 2.453 89 S HA -0.078 4.392 4.470 0.000 0.000 0.231 89 S C 0.512 175.223 174.600 0.184 0.000 1.005 89 S CA 0.527 58.839 58.200 0.186 0.000 0.949 89 S CB -0.345 62.924 63.200 0.115 0.000 0.774 89 S HN 0.521 nan 8.310 nan 0.000 0.510 90 K N -0.469 120.062 120.400 0.218 0.000 2.245 90 K HA 0.523 4.843 4.320 0.000 0.000 0.234 90 K C 0.097 176.729 176.600 0.054 0.000 1.021 90 K CA -1.043 55.306 56.287 0.103 0.000 0.898 90 K CB 0.643 33.174 32.500 0.052 0.000 1.163 90 K HN -0.109 nan 8.250 nan 0.000 0.459 91 M N 0.175 119.753 119.600 -0.037 0.000 2.331 91 M HA 0.158 4.639 4.480 0.000 0.000 0.266 91 M C -0.449 175.693 176.300 -0.263 0.000 1.055 91 M CA 0.102 55.326 55.300 -0.126 0.000 1.048 91 M CB -0.276 32.285 32.600 -0.064 0.000 1.460 91 M HN 0.537 nan 8.290 nan 0.000 0.519 92 N N 1.860 120.427 118.700 -0.221 0.000 2.485 92 N HA 0.443 5.183 4.740 0.000 0.000 0.243 92 N C -1.064 174.249 175.510 -0.328 0.000 0.987 92 N CA 0.013 52.902 53.050 -0.269 0.000 0.940 92 N CB 1.728 40.117 38.487 -0.164 0.000 1.122 92 N HN 0.204 nan 8.380 nan 0.000 0.509 93 L N 1.500 122.425 121.223 -0.496 0.000 2.334 93 L HA 0.487 4.828 4.340 0.000 0.000 0.276 93 L C 0.852 177.529 176.870 -0.322 0.000 1.014 93 L CA -0.777 53.763 54.840 -0.500 0.000 0.815 93 L CB 1.834 43.462 42.059 -0.718 0.000 1.268 93 L HN 0.391 nan 8.230 nan 0.000 0.428 94 T N -0.948 113.459 114.554 -0.244 0.000 2.925 94 T HA 0.679 5.030 4.350 0.000 0.000 0.285 94 T C -0.748 173.908 174.700 -0.073 0.000 1.021 94 T CA -0.582 61.427 62.100 -0.150 0.000 1.042 94 T CB 1.706 70.492 68.868 -0.137 0.000 1.037 94 T HN 0.500 nan 8.240 nan 0.000 0.481 95 Y N -0.376 119.789 120.300 -0.224 0.000 2.615 95 Y HA 0.829 5.379 4.550 0.001 0.000 0.341 95 Y C -0.793 175.044 175.900 -0.103 0.000 1.089 95 Y CA -1.555 56.434 58.100 -0.184 0.000 1.049 95 Y CB 1.776 40.069 38.460 -0.277 0.000 1.296 95 Y HN 0.986 nan 8.280 nan 0.000 0.470 96 R N 2.661 123.192 120.500 0.053 0.000 2.604 96 R HA 0.585 4.925 4.340 0.000 0.000 0.281 96 R C -2.029 174.288 176.300 0.029 0.000 1.020 96 R CA -0.792 55.278 56.100 -0.050 0.000 0.899 96 R CB 1.684 31.943 30.300 -0.069 0.000 1.205 96 R HN 0.971 nan 8.270 nan 0.000 0.450 97 I N 5.697 126.262 120.570 -0.009 0.000 2.276 97 I HA 0.091 4.261 4.170 0.000 0.000 0.290 97 I C 1.511 177.521 176.117 -0.178 0.000 1.109 97 I CA -0.428 60.835 61.300 -0.062 0.000 1.229 97 I CB 1.411 39.404 38.000 -0.012 0.000 1.452 97 I HN 0.526 nan 8.210 nan 0.000 0.497 98 V N 5.239 125.089 119.914 -0.106 0.000 2.250 98 V HA -0.279 3.841 4.120 0.000 0.000 0.250 98 V C 0.816 176.838 176.094 -0.120 0.000 1.060 98 V CA 1.940 64.186 62.300 -0.089 0.000 1.030 98 V CB -0.973 30.836 31.823 -0.024 0.000 0.643 98 V HN 0.992 nan 8.190 nan 0.000 0.445 99 N N -2.649 115.975 118.700 -0.127 0.000 2.774 99 N HA 0.436 5.177 4.740 0.000 0.000 0.264 99 N C -1.416 173.970 175.510 -0.206 0.000 1.415 99 N CA -0.926 52.060 53.050 -0.107 0.000 0.815 99 N CB 1.054 39.575 38.487 0.057 0.000 1.514 99 N HN 0.104 nan 8.380 nan 0.000 0.523 100 Y N -1.545 118.764 120.300 0.014 0.000 2.549 100 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 100 Y C 0.717 176.325 175.900 -0.487 0.000 1.053 100 Y CA -0.869 57.098 58.100 -0.221 0.000 1.105 100 Y CB 2.061 40.261 38.460 -0.434 0.000 1.258 100 Y HN 0.607 nan 8.280 nan 0.000 0.478 101 T N 1.858 115.947 114.554 -0.776 0.000 2.909 101 T HA 0.257 4.607 4.350 0.000 0.000 0.289 101 T C -1.918 172.617 174.700 -0.274 0.000 1.005 101 T CA -1.969 59.687 62.100 -0.740 0.000 1.084 101 T CB 0.915 69.134 68.868 -1.082 0.000 0.975 101 T HN 0.404 nan 8.240 nan 0.000 0.509 102 P HA 0.009 nan 4.420 nan 0.000 0.217 102 P C 0.923 178.195 177.300 -0.046 0.000 1.151 102 P CA 0.678 63.744 63.100 -0.058 0.000 0.828 102 P CB 0.153 31.838 31.700 -0.026 0.000 0.788 103 D N -1.162 119.214 120.400 -0.039 0.000 2.351 103 D HA -0.055 4.585 4.640 0.000 0.000 0.216 103 D C 0.923 177.217 176.300 -0.009 0.000 0.968 103 D CA 1.141 55.135 54.000 -0.010 0.000 0.899 103 D CB -0.029 40.789 40.800 0.029 0.000 0.907 103 D HN 0.291 nan 8.370 nan 0.000 0.514 104 M N -0.571 119.005 119.600 -0.040 0.000 2.631 104 M HA 0.184 4.665 4.480 0.000 0.000 0.288 104 M C -0.032 176.236 176.300 -0.053 0.000 1.260 104 M CA -0.708 54.570 55.300 -0.037 0.000 0.842 104 M CB 2.763 35.339 32.600 -0.040 0.000 1.743 104 M HN -0.256 nan 8.290 nan 0.000 0.461 105 T N -3.231 111.304 114.554 -0.032 0.000 2.874 105 T HA 0.296 4.646 4.350 0.000 0.000 0.281 105 T C 0.766 175.431 174.700 -0.058 0.000 0.994 105 T CA -0.227 61.871 62.100 -0.004 0.000 1.015 105 T CB 0.627 69.495 68.868 0.001 0.000 1.028 105 T HN 0.643 nan 8.240 nan 0.000 0.523 106 H N 0.779 119.654 119.070 -0.325 0.000 2.319 106 H HA -0.032 4.524 4.556 0.001 0.000 0.297 106 H C 2.638 177.855 175.328 -0.185 0.000 1.097 106 H CA 2.284 58.010 56.048 -0.537 0.000 1.285 106 H CB -0.747 28.655 29.762 -0.600 0.000 1.368 106 H HN 0.615 nan 8.280 nan 0.000 0.495 107 S N 0.308 116.026 115.700 0.031 0.000 2.356 107 S HA -0.165 4.305 4.470 0.000 0.000 0.223 107 S C 1.980 176.599 174.600 0.032 0.000 1.032 107 S CA 1.358 59.584 58.200 0.044 0.000 1.005 107 S CB -0.135 63.080 63.200 0.025 0.000 0.867 107 S HN 0.528 nan 8.310 nan 0.000 0.449 108 E N 0.558 120.759 120.200 0.002 0.000 2.058 108 E HA -0.134 4.217 4.350 0.000 0.000 0.194 108 E C 2.152 178.726 176.600 -0.043 0.000 0.997 108 E CA 1.365 57.757 56.400 -0.014 0.000 0.801 108 E CB -0.297 29.391 29.700 -0.020 0.000 0.746 108 E HN 0.277 nan 8.360 nan 0.000 0.450 109 V N 1.310 121.195 119.914 -0.049 0.000 2.343 109 V HA -0.254 3.866 4.120 0.000 0.000 0.247 109 V C 2.057 178.123 176.094 -0.046 0.000 1.051 109 V CA 1.929 64.166 62.300 -0.105 0.000 1.036 109 V CB -0.453 31.436 31.823 0.110 0.000 0.654 109 V HN 0.221 nan 8.190 nan 0.000 0.451 110 E N -0.208 120.099 120.200 0.177 0.000 2.106 110 E HA -0.239 4.111 4.350 0.000 0.000 0.192 110 E C 2.295 179.036 176.600 0.236 0.000 0.984 110 E CA 1.243 57.829 56.400 0.311 0.000 0.806 110 E CB -0.119 29.759 29.700 0.296 0.000 0.750 110 E HN 0.505 nan 8.360 nan 0.000 0.458 111 K N 0.530 121.002 120.400 0.121 0.000 2.057 111 K HA -0.127 4.193 4.320 0.000 0.000 0.206 111 K C 2.107 178.748 176.600 0.068 0.000 1.050 111 K CA 1.126 57.467 56.287 0.090 0.000 0.935 111 K CB -0.088 32.434 32.500 0.038 0.000 0.715 111 K HN 0.083 nan 8.250 nan 0.000 0.439 112 A N 0.576 123.385 122.820 -0.018 0.000 1.908 112 A HA -0.144 4.177 4.320 0.000 0.000 0.218 112 A C 1.884 179.529 177.584 0.101 0.000 1.181 112 A CA 1.373 53.393 52.037 -0.029 0.000 0.627 112 A CB -0.713 18.160 19.000 -0.213 0.000 0.818 112 A HN 0.328 nan 8.150 nan 0.000 0.445 113 F N 0.013 120.065 119.950 0.171 0.000 2.163 113 F HA -0.011 4.516 4.527 0.000 0.000 0.297 113 F C 2.190 178.116 175.800 0.210 0.000 1.094 113 F CA 1.205 59.313 58.000 0.180 0.000 1.290 113 F CB -0.598 38.542 39.000 0.234 0.000 1.017 113 F HN 0.230 nan 8.300 nan 0.000 0.483 114 K N 0.841 121.524 120.400 0.471 0.000 2.063 114 K HA -0.244 4.076 4.320 0.000 0.000 0.208 114 K C 2.259 179.047 176.600 0.313 0.000 1.048 114 K CA 1.703 58.241 56.287 0.418 0.000 0.928 114 K CB -0.166 32.531 32.500 0.329 0.000 0.713 114 K HN 0.154 nan 8.250 nan 0.000 0.442 115 K N -0.177 120.365 120.400 0.236 0.000 2.155 115 K HA -0.057 4.263 4.320 0.000 0.000 0.203 115 K C 1.893 178.712 176.600 0.364 0.000 1.052 115 K CA 0.978 57.368 56.287 0.172 0.000 0.948 115 K CB -0.078 32.357 32.500 -0.109 0.000 0.728 115 K HN 0.229 nan 8.250 nan 0.000 0.448 116 A N 0.271 123.358 122.820 0.445 0.000 1.969 116 A HA -0.084 4.237 4.320 0.000 0.000 0.218 116 A C 1.832 179.512 177.584 0.160 0.000 1.169 116 A CA 1.022 53.251 52.037 0.321 0.000 0.635 116 A CB -0.607 18.529 19.000 0.226 0.000 0.810 116 A HN 0.353 nan 8.150 nan 0.000 0.445 117 F N -0.074 119.947 119.950 0.118 0.000 2.187 117 F HA -0.051 4.476 4.527 0.000 0.000 0.295 117 F C 2.307 178.098 175.800 -0.015 0.000 1.091 117 F CA 1.320 59.165 58.000 -0.257 0.000 1.308 117 F CB -0.015 38.577 39.000 -0.681 0.000 1.030 117 F HN 0.072 nan 8.300 nan 0.000 0.487 118 K N 0.131 120.697 120.400 0.276 0.000 2.211 118 K HA -0.153 4.167 4.320 0.000 0.000 0.204 118 K C 1.917 178.619 176.600 0.169 0.000 1.047 118 K CA 1.130 57.560 56.287 0.239 0.000 0.935 118 K CB -0.431 32.183 32.500 0.190 0.000 0.728 118 K HN 0.111 nan 8.250 nan 0.000 0.452 119 V N 0.119 120.089 119.914 0.093 0.000 2.252 119 V HA -0.265 3.855 4.120 0.000 0.000 0.249 119 V C 1.769 177.731 176.094 -0.220 0.000 1.056 119 V CA 2.035 64.260 62.300 -0.127 0.000 1.022 119 V CB -0.531 31.068 31.823 -0.374 0.000 0.641 119 V HN 0.442 nan 8.190 nan 0.000 0.445 120 W N 0.268 121.672 121.300 0.173 0.000 2.494 120 W HA -0.043 4.617 4.660 0.000 0.000 0.286 120 W C 2.856 179.519 176.519 0.239 0.000 1.218 120 W CA 1.015 58.475 57.345 0.192 0.000 1.313 120 W CB -0.848 28.731 29.460 0.198 0.000 1.105 120 W HN 0.291 nan 8.180 nan 0.000 0.561 121 S N -0.284 115.737 115.700 0.535 0.000 2.447 121 S HA -0.174 4.296 4.470 0.000 0.000 0.233 121 S C 1.295 176.028 174.600 0.223 0.000 1.006 121 S CA 1.467 59.907 58.200 0.400 0.000 0.957 121 S CB -0.492 62.989 63.200 0.469 0.000 0.773 121 S HN 0.122 nan 8.310 nan 0.000 0.507 122 D N 1.718 122.229 120.400 0.185 0.000 2.219 122 D HA -0.021 4.620 4.640 0.000 0.000 0.205 122 D C 1.504 177.865 176.300 0.102 0.000 0.970 122 D CA 1.341 55.412 54.000 0.119 0.000 0.851 122 D CB -0.005 40.847 40.800 0.086 0.000 0.943 122 D HN 0.589 nan 8.370 nan 0.000 0.488 123 V N -1.557 118.431 119.914 0.124 0.000 2.982 123 V HA 0.414 4.534 4.120 0.000 0.000 0.368 123 V C 0.038 176.221 176.094 0.148 0.000 1.350 123 V CA -0.181 62.188 62.300 0.114 0.000 1.251 123 V CB -0.193 31.687 31.823 0.095 0.000 1.284 123 V HN 0.056 nan 8.190 nan 0.000 0.533 124 T N -3.585 111.057 114.554 0.147 0.000 2.786 124 T HA 0.483 4.834 4.350 0.000 0.000 0.316 124 T C -2.787 171.966 174.700 0.088 0.000 1.503 124 T CA -0.388 61.798 62.100 0.143 0.000 1.019 124 T CB 1.634 70.610 68.868 0.180 0.000 1.415 124 T HN -0.016 nan 8.240 nan 0.000 0.496 125 P HA 0.190 nan 4.420 nan 0.000 0.245 125 P C 0.269 177.533 177.300 -0.060 0.000 1.212 125 P CA -0.194 62.918 63.100 0.020 0.000 0.774 125 P CB -0.027 31.698 31.700 0.042 0.000 0.999 126 L N 1.900 123.056 121.223 -0.111 0.000 2.499 126 L HA 0.106 4.446 4.340 0.000 0.000 0.273 126 L C 0.788 177.417 176.870 -0.401 0.000 1.195 126 L CA 0.733 55.371 54.840 -0.337 0.000 0.882 126 L CB -0.734 41.106 42.059 -0.366 0.000 1.133 126 L HN 0.080 nan 8.230 nan 0.000 0.483 127 N N 3.492 121.816 118.700 -0.626 0.000 2.258 127 N HA 0.367 5.108 4.740 0.000 0.000 0.299 127 N C -1.678 173.327 175.510 -0.841 0.000 1.047 127 N CA -0.386 52.369 53.050 -0.492 0.000 0.814 127 N CB 1.198 39.534 38.487 -0.252 0.000 1.413 127 N HN 0.204 nan 8.380 nan 0.000 0.478 128 F N 0.763 120.609 119.950 -0.173 0.000 2.467 128 F HA 0.385 4.912 4.527 0.000 0.000 0.336 128 F C 0.411 176.122 175.800 -0.149 0.000 1.123 128 F CA -0.490 57.338 58.000 -0.287 0.000 0.964 128 F CB 2.179 40.810 39.000 -0.615 0.000 1.136 128 F HN 0.159 nan 8.300 nan 0.000 0.447 129 T N 2.867 117.403 114.554 -0.030 0.000 2.856 129 T HA 0.432 4.783 4.350 0.000 0.000 0.283 129 T C -0.617 173.930 174.700 -0.255 0.000 1.008 129 T CA -0.850 61.198 62.100 -0.087 0.000 0.997 129 T CB 1.750 70.550 68.868 -0.112 0.000 0.992 129 T HN 0.526 nan 8.240 nan 0.000 0.454 130 R N 3.328 123.604 120.500 -0.372 0.000 2.229 130 R HA 0.526 4.867 4.340 0.000 0.000 0.332 130 R C -0.843 175.252 176.300 -0.341 0.000 0.989 130 R CA -0.568 55.111 56.100 -0.703 0.000 0.842 130 R CB 0.330 30.195 30.300 -0.725 0.000 1.119 130 R HN 0.582 nan 8.270 nan 0.000 0.456 131 L N 3.532 124.571 121.223 -0.306 0.000 2.379 131 L HA 0.259 4.599 4.340 0.000 0.000 0.269 131 L C 1.457 178.285 176.870 -0.070 0.000 1.084 131 L CA -0.762 53.999 54.840 -0.131 0.000 0.802 131 L CB 1.513 43.508 42.059 -0.107 0.000 1.175 131 L HN 0.718 nan 8.230 nan 0.000 0.448 132 H N 0.188 119.218 119.070 -0.067 0.000 2.388 132 H HA 0.104 4.661 4.556 0.000 0.000 0.304 132 H C -0.221 175.102 175.328 -0.009 0.000 1.049 132 H CA 0.615 56.651 56.048 -0.020 0.000 1.371 132 H CB 0.972 30.736 29.762 0.003 0.000 1.436 132 H HN 0.652 nan 8.280 nan 0.000 0.544 133 D N -1.189 119.228 120.400 0.029 0.000 2.650 133 D HA 0.374 5.015 4.640 0.000 0.000 0.255 133 D C 0.679 176.966 176.300 -0.021 0.000 1.135 133 D CA 0.466 54.461 54.000 -0.009 0.000 1.099 133 D CB 0.982 41.820 40.800 0.064 0.000 1.273 133 D HN 0.534 nan 8.370 nan 0.000 0.628 134 G N -0.045 108.745 108.800 -0.016 0.000 2.692 134 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 134 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 134 G C -0.254 174.627 174.900 -0.030 0.000 1.340 134 G CA -0.029 45.059 45.100 -0.020 0.000 0.896 134 G HN 0.608 nan 8.290 nan 0.000 0.570 135 I N 0.872 121.425 120.570 -0.027 0.000 2.353 135 I HA 0.691 4.862 4.170 0.000 0.000 0.293 135 I C 0.609 176.711 176.117 -0.025 0.000 0.992 135 I CA -0.177 61.107 61.300 -0.027 0.000 1.268 135 I CB 0.977 38.961 38.000 -0.027 0.000 1.387 135 I HN 1.250 nan 8.210 nan 0.000 0.478 136 A N 5.378 128.186 122.820 -0.020 0.000 2.346 136 A HA 0.413 4.733 4.320 0.000 0.000 0.313 136 A C 0.429 178.018 177.584 0.008 0.000 1.140 136 A CA -0.613 51.409 52.037 -0.024 0.000 0.826 136 A CB 0.877 19.855 19.000 -0.037 0.000 1.332 136 A HN 0.793 nan 8.150 nan 0.000 0.457 137 D N -0.043 120.343 120.400 -0.023 0.000 2.117 137 D HA -0.054 4.587 4.640 0.000 0.000 0.197 137 D C 0.287 176.640 176.300 0.088 0.000 0.987 137 D CA 1.683 55.688 54.000 0.009 0.000 0.829 137 D CB -0.007 40.607 40.800 -0.310 0.000 0.961 137 D HN 0.482 nan 8.370 nan 0.000 0.460 138 I N 2.001 122.589 120.570 0.029 0.000 2.371 138 I HA 0.129 4.299 4.170 0.000 0.000 0.282 138 I C -0.125 176.070 176.117 0.131 0.000 1.031 138 I CA -0.341 61.025 61.300 0.110 0.000 1.180 138 I CB 1.045 39.074 38.000 0.049 0.000 1.336 138 I HN -0.283 nan 8.210 nan 0.000 0.467 139 M N 7.208 126.897 119.600 0.148 0.000 2.077 139 M HA 0.443 4.924 4.480 0.000 0.000 0.348 139 M C -0.325 176.068 176.300 0.156 0.000 1.252 139 M CA -0.179 55.197 55.300 0.126 0.000 1.096 139 M CB 0.925 33.590 32.600 0.108 0.000 1.568 139 M HN 0.406 nan 8.290 nan 0.000 0.456 140 I N 3.231 123.853 120.570 0.086 0.000 2.359 140 I HA 0.420 4.591 4.170 0.000 0.000 0.294 140 I C 0.191 176.302 176.117 -0.009 0.000 0.987 140 I CA -0.183 61.128 61.300 0.018 0.000 1.225 140 I CB 1.427 39.289 38.000 -0.230 0.000 1.366 140 I HN 0.729 nan 8.210 nan 0.000 0.466 141 S N 4.748 120.455 115.700 0.012 0.000 2.570 141 S HA 0.655 5.125 4.470 0.000 0.000 0.270 141 S C -1.086 173.478 174.600 -0.060 0.000 1.149 141 S CA -0.902 57.300 58.200 0.004 0.000 0.837 141 S CB 1.433 64.649 63.200 0.028 0.000 1.124 141 S HN 0.281 nan 8.310 nan 0.000 0.465 142 F N 0.687 120.678 119.950 0.069 0.000 2.436 142 F HA 0.803 5.330 4.527 0.001 0.000 0.340 142 F C 1.008 176.847 175.800 0.065 0.000 1.113 142 F CA 0.115 58.163 58.000 0.080 0.000 1.022 142 F CB 2.215 41.243 39.000 0.047 0.000 1.128 142 F HN 1.085 nan 8.300 nan 0.000 0.466 143 G N 2.615 111.543 108.800 0.212 0.000 2.727 143 G HA2 0.773 4.733 3.960 0.000 0.000 0.289 143 G HA3 0.773 4.733 3.960 0.000 0.000 0.289 143 G C -1.689 173.309 174.900 0.163 0.000 1.418 143 G CA -0.893 44.306 45.100 0.166 0.000 0.818 143 G HN 0.749 nan 8.290 nan 0.000 0.486 144 I N -3.322 117.380 120.570 0.221 0.000 2.865 144 I HA 0.635 4.805 4.170 0.000 0.000 0.302 144 I C 0.212 176.532 176.117 0.338 0.000 1.140 144 I CA -1.082 60.369 61.300 0.251 0.000 1.021 144 I CB 2.434 40.529 38.000 0.158 0.000 1.233 144 I HN 0.599 nan 8.210 nan 0.000 0.427 145 K N 1.704 122.324 120.400 0.367 0.000 2.004 145 K HA -0.302 4.018 4.320 0.000 0.000 0.116 145 K C 0.129 176.966 176.600 0.395 0.000 1.340 145 K CA 1.545 58.018 56.287 0.310 0.000 0.509 145 K CB -1.229 31.388 32.500 0.194 0.000 0.538 145 K HN 0.990 nan 8.250 nan 0.000 0.955 146 E N 3.243 123.590 120.200 0.245 0.000 2.351 146 E HA -0.007 4.343 4.350 0.000 0.000 0.266 146 E C 0.729 177.474 176.600 0.241 0.000 1.031 146 E CA 0.369 56.868 56.400 0.165 0.000 0.911 146 E CB 0.167 29.906 29.700 0.065 0.000 0.986 146 E HN 0.550 nan 8.360 nan 0.000 0.446 147 H N 2.998 122.114 119.070 0.077 0.000 3.230 147 H HA 0.349 4.905 4.556 0.000 0.000 0.259 147 H C 0.761 176.118 175.328 0.048 0.000 1.195 147 H CA 0.128 56.226 56.048 0.083 0.000 1.112 147 H CB 0.761 30.604 29.762 0.134 0.000 1.638 147 H HN 0.605 nan 8.280 nan 0.000 0.624 148 G N 1.189 109.893 108.800 -0.160 0.000 2.276 148 G HA2 -0.132 3.829 3.960 0.000 0.000 0.177 148 G HA3 -0.132 3.829 3.960 0.000 0.000 0.177 148 G C -0.892 173.884 174.900 -0.206 0.000 1.017 148 G CA -0.043 45.000 45.100 -0.095 0.000 0.750 148 G HN 0.652 nan 8.290 nan 0.000 0.506 149 D N -1.539 118.642 120.400 -0.365 0.000 2.643 149 D HA 0.572 5.213 4.640 0.000 0.000 0.283 149 D C 0.574 176.587 176.300 -0.478 0.000 1.242 149 D CA -1.141 52.575 54.000 -0.473 0.000 0.863 149 D CB -0.116 40.536 40.800 -0.247 0.000 1.382 149 D HN -0.164 nan 8.370 nan 0.000 0.444 150 F N -1.039 118.626 119.950 -0.474 0.000 2.449 150 F HA 0.043 4.570 4.527 0.001 0.000 0.299 150 F C 0.241 175.540 175.800 -0.834 0.000 1.092 150 F CA 0.435 57.998 58.000 -0.729 0.000 1.446 150 F CB -0.690 37.691 39.000 -1.033 0.000 1.084 150 F HN 0.232 nan 8.300 nan 0.000 0.567 151 Y N 1.104 121.335 120.300 -0.116 0.000 2.587 151 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 151 Y C -2.334 173.392 175.900 -0.289 0.000 0.980 151 Y CA -4.051 53.907 58.100 -0.237 0.000 1.272 151 Y CB -0.294 37.911 38.460 -0.425 0.000 1.094 151 Y HN -0.203 nan 8.280 nan 0.000 0.503 152 P HA 0.249 nan 4.420 nan 0.000 0.278 152 P C -0.806 176.516 177.300 0.037 0.000 1.266 152 P CA -0.279 62.855 63.100 0.057 0.000 0.807 152 P CB 1.368 33.108 31.700 0.066 0.000 1.094 153 F N 0.322 120.445 119.950 0.287 0.000 2.403 153 F HA 0.203 4.731 4.527 0.000 0.000 0.326 153 F C 1.135 176.997 175.800 0.102 0.000 1.081 153 F CA -0.144 57.954 58.000 0.164 0.000 1.041 153 F CB 0.499 39.562 39.000 0.104 0.000 1.234 153 F HN 0.254 nan 8.300 nan 0.000 0.503 154 D N -0.426 120.163 120.400 0.315 0.000 2.615 154 D HA 0.415 5.055 4.640 0.000 0.000 0.236 154 D C 0.801 177.167 176.300 0.109 0.000 1.233 154 D CA -0.027 54.072 54.000 0.165 0.000 0.829 154 D CB -0.123 40.747 40.800 0.117 0.000 1.024 154 D HN 0.770 nan 8.370 nan 0.000 0.490 155 G N 0.836 109.704 108.800 0.113 0.000 2.645 155 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 155 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 155 G C -2.357 172.544 174.900 0.000 0.000 1.322 155 G CA -0.856 44.275 45.100 0.051 0.000 0.898 155 G HN 0.313 nan 8.290 nan 0.000 0.573 156 P HA 0.327 nan 4.420 nan 0.000 0.260 156 P C 0.656 177.937 177.300 -0.031 0.000 1.172 156 P CA 1.526 64.603 63.100 -0.039 0.000 0.760 156 P CB 0.532 32.215 31.700 -0.027 0.000 0.773 157 S N 1.675 117.342 115.700 -0.056 0.000 3.486 157 S HA -0.060 4.410 4.470 0.000 0.000 0.632 157 S C 1.020 175.576 174.600 -0.075 0.000 2.553 157 S CA 0.974 59.144 58.200 -0.049 0.000 2.974 157 S CB -1.834 61.382 63.200 0.027 0.000 0.320 157 S HN 1.075 nan 8.310 nan 0.000 1.613 158 G N 1.084 109.861 108.800 -0.038 0.000 2.611 158 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 158 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 158 G C -0.053 174.820 174.900 -0.044 0.000 1.233 158 G CA 0.302 45.392 45.100 -0.017 0.000 0.993 158 G HN 1.396 nan 8.290 nan 0.000 0.553 159 L N 1.076 122.317 121.223 0.030 0.000 2.525 159 L HA 0.192 4.532 4.340 0.000 0.000 0.278 159 L C 1.791 178.654 176.870 -0.011 0.000 1.218 159 L CA 0.023 54.913 54.840 0.083 0.000 0.878 159 L CB 0.372 42.590 42.059 0.265 0.000 1.127 159 L HN 0.500 nan 8.230 nan 0.000 0.492 160 L N 2.874 124.059 121.223 -0.063 0.000 2.500 160 L HA 0.444 4.785 4.340 0.000 0.000 0.219 160 L C 0.593 177.458 176.870 -0.008 0.000 1.057 160 L CA 0.297 55.029 54.840 -0.180 0.000 0.854 160 L CB 0.255 42.118 42.059 -0.326 0.000 1.078 160 L HN 0.822 nan 8.230 nan 0.000 0.480 161 A N -0.656 122.202 122.820 0.063 0.000 2.452 161 A HA 0.555 4.875 4.320 0.000 0.000 0.294 161 A C -1.721 175.870 177.584 0.012 0.000 1.010 161 A CA -0.588 51.425 52.037 -0.040 0.000 0.613 161 A CB 0.779 19.444 19.000 -0.559 0.000 1.363 161 A HN 0.287 nan 8.150 nan 0.000 0.463 162 H N -0.937 117.980 119.070 -0.255 0.000 3.112 162 H HA 0.823 5.380 4.556 0.000 0.000 0.347 162 H C -0.793 174.121 175.328 -0.690 0.000 1.188 162 H CA -0.150 55.632 56.048 -0.443 0.000 1.240 162 H CB 0.963 30.455 29.762 -0.450 0.000 1.920 162 H HN 1.797 nan 8.280 nan 0.000 0.535 163 A N 1.990 124.403 122.820 -0.679 0.000 2.389 163 A HA 0.776 5.097 4.320 0.000 0.000 0.293 163 A C -1.672 175.458 177.584 -0.757 0.000 1.186 163 A CA -0.780 50.850 52.037 -0.678 0.000 0.828 163 A CB 1.372 20.209 19.000 -0.273 0.000 1.369 163 A HN 0.362 nan 8.150 nan 0.000 0.446 164 F N 0.577 120.436 119.950 -0.152 0.000 2.520 164 F HA 0.518 5.045 4.527 0.000 0.000 0.322 164 F C -1.994 173.730 175.800 -0.126 0.000 1.103 164 F CA -2.362 55.537 58.000 -0.168 0.000 0.926 164 F CB 1.864 40.802 39.000 -0.104 0.000 1.154 164 F HN 0.295 nan 8.300 nan 0.000 0.453 165 P HA 0.057 nan 4.420 nan 0.000 0.270 165 P C -2.691 174.545 177.300 -0.108 0.000 1.227 165 P CA -1.141 61.851 63.100 -0.181 0.000 0.788 165 P CB -0.142 31.167 31.700 -0.652 0.000 0.926 166 P HA 0.156 nan 4.420 nan 0.000 0.261 166 P C 0.340 177.247 177.300 -0.654 0.000 1.173 166 P CA 1.365 64.033 63.100 -0.720 0.000 0.760 166 P CB -0.265 30.880 31.700 -0.926 0.000 0.783 167 G N 3.200 111.528 108.800 -0.787 0.000 2.336 167 G HA2 0.276 4.236 3.960 0.000 0.000 0.300 167 G HA3 0.276 4.236 3.960 0.000 0.000 0.300 167 G C -3.379 171.400 174.900 -0.201 0.000 1.375 167 G CA -0.884 43.971 45.100 -0.409 0.000 0.885 167 G HN 0.318 nan 8.290 nan 0.000 0.599 168 P HA 0.211 nan 4.420 nan 0.000 0.271 168 P C 0.440 177.735 177.300 -0.010 0.000 1.218 168 P CA 0.347 63.441 63.100 -0.009 0.000 0.780 168 P CB 1.099 32.787 31.700 -0.019 0.000 0.901 169 N N 0.732 119.428 118.700 -0.007 0.000 1.663 169 N HA -0.285 4.455 4.740 0.000 0.000 0.175 169 N C 1.163 176.625 175.510 -0.079 0.000 0.777 169 N CA 1.470 54.466 53.050 -0.090 0.000 1.195 169 N CB -1.964 36.451 38.487 -0.120 0.000 1.427 169 N HN 0.466 nan 8.380 nan 0.000 0.439 170 Y N 2.156 122.396 120.300 -0.100 0.000 2.403 170 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 170 Y C 1.976 177.825 175.900 -0.085 0.000 1.143 170 Y CA 1.197 59.190 58.100 -0.179 0.000 1.257 170 Y CB -0.657 37.460 38.460 -0.572 0.000 0.984 170 Y HN 0.478 nan 8.280 nan 0.000 0.550 171 G N -0.321 108.527 108.800 0.079 0.000 2.202 171 G HA2 0.304 4.264 3.960 0.000 0.000 0.251 171 G HA3 0.304 4.264 3.960 0.000 0.000 0.251 171 G C 1.193 176.270 174.900 0.295 0.000 1.219 171 G CA 0.455 45.614 45.100 0.099 0.000 0.943 171 G HN 0.681 nan 8.290 nan 0.000 0.465 172 G N 2.518 111.532 108.800 0.357 0.000 2.284 172 G HA2 -0.285 3.676 3.960 0.000 0.000 0.247 172 G HA3 -0.285 3.676 3.960 0.000 0.000 0.247 172 G C 0.354 175.470 174.900 0.360 0.000 1.012 172 G CA 0.381 45.771 45.100 0.485 0.000 0.618 172 G HN 0.809 nan 8.290 nan 0.000 0.521 173 D N 1.330 121.951 120.400 0.370 0.000 2.449 173 D HA 0.536 5.176 4.640 0.000 0.000 0.236 173 D C 0.540 176.913 176.300 0.121 0.000 1.149 173 D CA 1.331 55.521 54.000 0.317 0.000 0.878 173 D CB 1.171 42.245 40.800 0.456 0.000 1.198 173 D HN 1.018 nan 8.370 nan 0.000 0.446 174 A N 2.487 125.340 122.820 0.056 0.000 2.359 174 A HA 0.508 4.828 4.320 0.000 0.000 0.303 174 A C -1.071 176.411 177.584 -0.171 0.000 1.066 174 A CA -0.696 51.202 52.037 -0.233 0.000 0.730 174 A CB 0.789 19.719 19.000 -0.117 0.000 1.211 174 A HN 0.676 nan 8.150 nan 0.000 0.439 175 H N 0.603 119.372 119.070 -0.501 0.000 2.492 175 H HA 0.625 5.181 4.556 0.001 0.000 0.345 175 H C -1.457 173.543 175.328 -0.546 0.000 1.136 175 H CA -0.573 55.282 56.048 -0.323 0.000 1.202 175 H CB 1.903 31.589 29.762 -0.128 0.000 1.524 175 H HN 0.579 nan 8.280 nan 0.000 0.506 176 F N 0.647 120.444 119.950 -0.254 0.000 2.495 176 F HA 0.106 4.634 4.527 0.001 0.000 0.327 176 F C 0.349 175.928 175.800 -0.368 0.000 1.103 176 F CA -0.976 56.795 58.000 -0.381 0.000 0.949 176 F CB 1.460 39.943 39.000 -0.862 0.000 1.142 176 F HN 0.519 nan 8.300 nan 0.000 0.457 177 D N 2.458 122.548 120.400 -0.517 0.000 2.358 177 D HA -0.043 4.597 4.640 0.000 0.000 0.258 177 D C 0.436 176.807 176.300 0.119 0.000 1.223 177 D CA 0.384 53.880 54.000 -0.840 0.000 0.886 177 D CB 0.775 40.934 40.800 -1.069 0.000 1.120 177 D HN 0.521 nan 8.370 nan 0.000 0.482 178 D N 2.363 122.865 120.400 0.170 0.000 2.363 178 D HA -0.074 4.566 4.640 0.000 0.000 0.226 178 D C 0.109 176.488 176.300 0.130 0.000 1.020 178 D CA 0.207 54.403 54.000 0.327 0.000 0.892 178 D CB 0.340 41.291 40.800 0.252 0.000 0.900 178 D HN 0.396 nan 8.370 nan 0.000 0.531 179 D N 0.558 120.967 120.400 0.016 0.000 2.336 179 D HA 0.030 4.671 4.640 0.000 0.000 0.228 179 D C 0.107 176.335 176.300 -0.120 0.000 1.120 179 D CA 0.239 54.219 54.000 -0.032 0.000 0.839 179 D CB 0.420 41.212 40.800 -0.013 0.000 0.932 179 D HN 0.177 nan 8.370 nan 0.000 0.509 180 E N -0.363 119.699 120.200 -0.231 0.000 2.235 180 E HA 0.316 4.666 4.350 0.000 0.000 0.265 180 E C -0.145 176.145 176.600 -0.517 0.000 0.940 180 E CA -0.517 55.599 56.400 -0.473 0.000 0.819 180 E CB 1.350 30.444 29.700 -1.009 0.000 1.206 180 E HN -0.214 nan 8.360 nan 0.000 0.409 181 T N 1.712 116.017 114.554 -0.414 0.000 2.728 181 T HA 0.249 4.599 4.350 0.000 0.000 0.296 181 T C -0.539 173.964 174.700 -0.328 0.000 0.940 181 T CA -0.350 61.589 62.100 -0.269 0.000 1.013 181 T CB -0.036 68.723 68.868 -0.181 0.000 0.912 181 T HN 0.175 nan 8.240 nan 0.000 0.484 182 W N 2.365 123.672 121.300 0.010 0.000 2.361 182 W HA 0.539 5.199 4.660 0.000 0.000 0.309 182 W C 0.836 177.348 176.519 -0.012 0.000 1.122 182 W CA -0.488 56.872 57.345 0.024 0.000 1.208 182 W CB 1.266 30.747 29.460 0.035 0.000 1.246 182 W HN 0.481 nan 8.180 nan 0.000 0.490 183 T N 0.684 115.388 114.554 0.249 0.000 2.804 183 T HA 0.391 4.742 4.350 0.000 0.000 0.290 183 T C 0.128 174.923 174.700 0.160 0.000 1.099 183 T CA -0.660 61.521 62.100 0.135 0.000 1.011 183 T CB 1.447 70.343 68.868 0.045 0.000 1.291 183 T HN 0.151 nan 8.240 nan 0.000 0.523 184 S N 0.868 116.633 115.700 0.109 0.000 2.664 184 S HA 0.435 4.905 4.470 0.000 0.000 0.245 184 S C 0.069 174.750 174.600 0.136 0.000 1.019 184 S CA -0.419 57.855 58.200 0.123 0.000 0.996 184 S CB 0.096 63.335 63.200 0.066 0.000 0.878 184 S HN 0.633 nan 8.310 nan 0.000 0.493 185 S N 0.711 116.477 115.700 0.112 0.000 3.132 185 S HA 0.430 4.900 4.470 0.000 0.000 0.322 185 S C 1.157 175.653 174.600 -0.173 0.000 1.124 185 S CA 0.244 58.478 58.200 0.057 0.000 0.906 185 S CB 0.568 63.761 63.200 -0.012 0.000 1.349 185 S HN 0.202 nan 8.310 nan 0.000 0.686 186 S N 0.172 115.600 115.700 -0.452 0.000 2.478 186 S HA 0.224 4.694 4.470 0.000 0.000 0.222 186 S C 0.753 175.066 174.600 -0.479 0.000 1.008 186 S CA 0.084 57.709 58.200 -0.959 0.000 0.928 186 S CB -0.509 62.278 63.200 -0.689 0.000 0.781 186 S HN 0.641 nan 8.310 nan 0.000 0.518 187 K N 1.627 121.860 120.400 -0.279 0.000 2.440 187 K HA 0.336 4.656 4.320 0.000 0.000 0.270 187 K C 1.493 177.938 176.600 -0.259 0.000 0.980 187 K CA 0.742 56.896 56.287 -0.220 0.000 0.953 187 K CB -0.271 32.146 32.500 -0.139 0.000 0.925 187 K HN 0.272 nan 8.250 nan 0.000 0.497 188 G N 2.060 110.672 108.800 -0.314 0.000 2.698 188 G HA2 -0.337 3.624 3.960 0.000 0.000 0.337 188 G HA3 -0.337 3.624 3.960 0.000 0.000 0.337 188 G C -0.771 173.711 174.900 -0.696 0.000 1.286 188 G CA 0.858 45.693 45.100 -0.442 0.000 1.000 188 G HN 0.657 nan 8.290 nan 0.000 0.547 189 Y N 0.854 120.940 120.300 -0.358 0.000 2.338 189 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 189 Y C 0.479 176.430 175.900 0.084 0.000 0.968 189 Y CA -0.800 57.089 58.100 -0.352 0.000 1.123 189 Y CB 1.504 39.526 38.460 -0.729 0.000 1.165 189 Y HN 0.576 nan 8.280 nan 0.000 0.452 190 N N 4.222 123.182 118.700 0.433 0.000 2.447 190 N HA -0.023 4.717 4.740 0.000 0.000 0.263 190 N C 0.827 176.654 175.510 0.527 0.000 1.226 190 N CA 0.392 53.719 53.050 0.462 0.000 0.906 190 N CB 0.849 39.664 38.487 0.548 0.000 1.060 190 N HN 0.916 nan 8.380 nan 0.000 0.468 191 L N 4.429 125.905 121.223 0.421 0.000 2.027 191 L HA -0.161 4.179 4.340 0.000 0.000 0.206 191 L C 2.021 178.914 176.870 0.038 0.000 1.074 191 L CA 1.138 56.082 54.840 0.174 0.000 0.745 191 L CB -0.390 41.605 42.059 -0.106 0.000 0.898 191 L HN 0.606 nan 8.230 nan 0.000 0.433 192 F N 0.830 120.758 119.950 -0.036 0.000 2.063 192 F HA -0.320 4.208 4.527 0.000 0.000 0.298 192 F C 2.143 177.904 175.800 -0.065 0.000 1.109 192 F CA 1.877 59.835 58.000 -0.071 0.000 1.212 192 F CB -0.676 38.289 39.000 -0.058 0.000 0.973 192 F HN -0.042 nan 8.300 nan 0.000 0.480 193 L N -0.338 120.594 121.223 -0.485 0.000 1.970 193 L HA -0.253 4.087 4.340 0.000 0.000 0.212 193 L C 2.471 179.197 176.870 -0.241 0.000 1.071 193 L CA 1.598 56.081 54.840 -0.596 0.000 0.751 193 L CB -1.044 40.881 42.059 -0.223 0.000 0.889 193 L HN 0.085 nan 8.230 nan 0.000 0.432 194 V N 0.074 120.039 119.914 0.084 0.000 2.287 194 V HA -0.318 3.802 4.120 0.000 0.000 0.248 194 V C 2.753 178.898 176.094 0.085 0.000 1.053 194 V CA 1.875 64.287 62.300 0.185 0.000 1.027 194 V CB -1.076 31.000 31.823 0.421 0.000 0.646 194 V HN 0.506 nan 8.190 nan 0.000 0.447 195 A N 0.089 122.910 122.820 0.001 0.000 1.883 195 A HA -0.150 4.170 4.320 0.000 0.000 0.217 195 A C 2.473 179.701 177.584 -0.593 0.000 1.186 195 A CA 2.303 54.155 52.037 -0.308 0.000 0.624 195 A CB -0.951 17.900 19.000 -0.249 0.000 0.822 195 A HN 0.595 nan 8.150 nan 0.000 0.444 196 A N -0.579 122.043 122.820 -0.329 0.000 1.859 196 A HA -0.281 4.039 4.320 0.000 0.000 0.217 196 A C 2.015 179.725 177.584 0.209 0.000 1.198 196 A CA 2.441 54.416 52.037 -0.103 0.000 0.629 196 A CB -1.211 17.493 19.000 -0.493 0.000 0.830 196 A HN 0.837 nan 8.150 nan 0.000 0.446 197 H N -0.301 118.769 119.070 -0.000 0.000 2.251 197 H HA -0.169 4.388 4.556 0.000 0.000 0.294 197 H C 2.023 177.413 175.328 0.103 0.000 1.078 197 H CA 2.236 58.359 56.048 0.125 0.000 1.246 197 H CB -0.056 29.762 29.762 0.094 0.000 1.358 197 H HN 0.414 nan 8.280 nan 0.000 0.488 198 E N -0.055 120.230 120.200 0.141 0.000 2.171 198 E HA -0.173 4.177 4.350 0.000 0.000 0.197 198 E C 2.009 178.593 176.600 -0.026 0.000 0.997 198 E CA 0.902 57.300 56.400 -0.004 0.000 0.810 198 E CB -0.359 29.107 29.700 -0.391 0.000 0.738 198 E HN 0.543 nan 8.360 nan 0.000 0.467 199 F N 0.139 120.060 119.950 -0.048 0.000 2.558 199 F HA 0.115 4.642 4.527 0.000 0.000 0.298 199 F C 2.349 177.879 175.800 -0.450 0.000 1.119 199 F CA 0.585 58.461 58.000 -0.206 0.000 1.451 199 F CB -0.991 37.805 39.000 -0.341 0.000 1.091 199 F HN 0.019 nan 8.300 nan 0.000 0.563 200 G N -0.814 107.771 108.800 -0.358 0.000 2.403 200 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 200 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 200 G C 1.635 176.269 174.900 -0.444 0.000 1.154 200 G CA 0.504 45.070 45.100 -0.890 0.000 0.784 200 G HN 0.322 nan 8.290 nan 0.000 0.538 201 H N 0.969 119.942 119.070 -0.162 0.000 2.353 201 H HA -0.014 4.542 4.556 0.000 0.000 0.300 201 H C 2.962 178.364 175.328 0.122 0.000 1.090 201 H CA 1.472 57.540 56.048 0.034 0.000 1.327 201 H CB -0.262 29.486 29.762 -0.024 0.000 1.383 201 H HN 0.281 nan 8.280 nan 0.000 0.508 202 S N 0.577 116.409 115.700 0.219 0.000 2.419 202 S HA -0.066 4.405 4.470 0.000 0.000 0.235 202 S C 2.051 176.899 174.600 0.412 0.000 1.019 202 S CA 0.590 58.971 58.200 0.301 0.000 0.982 202 S CB -0.125 63.262 63.200 0.312 0.000 0.789 202 S HN 0.267 nan 8.310 nan 0.000 0.490 203 L N 0.751 122.100 121.223 0.210 0.000 2.629 203 L HA 0.262 4.603 4.340 0.000 0.000 0.230 203 L C 1.201 178.245 176.870 0.290 0.000 1.151 203 L CA 0.067 55.066 54.840 0.265 0.000 0.924 203 L CB -0.252 41.758 42.059 -0.082 0.000 1.137 203 L HN 0.439 nan 8.230 nan 0.000 0.457 204 G N 1.057 110.022 108.800 0.276 0.000 2.255 204 G HA2 -0.226 3.735 3.960 0.000 0.000 0.239 204 G HA3 -0.226 3.735 3.960 0.000 0.000 0.239 204 G C -0.429 174.515 174.900 0.073 0.000 1.083 204 G CA -0.434 44.853 45.100 0.311 0.000 0.826 204 G HN 0.206 nan 8.290 nan 0.000 0.493 205 L N 0.369 121.530 121.223 -0.105 0.000 2.404 205 L HA 0.433 4.773 4.340 0.000 0.000 0.272 205 L C 0.134 176.492 176.870 -0.854 0.000 0.980 205 L CA -1.083 53.481 54.840 -0.460 0.000 0.836 205 L CB 1.605 43.455 42.059 -0.350 0.000 1.238 205 L HN 0.163 nan 8.230 nan 0.000 0.408 206 D N 0.658 120.364 120.400 -1.157 0.000 2.348 206 D HA 0.115 4.755 4.640 0.000 0.000 0.272 206 D C -0.093 175.942 176.300 -0.442 0.000 1.237 206 D CA -0.078 53.339 54.000 -0.973 0.000 1.042 206 D CB 0.612 40.961 40.800 -0.752 0.000 1.117 206 D HN 0.296 nan 8.370 nan 0.000 0.548 207 H N -0.289 118.740 119.070 -0.068 0.000 2.580 207 H HA 0.189 4.746 4.556 0.000 0.000 0.322 207 H C 0.146 175.496 175.328 0.037 0.000 1.082 207 H CA -0.196 55.861 56.048 0.015 0.000 1.383 207 H CB 0.949 30.747 29.762 0.060 0.000 1.450 207 H HN 0.084 nan 8.280 nan 0.000 0.505 208 S N 1.531 117.385 115.700 0.257 0.000 2.614 208 S HA 0.107 4.578 4.470 0.000 0.000 0.265 208 S C 0.921 175.692 174.600 0.286 0.000 1.303 208 S CA -0.488 57.853 58.200 0.235 0.000 1.000 208 S CB 0.559 63.918 63.200 0.265 0.000 0.935 208 S HN 0.672 nan 8.310 nan 0.000 0.551 209 K N 0.759 121.290 120.400 0.219 0.000 2.414 209 K HA 0.157 4.477 4.320 0.000 0.000 0.204 209 K C -0.759 175.962 176.600 0.202 0.000 1.026 209 K CA -0.128 56.301 56.287 0.236 0.000 1.108 209 K CB 0.288 32.860 32.500 0.121 0.000 0.855 209 K HN 0.492 nan 8.250 nan 0.000 0.517 210 D N 2.289 122.786 120.400 0.161 0.000 2.456 210 D HA 0.079 4.719 4.640 0.000 0.000 0.219 210 D C -1.471 174.669 176.300 -0.267 0.000 1.126 210 D CA -2.483 51.512 54.000 -0.009 0.000 0.890 210 D CB 1.335 42.150 40.800 0.024 0.000 1.025 210 D HN -0.083 nan 8.370 nan 0.000 0.511 211 P HA -0.147 nan 4.420 nan 0.000 0.220 211 P C 1.017 177.892 177.300 -0.709 0.000 1.142 211 P CA 0.894 63.192 63.100 -1.337 0.000 0.801 211 P CB 0.285 31.555 31.700 -0.717 0.000 0.764 212 G N -1.120 107.479 108.800 -0.334 0.000 2.887 212 G HA2 0.331 4.292 3.960 0.000 0.000 0.211 212 G HA3 0.331 4.292 3.960 0.000 0.000 0.211 212 G C 0.618 175.489 174.900 -0.049 0.000 1.152 212 G CA 0.349 45.354 45.100 -0.157 0.000 0.769 212 G HN 0.487 nan 8.290 nan 0.000 0.541 213 A N 0.297 123.114 122.820 -0.005 0.000 2.354 213 A HA 0.534 4.854 4.320 0.000 0.000 0.269 213 A C 1.331 179.044 177.584 0.215 0.000 1.109 213 A CA -0.518 51.590 52.037 0.119 0.000 0.800 213 A CB 0.811 19.910 19.000 0.166 0.000 1.045 213 A HN 0.362 nan 8.150 nan 0.000 0.489 214 L N 2.286 123.647 121.223 0.230 0.000 2.079 214 L HA -0.101 4.240 4.340 0.000 0.000 0.210 214 L C 1.618 178.735 176.870 0.412 0.000 1.081 214 L CA 1.896 56.906 54.840 0.285 0.000 0.752 214 L CB -0.389 41.818 42.059 0.247 0.000 0.896 214 L HN 0.657 nan 8.230 nan 0.000 0.433 215 M N -0.549 119.253 119.600 0.336 0.000 2.704 215 M HA 0.040 4.520 4.480 0.000 0.000 0.215 215 M C 0.127 176.702 176.300 0.458 0.000 1.156 215 M CA -0.121 55.337 55.300 0.264 0.000 1.002 215 M CB -1.767 30.892 32.600 0.097 0.000 1.781 215 M HN 0.145 nan 8.290 nan 0.000 0.486 216 F N 3.545 123.671 119.950 0.293 0.000 2.399 216 F HA 0.225 4.752 4.527 0.000 0.000 0.342 216 F C -1.245 174.661 175.800 0.177 0.000 1.106 216 F CA -1.762 56.347 58.000 0.182 0.000 1.196 216 F CB 1.117 40.182 39.000 0.107 0.000 1.163 216 F HN 0.025 nan 8.300 nan 0.000 0.547 217 P HA 0.056 nan 4.420 nan 0.000 0.258 217 P C -0.678 176.378 177.300 -0.407 0.000 1.403 217 P CA 0.682 63.424 63.100 -0.597 0.000 0.826 217 P CB -0.150 30.960 31.700 -0.984 0.000 1.414 218 I N 0.451 120.877 120.570 -0.241 0.000 2.478 218 I HA 0.182 4.353 4.170 0.000 0.000 0.287 218 I C -0.342 175.881 176.117 0.176 0.000 1.042 218 I CA -1.853 59.453 61.300 0.010 0.000 1.067 218 I CB 1.451 39.528 38.000 0.128 0.000 1.233 218 I HN -0.082 nan 8.210 nan 0.000 0.431 219 Y N 6.635 126.962 120.300 0.044 0.000 2.544 219 Y HA 0.300 4.850 4.550 0.001 0.000 0.330 219 Y C -0.165 175.819 175.900 0.141 0.000 1.136 219 Y CA 0.612 58.765 58.100 0.089 0.000 1.417 219 Y CB 0.565 39.109 38.460 0.140 0.000 1.229 219 Y HN 0.570 nan 8.280 nan 0.000 0.532 220 T N 7.335 121.655 114.554 -0.389 0.000 2.881 220 T HA 0.188 4.538 4.350 0.000 0.000 0.290 220 T C -1.624 172.772 174.700 -0.508 0.000 1.000 220 T CA -0.520 61.410 62.100 -0.283 0.000 0.978 220 T CB 0.618 69.441 68.868 -0.076 0.000 0.997 220 T HN 0.535 nan 8.240 nan 0.000 0.443 221 Y N 2.458 122.504 120.300 -0.424 0.000 2.308 221 Y HA 0.596 5.147 4.550 0.001 0.000 0.329 221 Y C 0.501 176.343 175.900 -0.097 0.000 1.111 221 Y CA -0.037 57.898 58.100 -0.275 0.000 1.179 221 Y CB 1.221 39.633 38.460 -0.079 0.000 1.201 221 Y HN 0.751 nan 8.280 nan 0.000 0.483 227 F N 5.421 125.123 119.950 -0.413 0.000 2.408 227 F HA 0.622 5.150 4.527 0.001 0.000 0.344 227 F C -0.210 175.401 175.800 -0.315 0.000 1.112 227 F CA -0.128 57.736 58.000 -0.227 0.000 1.096 227 F CB 0.961 40.008 39.000 0.077 0.000 1.129 227 F HN 0.621 nan 8.300 nan 0.000 0.486 228 M N 7.015 126.028 119.600 -0.978 0.000 2.114 228 M HA 0.559 5.039 4.480 0.000 0.000 0.332 228 M C -1.547 174.126 176.300 -1.044 0.000 1.014 228 M CA -1.064 53.787 55.300 -0.749 0.000 0.956 228 M CB 0.742 nan 32.600 nan 0.000 1.551 228 M HN 0.742 nan 8.290 nan 0.000 0.427 229 L N 6.013 126.821 121.223 -0.693 0.000 2.513 229 L HA 0.488 4.828 4.340 0.000 0.000 0.272 229 L C -2.112 174.580 176.870 -0.297 0.000 1.187 229 L CA -0.942 53.618 54.840 -0.467 0.000 0.895 229 L CB 0.447 42.341 42.059 -0.276 0.000 1.147 229 L HN 0.635 nan 8.230 nan 0.000 0.483 230 P HA 0.028 nan 4.420 nan 0.000 0.265 230 P C 0.018 177.295 177.300 -0.037 0.000 1.193 230 P CA 0.026 63.070 63.100 -0.094 0.000 0.765 230 P CB 0.564 32.254 31.700 -0.016 0.000 0.823 231 D N 1.571 121.957 120.400 -0.023 0.000 2.158 231 D HA -0.239 4.401 4.640 0.000 0.000 0.197 231 D C 1.433 177.771 176.300 0.064 0.000 0.995 231 D CA 1.479 55.486 54.000 0.013 0.000 0.846 231 D CB -0.213 40.594 40.800 0.013 0.000 0.941 231 D HN 0.390 nan 8.370 nan 0.000 0.456 232 D N -0.039 120.413 120.400 0.087 0.000 2.104 232 D HA -0.171 4.470 4.640 0.000 0.000 0.194 232 D C 1.270 177.687 176.300 0.195 0.000 0.994 232 D CA 1.491 55.594 54.000 0.172 0.000 0.830 232 D CB -0.359 40.536 40.800 0.158 0.000 0.959 232 D HN 0.302 nan 8.370 nan 0.000 0.452 233 D N -0.717 119.773 120.400 0.151 0.000 2.144 233 D HA -0.102 4.538 4.640 0.000 0.000 0.199 233 D C 2.225 178.613 176.300 0.146 0.000 0.984 233 D CA 0.709 54.820 54.000 0.185 0.000 0.834 233 D CB 0.012 40.928 40.800 0.193 0.000 0.955 233 D HN 0.119 nan 8.370 nan 0.000 0.465 234 V N 0.602 120.564 119.914 0.080 0.000 2.407 234 V HA -0.264 3.857 4.120 0.000 0.000 0.248 234 V C 2.214 178.327 176.094 0.031 0.000 1.055 234 V CA 1.677 64.016 62.300 0.064 0.000 1.049 234 V CB -0.463 31.378 31.823 0.031 0.000 0.662 234 V HN 0.254 nan 8.190 nan 0.000 0.455 235 Q N -0.416 119.385 119.800 0.003 0.000 2.245 235 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 235 Q C 2.335 178.012 176.000 -0.539 0.000 0.955 235 Q CA 1.059 56.813 55.803 -0.082 0.000 0.870 235 Q CB -0.258 28.574 28.738 0.156 0.000 0.945 235 Q HN 0.729 nan 8.270 nan 0.000 0.461 236 G N 1.575 110.015 108.800 -0.601 0.000 2.434 236 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 236 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 236 G C 1.398 176.080 174.900 -0.363 0.000 1.202 236 G CA 1.140 45.730 45.100 -0.851 0.000 0.788 236 G HN 0.368 nan 8.290 nan 0.000 0.539 237 I N -0.672 119.884 120.570 -0.024 0.000 2.439 237 I HA 0.062 4.232 4.170 0.000 0.000 0.251 237 I C 2.430 178.642 176.117 0.158 0.000 1.139 237 I CA 0.785 62.181 61.300 0.159 0.000 1.438 237 I CB -0.904 37.320 38.000 0.374 0.000 1.085 237 I HN 0.154 nan 8.210 nan 0.000 0.427 238 Q N 1.342 121.182 119.800 0.068 0.000 2.167 238 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 238 Q C 2.367 178.360 176.000 -0.012 0.000 0.970 238 Q CA 1.838 57.679 55.803 0.064 0.000 0.855 238 Q CB -0.264 28.503 28.738 0.048 0.000 0.911 238 Q HN 0.789 nan 8.270 nan 0.000 0.438 239 S N -0.183 115.454 115.700 -0.106 0.000 2.469 239 S HA -0.105 4.366 4.470 0.000 0.000 0.238 239 S C 1.600 176.125 174.600 -0.125 0.000 0.998 239 S CA 0.807 58.948 58.200 -0.098 0.000 0.957 239 S CB 0.013 63.139 63.200 -0.122 0.000 0.764 239 S HN 0.145 nan 8.310 nan 0.000 0.514 240 L N -1.070 120.034 121.223 -0.198 0.000 2.362 240 L HA 0.388 4.728 4.340 0.000 0.000 0.204 240 L C 1.588 178.079 176.870 -0.632 0.000 1.060 240 L CA 1.150 55.717 54.840 -0.455 0.000 0.827 240 L CB -0.620 41.039 42.059 -0.667 0.000 1.027 240 L HN 0.292 nan 8.230 nan 0.000 0.474 241 Y N -0.872 119.449 120.300 0.035 0.000 2.444 241 Y HA 0.605 5.156 4.550 0.001 0.000 0.252 241 Y C 1.375 177.297 175.900 0.037 0.000 1.091 241 Y CA -0.051 58.076 58.100 0.045 0.000 1.276 241 Y CB 0.048 38.546 38.460 0.063 0.000 1.170 241 Y HN 0.084 nan 8.280 nan 0.000 0.517 242 G N 1.345 110.222 108.800 0.130 0.000 2.757 242 G HA2 -0.163 3.797 3.960 0.000 0.000 0.638 242 G HA3 -0.163 3.797 3.960 0.000 0.000 0.638 242 G C -2.788 172.180 174.900 0.114 0.000 1.344 242 G CA -0.885 44.270 45.100 0.092 0.000 0.855 242 G HN 0.010 nan 8.290 nan 0.000 0.537 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.148 63.100 0.079 0.000 0.800 243 P CB 0.000 31.734 31.700 0.057 0.000 0.726