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 1xur_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 104 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 104 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 105 N N 0.465 119.267 118.700 0.169 0.000 2.277 105 N HA 0.674 5.415 4.740 0.001 0.000 0.286 105 N C -1.381 174.102 175.510 -0.045 0.000 1.140 105 N CA -0.371 52.688 53.050 0.014 0.000 0.799 105 N CB 3.124 41.551 38.487 -0.101 0.000 1.596 105 N HN 0.831 nan 8.380 nan 0.000 0.473 106 V N -1.545 118.324 119.914 -0.075 0.000 3.166 106 V HA 0.698 4.819 4.120 0.001 0.000 0.317 106 V C -0.562 175.373 176.094 -0.265 0.000 1.136 106 V CA -0.776 61.413 62.300 -0.185 0.000 1.035 106 V CB 1.002 32.820 31.823 -0.008 0.000 1.110 106 V HN 0.364 nan 8.190 nan 0.000 0.450 107 F N 2.708 122.670 119.950 0.020 0.000 2.421 107 F HA 0.568 5.096 4.527 0.001 0.000 0.358 107 F C -1.469 174.328 175.800 -0.004 0.000 1.115 107 F CA -2.161 55.842 58.000 0.004 0.000 1.160 107 F CB 0.222 39.222 39.000 -0.001 0.000 1.123 107 F HN 0.450 nan 8.300 nan 0.000 0.508 108 P HA 0.185 nan 4.420 nan 0.000 0.268 108 P C -0.833 176.495 177.300 0.047 0.000 1.205 108 P CA -0.321 62.819 63.100 0.065 0.000 0.771 108 P CB 0.921 32.642 31.700 0.036 0.000 0.858 109 R N 1.332 121.839 120.500 0.010 0.000 2.388 109 R HA 0.281 4.621 4.340 0.001 0.000 0.314 109 R C -0.345 175.919 176.300 -0.060 0.000 0.959 109 R CA -0.494 55.593 56.100 -0.022 0.000 0.851 109 R CB 1.351 31.641 30.300 -0.017 0.000 1.168 109 R HN 0.404 nan 8.270 nan 0.000 0.472 110 T N 5.153 119.647 114.554 -0.100 0.000 2.771 110 T HA 0.067 4.418 4.350 0.001 0.000 0.277 110 T C 1.844 176.448 174.700 -0.160 0.000 0.919 110 T CA 0.082 62.092 62.100 -0.150 0.000 1.163 110 T CB 0.134 68.856 68.868 -0.244 0.000 0.876 110 T HN 0.410 nan 8.240 nan 0.000 0.545 111 L N 2.253 123.404 121.223 -0.120 0.000 2.275 111 L HA 0.035 4.375 4.340 0.001 0.000 0.215 111 L C 1.324 178.111 176.870 -0.138 0.000 1.119 111 L CA 1.019 55.791 54.840 -0.114 0.000 0.790 111 L CB -0.389 41.613 42.059 -0.095 0.000 0.919 111 L HN 0.639 nan 8.230 nan 0.000 0.443 112 K N -2.255 118.054 120.400 -0.151 0.000 2.597 112 K HA 0.185 4.506 4.320 0.001 0.000 0.282 112 K C -1.887 174.712 176.600 -0.001 0.000 0.975 112 K CA -0.902 55.333 56.287 -0.087 0.000 0.867 112 K CB 0.408 32.707 32.500 -0.335 0.000 1.465 112 K HN -0.243 nan 8.250 nan 0.000 0.417 113 W N 1.531 122.983 121.300 0.254 0.000 2.223 113 W HA 0.122 4.782 4.660 0.001 0.000 0.334 113 W C 0.915 177.525 176.519 0.151 0.000 1.334 113 W CA 0.101 57.553 57.345 0.178 0.000 1.246 113 W CB 0.936 30.488 29.460 0.153 0.000 1.184 113 W HN 0.662 nan 8.180 nan 0.000 0.563 114 S N 1.653 117.514 115.700 0.269 0.000 2.607 114 S HA -0.043 4.427 4.470 0.001 0.000 0.224 114 S C 0.288 174.988 174.600 0.168 0.000 0.969 114 S CA 0.327 58.627 58.200 0.167 0.000 0.927 114 S CB -0.496 62.762 63.200 0.097 0.000 0.772 114 S HN 0.440 nan 8.310 nan 0.000 0.533 115 K N -0.489 120.040 120.400 0.216 0.000 2.435 115 K HA 0.478 4.799 4.320 0.001 0.000 0.251 115 K C -0.017 176.624 176.600 0.067 0.000 0.954 115 K CA -0.909 55.448 56.287 0.115 0.000 0.820 115 K CB 0.952 33.500 32.500 0.080 0.000 1.292 115 K HN -0.195 nan 8.250 nan 0.000 0.436 116 M N 0.520 120.114 119.600 -0.010 0.000 2.509 116 M HA 0.113 4.593 4.480 0.001 0.000 0.250 116 M C -0.355 175.801 176.300 -0.240 0.000 1.132 116 M CA 0.369 55.608 55.300 -0.102 0.000 1.080 116 M CB -0.739 31.826 32.600 -0.057 0.000 1.408 116 M HN 0.541 nan 8.290 nan 0.000 0.484 117 N N 1.645 120.227 118.700 -0.198 0.000 2.457 117 N HA 0.482 5.222 4.740 0.001 0.000 0.250 117 N C -0.934 174.400 175.510 -0.293 0.000 0.982 117 N CA -0.033 52.865 53.050 -0.253 0.000 0.941 117 N CB 1.989 40.385 38.487 -0.152 0.000 1.120 117 N HN 0.183 nan 8.380 nan 0.000 0.505 118 L N 0.940 121.901 121.223 -0.437 0.000 2.333 118 L HA 0.573 4.913 4.340 0.001 0.000 0.269 118 L C 0.718 177.435 176.870 -0.255 0.000 1.010 118 L CA -0.866 53.724 54.840 -0.415 0.000 0.818 118 L CB 2.025 43.726 42.059 -0.597 0.000 1.306 118 L HN 0.425 nan 8.230 nan 0.000 0.430 119 T N -1.660 112.764 114.554 -0.217 0.000 2.912 119 T HA 0.704 5.055 4.350 0.001 0.000 0.288 119 T C -0.889 173.732 174.700 -0.132 0.000 1.030 119 T CA -0.637 61.359 62.100 -0.175 0.000 1.020 119 T CB 1.759 70.535 68.868 -0.153 0.000 1.056 119 T HN 0.524 nan 8.240 nan 0.000 0.480 120 Y N -0.473 119.661 120.300 -0.276 0.000 2.588 120 Y HA 0.828 5.378 4.550 0.001 0.000 0.343 120 Y C -0.806 174.988 175.900 -0.177 0.000 1.065 120 Y CA -1.527 56.412 58.100 -0.269 0.000 1.038 120 Y CB 1.813 39.984 38.460 -0.482 0.000 1.297 120 Y HN 0.999 nan 8.280 nan 0.000 0.467 121 R N 3.336 123.859 120.500 0.039 0.000 2.564 121 R HA 0.585 4.925 4.340 0.001 0.000 0.284 121 R C -2.034 174.287 176.300 0.035 0.000 1.031 121 R CA -0.736 55.341 56.100 -0.038 0.000 0.904 121 R CB 1.511 31.790 30.300 -0.036 0.000 1.199 121 R HN 0.960 nan 8.270 nan 0.000 0.443 122 I N 5.783 126.364 120.570 0.019 0.000 2.281 122 I HA 0.085 4.256 4.170 0.001 0.000 0.293 122 I C 1.272 177.391 176.117 0.003 0.000 1.085 122 I CA -0.404 60.869 61.300 -0.044 0.000 1.257 122 I CB 1.561 39.526 38.000 -0.058 0.000 1.430 122 I HN 0.526 nan 8.210 nan 0.000 0.489 123 V N 5.648 125.576 119.914 0.022 0.000 2.358 123 V HA -0.160 3.961 4.120 0.001 0.000 0.246 123 V C 0.635 176.819 176.094 0.150 0.000 1.047 123 V CA 1.535 63.888 62.300 0.088 0.000 1.035 123 V CB -0.953 30.919 31.823 0.082 0.000 0.658 123 V HN 0.982 nan 8.190 nan 0.000 0.452 124 N N -2.298 116.486 118.700 0.141 0.000 2.972 124 N HA 0.407 5.147 4.740 0.001 0.000 0.262 124 N C -1.564 174.042 175.510 0.160 0.000 1.478 124 N CA -0.889 52.313 53.050 0.254 0.000 0.841 124 N CB 1.106 39.730 38.487 0.229 0.000 1.512 124 N HN 0.023 nan 8.380 nan 0.000 0.548 125 Y N -1.421 118.898 120.300 0.031 0.000 2.499 125 Y HA 0.581 5.132 4.550 0.001 0.000 0.347 125 Y C 0.656 176.194 175.900 -0.605 0.000 0.987 125 Y CA -0.902 57.023 58.100 -0.291 0.000 1.044 125 Y CB 2.136 40.346 38.460 -0.417 0.000 1.245 125 Y HN 0.642 nan 8.280 nan 0.000 0.461 126 T N 2.626 116.552 114.554 -1.047 0.000 2.899 126 T HA 0.184 4.534 4.350 0.001 0.000 0.295 126 T C -1.791 172.709 174.700 -0.334 0.000 1.033 126 T CA -1.521 60.099 62.100 -0.801 0.000 1.084 126 T CB 0.719 69.008 68.868 -0.965 0.000 0.979 126 T HN 0.445 nan 8.240 nan 0.000 0.532 127 P HA 0.061 nan 4.420 nan 0.000 0.225 127 P C 0.750 178.002 177.300 -0.080 0.000 1.156 127 P CA 0.501 63.542 63.100 -0.099 0.000 0.787 127 P CB 0.191 31.860 31.700 -0.050 0.000 0.802 128 D N -1.263 119.096 120.400 -0.070 0.000 2.312 128 D HA 0.025 4.665 4.640 0.001 0.000 0.211 128 D C 0.919 177.194 176.300 -0.042 0.000 0.964 128 D CA 1.083 55.063 54.000 -0.034 0.000 0.877 128 D CB 0.019 40.831 40.800 0.020 0.000 0.924 128 D HN 0.265 nan 8.370 nan 0.000 0.515 129 M N -0.800 118.753 119.600 -0.078 0.000 2.658 129 M HA 0.212 4.693 4.480 0.001 0.000 0.295 129 M C 0.078 176.331 176.300 -0.078 0.000 1.248 129 M CA -0.776 54.483 55.300 -0.067 0.000 0.843 129 M CB 2.550 35.105 32.600 -0.073 0.000 1.749 129 M HN -0.269 nan 8.290 nan 0.000 0.464 130 T N -3.201 111.329 114.554 -0.040 0.000 2.828 130 T HA 0.240 4.590 4.350 0.001 0.000 0.290 130 T C 0.954 175.649 174.700 -0.009 0.000 1.019 130 T CA -0.328 61.764 62.100 -0.014 0.000 1.031 130 T CB 0.525 69.406 68.868 0.021 0.000 1.001 130 T HN 0.620 nan 8.240 nan 0.000 0.531 131 H N 0.414 119.436 119.070 -0.081 0.000 2.352 131 H HA -0.106 4.451 4.556 0.001 0.000 0.299 131 H C 2.569 177.938 175.328 0.068 0.000 1.097 131 H CA 1.959 57.930 56.048 -0.128 0.000 1.311 131 H CB -0.280 29.261 29.762 -0.368 0.000 1.377 131 H HN 0.737 nan 8.280 nan 0.000 0.504 132 S N 0.386 116.176 115.700 0.151 0.000 2.359 132 S HA -0.163 4.307 4.470 0.001 0.000 0.224 132 S C 1.979 176.631 174.600 0.087 0.000 1.035 132 S CA 1.407 59.675 58.200 0.113 0.000 1.018 132 S CB -0.025 63.215 63.200 0.066 0.000 0.876 132 S HN 0.478 nan 8.310 nan 0.000 0.448 133 E N -0.011 120.217 120.200 0.047 0.000 2.077 133 E HA -0.093 4.257 4.350 0.001 0.000 0.193 133 E C 2.179 178.758 176.600 -0.035 0.000 0.989 133 E CA 1.406 57.806 56.400 -0.001 0.000 0.800 133 E CB -0.226 29.460 29.700 -0.024 0.000 0.746 133 E HN 0.380 nan 8.360 nan 0.000 0.452 134 V N 1.592 121.504 119.914 -0.003 0.000 2.295 134 V HA -0.268 3.853 4.120 0.001 0.000 0.246 134 V C 2.036 178.114 176.094 -0.026 0.000 1.049 134 V CA 1.980 64.220 62.300 -0.101 0.000 1.024 134 V CB -0.485 31.387 31.823 0.082 0.000 0.648 134 V HN 0.236 nan 8.190 nan 0.000 0.447 135 E N -0.012 120.324 120.200 0.227 0.000 2.085 135 E HA -0.247 4.103 4.350 0.001 0.000 0.194 135 E C 2.287 179.010 176.600 0.205 0.000 0.994 135 E CA 1.362 57.944 56.400 0.302 0.000 0.801 135 E CB -0.178 29.714 29.700 0.319 0.000 0.743 135 E HN 0.568 nan 8.360 nan 0.000 0.453 136 K N 0.368 120.832 120.400 0.107 0.000 2.148 136 K HA -0.061 4.259 4.320 0.001 0.000 0.204 136 K C 2.157 178.767 176.600 0.016 0.000 1.050 136 K CA 0.917 57.242 56.287 0.065 0.000 0.942 136 K CB -0.056 32.458 32.500 0.023 0.000 0.724 136 K HN 0.054 nan 8.250 nan 0.000 0.446 137 A N 0.989 123.765 122.820 -0.074 0.000 1.877 137 A HA -0.135 4.186 4.320 0.001 0.000 0.216 137 A C 1.856 179.409 177.584 -0.051 0.000 1.186 137 A CA 1.279 53.238 52.037 -0.131 0.000 0.620 137 A CB -0.607 18.193 19.000 -0.333 0.000 0.822 137 A HN 0.153 nan 8.150 nan 0.000 0.443 138 F N 0.139 120.105 119.950 0.027 0.000 2.186 138 F HA -0.035 4.492 4.527 0.000 0.000 0.299 138 F C 2.202 178.059 175.800 0.096 0.000 1.090 138 F CA 1.376 59.385 58.000 0.015 0.000 1.307 138 F CB -0.462 38.564 39.000 0.043 0.000 1.019 138 F HN 0.230 nan 8.300 nan 0.000 0.489 139 K N 0.847 121.451 120.400 0.340 0.000 2.057 139 K HA -0.225 4.095 4.320 0.001 0.000 0.207 139 K C 2.282 179.021 176.600 0.232 0.000 1.049 139 K CA 1.521 58.000 56.287 0.319 0.000 0.931 139 K CB -0.147 32.513 32.500 0.267 0.000 0.714 139 K HN 0.136 nan 8.250 nan 0.000 0.440 140 K N 0.052 120.539 120.400 0.144 0.000 2.057 140 K HA -0.115 4.206 4.320 0.001 0.000 0.207 140 K C 1.949 178.669 176.600 0.201 0.000 1.049 140 K CA 1.183 57.504 56.287 0.057 0.000 0.931 140 K CB -0.160 32.219 32.500 -0.202 0.000 0.714 140 K HN 0.229 nan 8.250 nan 0.000 0.440 141 A N 0.498 123.492 122.820 0.291 0.000 1.902 141 A HA -0.120 4.200 4.320 0.001 0.000 0.217 141 A C 1.853 179.467 177.584 0.050 0.000 1.181 141 A CA 1.220 53.332 52.037 0.125 0.000 0.623 141 A CB -0.694 18.249 19.000 -0.095 0.000 0.818 141 A HN 0.340 nan 8.150 nan 0.000 0.443 142 F N 0.030 120.036 119.950 0.093 0.000 2.234 142 F HA -0.036 4.491 4.527 0.000 0.000 0.299 142 F C 2.181 178.003 175.800 0.037 0.000 1.087 142 F CA 1.570 59.448 58.000 -0.204 0.000 1.340 142 F CB -0.213 38.401 39.000 -0.645 0.000 1.031 142 F HN 0.208 nan 8.300 nan 0.000 0.500 143 K N 0.427 120.982 120.400 0.258 0.000 2.209 143 K HA -0.125 4.195 4.320 0.001 0.000 0.204 143 K C 1.956 178.645 176.600 0.148 0.000 1.048 143 K CA 0.974 57.393 56.287 0.220 0.000 0.940 143 K CB -0.166 32.428 32.500 0.157 0.000 0.729 143 K HN 0.107 nan 8.250 nan 0.000 0.451 144 V N 0.240 120.169 119.914 0.024 0.000 2.332 144 V HA -0.255 3.866 4.120 0.001 0.000 0.248 144 V C 1.637 177.609 176.094 -0.204 0.000 1.055 144 V CA 2.077 64.271 62.300 -0.176 0.000 1.038 144 V CB -0.503 30.997 31.823 -0.540 0.000 0.651 144 V HN 0.483 nan 8.190 nan 0.000 0.450 145 W N 0.045 121.480 121.300 0.226 0.000 2.539 145 W HA -0.038 4.622 4.660 0.000 0.000 0.281 145 W C 2.811 179.484 176.519 0.258 0.000 1.220 145 W CA 0.830 58.322 57.345 0.245 0.000 1.332 145 W CB -0.563 29.057 29.460 0.266 0.000 1.095 145 W HN 0.273 nan 8.180 nan 0.000 0.571 146 S N -0.395 115.617 115.700 0.521 0.000 2.428 146 S HA -0.163 4.307 4.470 0.001 0.000 0.230 146 S C 1.262 175.992 174.600 0.218 0.000 1.014 146 S CA 1.395 59.800 58.200 0.343 0.000 0.957 146 S CB -0.461 62.959 63.200 0.367 0.000 0.784 146 S HN 0.067 nan 8.310 nan 0.000 0.499 147 D N 1.546 122.068 120.400 0.204 0.000 2.264 147 D HA -0.016 4.624 4.640 0.001 0.000 0.208 147 D C 1.580 177.962 176.300 0.138 0.000 0.966 147 D CA 1.218 55.305 54.000 0.145 0.000 0.864 147 D CB 0.138 41.011 40.800 0.121 0.000 0.933 147 D HN 0.581 nan 8.370 nan 0.000 0.499 148 V N -2.765 117.255 119.914 0.177 0.000 3.159 148 V HA 0.384 4.504 4.120 0.001 0.000 0.333 148 V C 0.298 176.509 176.094 0.194 0.000 1.424 148 V CA 0.161 62.565 62.300 0.174 0.000 1.125 148 V CB 0.061 31.995 31.823 0.186 0.000 1.075 148 V HN 0.053 nan 8.190 nan 0.000 0.482 149 T N -3.875 110.789 114.554 0.183 0.000 2.754 149 T HA 0.611 4.961 4.350 0.001 0.000 0.296 149 T C -2.911 171.846 174.700 0.096 0.000 1.205 149 T CA -1.051 61.147 62.100 0.164 0.000 1.009 149 T CB 1.549 70.526 68.868 0.183 0.000 1.368 149 T HN -0.053 nan 8.240 nan 0.000 0.509 150 P HA 0.320 nan 4.420 nan 0.000 0.249 150 P C 0.101 177.364 177.300 -0.063 0.000 1.229 150 P CA -0.102 63.012 63.100 0.023 0.000 0.788 150 P CB -0.094 31.636 31.700 0.049 0.000 1.072 151 L N 0.345 121.488 121.223 -0.133 0.000 2.485 151 L HA 0.033 4.374 4.340 0.001 0.000 0.275 151 L C 0.457 177.092 176.870 -0.391 0.000 1.207 151 L CA 0.663 55.289 54.840 -0.356 0.000 0.855 151 L CB -0.115 41.655 42.059 -0.482 0.000 1.114 151 L HN 0.020 nan 8.230 nan 0.000 0.485 152 N N 2.110 120.462 118.700 -0.581 0.000 2.258 152 N HA 0.601 5.341 4.740 0.001 0.000 0.299 152 N C -1.519 173.565 175.510 -0.710 0.000 1.047 152 N CA -0.606 52.186 53.050 -0.429 0.000 0.814 152 N CB 1.861 40.215 38.487 -0.221 0.000 1.413 152 N HN 0.214 nan 8.380 nan 0.000 0.478 153 F N 0.454 120.336 119.950 -0.114 0.000 2.507 153 F HA 0.498 5.025 4.527 0.000 0.000 0.325 153 F C 0.274 176.000 175.800 -0.124 0.000 1.116 153 F CA -0.728 57.152 58.000 -0.200 0.000 0.930 153 F CB 2.129 40.909 39.000 -0.366 0.000 1.146 153 F HN 0.265 nan 8.300 nan 0.000 0.447 154 T N 0.206 114.743 114.554 -0.030 0.000 2.848 154 T HA 0.499 4.850 4.350 0.001 0.000 0.285 154 T C -0.686 173.757 174.700 -0.428 0.000 0.995 154 T CA -1.020 60.998 62.100 -0.138 0.000 0.970 154 T CB 1.836 70.632 68.868 -0.120 0.000 0.976 154 T HN 0.714 nan 8.240 nan 0.000 0.441 155 R N 3.057 123.209 120.500 -0.579 0.000 2.340 155 R HA 0.575 4.915 4.340 0.001 0.000 0.300 155 R C -0.856 175.159 176.300 -0.475 0.000 1.069 155 R CA -0.656 54.869 56.100 -0.958 0.000 0.984 155 R CB 0.391 30.195 30.300 -0.826 0.000 1.003 155 R HN 0.702 nan 8.270 nan 0.000 0.459 156 L N 4.075 125.029 121.223 -0.449 0.000 2.334 156 L HA 0.341 4.682 4.340 0.001 0.000 0.276 156 L C 0.110 176.864 176.870 -0.193 0.000 1.014 156 L CA -0.859 53.878 54.840 -0.171 0.000 0.815 156 L CB 1.921 43.908 42.059 -0.120 0.000 1.268 156 L HN 0.803 nan 8.230 nan 0.000 0.428 157 H N -0.389 118.650 119.070 -0.051 0.000 2.551 157 H HA 0.146 4.702 4.556 0.001 0.000 0.271 157 H C -0.904 174.437 175.328 0.022 0.000 0.984 157 H CA -0.249 55.800 56.048 0.003 0.000 1.164 157 H CB 0.105 29.875 29.762 0.015 0.000 1.437 157 H HN 0.703 nan 8.280 nan 0.000 0.550 158 D N -2.780 117.681 120.400 0.102 0.000 2.710 158 D HA 0.467 5.108 4.640 0.001 0.000 0.276 158 D C 0.362 176.688 176.300 0.043 0.000 1.267 158 D CA -0.432 53.612 54.000 0.073 0.000 0.772 158 D CB 0.796 41.641 40.800 0.075 0.000 1.299 158 D HN 0.187 nan 8.370 nan 0.000 0.421 159 G N -0.838 107.987 108.800 0.040 0.000 2.725 159 G HA2 0.089 4.050 3.960 0.001 0.000 0.220 159 G HA3 0.089 4.050 3.960 0.001 0.000 0.220 159 G C -1.110 173.808 174.900 0.030 0.000 1.357 159 G CA -0.359 44.759 45.100 0.031 0.000 0.866 159 G HN 1.026 nan 8.290 nan 0.000 0.548 160 I N 1.555 122.141 120.570 0.028 0.000 2.331 160 I HA 0.724 4.894 4.170 0.001 0.000 0.292 160 I C 0.796 176.925 176.117 0.020 0.000 0.998 160 I CA 0.368 61.689 61.300 0.035 0.000 1.267 160 I CB 0.856 38.881 38.000 0.042 0.000 1.386 160 I HN 1.440 nan 8.210 nan 0.000 0.476 161 A N 5.284 128.115 122.820 0.018 0.000 2.299 161 A HA 0.437 4.757 4.320 0.001 0.000 0.332 161 A C 0.769 178.362 177.584 0.016 0.000 1.131 161 A CA -0.528 51.502 52.037 -0.011 0.000 0.844 161 A CB 0.472 19.445 19.000 -0.045 0.000 1.251 161 A HN 0.751 nan 8.150 nan 0.000 0.486 162 D N -0.070 120.312 120.400 -0.030 0.000 2.149 162 D HA -0.078 4.562 4.640 0.001 0.000 0.198 162 D C 0.173 176.497 176.300 0.040 0.000 0.990 162 D CA 1.780 55.768 54.000 -0.019 0.000 0.839 162 D CB 0.031 40.638 40.800 -0.321 0.000 0.948 162 D HN 0.471 nan 8.370 nan 0.000 0.460 163 I N 1.730 122.294 120.570 -0.011 0.000 2.437 163 I HA 0.110 4.280 4.170 0.001 0.000 0.279 163 I C -0.269 175.894 176.117 0.076 0.000 1.028 163 I CA -0.424 60.907 61.300 0.052 0.000 1.142 163 I CB 1.309 39.300 38.000 -0.015 0.000 1.266 163 I HN -0.296 nan 8.210 nan 0.000 0.461 164 M N 6.882 126.543 119.600 0.101 0.000 2.146 164 M HA 0.454 4.934 4.480 0.001 0.000 0.357 164 M C -0.335 176.030 176.300 0.109 0.000 1.261 164 M CA -0.123 55.237 55.300 0.100 0.000 1.106 164 M CB 1.026 33.700 32.600 0.123 0.000 1.612 164 M HN 0.385 nan 8.290 nan 0.000 0.470 165 I N 2.962 123.560 120.570 0.046 0.000 2.378 165 I HA 0.448 4.618 4.170 0.001 0.000 0.291 165 I C 0.045 176.137 176.117 -0.041 0.000 0.992 165 I CA -0.250 61.032 61.300 -0.030 0.000 1.154 165 I CB 1.697 39.500 38.000 -0.329 0.000 1.315 165 I HN 0.770 nan 8.210 nan 0.000 0.448 166 S N 4.772 120.466 115.700 -0.010 0.000 2.570 166 S HA 0.676 5.146 4.470 0.001 0.000 0.270 166 S C -1.136 173.382 174.600 -0.136 0.000 1.149 166 S CA -0.864 57.320 58.200 -0.026 0.000 0.837 166 S CB 1.509 64.720 63.200 0.018 0.000 1.124 166 S HN 0.262 nan 8.310 nan 0.000 0.465 167 F N 0.601 120.573 119.950 0.036 0.000 2.443 167 F HA 0.854 5.381 4.527 0.001 0.000 0.335 167 F C 1.022 176.823 175.800 0.003 0.000 1.104 167 F CA 0.165 58.182 58.000 0.029 0.000 1.013 167 F CB 2.249 41.244 39.000 -0.009 0.000 1.136 167 F HN 1.120 nan 8.300 nan 0.000 0.470 168 G N 2.116 111.000 108.800 0.141 0.000 2.649 168 G HA2 0.714 4.674 3.960 0.001 0.000 0.290 168 G HA3 0.714 4.674 3.960 0.001 0.000 0.290 168 G C -1.777 173.202 174.900 0.133 0.000 1.426 168 G CA -0.864 44.286 45.100 0.082 0.000 0.794 168 G HN 0.776 nan 8.290 nan 0.000 0.483 169 I N -3.103 117.573 120.570 0.177 0.000 2.934 169 I HA 0.709 4.879 4.170 0.001 0.000 0.306 169 I C 0.335 176.624 176.117 0.287 0.000 1.110 169 I CA -1.109 60.330 61.300 0.231 0.000 1.019 169 I CB 2.314 40.401 38.000 0.145 0.000 1.227 169 I HN 0.574 nan 8.210 nan 0.000 0.434 170 K N 1.414 121.994 120.400 0.301 0.000 2.004 170 K HA -0.296 4.025 4.320 0.001 0.000 0.116 170 K C 0.122 176.881 176.600 0.265 0.000 1.340 170 K CA 1.639 58.071 56.287 0.241 0.000 0.509 170 K CB -1.200 31.387 32.500 0.145 0.000 0.538 170 K HN 0.997 nan 8.250 nan 0.000 0.955 171 E N 3.235 123.505 120.200 0.116 0.000 2.217 171 E HA 0.031 4.381 4.350 0.001 0.000 0.279 171 E C 0.554 177.139 176.600 -0.024 0.000 1.068 171 E CA 0.243 56.620 56.400 -0.037 0.000 0.882 171 E CB 0.099 29.735 29.700 -0.106 0.000 1.039 171 E HN 0.530 nan 8.360 nan 0.000 0.418 172 H N 3.339 122.339 119.070 -0.116 0.000 2.662 172 H HA 0.371 4.927 4.556 0.000 0.000 0.268 172 H C 0.764 176.007 175.328 -0.141 0.000 1.152 172 H CA -0.014 55.972 56.048 -0.103 0.000 1.072 172 H CB 0.506 30.223 29.762 -0.075 0.000 1.660 172 H HN 0.643 nan 8.280 nan 0.000 0.584 173 G N 2.215 110.777 108.800 -0.396 0.000 2.205 173 G HA2 -0.252 3.708 3.960 0.001 0.000 0.180 173 G HA3 -0.252 3.708 3.960 0.001 0.000 0.180 173 G C 0.117 174.893 174.900 -0.207 0.000 1.004 173 G CA 0.209 45.147 45.100 -0.270 0.000 0.670 173 G HN 0.535 nan 8.290 nan 0.000 0.496 174 D N -1.215 118.994 120.400 -0.319 0.000 2.538 174 D HA 0.327 4.967 4.640 0.001 0.000 0.241 174 D C 0.961 177.216 176.300 -0.076 0.000 1.297 174 D CA -0.626 53.388 54.000 0.023 0.000 0.804 174 D CB -0.702 40.278 40.800 0.301 0.000 1.122 174 D HN 0.556 nan 8.370 nan 0.000 0.519 175 F N -0.182 119.632 119.950 -0.226 0.000 3.057 175 F HA -0.272 4.255 4.527 0.001 0.000 0.287 175 F C -0.693 174.855 175.800 -0.419 0.000 0.834 175 F CA 0.419 58.239 58.000 -0.299 0.000 1.147 175 F CB -2.091 36.734 39.000 -0.292 0.000 1.245 175 F HN 0.098 nan 8.300 nan 0.000 0.509 176 Y N 0.356 120.594 120.300 -0.102 0.000 2.562 176 Y HA 0.327 4.878 4.550 0.000 0.000 0.363 176 Y C -1.976 173.855 175.900 -0.116 0.000 0.991 176 Y CA -3.084 54.946 58.100 -0.117 0.000 1.121 176 Y CB 0.030 38.316 38.460 -0.290 0.000 1.159 176 Y HN -0.134 nan 8.280 nan 0.000 0.651 177 P HA -0.044 nan 4.420 nan 0.000 0.266 177 P C -0.174 177.197 177.300 0.119 0.000 1.195 177 P CA 0.316 63.442 63.100 0.043 0.000 0.768 177 P CB 1.012 32.746 31.700 0.058 0.000 0.838 178 F N 1.771 121.887 119.950 0.277 0.000 2.368 178 F HA 0.136 4.664 4.527 0.000 0.000 0.308 178 F C 1.577 177.435 175.800 0.096 0.000 1.198 178 F CA 0.065 58.148 58.000 0.140 0.000 1.130 178 F CB 0.088 39.112 39.000 0.041 0.000 1.300 178 F HN 0.320 nan 8.300 nan 0.000 0.537 179 D N -0.992 119.582 120.400 0.291 0.000 2.696 179 D HA 0.387 5.027 4.640 0.001 0.000 0.269 179 D C 0.644 177.000 176.300 0.093 0.000 1.319 179 D CA 0.165 54.258 54.000 0.155 0.000 0.826 179 D CB -0.032 40.840 40.800 0.120 0.000 1.086 179 D HN 0.760 nan 8.370 nan 0.000 0.481 180 G N 0.936 109.789 108.800 0.088 0.000 2.693 180 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 180 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 180 G C -2.634 172.261 174.900 -0.008 0.000 1.354 180 G CA -0.913 44.210 45.100 0.039 0.000 0.873 180 G HN 0.258 nan 8.290 nan 0.000 0.562 181 P HA 0.396 nan 4.420 nan 0.000 0.265 181 P C 0.515 177.787 177.300 -0.047 0.000 1.193 181 P CA 1.680 64.749 63.100 -0.052 0.000 0.765 181 P CB 1.107 32.782 31.700 -0.042 0.000 0.823 182 S N 1.774 117.430 115.700 -0.072 0.000 3.859 182 S HA 0.055 4.526 4.470 0.001 0.000 0.678 182 S C 0.762 175.325 174.600 -0.062 0.000 1.658 182 S CA 1.401 59.569 58.200 -0.053 0.000 1.761 182 S CB -1.451 61.741 63.200 -0.013 0.000 0.350 182 S HN 1.226 nan 8.310 nan 0.000 1.312 183 G N 1.251 110.022 108.800 -0.049 0.000 2.527 183 G HA2 -0.226 3.734 3.960 0.001 0.000 0.262 183 G HA3 -0.226 3.734 3.960 0.001 0.000 0.262 183 G C -0.065 174.799 174.900 -0.059 0.000 1.153 183 G CA -0.097 44.986 45.100 -0.028 0.000 0.954 183 G HN 1.620 nan 8.290 nan 0.000 0.552 184 L N 1.658 122.878 121.223 -0.005 0.000 2.490 184 L HA 0.313 4.653 4.340 0.001 0.000 0.274 184 L C 1.724 178.506 176.870 -0.146 0.000 1.201 184 L CA -0.110 54.740 54.840 0.017 0.000 0.869 184 L CB 0.459 42.646 42.059 0.214 0.000 1.123 184 L HN 0.503 nan 8.230 nan 0.000 0.484 185 L N 2.927 124.030 121.223 -0.201 0.000 2.500 185 L HA 0.464 4.805 4.340 0.001 0.000 0.219 185 L C 0.653 177.360 176.870 -0.272 0.000 1.057 185 L CA 0.284 54.930 54.840 -0.323 0.000 0.854 185 L CB 0.176 41.995 42.059 -0.400 0.000 1.078 185 L HN 0.825 nan 8.230 nan 0.000 0.480 186 A N -0.734 121.957 122.820 -0.214 0.000 2.452 186 A HA 0.549 4.870 4.320 0.001 0.000 0.294 186 A C -1.640 175.890 177.584 -0.089 0.000 1.010 186 A CA -0.599 51.254 52.037 -0.307 0.000 0.613 186 A CB 0.736 19.382 19.000 -0.589 0.000 1.363 186 A HN 0.326 nan 8.150 nan 0.000 0.463 187 H N -1.279 117.743 119.070 -0.081 0.000 3.042 187 H HA 0.846 5.403 4.556 0.001 0.000 0.346 187 H C -0.759 174.379 175.328 -0.315 0.000 1.294 187 H CA -0.597 55.337 56.048 -0.191 0.000 1.141 187 H CB 1.570 31.181 29.762 -0.251 0.000 1.872 187 H HN 1.792 nan 8.280 nan 0.000 0.541 188 A N 1.817 124.558 122.820 -0.132 0.000 2.475 188 A HA 0.596 4.916 4.320 0.001 0.000 0.301 188 A C -1.725 175.710 177.584 -0.247 0.000 1.059 188 A CA -0.750 51.222 52.037 -0.108 0.000 0.710 188 A CB 1.432 20.465 19.000 0.056 0.000 1.288 188 A HN 0.406 nan 8.150 nan 0.000 0.408 189 F N 2.351 122.215 119.950 -0.143 0.000 2.384 189 F HA 0.466 4.993 4.527 0.000 0.000 0.338 189 F C -1.549 174.224 175.800 -0.045 0.000 1.103 189 F CA -1.976 55.946 58.000 -0.130 0.000 1.157 189 F CB 0.971 39.925 39.000 -0.077 0.000 1.167 189 F HN 0.342 nan 8.300 nan 0.000 0.529 190 P HA 0.085 nan 4.420 nan 0.000 0.271 190 P C -2.684 174.611 177.300 -0.009 0.000 1.233 190 P CA -1.261 61.852 63.100 0.022 0.000 0.789 190 P CB -0.113 31.556 31.700 -0.051 0.000 0.951 191 P HA 0.170 nan 4.420 nan 0.000 0.264 191 P C 0.398 177.371 177.300 -0.545 0.000 1.179 191 P CA 1.310 64.029 63.100 -0.634 0.000 0.763 191 P CB -0.178 31.002 31.700 -0.868 0.000 0.806 192 G N 2.094 110.461 108.800 -0.722 0.000 2.368 192 G HA2 0.244 4.204 3.960 0.001 0.000 0.302 192 G HA3 0.244 4.204 3.960 0.001 0.000 0.302 192 G C -3.317 171.483 174.900 -0.166 0.000 1.329 192 G CA -0.833 44.055 45.100 -0.352 0.000 0.935 192 G HN 0.388 nan 8.290 nan 0.000 0.590 193 P HA 0.285 nan 4.420 nan 0.000 0.279 193 P C 0.799 178.091 177.300 -0.013 0.000 1.276 193 P CA 0.287 63.386 63.100 -0.002 0.000 0.801 193 P CB 0.817 32.507 31.700 -0.016 0.000 1.127 194 N N -1.607 117.085 118.700 -0.013 0.000 1.293 194 N HA -0.314 4.426 4.740 0.001 0.000 0.140 194 N C 1.092 176.599 175.510 -0.004 0.000 0.753 194 N CA 1.452 54.457 53.050 -0.074 0.000 0.979 194 N CB -1.600 36.763 38.487 -0.206 0.000 1.228 194 N HN 0.425 nan 8.380 nan 0.000 0.509 195 Y N 1.563 121.711 120.300 -0.253 0.000 2.497 195 Y HA 0.120 4.671 4.550 0.000 0.000 0.292 195 Y C 1.868 177.490 175.900 -0.463 0.000 1.137 195 Y CA 0.882 58.648 58.100 -0.556 0.000 1.285 195 Y CB -0.933 36.823 38.460 -1.173 0.000 0.991 195 Y HN 0.410 nan 8.280 nan 0.000 0.556 196 G N -0.177 108.605 108.800 -0.030 0.000 2.178 196 G HA2 0.299 4.259 3.960 0.001 0.000 0.244 196 G HA3 0.299 4.259 3.960 0.001 0.000 0.244 196 G C 1.216 176.261 174.900 0.241 0.000 1.213 196 G CA 0.593 45.748 45.100 0.091 0.000 0.912 196 G HN 0.658 nan 8.290 nan 0.000 0.474 197 G N 2.396 111.397 108.800 0.334 0.000 2.299 197 G HA2 -0.277 3.683 3.960 0.001 0.000 0.237 197 G HA3 -0.277 3.683 3.960 0.001 0.000 0.237 197 G C 0.346 175.431 174.900 0.308 0.000 1.027 197 G CA 0.378 45.758 45.100 0.468 0.000 0.619 197 G HN 0.825 nan 8.290 nan 0.000 0.513 198 D N 1.406 121.940 120.400 0.223 0.000 2.449 198 D HA 0.542 5.182 4.640 0.001 0.000 0.236 198 D C 0.556 176.924 176.300 0.113 0.000 1.149 198 D CA 1.268 55.346 54.000 0.131 0.000 0.878 198 D CB 1.187 41.974 40.800 -0.021 0.000 1.198 198 D HN 0.966 nan 8.370 nan 0.000 0.446 199 A N 2.542 125.412 122.820 0.083 0.000 2.343 199 A HA 0.496 4.816 4.320 0.001 0.000 0.308 199 A C -1.007 176.575 177.584 -0.002 0.000 1.092 199 A CA -0.639 51.391 52.037 -0.011 0.000 0.751 199 A CB 0.726 19.818 19.000 0.154 0.000 1.203 199 A HN 0.677 nan 8.150 nan 0.000 0.452 200 H N 0.871 119.806 119.070 -0.226 0.000 2.489 200 H HA 0.550 5.106 4.556 0.001 0.000 0.343 200 H C -1.548 173.442 175.328 -0.563 0.000 1.086 200 H CA -0.474 55.444 56.048 -0.218 0.000 1.198 200 H CB 1.840 31.603 29.762 0.002 0.000 1.490 200 H HN 0.590 nan 8.280 nan 0.000 0.504 201 F N 1.086 120.876 119.950 -0.266 0.000 2.482 201 F HA 0.092 4.620 4.527 0.001 0.000 0.331 201 F C 0.377 175.925 175.800 -0.419 0.000 1.115 201 F CA -0.956 56.760 58.000 -0.474 0.000 0.955 201 F CB 1.330 39.762 39.000 -0.947 0.000 1.136 201 F HN 0.515 nan 8.300 nan 0.000 0.452 202 D N 2.551 122.584 120.400 -0.612 0.000 2.346 202 D HA -0.032 4.609 4.640 0.001 0.000 0.260 202 D C 0.409 176.776 176.300 0.110 0.000 1.252 202 D CA 0.366 53.914 54.000 -0.754 0.000 0.895 202 D CB 0.525 40.669 40.800 -1.094 0.000 1.097 202 D HN 0.448 nan 8.370 nan 0.000 0.489 203 D N 2.474 122.982 120.400 0.181 0.000 2.324 203 D HA -0.040 4.600 4.640 0.001 0.000 0.235 203 D C 0.231 176.613 176.300 0.136 0.000 1.095 203 D CA 0.104 54.287 54.000 0.306 0.000 0.871 203 D CB 0.327 41.274 40.800 0.245 0.000 0.906 203 D HN 0.382 nan 8.370 nan 0.000 0.522 204 D N -0.086 120.336 120.400 0.037 0.000 2.349 204 D HA 0.016 4.656 4.640 0.001 0.000 0.214 204 D C 0.255 176.498 176.300 -0.095 0.000 1.063 204 D CA 0.228 54.219 54.000 -0.015 0.000 0.847 204 D CB 0.648 41.443 40.800 -0.008 0.000 0.933 204 D HN 0.162 nan 8.370 nan 0.000 0.513 205 E N 0.021 120.118 120.200 -0.172 0.000 2.227 205 E HA 0.292 4.642 4.350 0.001 0.000 0.268 205 E C -0.166 176.128 176.600 -0.510 0.000 0.990 205 E CA -0.273 55.879 56.400 -0.415 0.000 0.856 205 E CB 1.310 30.529 29.700 -0.802 0.000 1.159 205 E HN -0.200 nan 8.360 nan 0.000 0.401 206 T N 1.897 116.171 114.554 -0.468 0.000 2.733 206 T HA 0.304 4.654 4.350 0.001 0.000 0.294 206 T C -0.532 173.889 174.700 -0.465 0.000 0.956 206 T CA -0.403 61.491 62.100 -0.344 0.000 0.987 206 T CB 0.037 68.779 68.868 -0.210 0.000 0.920 206 T HN 0.186 nan 8.240 nan 0.000 0.470 207 W N 1.791 123.071 121.300 -0.033 0.000 2.512 207 W HA 0.632 5.292 4.660 0.000 0.000 0.335 207 W C 0.707 177.176 176.519 -0.084 0.000 1.088 207 W CA -0.498 56.819 57.345 -0.046 0.000 1.236 207 W CB 1.553 30.981 29.460 -0.053 0.000 1.307 207 W HN 0.487 nan 8.180 nan 0.000 0.567 208 T N -0.061 114.590 114.554 0.163 0.000 2.762 208 T HA 0.396 4.746 4.350 0.001 0.000 0.301 208 T C 0.050 174.764 174.700 0.024 0.000 1.299 208 T CA -0.414 61.711 62.100 0.042 0.000 1.005 208 T CB 1.610 70.462 68.868 -0.027 0.000 1.377 208 T HN 0.277 nan 8.240 nan 0.000 0.504 209 S N -0.084 115.611 115.700 -0.008 0.000 2.818 209 S HA 0.197 4.668 4.470 0.001 0.000 0.251 209 S C 1.095 175.687 174.600 -0.013 0.000 1.083 209 S CA 0.494 58.688 58.200 -0.011 0.000 0.871 209 S CB 0.540 63.723 63.200 -0.029 0.000 0.831 209 S HN 0.855 nan 8.310 nan 0.000 0.470 210 S N 0.830 116.519 115.700 -0.018 0.000 2.960 210 S HA 0.383 4.854 4.470 0.001 0.000 0.256 210 S C 0.356 174.946 174.600 -0.018 0.000 1.017 210 S CA 0.093 58.286 58.200 -0.012 0.000 1.144 210 S CB 0.328 63.521 63.200 -0.012 0.000 1.109 210 S HN 0.382 nan 8.310 nan 0.000 0.638 211 S N 1.254 116.935 115.700 -0.031 0.000 3.379 211 S HA 0.613 5.083 4.470 0.001 0.000 0.273 211 S C -0.764 173.799 174.600 -0.062 0.000 1.027 211 S CA -0.901 57.276 58.200 -0.038 0.000 1.098 211 S CB 0.440 63.619 63.200 -0.035 0.000 1.317 211 S HN 0.251 nan 8.310 nan 0.000 0.715 212 K N 0.713 121.071 120.400 -0.071 0.000 2.144 212 K HA 0.643 4.963 4.320 0.001 0.000 0.270 212 K C 0.219 176.733 176.600 -0.142 0.000 1.005 212 K CA 0.195 56.419 56.287 -0.105 0.000 0.932 212 K CB 0.831 33.274 32.500 -0.094 0.000 1.021 212 K HN 1.086 nan 8.250 nan 0.000 0.462 213 G N 0.970 109.639 108.800 -0.218 0.000 2.353 213 G HA2 -0.160 3.801 3.960 0.001 0.000 0.615 213 G HA3 -0.160 3.801 3.960 0.001 0.000 0.615 213 G C -1.643 173.036 174.900 -0.368 0.000 1.280 213 G CA -1.071 43.847 45.100 -0.303 0.000 1.000 213 G HN 0.384 nan 8.290 nan 0.000 0.516 214 Y N 1.163 121.216 120.300 -0.411 0.000 2.425 214 Y HA 0.304 4.855 4.550 0.000 0.000 0.331 214 Y C 1.421 177.265 175.900 -0.093 0.000 1.157 214 Y CA 0.114 57.951 58.100 -0.439 0.000 1.372 214 Y CB 0.795 38.764 38.460 -0.817 0.000 1.253 214 Y HN 0.522 nan 8.280 nan 0.000 0.536 215 N N 4.018 122.817 118.700 0.166 0.000 2.416 215 N HA -0.065 4.675 4.740 0.001 0.000 0.265 215 N C 0.839 176.514 175.510 0.276 0.000 1.195 215 N CA -0.057 53.091 53.050 0.163 0.000 0.943 215 N CB 0.619 39.159 38.487 0.089 0.000 1.115 215 N HN 0.787 nan 8.380 nan 0.000 0.481 216 L N 6.819 128.172 121.223 0.217 0.000 2.012 216 L HA -0.134 4.207 4.340 0.001 0.000 0.210 216 L C 1.968 178.721 176.870 -0.196 0.000 1.073 216 L CA 1.762 56.580 54.840 -0.037 0.000 0.748 216 L CB -1.018 40.861 42.059 -0.301 0.000 0.891 216 L HN 0.661 nan 8.230 nan 0.000 0.431 217 F N -0.383 119.429 119.950 -0.229 0.000 2.091 217 F HA -0.284 4.243 4.527 0.001 0.000 0.299 217 F C 2.116 177.796 175.800 -0.199 0.000 1.103 217 F CA 2.140 59.988 58.000 -0.254 0.000 1.228 217 F CB -0.809 38.070 39.000 -0.202 0.000 0.984 217 F HN 0.190 nan 8.300 nan 0.000 0.477 218 L N 0.318 121.203 121.223 -0.564 0.000 2.017 218 L HA -0.138 4.203 4.340 0.001 0.000 0.208 218 L C 2.315 179.030 176.870 -0.258 0.000 1.073 218 L CA 1.822 56.337 54.840 -0.542 0.000 0.745 218 L CB -1.057 41.020 42.059 0.031 0.000 0.894 218 L HN 0.117 nan 8.230 nan 0.000 0.432 219 V N -0.051 119.866 119.914 0.005 0.000 2.343 219 V HA -0.259 3.861 4.120 0.001 0.000 0.247 219 V C 2.771 178.858 176.094 -0.012 0.000 1.051 219 V CA 1.522 63.890 62.300 0.113 0.000 1.036 219 V CB -1.362 30.656 31.823 0.325 0.000 0.654 219 V HN 0.598 nan 8.190 nan 0.000 0.451 220 A N 0.102 122.801 122.820 -0.202 0.000 1.902 220 A HA -0.101 4.219 4.320 0.001 0.000 0.217 220 A C 2.445 179.498 177.584 -0.885 0.000 1.181 220 A CA 2.020 53.727 52.037 -0.551 0.000 0.623 220 A CB -0.791 17.846 19.000 -0.606 0.000 0.818 220 A HN 0.560 nan 8.150 nan 0.000 0.443 221 A N -0.857 121.580 122.820 -0.638 0.000 1.908 221 A HA -0.203 4.117 4.320 0.001 0.000 0.218 221 A C 2.012 179.614 177.584 0.029 0.000 1.181 221 A CA 2.168 53.975 52.037 -0.384 0.000 0.627 221 A CB -0.913 17.619 19.000 -0.780 0.000 0.818 221 A HN 0.810 nan 8.150 nan 0.000 0.445 222 H N -0.435 118.558 119.070 -0.129 0.000 2.293 222 H HA -0.095 4.462 4.556 0.001 0.000 0.300 222 H C 2.013 177.283 175.328 -0.096 0.000 1.082 222 H CA 1.883 57.924 56.048 -0.011 0.000 1.308 222 H CB 0.064 29.830 29.762 0.006 0.000 1.375 222 H HN 0.366 nan 8.280 nan 0.000 0.495 223 E N 0.360 120.566 120.200 0.010 0.000 2.077 223 E HA -0.170 4.180 4.350 0.001 0.000 0.193 223 E C 2.315 178.946 176.600 0.052 0.000 0.989 223 E CA 1.017 57.414 56.400 -0.005 0.000 0.800 223 E CB -0.522 29.090 29.700 -0.147 0.000 0.746 223 E HN 0.622 nan 8.360 nan 0.000 0.452 224 F N 0.574 120.495 119.950 -0.049 0.000 2.333 224 F HA -0.095 4.432 4.527 0.000 0.000 0.300 224 F C 2.386 178.027 175.800 -0.266 0.000 1.083 224 F CA 0.260 58.190 58.000 -0.117 0.000 1.395 224 F CB -0.211 38.671 39.000 -0.197 0.000 1.056 224 F HN 0.139 nan 8.300 nan 0.000 0.529 225 G N -0.350 108.366 108.800 -0.141 0.000 2.418 225 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 225 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 225 G C 1.305 175.994 174.900 -0.353 0.000 1.158 225 G CA 0.672 45.417 45.100 -0.591 0.000 0.771 225 G HN 0.320 nan 8.290 nan 0.000 0.545 226 H N 0.860 119.839 119.070 -0.152 0.000 2.389 226 H HA 0.029 4.585 4.556 0.000 0.000 0.299 226 H C 2.973 178.293 175.328 -0.014 0.000 1.081 226 H CA 1.275 57.253 56.048 -0.116 0.000 1.345 226 H CB -0.417 29.265 29.762 -0.133 0.000 1.393 226 H HN 0.272 nan 8.280 nan 0.000 0.520 227 S N 0.517 116.333 115.700 0.193 0.000 2.419 227 S HA -0.060 4.410 4.470 0.001 0.000 0.235 227 S C 2.176 177.019 174.600 0.405 0.000 1.019 227 S CA 0.672 59.044 58.200 0.287 0.000 0.982 227 S CB -0.105 63.271 63.200 0.293 0.000 0.789 227 S HN 0.292 nan 8.310 nan 0.000 0.490 228 L N -0.084 121.276 121.223 0.229 0.000 2.567 228 L HA 0.282 4.622 4.340 0.001 0.000 0.225 228 L C 1.581 178.629 176.870 0.297 0.000 1.119 228 L CA 0.438 55.482 54.840 0.340 0.000 0.871 228 L CB 0.003 42.086 42.059 0.040 0.000 1.036 228 L HN 0.492 nan 8.230 nan 0.000 0.459 229 G N 0.156 109.029 108.800 0.122 0.000 2.164 229 G HA2 -0.156 3.804 3.960 0.001 0.000 0.154 229 G HA3 -0.156 3.804 3.960 0.001 0.000 0.154 229 G C -0.113 174.792 174.900 0.008 0.000 1.014 229 G CA -0.659 44.469 45.100 0.047 0.000 0.683 229 G HN 0.095 nan 8.290 nan 0.000 0.500 230 L N 1.082 122.296 121.223 -0.015 0.000 2.309 230 L HA 0.585 4.925 4.340 0.001 0.000 0.282 230 L C 0.224 177.132 176.870 0.063 0.000 1.036 230 L CA -0.925 53.902 54.840 -0.023 0.000 0.806 230 L CB 1.385 43.373 42.059 -0.118 0.000 1.220 230 L HN 0.097 nan 8.230 nan 0.000 0.429 231 D N 0.130 120.560 120.400 0.049 0.000 2.539 231 D HA 0.217 4.857 4.640 0.001 0.000 0.276 231 D C -0.315 176.054 176.300 0.116 0.000 1.206 231 D CA -0.443 53.582 54.000 0.042 0.000 1.081 231 D CB 0.748 41.544 40.800 -0.006 0.000 1.142 231 D HN 0.417 nan 8.370 nan 0.000 0.595 232 H N -0.665 118.502 119.070 0.161 0.000 2.690 232 H HA 0.234 4.790 4.556 0.000 0.000 0.365 232 H C 0.093 175.493 175.328 0.120 0.000 1.142 232 H CA -0.135 55.998 56.048 0.141 0.000 1.417 232 H CB 0.945 30.769 29.762 0.102 0.000 1.446 232 H HN 0.026 nan 8.280 nan 0.000 0.599 233 S N 0.627 116.510 115.700 0.305 0.000 2.651 233 S HA 0.181 4.651 4.470 0.001 0.000 0.291 233 S C 0.713 175.506 174.600 0.322 0.000 1.141 233 S CA -0.870 57.489 58.200 0.264 0.000 1.027 233 S CB 1.134 64.489 63.200 0.259 0.000 1.043 233 S HN 0.540 nan 8.310 nan 0.000 0.530 234 K N 1.149 121.711 120.400 0.269 0.000 2.379 234 K HA 0.266 4.586 4.320 0.001 0.000 0.194 234 K C -0.175 176.601 176.600 0.294 0.000 1.031 234 K CA 0.119 56.587 56.287 0.303 0.000 1.037 234 K CB -0.016 32.591 32.500 0.179 0.000 0.824 234 K HN 0.536 nan 8.250 nan 0.000 0.516 235 D N 0.836 121.354 120.400 0.197 0.000 2.338 235 D HA 0.052 4.692 4.640 0.001 0.000 0.255 235 D C -1.890 174.257 176.300 -0.255 0.000 1.237 235 D CA -2.223 51.783 54.000 0.010 0.000 0.883 235 D CB 1.351 42.170 40.800 0.032 0.000 1.087 235 D HN -0.111 nan 8.370 nan 0.000 0.485 236 P HA -0.068 nan 4.420 nan 0.000 0.218 236 P C 0.944 177.816 177.300 -0.712 0.000 1.146 236 P CA 1.038 63.374 63.100 -1.274 0.000 0.820 236 P CB 0.312 31.604 31.700 -0.679 0.000 0.778 237 G N -2.053 106.547 108.800 -0.334 0.000 3.233 237 G HA2 0.377 4.338 3.960 0.001 0.000 0.234 237 G HA3 0.377 4.338 3.960 0.001 0.000 0.234 237 G C 0.388 175.249 174.900 -0.065 0.000 1.137 237 G CA 0.216 45.212 45.100 -0.174 0.000 0.763 237 G HN 0.377 nan 8.290 nan 0.000 0.549 238 A N -0.009 122.809 122.820 -0.003 0.000 2.304 238 A HA 0.574 4.894 4.320 0.001 0.000 0.271 238 A C 1.315 179.021 177.584 0.204 0.000 1.091 238 A CA -0.533 51.569 52.037 0.109 0.000 0.812 238 A CB 0.817 19.913 19.000 0.160 0.000 1.056 238 A HN 0.310 nan 8.150 nan 0.000 0.489 239 L N 1.230 122.590 121.223 0.228 0.000 2.046 239 L HA -0.086 4.254 4.340 0.001 0.000 0.208 239 L C 1.706 178.831 176.870 0.425 0.000 1.077 239 L CA 1.949 56.975 54.840 0.310 0.000 0.747 239 L CB -0.411 41.838 42.059 0.315 0.000 0.896 239 L HN 0.646 nan 8.230 nan 0.000 0.432 240 M N -0.754 119.053 119.600 0.344 0.000 2.633 240 M HA 0.055 4.535 4.480 0.001 0.000 0.226 240 M C 0.185 176.744 176.300 0.432 0.000 1.137 240 M CA -0.328 55.139 55.300 0.278 0.000 1.020 240 M CB -1.558 31.131 32.600 0.148 0.000 1.675 240 M HN 0.109 nan 8.290 nan 0.000 0.500 241 F N 3.975 124.070 119.950 0.242 0.000 2.518 241 F HA 0.168 4.695 4.527 0.000 0.000 0.359 241 F C -1.204 174.640 175.800 0.073 0.000 1.118 241 F CA -1.845 56.230 58.000 0.125 0.000 1.287 241 F CB 0.583 39.625 39.000 0.070 0.000 1.132 241 F HN 0.011 nan 8.300 nan 0.000 0.587 242 P HA -0.107 nan 4.420 nan 0.000 0.222 242 P C 0.122 177.154 177.300 -0.448 0.000 1.147 242 P CA 1.472 64.088 63.100 -0.807 0.000 0.790 242 P CB 0.211 31.332 31.700 -0.965 0.000 0.780 243 I N -0.204 120.148 120.570 -0.364 0.000 2.321 243 I HA 0.171 4.341 4.170 0.001 0.000 0.291 243 I C 0.319 176.534 176.117 0.163 0.000 0.998 243 I CA -1.376 59.913 61.300 -0.018 0.000 1.227 243 I CB 0.667 38.723 38.000 0.093 0.000 1.368 243 I HN -0.182 nan 8.210 nan 0.000 0.466 244 Y N 6.206 126.521 120.300 0.025 0.000 2.729 244 Y HA 0.007 4.558 4.550 0.000 0.000 0.331 244 Y C 0.024 176.010 175.900 0.143 0.000 1.208 244 Y CA 0.668 58.818 58.100 0.082 0.000 1.521 244 Y CB 0.370 38.906 38.460 0.126 0.000 1.233 244 Y HN 0.503 nan 8.280 nan 0.000 0.539 245 T N 7.472 121.868 114.554 -0.264 0.000 3.198 245 T HA 0.065 4.415 4.350 0.001 0.000 0.352 245 T C -1.181 173.379 174.700 -0.233 0.000 1.197 245 T CA -0.458 61.550 62.100 -0.154 0.000 1.427 245 T CB -0.624 68.233 68.868 -0.018 0.000 0.983 245 T HN 0.607 nan 8.240 nan 0.000 0.560 246 Y N 2.770 122.777 120.300 -0.489 0.000 2.544 246 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 246 Y C 1.815 177.649 175.900 -0.109 0.000 1.136 246 Y CA 0.441 58.368 58.100 -0.287 0.000 1.417 246 Y CB 0.871 39.236 38.460 -0.159 0.000 1.229 246 Y HN 0.604 nan 8.280 nan 0.000 0.532 247 T N 1.086 115.339 114.554 -0.502 0.000 3.065 247 T HA 0.204 4.554 4.350 0.001 0.000 0.252 247 T C 1.483 175.840 174.700 -0.571 0.000 1.099 247 T CA 0.496 62.348 62.100 -0.414 0.000 1.063 247 T CB -0.081 68.634 68.868 -0.255 0.000 0.948 247 T HN 1.241 nan 8.240 nan 0.000 0.506 248 G N 1.464 109.525 108.800 -1.232 0.000 2.199 248 G HA2 -0.237 3.723 3.960 0.001 0.000 0.254 248 G HA3 -0.237 3.723 3.960 0.001 0.000 0.254 248 G C 0.145 174.842 174.900 -0.338 0.000 0.982 248 G CA 0.051 44.685 45.100 -0.776 0.000 0.632 248 G HN 0.590 nan 8.290 nan 0.000 0.529 249 K N 1.031 121.262 120.400 -0.281 0.000 2.382 249 K HA 0.453 4.773 4.320 0.001 0.000 0.275 249 K C 1.327 177.912 176.600 -0.026 0.000 1.009 249 K CA 0.343 56.572 56.287 -0.096 0.000 0.970 249 K CB 1.137 33.600 32.500 -0.062 0.000 0.934 249 K HN 0.110 nan 8.250 nan 0.000 0.479 250 S N 1.254 116.946 115.700 -0.014 0.000 2.489 250 S HA -0.025 4.445 4.470 0.001 0.000 0.228 250 S C 0.282 174.743 174.600 -0.232 0.000 0.995 250 S CA 0.527 58.664 58.200 -0.105 0.000 0.934 250 S CB -0.038 63.058 63.200 -0.174 0.000 0.771 250 S HN 0.407 nan 8.310 nan 0.000 0.522 251 H N -0.468 118.615 119.070 0.021 0.000 2.466 251 H HA 0.299 4.855 4.556 0.000 0.000 0.338 251 H C -1.192 174.179 175.328 0.071 0.000 1.091 251 H CA -0.655 55.411 56.048 0.030 0.000 1.207 251 H CB 1.043 30.803 29.762 -0.004 0.000 1.466 251 H HN 0.175 nan 8.280 nan 0.000 0.493 252 F N 3.618 123.615 119.950 0.078 0.000 2.408 252 F HA 0.390 4.917 4.527 0.000 0.000 0.344 252 F C -0.678 175.167 175.800 0.074 0.000 1.112 252 F CA -0.610 57.450 58.000 0.099 0.000 1.096 252 F CB 0.679 39.788 39.000 0.182 0.000 1.129 252 F HN 0.369 nan 8.300 nan 0.000 0.486 253 M N 7.891 127.038 119.600 -0.755 0.000 2.142 253 M HA 0.266 4.746 4.480 0.001 0.000 0.299 253 M C -1.338 174.484 176.300 -0.796 0.000 0.960 253 M CA -1.147 53.849 55.300 -0.508 0.000 0.920 253 M CB 1.794 34.231 32.600 -0.270 0.000 1.541 253 M HN 0.511 nan 8.290 nan 0.000 0.429 254 L N 6.601 127.569 121.223 -0.425 0.000 2.477 254 L HA 0.299 4.639 4.340 0.001 0.000 0.272 254 L C -2.237 174.541 176.870 -0.153 0.000 1.157 254 L CA -0.855 53.853 54.840 -0.219 0.000 0.889 254 L CB -0.008 42.050 42.059 -0.001 0.000 1.158 254 L HN 0.366 nan 8.230 nan 0.000 0.473 255 P HA -0.004 nan 4.420 nan 0.000 0.266 255 P C 0.377 177.681 177.300 0.006 0.000 1.195 255 P CA -0.056 63.009 63.100 -0.060 0.000 0.768 255 P CB 0.495 32.178 31.700 -0.029 0.000 0.838 256 D N 1.783 122.186 120.400 0.005 0.000 2.190 256 D HA -0.243 4.398 4.640 0.001 0.000 0.200 256 D C 1.149 177.489 176.300 0.066 0.000 0.992 256 D CA 1.480 55.500 54.000 0.034 0.000 0.854 256 D CB 0.061 40.873 40.800 0.020 0.000 0.936 256 D HN 0.428 nan 8.370 nan 0.000 0.462 257 D N 0.300 120.740 120.400 0.067 0.000 2.117 257 D HA -0.157 4.483 4.640 0.001 0.000 0.197 257 D C 1.620 178.004 176.300 0.140 0.000 0.987 257 D CA 1.366 55.422 54.000 0.093 0.000 0.829 257 D CB -0.025 40.829 40.800 0.090 0.000 0.961 257 D HN 0.185 nan 8.370 nan 0.000 0.460 258 D N -0.347 120.155 120.400 0.171 0.000 2.144 258 D HA -0.103 4.537 4.640 0.001 0.000 0.200 258 D C 2.301 178.786 176.300 0.309 0.000 0.978 258 D CA 0.575 54.741 54.000 0.277 0.000 0.833 258 D CB 0.019 41.003 40.800 0.307 0.000 0.961 258 D HN 0.199 nan 8.370 nan 0.000 0.470 259 V N 1.573 121.614 119.914 0.212 0.000 2.295 259 V HA -0.267 3.854 4.120 0.001 0.000 0.246 259 V C 2.551 178.759 176.094 0.191 0.000 1.049 259 V CA 1.634 64.057 62.300 0.205 0.000 1.024 259 V CB -0.586 31.314 31.823 0.128 0.000 0.648 259 V HN 0.170 nan 8.190 nan 0.000 0.447 260 Q N 0.033 119.920 119.800 0.145 0.000 2.084 260 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 260 Q C 2.392 178.470 176.000 0.130 0.000 0.978 260 Q CA 1.686 57.561 55.803 0.119 0.000 0.844 260 Q CB -0.563 28.229 28.738 0.091 0.000 0.898 260 Q HN 0.731 nan 8.270 nan 0.000 0.426 261 G N 1.157 110.048 108.800 0.152 0.000 2.433 261 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 261 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 261 G C 1.386 176.375 174.900 0.148 0.000 1.186 261 G CA 0.668 45.851 45.100 0.138 0.000 0.779 261 G HN 0.276 nan 8.290 nan 0.000 0.543 262 I N 0.514 121.222 120.570 0.231 0.000 2.315 262 I HA -0.075 4.095 4.170 0.001 0.000 0.248 262 I C 2.749 179.036 176.117 0.284 0.000 1.117 262 I CA 1.255 62.717 61.300 0.270 0.000 1.404 262 I CB -0.173 38.076 38.000 0.416 0.000 1.071 262 I HN 0.227 nan 8.210 nan 0.000 0.419 263 Q N -0.447 119.496 119.800 0.237 0.000 2.297 263 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 263 Q C 2.219 178.290 176.000 0.119 0.000 0.962 263 Q CA 1.414 57.333 55.803 0.193 0.000 0.879 263 Q CB -0.182 28.653 28.738 0.163 0.000 0.947 263 Q HN 0.683 nan 8.270 nan 0.000 0.462 264 S N -0.249 115.503 115.700 0.088 0.000 2.474 264 S HA -0.043 4.428 4.470 0.001 0.000 0.235 264 S C 1.696 176.283 174.600 -0.022 0.000 0.997 264 S CA 0.606 58.828 58.200 0.036 0.000 0.949 264 S CB -0.043 63.177 63.200 0.034 0.000 0.766 264 S HN 0.280 nan 8.310 nan 0.000 0.517 265 L N -1.742 119.445 121.223 -0.061 0.000 2.349 265 L HA 0.301 4.641 4.340 0.001 0.000 0.200 265 L C 1.715 178.334 176.870 -0.418 0.000 1.064 265 L CA 0.656 55.321 54.840 -0.292 0.000 0.821 265 L CB -0.130 41.652 42.059 -0.461 0.000 1.027 265 L HN 0.255 nan 8.230 nan 0.000 0.476 266 Y N -0.133 120.211 120.300 0.073 0.000 2.430 266 Y HA 0.456 5.007 4.550 0.001 0.000 0.248 266 Y C 1.295 177.237 175.900 0.071 0.000 1.108 266 Y CA 0.151 58.297 58.100 0.076 0.000 1.264 266 Y CB 0.338 38.854 38.460 0.093 0.000 1.172 266 Y HN 0.155 nan 8.280 nan 0.000 0.520 267 G N 1.346 110.258 108.800 0.186 0.000 2.795 267 G HA2 -0.177 3.784 3.960 0.001 0.000 0.664 267 G HA3 -0.177 3.784 3.960 0.001 0.000 0.664 267 G C -2.895 172.099 174.900 0.156 0.000 1.381 267 G CA -0.925 44.258 45.100 0.139 0.000 0.853 267 G HN 0.005 nan 8.290 nan 0.000 0.545 268 P HA 0.469 nan 4.420 nan 0.000 0.276 268 P C 0.965 178.327 177.300 0.103 0.000 1.252 268 P CA 0.607 63.775 63.100 0.113 0.000 0.802 268 P CB 0.706 32.459 31.700 0.088 0.000 1.035 269 G N 0.000 108.859 108.800 0.098 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 269 G CA 0.000 45.149 45.100 0.081 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925