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 1xud_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 0.000 175.848 175.900 -0.086 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 0.554 119.353 118.700 0.164 0.000 2.277 105 N HA 0.669 5.410 4.740 0.001 0.000 0.286 105 N C -1.372 174.120 175.510 -0.030 0.000 1.140 105 N CA -0.406 52.657 53.050 0.021 0.000 0.799 105 N CB 3.130 41.562 38.487 -0.091 0.000 1.596 105 N HN 0.819 nan 8.380 nan 0.000 0.473 106 V N -1.458 118.425 119.914 -0.051 0.000 3.177 106 V HA 0.689 4.809 4.120 0.001 0.000 0.319 106 V C -0.401 175.565 176.094 -0.213 0.000 1.125 106 V CA -0.779 61.430 62.300 -0.151 0.000 1.029 106 V CB 0.876 32.701 31.823 0.004 0.000 1.119 106 V HN 0.358 nan 8.190 nan 0.000 0.452 107 F N 2.492 122.453 119.950 0.019 0.000 2.438 107 F HA 0.549 5.077 4.527 0.001 0.000 0.356 107 F C -1.410 174.387 175.800 -0.005 0.000 1.099 107 F CA -2.049 55.953 58.000 0.004 0.000 1.185 107 F CB 0.118 39.117 39.000 -0.002 0.000 1.115 107 F HN 0.457 nan 8.300 nan 0.000 0.526 108 P HA 0.176 nan 4.420 nan 0.000 0.268 108 P C -0.877 176.451 177.300 0.048 0.000 1.204 108 P CA -0.273 62.870 63.100 0.073 0.000 0.768 108 P CB 0.824 32.552 31.700 0.047 0.000 0.842 109 R N 1.476 121.982 120.500 0.010 0.000 2.468 109 R HA 0.264 4.604 4.340 0.001 0.000 0.302 109 R C -0.445 175.817 176.300 -0.062 0.000 1.041 109 R CA -0.455 55.630 56.100 -0.025 0.000 0.899 109 R CB 1.405 31.695 30.300 -0.017 0.000 1.167 109 R HN 0.404 nan 8.270 nan 0.000 0.483 110 T N 5.017 119.508 114.554 -0.104 0.000 2.775 110 T HA 0.081 4.431 4.350 0.001 0.000 0.281 110 T C 1.860 176.461 174.700 -0.165 0.000 0.908 110 T CA 0.036 62.045 62.100 -0.152 0.000 1.123 110 T CB 0.246 68.966 68.868 -0.245 0.000 0.879 110 T HN 0.407 nan 8.240 nan 0.000 0.547 111 L N 2.235 123.383 121.223 -0.125 0.000 2.201 111 L HA 0.036 4.377 4.340 0.001 0.000 0.212 111 L C 1.323 178.104 176.870 -0.148 0.000 1.105 111 L CA 1.033 55.801 54.840 -0.120 0.000 0.775 111 L CB -0.353 41.646 42.059 -0.100 0.000 0.913 111 L HN 0.645 nan 8.230 nan 0.000 0.440 112 K N -2.238 118.067 120.400 -0.158 0.000 2.597 112 K HA 0.183 4.504 4.320 0.001 0.000 0.282 112 K C -1.872 174.724 176.600 -0.007 0.000 0.975 112 K CA -0.897 55.335 56.287 -0.093 0.000 0.867 112 K CB 0.416 32.731 32.500 -0.309 0.000 1.465 112 K HN -0.239 nan 8.250 nan 0.000 0.417 113 W N 1.587 123.047 121.300 0.267 0.000 2.264 113 W HA 0.102 4.763 4.660 0.001 0.000 0.331 113 W C 0.926 177.538 176.519 0.155 0.000 1.364 113 W CA 0.112 57.564 57.345 0.179 0.000 1.253 113 W CB 0.891 30.434 29.460 0.138 0.000 1.215 113 W HN 0.664 nan 8.180 nan 0.000 0.561 114 S N 1.684 117.548 115.700 0.274 0.000 2.607 114 S HA -0.052 4.418 4.470 0.001 0.000 0.224 114 S C 0.341 175.043 174.600 0.169 0.000 0.969 114 S CA 0.395 58.698 58.200 0.171 0.000 0.927 114 S CB -0.457 62.804 63.200 0.102 0.000 0.772 114 S HN 0.442 nan 8.310 nan 0.000 0.533 115 K N -0.509 120.018 120.400 0.212 0.000 2.395 115 K HA 0.486 4.807 4.320 0.001 0.000 0.247 115 K C 0.044 176.677 176.600 0.055 0.000 0.973 115 K CA -0.912 55.440 56.287 0.107 0.000 0.828 115 K CB 0.928 33.469 32.500 0.068 0.000 1.272 115 K HN -0.194 nan 8.250 nan 0.000 0.439 116 M N 0.432 120.017 119.600 -0.025 0.000 2.501 116 M HA 0.109 4.589 4.480 0.001 0.000 0.261 116 M C -0.291 175.853 176.300 -0.261 0.000 1.129 116 M CA 0.419 55.646 55.300 -0.122 0.000 1.126 116 M CB -0.676 31.881 32.600 -0.073 0.000 1.359 116 M HN 0.549 nan 8.290 nan 0.000 0.471 117 N N 1.857 120.430 118.700 -0.211 0.000 2.439 117 N HA 0.444 5.184 4.740 0.001 0.000 0.249 117 N C -0.871 174.454 175.510 -0.309 0.000 1.003 117 N CA 0.029 52.921 53.050 -0.263 0.000 0.942 117 N CB 1.747 40.138 38.487 -0.161 0.000 1.115 117 N HN 0.197 nan 8.380 nan 0.000 0.505 118 L N 1.004 121.953 121.223 -0.457 0.000 2.330 118 L HA 0.557 4.897 4.340 0.001 0.000 0.271 118 L C 0.755 177.455 176.870 -0.284 0.000 1.013 118 L CA -0.855 53.717 54.840 -0.446 0.000 0.816 118 L CB 1.956 43.633 42.059 -0.637 0.000 1.287 118 L HN 0.414 nan 8.230 nan 0.000 0.435 119 T N -1.634 112.774 114.554 -0.243 0.000 2.912 119 T HA 0.698 5.048 4.350 0.001 0.000 0.288 119 T C -0.870 173.741 174.700 -0.148 0.000 1.030 119 T CA -0.638 61.346 62.100 -0.194 0.000 1.020 119 T CB 1.738 70.505 68.868 -0.170 0.000 1.056 119 T HN 0.520 nan 8.240 nan 0.000 0.480 120 Y N -0.450 119.680 120.300 -0.283 0.000 2.588 120 Y HA 0.834 5.384 4.550 0.001 0.000 0.343 120 Y C -0.792 175.003 175.900 -0.174 0.000 1.065 120 Y CA -1.543 56.397 58.100 -0.266 0.000 1.038 120 Y CB 1.822 40.005 38.460 -0.463 0.000 1.297 120 Y HN 0.996 nan 8.280 nan 0.000 0.467 121 R N 3.116 123.647 120.500 0.051 0.000 2.564 121 R HA 0.577 4.917 4.340 0.001 0.000 0.284 121 R C -2.064 174.269 176.300 0.056 0.000 1.031 121 R CA -0.733 55.349 56.100 -0.030 0.000 0.904 121 R CB 1.547 31.826 30.300 -0.035 0.000 1.199 121 R HN 0.961 nan 8.270 nan 0.000 0.443 122 I N 5.755 126.353 120.570 0.047 0.000 2.281 122 I HA 0.090 4.260 4.170 0.001 0.000 0.293 122 I C 1.280 177.417 176.117 0.033 0.000 1.085 122 I CA -0.402 60.892 61.300 -0.009 0.000 1.257 122 I CB 1.568 39.558 38.000 -0.017 0.000 1.430 122 I HN 0.520 nan 8.210 nan 0.000 0.489 123 V N 5.592 125.532 119.914 0.044 0.000 2.358 123 V HA -0.161 3.959 4.120 0.001 0.000 0.246 123 V C 0.642 176.837 176.094 0.169 0.000 1.047 123 V CA 1.529 63.892 62.300 0.105 0.000 1.035 123 V CB -0.974 30.904 31.823 0.093 0.000 0.658 123 V HN 0.981 nan 8.190 nan 0.000 0.452 124 N N -2.299 116.499 118.700 0.164 0.000 2.972 124 N HA 0.403 5.144 4.740 0.001 0.000 0.262 124 N C -1.569 174.057 175.510 0.194 0.000 1.478 124 N CA -0.892 52.324 53.050 0.276 0.000 0.841 124 N CB 1.112 39.740 38.487 0.236 0.000 1.512 124 N HN 0.019 nan 8.380 nan 0.000 0.548 125 Y N -1.380 118.942 120.300 0.037 0.000 2.499 125 Y HA 0.573 5.124 4.550 0.001 0.000 0.347 125 Y C 0.648 176.177 175.900 -0.618 0.000 0.987 125 Y CA -0.890 57.038 58.100 -0.287 0.000 1.044 125 Y CB 2.164 40.383 38.460 -0.401 0.000 1.245 125 Y HN 0.646 nan 8.280 nan 0.000 0.461 126 T N 2.777 116.674 114.554 -1.095 0.000 2.898 126 T HA 0.178 4.528 4.350 0.001 0.000 0.301 126 T C -1.783 172.708 174.700 -0.348 0.000 1.049 126 T CA -1.503 60.096 62.100 -0.835 0.000 1.095 126 T CB 0.718 68.981 68.868 -1.010 0.000 0.976 126 T HN 0.447 nan 8.240 nan 0.000 0.539 127 P HA 0.060 nan 4.420 nan 0.000 0.223 127 P C 0.732 177.983 177.300 -0.082 0.000 1.151 127 P CA 0.509 63.547 63.100 -0.103 0.000 0.787 127 P CB 0.187 31.856 31.700 -0.053 0.000 0.788 128 D N -1.262 119.096 120.400 -0.069 0.000 2.312 128 D HA 0.031 4.671 4.640 0.001 0.000 0.211 128 D C 0.912 177.188 176.300 -0.039 0.000 0.964 128 D CA 1.060 55.042 54.000 -0.030 0.000 0.877 128 D CB 0.023 40.839 40.800 0.027 0.000 0.924 128 D HN 0.267 nan 8.370 nan 0.000 0.515 129 M N -0.789 118.764 119.600 -0.078 0.000 2.658 129 M HA 0.208 4.689 4.480 0.001 0.000 0.295 129 M C 0.056 176.306 176.300 -0.082 0.000 1.248 129 M CA -0.784 54.475 55.300 -0.068 0.000 0.843 129 M CB 2.569 35.123 32.600 -0.076 0.000 1.749 129 M HN -0.271 nan 8.290 nan 0.000 0.464 130 T N -3.185 111.342 114.554 -0.044 0.000 2.828 130 T HA 0.235 4.586 4.350 0.001 0.000 0.290 130 T C 0.959 175.651 174.700 -0.012 0.000 1.019 130 T CA -0.299 61.789 62.100 -0.019 0.000 1.031 130 T CB 0.514 69.393 68.868 0.019 0.000 1.001 130 T HN 0.629 nan 8.240 nan 0.000 0.531 131 H N 0.432 119.455 119.070 -0.077 0.000 2.352 131 H HA -0.104 4.453 4.556 0.001 0.000 0.299 131 H C 2.557 177.928 175.328 0.072 0.000 1.097 131 H CA 1.943 57.919 56.048 -0.120 0.000 1.311 131 H CB -0.276 29.268 29.762 -0.362 0.000 1.377 131 H HN 0.730 nan 8.280 nan 0.000 0.504 132 S N 0.352 116.142 115.700 0.151 0.000 2.356 132 S HA -0.154 4.316 4.470 0.001 0.000 0.223 132 S C 1.982 176.630 174.600 0.080 0.000 1.032 132 S CA 1.315 59.581 58.200 0.110 0.000 1.005 132 S CB -0.011 63.227 63.200 0.063 0.000 0.867 132 S HN 0.476 nan 8.310 nan 0.000 0.449 133 E N 0.010 120.233 120.200 0.039 0.000 2.077 133 E HA -0.096 4.255 4.350 0.001 0.000 0.193 133 E C 2.164 178.730 176.600 -0.056 0.000 0.989 133 E CA 1.399 57.791 56.400 -0.014 0.000 0.800 133 E CB -0.213 29.468 29.700 -0.033 0.000 0.746 133 E HN 0.374 nan 8.360 nan 0.000 0.452 134 V N 1.542 121.440 119.914 -0.027 0.000 2.295 134 V HA -0.261 3.859 4.120 0.001 0.000 0.246 134 V C 2.029 178.069 176.094 -0.091 0.000 1.049 134 V CA 1.955 64.165 62.300 -0.150 0.000 1.024 134 V CB -0.464 31.381 31.823 0.036 0.000 0.648 134 V HN 0.230 nan 8.190 nan 0.000 0.447 135 E N -0.065 120.250 120.200 0.191 0.000 2.085 135 E HA -0.245 4.106 4.350 0.001 0.000 0.194 135 E C 2.297 179.007 176.600 0.182 0.000 0.994 135 E CA 1.335 57.902 56.400 0.278 0.000 0.801 135 E CB -0.164 29.724 29.700 0.314 0.000 0.743 135 E HN 0.563 nan 8.360 nan 0.000 0.453 136 K N 0.386 120.837 120.400 0.086 0.000 2.097 136 K HA -0.079 4.241 4.320 0.001 0.000 0.205 136 K C 2.206 178.803 176.600 -0.005 0.000 1.050 136 K CA 0.966 57.280 56.287 0.045 0.000 0.938 136 K CB -0.103 32.400 32.500 0.004 0.000 0.718 136 K HN 0.053 nan 8.250 nan 0.000 0.442 137 A N 1.087 123.846 122.820 -0.103 0.000 1.877 137 A HA -0.157 4.163 4.320 0.001 0.000 0.216 137 A C 1.895 179.446 177.584 -0.054 0.000 1.186 137 A CA 1.399 53.346 52.037 -0.151 0.000 0.620 137 A CB -0.667 18.119 19.000 -0.356 0.000 0.822 137 A HN 0.164 nan 8.150 nan 0.000 0.443 138 F N 0.064 120.013 119.950 -0.002 0.000 2.186 138 F HA -0.036 4.492 4.527 0.000 0.000 0.299 138 F C 2.198 178.035 175.800 0.062 0.000 1.090 138 F CA 1.334 59.321 58.000 -0.022 0.000 1.307 138 F CB -0.518 38.482 39.000 0.001 0.000 1.019 138 F HN 0.236 nan 8.300 nan 0.000 0.489 139 K N 0.815 121.407 120.400 0.320 0.000 2.057 139 K HA -0.219 4.101 4.320 0.001 0.000 0.207 139 K C 2.284 179.021 176.600 0.229 0.000 1.049 139 K CA 1.482 57.954 56.287 0.309 0.000 0.931 139 K CB -0.137 32.519 32.500 0.261 0.000 0.714 139 K HN 0.128 nan 8.250 nan 0.000 0.440 140 K N 0.051 120.537 120.400 0.143 0.000 2.097 140 K HA -0.112 4.208 4.320 0.001 0.000 0.206 140 K C 1.945 178.683 176.600 0.230 0.000 1.049 140 K CA 1.161 57.491 56.287 0.072 0.000 0.933 140 K CB -0.149 32.230 32.500 -0.202 0.000 0.717 140 K HN 0.224 nan 8.250 nan 0.000 0.442 141 A N 0.555 123.551 122.820 0.294 0.000 1.902 141 A HA -0.128 4.192 4.320 0.001 0.000 0.217 141 A C 1.858 179.484 177.584 0.070 0.000 1.181 141 A CA 1.260 53.364 52.037 0.111 0.000 0.623 141 A CB -0.714 18.217 19.000 -0.116 0.000 0.818 141 A HN 0.339 nan 8.150 nan 0.000 0.443 142 F N 0.018 120.030 119.950 0.103 0.000 2.234 142 F HA -0.037 4.490 4.527 0.000 0.000 0.299 142 F C 2.186 178.013 175.800 0.046 0.000 1.087 142 F CA 1.566 59.436 58.000 -0.216 0.000 1.340 142 F CB -0.225 38.365 39.000 -0.682 0.000 1.031 142 F HN 0.210 nan 8.300 nan 0.000 0.500 143 K N 0.423 120.988 120.400 0.274 0.000 2.209 143 K HA -0.121 4.199 4.320 0.001 0.000 0.204 143 K C 1.962 178.665 176.600 0.171 0.000 1.048 143 K CA 0.953 57.383 56.287 0.239 0.000 0.940 143 K CB -0.157 32.447 32.500 0.173 0.000 0.729 143 K HN 0.105 nan 8.250 nan 0.000 0.451 144 V N 0.251 120.199 119.914 0.055 0.000 2.332 144 V HA -0.256 3.865 4.120 0.001 0.000 0.248 144 V C 1.632 177.619 176.094 -0.179 0.000 1.055 144 V CA 2.072 64.289 62.300 -0.140 0.000 1.038 144 V CB -0.504 31.029 31.823 -0.484 0.000 0.651 144 V HN 0.482 nan 8.190 nan 0.000 0.450 145 W N 0.038 121.484 121.300 0.243 0.000 2.539 145 W HA -0.034 4.626 4.660 0.000 0.000 0.281 145 W C 2.804 179.487 176.519 0.273 0.000 1.220 145 W CA 0.823 58.325 57.345 0.262 0.000 1.332 145 W CB -0.572 29.061 29.460 0.288 0.000 1.095 145 W HN 0.269 nan 8.180 nan 0.000 0.571 146 S N -0.410 115.614 115.700 0.540 0.000 2.453 146 S HA -0.159 4.311 4.470 0.001 0.000 0.231 146 S C 1.212 175.948 174.600 0.226 0.000 1.005 146 S CA 1.386 59.799 58.200 0.356 0.000 0.949 146 S CB -0.438 62.992 63.200 0.383 0.000 0.774 146 S HN 0.070 nan 8.310 nan 0.000 0.510 147 D N 1.479 122.006 120.400 0.213 0.000 2.312 147 D HA 0.006 4.646 4.640 0.001 0.000 0.211 147 D C 1.521 177.907 176.300 0.143 0.000 0.964 147 D CA 1.083 55.174 54.000 0.151 0.000 0.877 147 D CB 0.258 41.135 40.800 0.128 0.000 0.924 147 D HN 0.581 nan 8.370 nan 0.000 0.515 148 V N -2.860 117.163 119.914 0.182 0.000 3.159 148 V HA 0.382 4.502 4.120 0.001 0.000 0.333 148 V C 0.297 176.510 176.094 0.199 0.000 1.424 148 V CA 0.110 62.516 62.300 0.177 0.000 1.125 148 V CB 0.077 32.014 31.823 0.189 0.000 1.075 148 V HN 0.044 nan 8.190 nan 0.000 0.482 149 T N -3.817 110.850 114.554 0.189 0.000 2.754 149 T HA 0.619 4.969 4.350 0.001 0.000 0.296 149 T C -2.929 171.829 174.700 0.098 0.000 1.205 149 T CA -1.105 61.096 62.100 0.169 0.000 1.009 149 T CB 1.597 70.582 68.868 0.195 0.000 1.368 149 T HN -0.057 nan 8.240 nan 0.000 0.509 150 P HA 0.328 nan 4.420 nan 0.000 0.249 150 P C 0.042 177.300 177.300 -0.070 0.000 1.229 150 P CA -0.116 62.996 63.100 0.020 0.000 0.788 150 P CB -0.094 31.633 31.700 0.045 0.000 1.072 151 L N 0.351 121.490 121.223 -0.140 0.000 2.485 151 L HA 0.057 4.397 4.340 0.001 0.000 0.275 151 L C 0.489 177.115 176.870 -0.407 0.000 1.207 151 L CA 0.613 55.232 54.840 -0.369 0.000 0.855 151 L CB -0.055 41.710 42.059 -0.489 0.000 1.114 151 L HN 0.016 nan 8.230 nan 0.000 0.485 152 N N 2.193 120.536 118.700 -0.595 0.000 2.258 152 N HA 0.579 5.319 4.740 0.001 0.000 0.299 152 N C -1.528 173.550 175.510 -0.721 0.000 1.047 152 N CA -0.616 52.167 53.050 -0.444 0.000 0.814 152 N CB 1.840 40.187 38.487 -0.233 0.000 1.413 152 N HN 0.222 nan 8.380 nan 0.000 0.478 153 F N 0.602 120.475 119.950 -0.128 0.000 2.493 153 F HA 0.442 4.970 4.527 0.000 0.000 0.329 153 F C 0.331 176.051 175.800 -0.133 0.000 1.126 153 F CA -0.744 57.124 58.000 -0.220 0.000 0.937 153 F CB 2.018 40.776 39.000 -0.404 0.000 1.146 153 F HN 0.256 nan 8.300 nan 0.000 0.442 154 T N 0.379 114.905 114.554 -0.046 0.000 2.824 154 T HA 0.503 4.853 4.350 0.001 0.000 0.282 154 T C -0.614 173.821 174.700 -0.442 0.000 0.993 154 T CA -1.022 60.989 62.100 -0.149 0.000 0.967 154 T CB 1.841 70.630 68.868 -0.132 0.000 0.960 154 T HN 0.698 nan 8.240 nan 0.000 0.441 155 R N 3.131 123.276 120.500 -0.593 0.000 2.308 155 R HA 0.566 4.906 4.340 0.001 0.000 0.305 155 R C -0.842 175.141 176.300 -0.528 0.000 1.053 155 R CA -0.657 54.847 56.100 -0.992 0.000 0.957 155 R CB 0.379 30.166 30.300 -0.854 0.000 1.022 155 R HN 0.702 nan 8.270 nan 0.000 0.461 156 L N 4.025 124.949 121.223 -0.498 0.000 2.334 156 L HA 0.351 4.691 4.340 0.001 0.000 0.273 156 L C 0.150 176.860 176.870 -0.268 0.000 1.013 156 L CA -0.853 53.853 54.840 -0.224 0.000 0.816 156 L CB 1.900 43.874 42.059 -0.142 0.000 1.278 156 L HN 0.808 nan 8.230 nan 0.000 0.431 157 H N -0.681 118.359 119.070 -0.050 0.000 2.622 157 H HA 0.151 4.707 4.556 0.001 0.000 0.269 157 H C -0.920 174.421 175.328 0.022 0.000 0.977 157 H CA -0.283 55.767 56.048 0.004 0.000 1.179 157 H CB 0.198 29.969 29.762 0.014 0.000 1.458 157 H HN 0.700 nan 8.280 nan 0.000 0.531 158 D N -2.460 118.000 120.400 0.100 0.000 2.671 158 D HA 0.478 5.118 4.640 0.001 0.000 0.273 158 D C 0.388 176.712 176.300 0.040 0.000 1.264 158 D CA -0.440 53.602 54.000 0.071 0.000 0.788 158 D CB 0.905 41.748 40.800 0.073 0.000 1.324 158 D HN 0.191 nan 8.370 nan 0.000 0.424 159 G N -0.865 107.958 108.800 0.038 0.000 2.725 159 G HA2 -0.060 3.900 3.960 0.001 0.000 0.220 159 G HA3 -0.060 3.900 3.960 0.001 0.000 0.220 159 G C -0.787 174.129 174.900 0.027 0.000 1.357 159 G CA -0.388 44.729 45.100 0.028 0.000 0.866 159 G HN 0.803 nan 8.290 nan 0.000 0.548 160 I N 1.528 122.112 120.570 0.023 0.000 2.315 160 I HA 0.567 4.737 4.170 0.001 0.000 0.291 160 I C 0.960 177.085 176.117 0.014 0.000 1.006 160 I CA -0.169 61.148 61.300 0.030 0.000 1.265 160 I CB 1.177 39.199 38.000 0.037 0.000 1.387 160 I HN 0.942 nan 8.210 nan 0.000 0.475 161 A N 4.886 127.711 122.820 0.010 0.000 2.281 161 A HA 0.350 4.670 4.320 0.001 0.000 0.329 161 A C 0.736 178.321 177.584 0.002 0.000 1.122 161 A CA -0.583 51.441 52.037 -0.023 0.000 0.850 161 A CB 0.678 19.645 19.000 -0.055 0.000 1.207 161 A HN 0.752 nan 8.150 nan 0.000 0.495 162 D N -0.042 120.327 120.400 -0.052 0.000 2.123 162 D HA -0.081 4.560 4.640 0.001 0.000 0.196 162 D C 0.186 176.496 176.300 0.017 0.000 0.992 162 D CA 1.748 55.716 54.000 -0.054 0.000 0.833 162 D CB 0.021 40.590 40.800 -0.386 0.000 0.954 162 D HN 0.475 nan 8.370 nan 0.000 0.455 163 I N 1.833 122.387 120.570 -0.027 0.000 2.405 163 I HA 0.105 4.275 4.170 0.001 0.000 0.280 163 I C -0.237 175.926 176.117 0.078 0.000 1.027 163 I CA -0.408 60.920 61.300 0.047 0.000 1.161 163 I CB 1.220 39.211 38.000 -0.015 0.000 1.300 163 I HN -0.289 nan 8.210 nan 0.000 0.463 164 M N 6.934 126.596 119.600 0.103 0.000 2.120 164 M HA 0.443 4.923 4.480 0.001 0.000 0.354 164 M C -0.331 176.039 176.300 0.115 0.000 1.287 164 M CA -0.126 55.237 55.300 0.105 0.000 1.103 164 M CB 0.985 33.662 32.600 0.129 0.000 1.623 164 M HN 0.380 nan 8.290 nan 0.000 0.471 165 I N 3.045 123.648 120.570 0.054 0.000 2.354 165 I HA 0.423 4.594 4.170 0.001 0.000 0.292 165 I C 0.064 176.162 176.117 -0.031 0.000 0.989 165 I CA -0.239 61.047 61.300 -0.023 0.000 1.188 165 I CB 1.610 39.417 38.000 -0.321 0.000 1.342 165 I HN 0.761 nan 8.210 nan 0.000 0.457 166 S N 4.875 120.576 115.700 0.001 0.000 2.570 166 S HA 0.681 5.151 4.470 0.001 0.000 0.270 166 S C -1.105 173.419 174.600 -0.126 0.000 1.149 166 S CA -0.854 57.335 58.200 -0.019 0.000 0.837 166 S CB 1.558 64.767 63.200 0.016 0.000 1.124 166 S HN 0.260 nan 8.310 nan 0.000 0.465 167 F N 0.602 120.572 119.950 0.032 0.000 2.443 167 F HA 0.842 5.370 4.527 0.001 0.000 0.335 167 F C 1.010 176.808 175.800 -0.003 0.000 1.104 167 F CA 0.143 58.156 58.000 0.021 0.000 1.013 167 F CB 2.244 41.233 39.000 -0.017 0.000 1.136 167 F HN 1.110 nan 8.300 nan 0.000 0.470 168 G N 2.233 111.113 108.800 0.133 0.000 2.684 168 G HA2 0.719 4.679 3.960 0.001 0.000 0.290 168 G HA3 0.719 4.679 3.960 0.001 0.000 0.290 168 G C -1.756 173.218 174.900 0.122 0.000 1.425 168 G CA -0.865 44.281 45.100 0.077 0.000 0.822 168 G HN 0.772 nan 8.290 nan 0.000 0.482 169 I N -3.056 117.617 120.570 0.171 0.000 2.934 169 I HA 0.706 4.877 4.170 0.001 0.000 0.306 169 I C 0.351 176.637 176.117 0.282 0.000 1.110 169 I CA -1.106 60.328 61.300 0.222 0.000 1.019 169 I CB 2.308 40.392 38.000 0.140 0.000 1.227 169 I HN 0.566 nan 8.210 nan 0.000 0.434 170 K N 1.412 121.990 120.400 0.296 0.000 2.004 170 K HA -0.297 4.023 4.320 0.001 0.000 0.116 170 K C 0.128 176.889 176.600 0.269 0.000 1.340 170 K CA 1.673 58.105 56.287 0.240 0.000 0.509 170 K CB -1.218 31.370 32.500 0.146 0.000 0.538 170 K HN 0.994 nan 8.250 nan 0.000 0.955 171 E N 3.229 123.502 120.200 0.122 0.000 2.217 171 E HA 0.039 4.389 4.350 0.001 0.000 0.279 171 E C 0.523 177.116 176.600 -0.012 0.000 1.068 171 E CA 0.213 56.597 56.400 -0.028 0.000 0.882 171 E CB 0.120 29.758 29.700 -0.102 0.000 1.039 171 E HN 0.530 nan 8.360 nan 0.000 0.418 172 H N 3.346 122.348 119.070 -0.114 0.000 2.567 172 H HA 0.370 4.927 4.556 0.000 0.000 0.267 172 H C 0.750 175.994 175.328 -0.140 0.000 1.148 172 H CA -0.037 55.951 56.048 -0.099 0.000 1.031 172 H CB 0.467 30.191 29.762 -0.064 0.000 1.691 172 H HN 0.648 nan 8.280 nan 0.000 0.588 173 G N 2.232 110.795 108.800 -0.396 0.000 2.205 173 G HA2 -0.255 3.706 3.960 0.001 0.000 0.180 173 G HA3 -0.255 3.706 3.960 0.001 0.000 0.180 173 G C 0.134 174.907 174.900 -0.212 0.000 1.004 173 G CA 0.225 45.162 45.100 -0.272 0.000 0.670 173 G HN 0.541 nan 8.290 nan 0.000 0.496 174 D N -1.264 118.935 120.400 -0.335 0.000 2.538 174 D HA 0.318 4.959 4.640 0.001 0.000 0.241 174 D C 0.970 177.209 176.300 -0.102 0.000 1.297 174 D CA -0.565 53.435 54.000 -0.000 0.000 0.804 174 D CB -0.682 40.270 40.800 0.253 0.000 1.122 174 D HN 0.582 nan 8.370 nan 0.000 0.519 175 F N -0.183 119.622 119.950 -0.242 0.000 3.057 175 F HA -0.272 4.256 4.527 0.001 0.000 0.287 175 F C -0.704 174.840 175.800 -0.428 0.000 0.834 175 F CA 0.387 58.201 58.000 -0.310 0.000 1.147 175 F CB -2.024 36.796 39.000 -0.300 0.000 1.245 175 F HN 0.088 nan 8.300 nan 0.000 0.509 176 Y N 0.412 120.646 120.300 -0.111 0.000 2.562 176 Y HA 0.324 4.874 4.550 0.000 0.000 0.363 176 Y C -1.995 173.830 175.900 -0.126 0.000 0.991 176 Y CA -3.131 54.889 58.100 -0.132 0.000 1.121 176 Y CB 0.012 38.279 38.460 -0.322 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 -0.148 177.216 177.300 0.107 0.000 1.195 177 P CA 0.333 63.458 63.100 0.041 0.000 0.768 177 P CB 0.987 32.721 31.700 0.057 0.000 0.838 178 F N 1.917 122.034 119.950 0.278 0.000 2.390 178 F HA 0.134 4.661 4.527 0.000 0.000 0.307 178 F C 1.602 177.460 175.800 0.096 0.000 1.227 178 F CA 0.134 58.218 58.000 0.139 0.000 1.179 178 F CB 0.082 39.105 39.000 0.038 0.000 1.280 178 F HN 0.327 nan 8.300 nan 0.000 0.548 179 D N -1.055 119.519 120.400 0.291 0.000 2.696 179 D HA 0.384 5.024 4.640 0.001 0.000 0.269 179 D C 0.612 176.969 176.300 0.094 0.000 1.319 179 D CA 0.188 54.281 54.000 0.156 0.000 0.826 179 D CB -0.017 40.855 40.800 0.121 0.000 1.086 179 D HN 0.762 nan 8.370 nan 0.000 0.481 180 G N 0.978 109.831 108.800 0.089 0.000 2.693 180 G HA2 -0.200 3.760 3.960 0.001 0.000 0.226 180 G HA3 -0.200 3.760 3.960 0.001 0.000 0.226 180 G C -2.645 172.251 174.900 -0.007 0.000 1.354 180 G CA -0.903 44.221 45.100 0.040 0.000 0.873 180 G HN 0.254 nan 8.290 nan 0.000 0.562 181 P HA 0.391 nan 4.420 nan 0.000 0.266 181 P C 0.508 177.781 177.300 -0.044 0.000 1.195 181 P CA 1.690 64.759 63.100 -0.050 0.000 0.768 181 P CB 1.078 32.756 31.700 -0.037 0.000 0.838 182 S N 1.688 117.348 115.700 -0.068 0.000 3.799 182 S HA 0.078 4.549 4.470 0.001 0.000 0.726 182 S C 0.682 175.246 174.600 -0.059 0.000 1.480 182 S CA 1.375 59.547 58.200 -0.047 0.000 1.488 182 S CB -1.474 61.722 63.200 -0.006 0.000 0.408 182 S HN 1.265 nan 8.310 nan 0.000 0.868 183 G N 1.596 110.369 108.800 -0.046 0.000 2.509 183 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 183 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 183 G C -0.057 174.808 174.900 -0.059 0.000 1.152 183 G CA -0.161 44.924 45.100 -0.026 0.000 0.951 183 G HN 1.670 nan 8.290 nan 0.000 0.559 184 L N 1.511 122.734 121.223 0.000 0.000 2.525 184 L HA 0.263 4.603 4.340 0.001 0.000 0.278 184 L C 1.747 178.536 176.870 -0.135 0.000 1.218 184 L CA -0.010 54.846 54.840 0.027 0.000 0.878 184 L CB 0.304 42.500 42.059 0.227 0.000 1.127 184 L HN 0.508 nan 8.230 nan 0.000 0.492 185 L N 2.904 124.011 121.223 -0.193 0.000 2.500 185 L HA 0.465 4.805 4.340 0.001 0.000 0.219 185 L C 0.640 177.346 176.870 -0.274 0.000 1.057 185 L CA 0.303 54.944 54.840 -0.332 0.000 0.854 185 L CB 0.193 41.998 42.059 -0.424 0.000 1.078 185 L HN 0.828 nan 8.230 nan 0.000 0.480 186 A N -0.727 121.971 122.820 -0.204 0.000 2.489 186 A HA 0.544 4.864 4.320 0.001 0.000 0.293 186 A C -1.634 175.903 177.584 -0.078 0.000 1.004 186 A CA -0.613 51.243 52.037 -0.302 0.000 0.626 186 A CB 0.723 19.374 19.000 -0.582 0.000 1.345 186 A HN 0.319 nan 8.150 nan 0.000 0.447 187 H N -1.062 117.968 119.070 -0.066 0.000 3.037 187 H HA 0.864 5.420 4.556 0.001 0.000 0.355 187 H C -0.738 174.409 175.328 -0.303 0.000 1.263 187 H CA -0.619 55.322 56.048 -0.178 0.000 1.129 187 H CB 1.687 31.302 29.762 -0.245 0.000 1.861 187 H HN 1.750 nan 8.280 nan 0.000 0.546 188 A N 1.826 124.578 122.820 -0.112 0.000 2.475 188 A HA 0.585 4.905 4.320 0.001 0.000 0.301 188 A C -1.722 175.726 177.584 -0.226 0.000 1.059 188 A CA -0.750 51.235 52.037 -0.087 0.000 0.710 188 A CB 1.414 20.451 19.000 0.062 0.000 1.288 188 A HN 0.408 nan 8.150 nan 0.000 0.408 189 F N 2.344 122.208 119.950 -0.143 0.000 2.384 189 F HA 0.468 4.995 4.527 0.000 0.000 0.338 189 F C -1.556 174.214 175.800 -0.051 0.000 1.103 189 F CA -1.997 55.923 58.000 -0.134 0.000 1.157 189 F CB 0.892 39.845 39.000 -0.078 0.000 1.167 189 F HN 0.339 nan 8.300 nan 0.000 0.529 190 P HA 0.097 nan 4.420 nan 0.000 0.271 190 P C -2.689 174.596 177.300 -0.026 0.000 1.244 190 P CA -1.324 61.781 63.100 0.008 0.000 0.793 190 P CB -0.122 31.539 31.700 -0.066 0.000 0.984 191 P HA 0.173 nan 4.420 nan 0.000 0.264 191 P C 0.368 177.338 177.300 -0.550 0.000 1.179 191 P CA 1.307 64.006 63.100 -0.669 0.000 0.763 191 P CB -0.193 30.988 31.700 -0.866 0.000 0.806 192 G N 2.332 110.708 108.800 -0.706 0.000 2.356 192 G HA2 0.271 4.232 3.960 0.001 0.000 0.300 192 G HA3 0.271 4.232 3.960 0.001 0.000 0.300 192 G C -3.337 171.467 174.900 -0.159 0.000 1.331 192 G CA -0.832 44.065 45.100 -0.338 0.000 0.905 192 G HN 0.364 nan 8.290 nan 0.000 0.587 193 P HA 0.295 nan 4.420 nan 0.000 0.282 193 P C 0.775 178.070 177.300 -0.007 0.000 1.287 193 P CA 0.249 63.353 63.100 0.007 0.000 0.792 193 P CB 0.896 32.590 31.700 -0.009 0.000 1.163 194 N N -1.651 117.043 118.700 -0.010 0.000 1.424 194 N HA -0.315 4.425 4.740 0.001 0.000 0.147 194 N C 1.081 176.582 175.510 -0.016 0.000 0.709 194 N CA 1.466 54.469 53.050 -0.079 0.000 1.052 194 N CB -1.634 36.730 38.487 -0.205 0.000 1.281 194 N HN 0.421 nan 8.380 nan 0.000 0.478 195 Y N 1.600 121.753 120.300 -0.245 0.000 2.497 195 Y HA 0.128 4.678 4.550 0.000 0.000 0.292 195 Y C 1.852 177.476 175.900 -0.461 0.000 1.137 195 Y CA 0.859 58.629 58.100 -0.551 0.000 1.285 195 Y CB -0.902 36.861 38.460 -1.161 0.000 0.991 195 Y HN 0.410 nan 8.280 nan 0.000 0.556 196 G N -0.120 108.667 108.800 -0.023 0.000 2.178 196 G HA2 0.297 4.257 3.960 0.001 0.000 0.244 196 G HA3 0.297 4.257 3.960 0.001 0.000 0.244 196 G C 1.218 176.266 174.900 0.248 0.000 1.213 196 G CA 0.599 45.754 45.100 0.091 0.000 0.912 196 G HN 0.663 nan 8.290 nan 0.000 0.474 197 G N 2.437 111.437 108.800 0.333 0.000 2.268 197 G HA2 -0.276 3.684 3.960 0.001 0.000 0.240 197 G HA3 -0.276 3.684 3.960 0.001 0.000 0.240 197 G C 0.340 175.426 174.900 0.310 0.000 1.010 197 G CA 0.365 45.749 45.100 0.472 0.000 0.618 197 G HN 0.819 nan 8.290 nan 0.000 0.516 198 D N 1.340 121.871 120.400 0.218 0.000 2.423 198 D HA 0.545 5.185 4.640 0.001 0.000 0.238 198 D C 0.558 176.929 176.300 0.118 0.000 1.142 198 D CA 1.257 55.334 54.000 0.128 0.000 0.884 198 D CB 1.189 41.972 40.800 -0.028 0.000 1.199 198 D HN 0.961 nan 8.370 nan 0.000 0.438 199 A N 2.451 125.323 122.820 0.087 0.000 2.343 199 A HA 0.495 4.815 4.320 0.001 0.000 0.308 199 A C -1.011 176.568 177.584 -0.008 0.000 1.092 199 A CA -0.639 51.389 52.037 -0.016 0.000 0.751 199 A CB 0.725 19.805 19.000 0.134 0.000 1.203 199 A HN 0.675 nan 8.150 nan 0.000 0.452 200 H N 0.867 119.790 119.070 -0.245 0.000 2.489 200 H HA 0.550 5.106 4.556 0.001 0.000 0.343 200 H C -1.548 173.423 175.328 -0.595 0.000 1.086 200 H CA -0.473 55.434 56.048 -0.234 0.000 1.198 200 H CB 1.834 31.594 29.762 -0.003 0.000 1.490 200 H HN 0.590 nan 8.280 nan 0.000 0.504 201 F N 1.102 120.878 119.950 -0.290 0.000 2.482 201 F HA 0.092 4.619 4.527 0.001 0.000 0.331 201 F C 0.373 175.908 175.800 -0.442 0.000 1.115 201 F CA -0.960 56.738 58.000 -0.503 0.000 0.955 201 F CB 1.325 39.730 39.000 -0.991 0.000 1.136 201 F HN 0.515 nan 8.300 nan 0.000 0.452 202 D N 2.569 122.595 120.400 -0.623 0.000 2.346 202 D HA -0.032 4.608 4.640 0.001 0.000 0.260 202 D C 0.392 176.760 176.300 0.113 0.000 1.252 202 D CA 0.364 53.909 54.000 -0.758 0.000 0.895 202 D CB 0.539 40.689 40.800 -1.084 0.000 1.097 202 D HN 0.450 nan 8.370 nan 0.000 0.489 203 D N 2.503 123.010 120.400 0.178 0.000 2.323 203 D HA -0.036 4.604 4.640 0.001 0.000 0.239 203 D C 0.214 176.596 176.300 0.136 0.000 1.129 203 D CA 0.092 54.276 54.000 0.306 0.000 0.865 203 D CB 0.332 41.276 40.800 0.241 0.000 0.913 203 D HN 0.380 nan 8.370 nan 0.000 0.517 204 D N -0.133 120.289 120.400 0.037 0.000 2.349 204 D HA 0.021 4.662 4.640 0.001 0.000 0.214 204 D C 0.327 176.570 176.300 -0.096 0.000 1.063 204 D CA 0.212 54.203 54.000 -0.015 0.000 0.847 204 D CB 0.678 41.473 40.800 -0.007 0.000 0.933 204 D HN 0.191 nan 8.370 nan 0.000 0.513 205 E N 0.076 120.168 120.200 -0.180 0.000 2.250 205 E HA 0.282 4.632 4.350 0.001 0.000 0.269 205 E C -0.160 176.135 176.600 -0.510 0.000 1.018 205 E CA -0.210 55.936 56.400 -0.423 0.000 0.873 205 E CB 1.324 30.526 29.700 -0.829 0.000 1.134 205 E HN -0.190 nan 8.360 nan 0.000 0.403 206 T N 1.850 116.131 114.554 -0.456 0.000 2.733 206 T HA 0.286 4.637 4.350 0.001 0.000 0.294 206 T C -0.574 173.858 174.700 -0.447 0.000 0.956 206 T CA -0.413 61.489 62.100 -0.330 0.000 0.987 206 T CB 0.023 68.779 68.868 -0.187 0.000 0.920 206 T HN 0.189 nan 8.240 nan 0.000 0.470 207 W N 1.875 123.165 121.300 -0.018 0.000 2.496 207 W HA 0.624 5.285 4.660 0.000 0.000 0.327 207 W C 0.736 177.212 176.519 -0.071 0.000 1.086 207 W CA -0.477 56.848 57.345 -0.034 0.000 1.222 207 W CB 1.503 30.935 29.460 -0.047 0.000 1.304 207 W HN 0.478 nan 8.180 nan 0.000 0.547 208 T N 0.013 114.671 114.554 0.173 0.000 2.762 208 T HA 0.403 4.754 4.350 0.001 0.000 0.301 208 T C 0.070 174.784 174.700 0.022 0.000 1.299 208 T CA -0.422 61.710 62.100 0.054 0.000 1.005 208 T CB 1.572 70.443 68.868 0.004 0.000 1.377 208 T HN 0.282 nan 8.240 nan 0.000 0.504 209 S N -0.047 115.648 115.700 -0.007 0.000 2.930 209 S HA 0.185 4.656 4.470 0.001 0.000 0.253 209 S C 1.140 175.734 174.600 -0.011 0.000 1.083 209 S CA 0.482 58.668 58.200 -0.023 0.000 0.836 209 S CB 0.541 63.715 63.200 -0.043 0.000 0.814 209 S HN 0.852 nan 8.310 nan 0.000 0.467 210 S N 0.950 116.647 115.700 -0.005 0.000 2.900 210 S HA 0.398 4.868 4.470 0.001 0.000 0.253 210 S C 0.409 175.016 174.600 0.012 0.000 1.029 210 S CA 0.132 58.336 58.200 0.007 0.000 1.096 210 S CB 0.335 63.532 63.200 -0.004 0.000 1.067 210 S HN 0.397 nan 8.310 nan 0.000 0.610 211 S N 1.202 116.906 115.700 0.006 0.000 3.728 211 S HA 0.608 5.079 4.470 0.001 0.000 0.253 211 S C -0.768 173.831 174.600 -0.002 0.000 1.032 211 S CA -0.894 57.307 58.200 0.002 0.000 1.323 211 S CB 0.447 63.642 63.200 -0.009 0.000 1.223 211 S HN 0.251 nan 8.310 nan 0.000 0.728 212 K N 0.652 121.040 120.400 -0.021 0.000 2.144 212 K HA 0.649 4.970 4.320 0.001 0.000 0.270 212 K C 0.223 176.774 176.600 -0.082 0.000 1.005 212 K CA 0.171 56.431 56.287 -0.045 0.000 0.932 212 K CB 0.826 33.296 32.500 -0.051 0.000 1.021 212 K HN 1.103 nan 8.250 nan 0.000 0.462 213 G N 0.788 109.502 108.800 -0.143 0.000 2.384 213 G HA2 -0.172 3.789 3.960 0.001 0.000 0.668 213 G HA3 -0.172 3.789 3.960 0.001 0.000 0.668 213 G C -1.592 173.130 174.900 -0.296 0.000 1.280 213 G CA -1.065 43.892 45.100 -0.240 0.000 0.992 213 G HN 0.389 nan 8.290 nan 0.000 0.512 214 Y N 1.129 121.212 120.300 -0.361 0.000 2.425 214 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 214 Y C 1.440 177.283 175.900 -0.095 0.000 1.157 214 Y CA 0.190 58.050 58.100 -0.399 0.000 1.372 214 Y CB 0.765 38.740 38.460 -0.808 0.000 1.253 214 Y HN 0.527 nan 8.280 nan 0.000 0.536 215 N N 4.045 122.808 118.700 0.104 0.000 2.416 215 N HA -0.064 4.676 4.740 0.001 0.000 0.265 215 N C 0.839 176.467 175.510 0.197 0.000 1.195 215 N CA -0.066 53.015 53.050 0.051 0.000 0.943 215 N CB 0.613 38.978 38.487 -0.202 0.000 1.115 215 N HN 0.784 nan 8.380 nan 0.000 0.481 216 L N 6.696 128.027 121.223 0.179 0.000 2.012 216 L HA -0.138 4.202 4.340 0.001 0.000 0.210 216 L C 1.937 178.684 176.870 -0.205 0.000 1.073 216 L CA 1.751 56.563 54.840 -0.046 0.000 0.748 216 L CB -0.996 40.883 42.059 -0.302 0.000 0.891 216 L HN 0.657 nan 8.230 nan 0.000 0.431 217 F N -0.432 119.360 119.950 -0.263 0.000 2.091 217 F HA -0.276 4.251 4.527 0.001 0.000 0.299 217 F C 2.128 177.775 175.800 -0.254 0.000 1.103 217 F CA 2.112 59.937 58.000 -0.291 0.000 1.228 217 F CB -0.782 38.066 39.000 -0.254 0.000 0.984 217 F HN 0.183 nan 8.300 nan 0.000 0.477 218 L N 0.281 121.147 121.223 -0.595 0.000 2.017 218 L HA -0.136 4.204 4.340 0.001 0.000 0.208 218 L C 2.299 178.996 176.870 -0.287 0.000 1.073 218 L CA 1.810 56.298 54.840 -0.587 0.000 0.745 218 L CB -1.051 40.943 42.059 -0.107 0.000 0.894 218 L HN 0.113 nan 8.230 nan 0.000 0.432 219 V N -0.027 119.871 119.914 -0.026 0.000 2.343 219 V HA -0.262 3.858 4.120 0.001 0.000 0.247 219 V C 2.780 178.860 176.094 -0.024 0.000 1.051 219 V CA 1.534 63.892 62.300 0.097 0.000 1.036 219 V CB -1.378 30.634 31.823 0.315 0.000 0.654 219 V HN 0.600 nan 8.190 nan 0.000 0.451 220 A N 0.136 122.830 122.820 -0.208 0.000 1.902 220 A HA -0.123 4.198 4.320 0.001 0.000 0.217 220 A C 2.450 179.487 177.584 -0.912 0.000 1.181 220 A CA 2.097 53.798 52.037 -0.559 0.000 0.623 220 A CB -0.834 17.816 19.000 -0.583 0.000 0.818 220 A HN 0.566 nan 8.150 nan 0.000 0.443 221 A N -0.897 121.523 122.820 -0.667 0.000 1.908 221 A HA -0.214 4.106 4.320 0.001 0.000 0.218 221 A C 2.020 179.611 177.584 0.012 0.000 1.181 221 A CA 2.205 53.995 52.037 -0.412 0.000 0.627 221 A CB -0.917 17.592 19.000 -0.818 0.000 0.818 221 A HN 0.812 nan 8.150 nan 0.000 0.445 222 H N -0.458 118.523 119.070 -0.147 0.000 2.321 222 H HA -0.088 4.468 4.556 0.000 0.000 0.300 222 H C 2.007 177.266 175.328 -0.116 0.000 1.087 222 H CA 1.858 57.891 56.048 -0.026 0.000 1.319 222 H CB 0.074 29.830 29.762 -0.010 0.000 1.379 222 H HN 0.370 nan 8.280 nan 0.000 0.501 223 E N 0.372 120.550 120.200 -0.036 0.000 2.077 223 E HA -0.168 4.182 4.350 0.001 0.000 0.193 223 E C 2.312 178.929 176.600 0.029 0.000 0.989 223 E CA 1.023 57.394 56.400 -0.050 0.000 0.800 223 E CB -0.545 29.045 29.700 -0.182 0.000 0.746 223 E HN 0.621 nan 8.360 nan 0.000 0.452 224 F N 0.608 120.519 119.950 -0.065 0.000 2.333 224 F HA -0.100 4.428 4.527 0.000 0.000 0.300 224 F C 2.383 178.016 175.800 -0.278 0.000 1.083 224 F CA 0.250 58.176 58.000 -0.124 0.000 1.395 224 F CB -0.239 38.646 39.000 -0.191 0.000 1.056 224 F HN 0.138 nan 8.300 nan 0.000 0.529 225 G N -0.238 108.467 108.800 -0.158 0.000 2.418 225 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 225 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 225 G C 1.304 175.993 174.900 -0.351 0.000 1.158 225 G CA 0.719 45.464 45.100 -0.592 0.000 0.771 225 G HN 0.318 nan 8.290 nan 0.000 0.545 226 H N 0.862 119.833 119.070 -0.164 0.000 2.389 226 H HA 0.025 4.581 4.556 0.000 0.000 0.299 226 H C 2.992 178.308 175.328 -0.020 0.000 1.081 226 H CA 1.280 57.252 56.048 -0.126 0.000 1.345 226 H CB -0.460 29.215 29.762 -0.145 0.000 1.393 226 H HN 0.274 nan 8.280 nan 0.000 0.520 227 S N 0.526 116.340 115.700 0.190 0.000 2.419 227 S HA -0.066 4.405 4.470 0.001 0.000 0.235 227 S C 2.195 177.037 174.600 0.403 0.000 1.019 227 S CA 0.697 59.070 58.200 0.288 0.000 0.982 227 S CB -0.123 63.258 63.200 0.301 0.000 0.789 227 S HN 0.292 nan 8.310 nan 0.000 0.490 228 L N -0.088 121.274 121.223 0.232 0.000 2.567 228 L HA 0.273 4.613 4.340 0.001 0.000 0.225 228 L C 1.621 178.663 176.870 0.285 0.000 1.119 228 L CA 0.465 55.510 54.840 0.342 0.000 0.871 228 L CB -0.025 42.071 42.059 0.061 0.000 1.036 228 L HN 0.501 nan 8.230 nan 0.000 0.459 229 G N 0.049 108.914 108.800 0.109 0.000 2.183 229 G HA2 -0.157 3.803 3.960 0.001 0.000 0.168 229 G HA3 -0.157 3.803 3.960 0.001 0.000 0.168 229 G C -0.076 174.822 174.900 -0.003 0.000 1.008 229 G CA -0.660 44.459 45.100 0.032 0.000 0.677 229 G HN 0.092 nan 8.290 nan 0.000 0.498 230 L N 1.118 122.329 121.223 -0.021 0.000 2.307 230 L HA 0.588 4.928 4.340 0.001 0.000 0.282 230 L C 0.271 177.181 176.870 0.067 0.000 1.051 230 L CA -0.893 53.934 54.840 -0.023 0.000 0.804 230 L CB 1.334 43.325 42.059 -0.113 0.000 1.197 230 L HN 0.095 nan 8.230 nan 0.000 0.431 231 D N 0.065 120.495 120.400 0.050 0.000 2.539 231 D HA 0.220 4.860 4.640 0.001 0.000 0.276 231 D C -0.338 176.035 176.300 0.121 0.000 1.206 231 D CA -0.443 53.579 54.000 0.038 0.000 1.081 231 D CB 0.716 41.508 40.800 -0.013 0.000 1.142 231 D HN 0.403 nan 8.370 nan 0.000 0.595 232 H N -0.648 118.516 119.070 0.157 0.000 2.707 232 H HA 0.251 4.807 4.556 0.000 0.000 0.359 232 H C 0.076 175.475 175.328 0.120 0.000 1.113 232 H CA -0.181 55.952 56.048 0.142 0.000 1.422 232 H CB 0.959 30.781 29.762 0.100 0.000 1.443 232 H HN 0.023 nan 8.280 nan 0.000 0.591 233 S N 0.893 116.776 115.700 0.306 0.000 2.651 233 S HA 0.158 4.629 4.470 0.001 0.000 0.291 233 S C 0.770 175.559 174.600 0.314 0.000 1.141 233 S CA -0.868 57.490 58.200 0.263 0.000 1.027 233 S CB 1.082 64.439 63.200 0.263 0.000 1.043 233 S HN 0.549 nan 8.310 nan 0.000 0.530 234 K N 1.215 121.773 120.400 0.263 0.000 2.379 234 K HA 0.244 4.565 4.320 0.001 0.000 0.194 234 K C -0.131 176.657 176.600 0.313 0.000 1.031 234 K CA 0.144 56.609 56.287 0.296 0.000 1.037 234 K CB -0.032 32.574 32.500 0.176 0.000 0.824 234 K HN 0.549 nan 8.250 nan 0.000 0.516 235 D N 0.814 121.343 120.400 0.215 0.000 2.338 235 D HA 0.045 4.685 4.640 0.001 0.000 0.255 235 D C -1.888 174.287 176.300 -0.208 0.000 1.237 235 D CA -2.222 51.800 54.000 0.037 0.000 0.883 235 D CB 1.319 42.146 40.800 0.045 0.000 1.087 235 D HN -0.113 nan 8.370 nan 0.000 0.485 236 P HA -0.073 nan 4.420 nan 0.000 0.218 236 P C 0.966 177.818 177.300 -0.747 0.000 1.146 236 P CA 1.104 63.428 63.100 -1.293 0.000 0.820 236 P CB 0.296 31.589 31.700 -0.679 0.000 0.778 237 G N -1.986 106.611 108.800 -0.338 0.000 3.233 237 G HA2 0.360 4.321 3.960 0.001 0.000 0.234 237 G HA3 0.360 4.321 3.960 0.001 0.000 0.234 237 G C 0.394 175.259 174.900 -0.059 0.000 1.137 237 G CA 0.210 45.207 45.100 -0.172 0.000 0.763 237 G HN 0.380 nan 8.290 nan 0.000 0.549 238 A N 0.018 122.839 122.820 0.001 0.000 2.322 238 A HA 0.559 4.879 4.320 0.001 0.000 0.269 238 A C 1.324 179.035 177.584 0.211 0.000 1.094 238 A CA -0.539 51.569 52.037 0.118 0.000 0.807 238 A CB 0.800 19.902 19.000 0.170 0.000 1.047 238 A HN 0.319 nan 8.150 nan 0.000 0.487 239 L N 1.408 122.773 121.223 0.237 0.000 2.083 239 L HA -0.089 4.251 4.340 0.001 0.000 0.209 239 L C 1.673 178.805 176.870 0.438 0.000 1.083 239 L CA 1.952 56.983 54.840 0.318 0.000 0.752 239 L CB -0.412 41.840 42.059 0.322 0.000 0.899 239 L HN 0.647 nan 8.230 nan 0.000 0.433 240 M N -0.792 119.026 119.600 0.363 0.000 2.633 240 M HA 0.067 4.547 4.480 0.001 0.000 0.226 240 M C 0.197 176.765 176.300 0.447 0.000 1.137 240 M CA -0.367 55.121 55.300 0.313 0.000 1.020 240 M CB -1.526 31.180 32.600 0.177 0.000 1.675 240 M HN 0.106 nan 8.290 nan 0.000 0.500 241 F N 3.994 124.088 119.950 0.239 0.000 2.506 241 F HA 0.163 4.691 4.527 0.000 0.000 0.351 241 F C -1.204 174.619 175.800 0.038 0.000 1.136 241 F CA -1.763 56.306 58.000 0.115 0.000 1.298 241 F CB 0.580 39.619 39.000 0.065 0.000 1.145 241 F HN 0.016 nan 8.300 nan 0.000 0.593 242 P HA -0.078 nan 4.420 nan 0.000 0.223 242 P C 0.059 177.085 177.300 -0.456 0.000 1.151 242 P CA 1.421 64.010 63.100 -0.851 0.000 0.787 242 P CB 0.215 31.336 31.700 -0.965 0.000 0.788 243 I N -0.161 120.200 120.570 -0.347 0.000 2.339 243 I HA 0.185 4.355 4.170 0.001 0.000 0.290 243 I C 0.229 176.440 176.117 0.158 0.000 0.994 243 I CA -1.407 59.884 61.300 -0.014 0.000 1.191 243 I CB 0.834 38.889 38.000 0.091 0.000 1.343 243 I HN -0.188 nan 8.210 nan 0.000 0.458 244 Y N 6.176 126.488 120.300 0.019 0.000 2.650 244 Y HA 0.036 4.586 4.550 0.000 0.000 0.331 244 Y C 0.002 175.982 175.900 0.133 0.000 1.165 244 Y CA 0.626 58.767 58.100 0.070 0.000 1.473 244 Y CB 0.410 38.935 38.460 0.109 0.000 1.224 244 Y HN 0.502 nan 8.280 nan 0.000 0.533 245 T N 7.523 121.897 114.554 -0.299 0.000 3.296 245 T HA 0.065 4.415 4.350 0.001 0.000 0.333 245 T C -1.105 173.451 174.700 -0.240 0.000 1.280 245 T CA -0.463 61.530 62.100 -0.178 0.000 1.558 245 T CB -0.604 68.248 68.868 -0.027 0.000 0.929 245 T HN 0.656 nan 8.240 nan 0.000 0.596 246 Y N 2.942 122.916 120.300 -0.544 0.000 2.677 246 Y HA 0.098 4.649 4.550 0.000 0.000 0.335 246 Y C 1.850 177.679 175.900 -0.119 0.000 1.162 246 Y CA 0.060 57.972 58.100 -0.313 0.000 1.483 246 Y CB 0.761 39.117 38.460 -0.173 0.000 1.209 246 Y HN 0.631 nan 8.280 nan 0.000 0.528 247 T N 1.220 115.666 114.554 -0.179 0.000 3.088 247 T HA 0.126 4.476 4.350 0.001 0.000 0.259 247 T C 1.503 175.924 174.700 -0.465 0.000 1.122 247 T CA 0.574 62.521 62.100 -0.255 0.000 1.095 247 T CB -0.106 68.695 68.868 -0.112 0.000 0.930 247 T HN 1.169 nan 8.240 nan 0.000 0.508 248 G N 1.343 109.518 108.800 -1.042 0.000 2.184 248 G HA2 -0.254 3.706 3.960 0.001 0.000 0.264 248 G HA3 -0.254 3.706 3.960 0.001 0.000 0.264 248 G C 0.203 174.927 174.900 -0.293 0.000 0.975 248 G CA 0.176 44.740 45.100 -0.894 0.000 0.642 248 G HN 0.596 nan 8.290 nan 0.000 0.536 249 K N 0.968 121.283 120.400 -0.140 0.000 2.380 249 K HA 0.354 4.674 4.320 0.001 0.000 0.267 249 K C 1.870 178.509 176.600 0.065 0.000 0.990 249 K CA 0.568 56.852 56.287 -0.004 0.000 0.946 249 K CB 0.975 33.494 32.500 0.031 0.000 0.937 249 K HN 0.481 nan 8.250 nan 0.000 0.491 250 S N 0.786 116.519 115.700 0.055 0.000 2.496 250 S HA -0.009 4.461 4.470 0.001 0.000 0.224 250 S C 0.454 174.933 174.600 -0.203 0.000 0.996 250 S CA 0.333 58.508 58.200 -0.042 0.000 0.927 250 S CB -0.074 63.092 63.200 -0.056 0.000 0.774 250 S HN 0.532 nan 8.310 nan 0.000 0.524 251 H N -0.268 118.838 119.070 0.059 0.000 2.600 251 H HA 0.432 4.989 4.556 0.000 0.000 0.357 251 H C -1.722 173.679 175.328 0.121 0.000 1.106 251 H CA -0.848 55.239 56.048 0.066 0.000 1.193 251 H CB 1.538 31.314 29.762 0.023 0.000 1.594 251 H HN 0.299 nan 8.280 nan 0.000 0.526 252 F N 3.273 123.294 119.950 0.118 0.000 2.408 252 F HA 0.426 4.954 4.527 0.000 0.000 0.344 252 F C -0.731 175.133 175.800 0.106 0.000 1.112 252 F CA -0.568 57.519 58.000 0.144 0.000 1.096 252 F CB 0.730 39.881 39.000 0.251 0.000 1.129 252 F HN 0.362 nan 8.300 nan 0.000 0.486 253 M N 7.809 126.954 119.600 -0.760 0.000 2.142 253 M HA 0.263 4.743 4.480 0.001 0.000 0.299 253 M C -1.348 174.457 176.300 -0.826 0.000 0.960 253 M CA -1.146 53.841 55.300 -0.522 0.000 0.920 253 M CB 1.780 34.223 32.600 -0.263 0.000 1.541 253 M HN 0.514 nan 8.290 nan 0.000 0.429 254 L N 6.585 127.530 121.223 -0.463 0.000 2.534 254 L HA 0.273 4.614 4.340 0.001 0.000 0.271 254 L C -2.231 174.540 176.870 -0.165 0.000 1.178 254 L CA -0.801 53.892 54.840 -0.245 0.000 0.907 254 L CB -0.055 41.986 42.059 -0.031 0.000 1.164 254 L HN 0.367 nan 8.230 nan 0.000 0.482 255 P HA -0.003 nan 4.420 nan 0.000 0.267 255 P C 0.351 177.656 177.300 0.009 0.000 1.200 255 P CA -0.065 63.001 63.100 -0.056 0.000 0.772 255 P CB 0.494 32.183 31.700 -0.019 0.000 0.855 256 D N 1.699 122.105 120.400 0.009 0.000 2.182 256 D HA -0.231 4.409 4.640 0.001 0.000 0.201 256 D C 1.157 177.500 176.300 0.070 0.000 0.986 256 D CA 1.443 55.466 54.000 0.038 0.000 0.847 256 D CB 0.037 40.851 40.800 0.024 0.000 0.942 256 D HN 0.429 nan 8.370 nan 0.000 0.467 257 D N 0.295 120.739 120.400 0.072 0.000 2.117 257 D HA -0.161 4.479 4.640 0.001 0.000 0.197 257 D C 1.609 177.996 176.300 0.146 0.000 0.987 257 D CA 1.407 55.466 54.000 0.098 0.000 0.829 257 D CB -0.010 40.847 40.800 0.096 0.000 0.961 257 D HN 0.171 nan 8.370 nan 0.000 0.460 258 D N -0.310 120.197 120.400 0.178 0.000 2.144 258 D HA -0.103 4.537 4.640 0.001 0.000 0.200 258 D C 2.309 178.803 176.300 0.323 0.000 0.978 258 D CA 0.570 54.743 54.000 0.288 0.000 0.833 258 D CB -0.003 40.989 40.800 0.320 0.000 0.961 258 D HN 0.203 nan 8.370 nan 0.000 0.470 259 V N 1.565 121.610 119.914 0.220 0.000 2.295 259 V HA -0.267 3.853 4.120 0.001 0.000 0.246 259 V C 2.545 178.757 176.094 0.197 0.000 1.049 259 V CA 1.644 64.071 62.300 0.211 0.000 1.024 259 V CB -0.571 31.330 31.823 0.131 0.000 0.648 259 V HN 0.173 nan 8.190 nan 0.000 0.447 260 Q N 0.006 119.896 119.800 0.150 0.000 2.084 260 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 260 Q C 2.397 178.476 176.000 0.131 0.000 0.978 260 Q CA 1.661 57.537 55.803 0.122 0.000 0.844 260 Q CB -0.558 28.236 28.738 0.093 0.000 0.898 260 Q HN 0.726 nan 8.270 nan 0.000 0.426 261 G N 1.171 110.063 108.800 0.153 0.000 2.433 261 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 261 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 261 G C 1.386 176.372 174.900 0.143 0.000 1.186 261 G CA 0.654 45.835 45.100 0.136 0.000 0.779 261 G HN 0.271 nan 8.290 nan 0.000 0.543 262 I N 0.554 121.260 120.570 0.228 0.000 2.315 262 I HA -0.077 4.093 4.170 0.001 0.000 0.248 262 I C 2.725 179.008 176.117 0.275 0.000 1.117 262 I CA 1.244 62.704 61.300 0.265 0.000 1.404 262 I CB -0.192 38.062 38.000 0.423 0.000 1.071 262 I HN 0.229 nan 8.210 nan 0.000 0.419 263 Q N -0.497 119.443 119.800 0.233 0.000 2.297 263 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 263 Q C 2.208 178.275 176.000 0.113 0.000 0.962 263 Q CA 1.365 57.282 55.803 0.189 0.000 0.879 263 Q CB -0.168 28.667 28.738 0.162 0.000 0.947 263 Q HN 0.680 nan 8.270 nan 0.000 0.462 264 S N -0.298 115.450 115.700 0.080 0.000 2.481 264 S HA -0.029 4.441 4.470 0.001 0.000 0.231 264 S C 1.687 176.267 174.600 -0.033 0.000 0.996 264 S CA 0.562 58.780 58.200 0.029 0.000 0.942 264 S CB -0.022 63.195 63.200 0.029 0.000 0.768 264 S HN 0.282 nan 8.310 nan 0.000 0.520 265 L N -1.738 119.437 121.223 -0.081 0.000 2.362 265 L HA 0.308 4.649 4.340 0.001 0.000 0.204 265 L C 1.619 178.219 176.870 -0.450 0.000 1.060 265 L CA 0.631 55.277 54.840 -0.323 0.000 0.827 265 L CB -0.102 41.650 42.059 -0.511 0.000 1.027 265 L HN 0.259 nan 8.230 nan 0.000 0.474 266 Y N -0.140 120.204 120.300 0.073 0.000 2.445 266 Y HA 0.467 5.017 4.550 0.001 0.000 0.247 266 Y C 1.274 177.216 175.900 0.071 0.000 1.129 266 Y CA 0.085 58.230 58.100 0.075 0.000 1.251 266 Y CB 0.344 38.859 38.460 0.093 0.000 1.176 266 Y HN 0.145 nan 8.280 nan 0.000 0.522 267 G N 1.459 110.368 108.800 0.182 0.000 2.795 267 G HA2 -0.182 3.778 3.960 0.001 0.000 0.664 267 G HA3 -0.182 3.778 3.960 0.001 0.000 0.664 267 G C -2.850 172.144 174.900 0.156 0.000 1.381 267 G CA -0.925 44.257 45.100 0.137 0.000 0.853 267 G HN 0.009 nan 8.290 nan 0.000 0.545 268 P HA 0.455 nan 4.420 nan 0.000 0.274 268 P C 0.972 178.335 177.300 0.104 0.000 1.246 268 P CA 0.627 63.796 63.100 0.114 0.000 0.795 268 P CB 0.601 32.354 31.700 0.088 0.000 1.006 269 G N 0.000 108.859 108.800 0.099 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 45.150 45.100 0.082 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925