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 3kry_1_C 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 SLYG 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 0.000 175.859 175.900 -0.068 0.000 1.272 104 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 104 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 105 N N 0.705 119.346 118.700 -0.099 0.000 2.229 105 N HA 0.646 5.385 4.740 -0.000 0.000 0.298 105 N C -0.731 174.679 175.510 -0.167 0.000 1.114 105 N CA -0.053 52.922 53.050 -0.125 0.000 0.776 105 N CB 2.807 41.204 38.487 -0.150 0.000 1.501 105 N HN 1.394 nan 8.380 nan 0.000 0.474 106 V N 0.200 120.031 119.914 -0.138 0.000 3.193 106 V HA 0.639 4.759 4.120 -0.000 0.000 0.320 106 V C -0.428 175.567 176.094 -0.165 0.000 1.112 106 V CA -0.522 61.706 62.300 -0.120 0.000 1.026 106 V CB 1.040 32.854 31.823 -0.014 0.000 1.128 106 V HN 0.449 nan 8.190 nan 0.000 0.452 107 F N 1.448 121.384 119.950 -0.023 0.000 2.406 107 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 107 F C -1.616 174.167 175.800 -0.028 0.000 1.153 107 F CA -1.312 56.673 58.000 -0.025 0.000 1.218 107 F CB 0.069 39.054 39.000 -0.025 0.000 1.215 107 F HN 0.414 nan 8.300 nan 0.000 0.570 108 P HA 0.080 nan 4.420 nan 0.000 0.264 108 P C -0.763 176.570 177.300 0.055 0.000 1.193 108 P CA 0.137 63.284 63.100 0.077 0.000 0.763 108 P CB 0.409 32.148 31.700 0.065 0.000 0.810 109 R N 1.392 121.902 120.500 0.016 0.000 2.583 109 R HA 0.449 4.789 4.340 -0.000 0.000 0.268 109 R C 1.193 177.467 176.300 -0.042 0.000 1.101 109 R CA -0.354 55.742 56.100 -0.007 0.000 1.180 109 R CB 0.202 30.493 30.300 -0.015 0.000 1.128 109 R HN 0.392 nan 8.270 nan 0.000 0.568 110 T N -0.266 114.252 114.554 -0.060 0.000 3.274 110 T HA 0.224 4.574 4.350 -0.000 0.000 0.186 110 T C 1.278 175.905 174.700 -0.122 0.000 0.799 110 T CA -0.174 61.867 62.100 -0.100 0.000 1.611 110 T CB -0.140 68.674 68.868 -0.089 0.000 2.155 110 T HN 0.531 nan 8.240 nan 0.000 0.427 111 L N -0.003 121.153 121.223 -0.111 0.000 3.683 111 L HA -0.323 4.016 4.340 -0.000 0.000 0.053 111 L C 0.246 177.023 176.870 -0.155 0.000 4.276 111 L CA 2.084 56.852 54.840 -0.121 0.000 0.727 111 L CB -1.035 40.962 42.059 -0.104 0.000 3.467 111 L HN 0.619 nan 8.230 nan 0.000 0.839 112 K N -1.468 118.836 120.400 -0.161 0.000 2.556 112 K HA 0.367 4.687 4.320 -0.000 0.000 0.274 112 K C -1.634 174.951 176.600 -0.024 0.000 0.966 112 K CA -0.911 55.310 56.287 -0.111 0.000 0.865 112 K CB 0.919 33.259 32.500 -0.267 0.000 1.444 112 K HN 0.128 nan 8.250 nan 0.000 0.433 113 W N 1.823 123.274 121.300 0.252 0.000 2.223 113 W HA 0.018 4.677 4.660 -0.000 0.000 0.334 113 W C 1.277 177.891 176.519 0.158 0.000 1.334 113 W CA 0.241 57.693 57.345 0.179 0.000 1.246 113 W CB 0.866 30.407 29.460 0.134 0.000 1.184 113 W HN 0.802 nan 8.180 nan 0.000 0.563 114 S N 1.277 117.177 115.700 0.333 0.000 2.593 114 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 114 S C 0.123 174.824 174.600 0.168 0.000 0.966 114 S CA -0.232 58.085 58.200 0.196 0.000 0.914 114 S CB -0.367 62.909 63.200 0.127 0.000 0.776 114 S HN 0.509 nan 8.310 nan 0.000 0.523 115 K N -0.416 120.098 120.400 0.189 0.000 2.435 115 K HA 0.529 4.848 4.320 -0.000 0.000 0.251 115 K C -0.031 176.568 176.600 -0.001 0.000 0.954 115 K CA -1.046 55.282 56.287 0.068 0.000 0.820 115 K CB 1.141 33.654 32.500 0.022 0.000 1.292 115 K HN -0.183 nan 8.250 nan 0.000 0.436 116 M N 0.518 120.077 119.600 -0.069 0.000 2.510 116 M HA 0.098 4.578 4.480 -0.000 0.000 0.256 116 M C -0.241 175.871 176.300 -0.313 0.000 1.132 116 M CA 0.440 55.639 55.300 -0.168 0.000 1.105 116 M CB -0.642 31.898 32.600 -0.099 0.000 1.375 116 M HN 0.557 nan 8.290 nan 0.000 0.477 117 N N 2.010 120.554 118.700 -0.260 0.000 2.500 117 N HA 0.398 5.137 4.740 -0.000 0.000 0.236 117 N C -0.911 174.382 175.510 -0.363 0.000 1.022 117 N CA 0.003 52.871 53.050 -0.303 0.000 0.935 117 N CB 1.539 39.913 38.487 -0.189 0.000 1.147 117 N HN 0.208 nan 8.380 nan 0.000 0.512 118 L N 1.197 122.103 121.223 -0.529 0.000 2.344 118 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 118 L C 0.962 177.628 176.870 -0.340 0.000 1.035 118 L CA -0.794 53.726 54.840 -0.533 0.000 0.807 118 L CB 1.620 43.231 42.059 -0.745 0.000 1.237 118 L HN 0.370 nan 8.230 nan 0.000 0.442 119 T N -1.556 112.828 114.554 -0.284 0.000 2.918 119 T HA 0.679 5.029 4.350 -0.000 0.000 0.286 119 T C -0.794 173.808 174.700 -0.163 0.000 1.026 119 T CA -0.643 61.326 62.100 -0.219 0.000 1.031 119 T CB 1.667 70.418 68.868 -0.196 0.000 1.046 119 T HN 0.523 nan 8.240 nan 0.000 0.479 120 Y N -0.629 119.495 120.300 -0.294 0.000 2.581 120 Y HA 0.828 5.378 4.550 -0.001 0.000 0.345 120 Y C -0.702 175.090 175.900 -0.181 0.000 1.036 120 Y CA -1.570 56.368 58.100 -0.269 0.000 1.042 120 Y CB 1.827 40.028 38.460 -0.432 0.000 1.289 120 Y HN 0.952 nan 8.280 nan 0.000 0.471 121 R N 2.875 123.368 120.500 -0.011 0.000 2.533 121 R HA 0.576 4.916 4.340 -0.000 0.000 0.288 121 R C -2.015 174.297 176.300 0.019 0.000 1.039 121 R CA -0.746 55.309 56.100 -0.074 0.000 0.909 121 R CB 1.474 31.736 30.300 -0.063 0.000 1.195 121 R HN 0.963 nan 8.270 nan 0.000 0.438 122 I N 5.786 126.361 120.570 0.007 0.000 2.269 122 I HA 0.073 4.242 4.170 -0.000 0.000 0.293 122 I C 1.282 177.383 176.117 -0.028 0.000 1.106 122 I CA -0.327 60.952 61.300 -0.036 0.000 1.248 122 I CB 1.513 39.481 38.000 -0.053 0.000 1.444 122 I HN 0.535 nan 8.210 nan 0.000 0.497 123 V N 6.055 125.965 119.914 -0.007 0.000 2.427 123 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 123 V C 0.909 177.061 176.094 0.096 0.000 1.051 123 V CA 1.611 63.940 62.300 0.047 0.000 1.048 123 V CB -1.021 30.824 31.823 0.038 0.000 0.666 123 V HN 0.982 nan 8.190 nan 0.000 0.456 124 N N -2.487 116.258 118.700 0.075 0.000 3.277 124 N HA 0.365 5.105 4.740 -0.000 0.000 0.278 124 N C -1.970 173.586 175.510 0.077 0.000 1.544 124 N CA -0.771 52.385 53.050 0.177 0.000 0.869 124 N CB 1.626 40.224 38.487 0.186 0.000 1.584 124 N HN 0.011 nan 8.380 nan 0.000 0.564 125 Y N -0.276 120.028 120.300 0.005 0.000 2.477 125 Y HA 0.350 4.900 4.550 -0.000 0.000 0.347 125 Y C 0.428 175.987 175.900 -0.568 0.000 0.981 125 Y CA -0.613 57.316 58.100 -0.284 0.000 1.033 125 Y CB 2.222 40.407 38.460 -0.459 0.000 1.245 125 Y HN 0.558 nan 8.280 nan 0.000 0.455 126 T N 3.643 117.524 114.554 -1.122 0.000 2.926 126 T HA 0.107 4.457 4.350 -0.000 0.000 0.307 126 T C -1.698 172.825 174.700 -0.296 0.000 1.059 126 T CA -1.187 60.421 62.100 -0.820 0.000 1.122 126 T CB 0.621 68.903 68.868 -0.976 0.000 0.972 126 T HN 0.452 nan 8.240 nan 0.000 0.545 127 P HA 0.054 nan 4.420 nan 0.000 0.223 127 P C 0.745 178.020 177.300 -0.041 0.000 1.151 127 P CA 0.546 63.612 63.100 -0.057 0.000 0.787 127 P CB 0.188 31.875 31.700 -0.021 0.000 0.788 128 D N -1.281 119.096 120.400 -0.037 0.000 2.317 128 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 128 D C 0.926 177.223 176.300 -0.005 0.000 0.966 128 D CA 1.031 55.031 54.000 -0.000 0.000 0.876 128 D CB 0.065 40.900 40.800 0.058 0.000 0.927 128 D HN 0.259 nan 8.370 nan 0.000 0.519 129 M N -0.656 118.925 119.600 -0.033 0.000 2.619 129 M HA 0.205 4.684 4.480 -0.000 0.000 0.297 129 M C -0.023 176.269 176.300 -0.013 0.000 1.229 129 M CA -0.759 54.527 55.300 -0.024 0.000 0.860 129 M CB 2.632 35.208 32.600 -0.040 0.000 1.741 129 M HN -0.263 nan 8.290 nan 0.000 0.462 130 T N -3.225 111.336 114.554 0.012 0.000 2.813 130 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 130 T C 0.968 175.720 174.700 0.088 0.000 1.036 130 T CA -0.215 61.917 62.100 0.052 0.000 1.044 130 T CB 0.491 69.380 68.868 0.035 0.000 0.993 130 T HN 0.660 nan 8.240 nan 0.000 0.535 131 H N 0.339 119.351 119.070 -0.097 0.000 2.353 131 H HA -0.131 4.424 4.556 -0.000 0.000 0.298 131 H C 2.577 177.939 175.328 0.056 0.000 1.103 131 H CA 1.801 57.766 56.048 -0.139 0.000 1.293 131 H CB -0.158 29.373 29.762 -0.385 0.000 1.372 131 H HN 0.730 nan 8.280 nan 0.000 0.501 132 S N 0.331 116.117 115.700 0.144 0.000 2.356 132 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 132 S C 1.971 176.612 174.600 0.067 0.000 1.032 132 S CA 1.320 59.580 58.200 0.100 0.000 1.005 132 S CB -0.073 63.159 63.200 0.054 0.000 0.867 132 S HN 0.438 nan 8.310 nan 0.000 0.449 133 E N -0.022 120.199 120.200 0.035 0.000 2.070 133 E HA -0.133 4.216 4.350 -0.000 0.000 0.197 133 E C 2.159 178.722 176.600 -0.063 0.000 1.004 133 E CA 1.635 58.029 56.400 -0.010 0.000 0.805 133 E CB -0.290 29.401 29.700 -0.015 0.000 0.744 133 E HN 0.393 nan 8.360 nan 0.000 0.451 134 V N 1.310 121.188 119.914 -0.060 0.000 2.295 134 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 134 V C 2.032 177.980 176.094 -0.243 0.000 1.049 134 V CA 1.975 64.134 62.300 -0.235 0.000 1.024 134 V CB -0.477 31.302 31.823 -0.072 0.000 0.648 134 V HN 0.247 nan 8.190 nan 0.000 0.447 135 E N -0.284 119.968 120.200 0.088 0.000 2.085 135 E HA -0.256 4.093 4.350 -0.000 0.000 0.194 135 E C 2.288 178.969 176.600 0.136 0.000 0.994 135 E CA 1.238 57.762 56.400 0.206 0.000 0.801 135 E CB -0.124 29.737 29.700 0.269 0.000 0.743 135 E HN 0.353 nan 8.360 nan 0.000 0.453 136 K N 0.516 120.946 120.400 0.050 0.000 2.057 136 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 136 K C 1.866 178.457 176.600 -0.015 0.000 1.050 136 K CA 1.162 57.464 56.287 0.024 0.000 0.935 136 K CB -0.712 31.782 32.500 -0.010 0.000 0.715 136 K HN 0.128 nan 8.250 nan 0.000 0.439 137 A N 0.481 123.240 122.820 -0.101 0.000 1.873 137 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 137 A C 2.052 179.654 177.584 0.031 0.000 1.193 137 A CA 1.750 53.723 52.037 -0.107 0.000 0.629 137 A CB -0.878 17.931 19.000 -0.319 0.000 0.826 137 A HN 0.222 nan 8.150 nan 0.000 0.447 138 F N 0.027 120.013 119.950 0.059 0.000 2.186 138 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 138 F C 2.209 178.076 175.800 0.110 0.000 1.090 138 F CA 1.322 59.363 58.000 0.068 0.000 1.307 138 F CB -0.708 38.336 39.000 0.073 0.000 1.019 138 F HN 0.244 nan 8.300 nan 0.000 0.489 139 K N 0.765 121.363 120.400 0.331 0.000 2.026 139 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 139 K C 2.283 179.015 176.600 0.220 0.000 1.048 139 K CA 1.564 58.027 56.287 0.294 0.000 0.929 139 K CB -0.160 32.485 32.500 0.243 0.000 0.713 139 K HN 0.111 nan 8.250 nan 0.000 0.439 140 K N -0.052 120.435 120.400 0.144 0.000 2.097 140 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 140 K C 1.949 178.716 176.600 0.278 0.000 1.049 140 K CA 1.209 57.543 56.287 0.078 0.000 0.933 140 K CB -0.145 32.201 32.500 -0.256 0.000 0.717 140 K HN 0.243 nan 8.250 nan 0.000 0.442 141 A N 0.486 123.524 122.820 0.364 0.000 1.902 141 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 141 A C 1.866 179.521 177.584 0.119 0.000 1.181 141 A CA 1.266 53.434 52.037 0.218 0.000 0.623 141 A CB -0.715 18.338 19.000 0.087 0.000 0.818 141 A HN 0.318 nan 8.150 nan 0.000 0.443 142 F N 0.082 120.086 119.950 0.089 0.000 2.186 142 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 142 F C 2.212 178.011 175.800 -0.003 0.000 1.090 142 F CA 1.592 59.423 58.000 -0.281 0.000 1.307 142 F CB -0.279 38.243 39.000 -0.797 0.000 1.019 142 F HN 0.191 nan 8.300 nan 0.000 0.489 143 K N 0.490 121.037 120.400 0.245 0.000 2.103 143 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 143 K C 2.075 178.778 176.600 0.171 0.000 1.048 143 K CA 1.293 57.711 56.287 0.219 0.000 0.930 143 K CB -0.320 32.279 32.500 0.165 0.000 0.716 143 K HN 0.078 nan 8.250 nan 0.000 0.444 144 V N 0.207 120.171 119.914 0.083 0.000 2.317 144 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 144 V C 1.729 177.727 176.094 -0.159 0.000 1.065 144 V CA 2.328 64.564 62.300 -0.107 0.000 1.049 144 V CB -0.526 31.049 31.823 -0.414 0.000 0.651 144 V HN 0.488 nan 8.190 nan 0.000 0.450 145 W N -0.254 121.172 121.300 0.210 0.000 2.588 145 W HA 0.001 4.661 4.660 -0.000 0.000 0.277 145 W C 2.816 179.494 176.519 0.265 0.000 1.221 145 W CA 0.796 58.280 57.345 0.232 0.000 1.355 145 W CB -0.646 28.962 29.460 0.247 0.000 1.083 145 W HN 0.259 nan 8.180 nan 0.000 0.581 146 S N -0.202 115.820 115.700 0.537 0.000 2.423 146 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 146 S C 1.285 176.025 174.600 0.234 0.000 1.014 146 S CA 1.522 59.954 58.200 0.387 0.000 0.965 146 S CB -0.501 62.956 63.200 0.429 0.000 0.785 146 S HN 0.074 nan 8.310 nan 0.000 0.495 147 D N 1.491 122.016 120.400 0.207 0.000 2.219 147 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 147 D C 1.629 178.006 176.300 0.129 0.000 0.970 147 D CA 1.367 55.453 54.000 0.142 0.000 0.851 147 D CB 0.066 40.935 40.800 0.114 0.000 0.943 147 D HN 0.597 nan 8.370 nan 0.000 0.488 148 V N -2.761 117.251 119.914 0.163 0.000 3.159 148 V HA 0.380 4.500 4.120 -0.000 0.000 0.333 148 V C 0.244 176.448 176.094 0.182 0.000 1.424 148 V CA 0.163 62.556 62.300 0.154 0.000 1.125 148 V CB 0.117 32.029 31.823 0.149 0.000 1.075 148 V HN 0.054 nan 8.190 nan 0.000 0.482 149 T N -3.774 110.890 114.554 0.183 0.000 2.787 149 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 149 T C -2.729 172.033 174.700 0.104 0.000 1.221 149 T CA -0.979 61.223 62.100 0.170 0.000 1.006 149 T CB 1.496 70.488 68.868 0.206 0.000 1.328 149 T HN -0.025 nan 8.240 nan 0.000 0.509 150 P HA 0.275 nan 4.420 nan 0.000 0.241 150 P C 0.185 177.448 177.300 -0.061 0.000 1.191 150 P CA -0.024 63.090 63.100 0.023 0.000 0.771 150 P CB -0.165 31.558 31.700 0.038 0.000 0.929 151 L N 0.778 121.926 121.223 -0.125 0.000 2.490 151 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 151 L C 0.674 177.315 176.870 -0.380 0.000 1.201 151 L CA 0.557 55.181 54.840 -0.361 0.000 0.869 151 L CB -0.083 41.686 42.059 -0.483 0.000 1.123 151 L HN 0.022 nan 8.230 nan 0.000 0.484 152 N N 3.061 121.429 118.700 -0.553 0.000 2.269 152 N HA 0.548 5.287 4.740 -0.000 0.000 0.304 152 N C -1.241 173.857 175.510 -0.686 0.000 1.072 152 N CA -0.440 52.367 53.050 -0.406 0.000 0.802 152 N CB 2.130 40.496 38.487 -0.202 0.000 1.348 152 N HN 0.209 nan 8.380 nan 0.000 0.484 153 F N 0.079 119.945 119.950 -0.140 0.000 2.518 153 F HA 0.378 4.905 4.527 -0.001 0.000 0.323 153 F C 0.469 176.189 175.800 -0.134 0.000 1.129 153 F CA -0.486 57.373 58.000 -0.235 0.000 0.920 153 F CB 2.111 40.843 39.000 -0.446 0.000 1.160 153 F HN 0.078 nan 8.300 nan 0.000 0.440 154 T N 3.169 117.695 114.554 -0.047 0.000 2.829 154 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 154 T C -0.507 173.936 174.700 -0.429 0.000 0.999 154 T CA -0.746 61.267 62.100 -0.146 0.000 0.983 154 T CB 1.513 70.296 68.868 -0.141 0.000 0.968 154 T HN 0.511 nan 8.240 nan 0.000 0.446 155 R N 3.396 123.555 120.500 -0.569 0.000 2.297 155 R HA 0.533 4.873 4.340 -0.000 0.000 0.308 155 R C -0.962 175.037 176.300 -0.502 0.000 1.029 155 R CA -0.468 55.051 56.100 -0.969 0.000 0.929 155 R CB 0.355 30.159 30.300 -0.827 0.000 1.046 155 R HN 0.554 nan 8.270 nan 0.000 0.461 156 L N 3.896 124.842 121.223 -0.460 0.000 2.325 156 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 156 L C 1.146 177.871 176.870 -0.243 0.000 1.023 156 L CA -0.807 53.898 54.840 -0.226 0.000 0.811 156 L CB 1.891 43.861 42.059 -0.148 0.000 1.249 156 L HN 0.752 nan 8.230 nan 0.000 0.431 157 H N 0.378 119.411 119.070 -0.061 0.000 2.520 157 H HA 0.115 4.671 4.556 -0.000 0.000 0.279 157 H C -0.658 174.676 175.328 0.011 0.000 0.990 157 H CA 0.476 56.520 56.048 -0.006 0.000 1.288 157 H CB 0.799 30.566 29.762 0.009 0.000 1.446 157 H HN 0.696 nan 8.280 nan 0.000 0.538 158 D N -1.376 119.083 120.400 0.098 0.000 2.570 158 D HA 0.475 5.115 4.640 -0.000 0.000 0.244 158 D C 0.450 176.766 176.300 0.027 0.000 1.178 158 D CA -0.270 53.767 54.000 0.061 0.000 0.881 158 D CB 2.092 42.930 40.800 0.064 0.000 1.453 158 D HN 0.227 nan 8.370 nan 0.000 0.447 159 G N -0.379 108.436 108.800 0.025 0.000 2.693 159 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.226 159 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.226 159 G C -0.386 174.519 174.900 0.008 0.000 1.354 159 G CA -0.313 44.797 45.100 0.016 0.000 0.873 159 G HN 1.074 nan 8.290 nan 0.000 0.562 160 I N -0.930 119.644 120.570 0.007 0.000 2.441 160 I HA 0.769 4.938 4.170 -0.000 0.000 0.287 160 I C 0.675 176.785 176.117 -0.012 0.000 1.049 160 I CA -0.078 61.226 61.300 0.006 0.000 1.381 160 I CB 0.802 38.815 38.000 0.020 0.000 1.409 160 I HN 1.614 nan 8.210 nan 0.000 0.523 161 A N 4.093 126.903 122.820 -0.017 0.000 2.386 161 A HA 0.567 4.887 4.320 -0.000 0.000 0.308 161 A C 0.522 178.093 177.584 -0.023 0.000 1.128 161 A CA -0.614 51.395 52.037 -0.046 0.000 0.789 161 A CB 0.812 19.770 19.000 -0.071 0.000 1.325 161 A HN 0.756 nan 8.150 nan 0.000 0.437 162 D N 0.113 120.468 120.400 -0.075 0.000 2.084 162 D HA -0.053 4.587 4.640 -0.000 0.000 0.194 162 D C 0.323 176.646 176.300 0.037 0.000 0.990 162 D CA 1.738 55.696 54.000 -0.069 0.000 0.826 162 D CB -0.005 40.540 40.800 -0.426 0.000 0.971 162 D HN 0.496 nan 8.370 nan 0.000 0.453 163 I N 2.160 122.726 120.570 -0.007 0.000 2.337 163 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 163 I C -0.105 176.059 176.117 0.078 0.000 1.041 163 I CA -0.342 61.004 61.300 0.078 0.000 1.199 163 I CB 0.903 38.936 38.000 0.055 0.000 1.370 163 I HN -0.247 nan 8.210 nan 0.000 0.470 164 M N 7.177 126.823 119.600 0.076 0.000 2.144 164 M HA 0.459 4.939 4.480 -0.000 0.000 0.356 164 M C -0.357 175.990 176.300 0.079 0.000 1.217 164 M CA -0.202 55.131 55.300 0.055 0.000 1.087 164 M CB 1.182 33.798 32.600 0.027 0.000 1.609 164 M HN 0.383 nan 8.290 nan 0.000 0.467 165 I N 2.863 123.452 120.570 0.032 0.000 2.404 165 I HA 0.457 4.626 4.170 -0.000 0.000 0.293 165 I C 0.090 176.176 176.117 -0.051 0.000 0.992 165 I CA -0.232 61.048 61.300 -0.033 0.000 1.149 165 I CB 1.752 39.582 38.000 -0.283 0.000 1.315 165 I HN 0.771 nan 8.210 nan 0.000 0.446 166 S N 4.665 120.354 115.700 -0.019 0.000 2.607 166 S HA 0.691 5.160 4.470 -0.000 0.000 0.273 166 S C -1.125 173.379 174.600 -0.160 0.000 1.148 166 S CA -0.850 57.321 58.200 -0.047 0.000 0.833 166 S CB 1.586 64.782 63.200 -0.008 0.000 1.130 166 S HN 0.265 nan 8.310 nan 0.000 0.470 167 F N 0.555 120.526 119.950 0.036 0.000 2.458 167 F HA 0.810 5.336 4.527 -0.000 0.000 0.336 167 F C 0.951 176.767 175.800 0.027 0.000 1.114 167 F CA 0.056 58.085 58.000 0.048 0.000 0.987 167 F CB 2.222 41.230 39.000 0.014 0.000 1.130 167 F HN 1.084 nan 8.300 nan 0.000 0.458 168 G N 2.571 111.472 108.800 0.169 0.000 2.695 168 G HA2 0.751 4.711 3.960 -0.000 0.000 0.290 168 G HA3 0.751 4.711 3.960 -0.000 0.000 0.290 168 G C -1.646 173.388 174.900 0.223 0.000 1.410 168 G CA -0.888 44.285 45.100 0.123 0.000 0.844 168 G HN 0.752 nan 8.290 nan 0.000 0.478 169 I N -2.902 117.823 120.570 0.258 0.000 2.892 169 I HA 0.695 4.865 4.170 -0.000 0.000 0.306 169 I C 0.374 176.704 176.117 0.354 0.000 1.078 169 I CA -1.102 60.380 61.300 0.302 0.000 1.032 169 I CB 2.287 40.399 38.000 0.188 0.000 1.229 169 I HN 0.544 nan 8.210 nan 0.000 0.435 170 K N 1.387 122.001 120.400 0.356 0.000 2.004 170 K HA -0.298 4.022 4.320 -0.000 0.000 0.116 170 K C 0.140 176.901 176.600 0.269 0.000 1.340 170 K CA 1.657 58.108 56.287 0.274 0.000 0.509 170 K CB -1.224 31.376 32.500 0.168 0.000 0.538 170 K HN 0.980 nan 8.250 nan 0.000 0.955 171 E N 3.214 123.489 120.200 0.124 0.000 2.217 171 E HA 0.036 4.385 4.350 -0.000 0.000 0.279 171 E C 0.607 177.200 176.600 -0.011 0.000 1.068 171 E CA 0.273 56.660 56.400 -0.022 0.000 0.882 171 E CB 0.054 29.717 29.700 -0.061 0.000 1.039 171 E HN 0.544 nan 8.360 nan 0.000 0.418 172 H N 3.154 122.191 119.070 -0.055 0.000 2.767 172 H HA 0.363 4.918 4.556 -0.000 0.000 0.260 172 H C 0.730 176.006 175.328 -0.087 0.000 1.172 172 H CA 0.076 56.094 56.048 -0.049 0.000 1.048 172 H CB 0.616 30.371 29.762 -0.012 0.000 1.697 172 H HN 0.630 nan 8.280 nan 0.000 0.606 173 G N 2.386 111.001 108.800 -0.309 0.000 2.227 173 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.168 173 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.168 173 G C 0.272 175.101 174.900 -0.118 0.000 1.006 173 G CA 0.231 45.210 45.100 -0.202 0.000 0.684 173 G HN 0.517 nan 8.290 nan 0.000 0.489 174 D N -0.757 119.569 120.400 -0.124 0.000 2.469 174 D HA 0.358 4.997 4.640 -0.000 0.000 0.213 174 D C 1.095 177.479 176.300 0.140 0.000 1.135 174 D CA -0.679 53.453 54.000 0.220 0.000 0.834 174 D CB -0.387 40.814 40.800 0.668 0.000 1.009 174 D HN 0.476 nan 8.370 nan 0.000 0.507 175 F N -0.513 119.395 119.950 -0.070 0.000 3.006 175 F HA -0.253 4.274 4.527 -0.000 0.000 0.289 175 F C -0.638 174.976 175.800 -0.310 0.000 0.772 175 F CA 0.304 58.195 58.000 -0.182 0.000 1.162 175 F CB -2.575 36.302 39.000 -0.206 0.000 1.382 175 F HN 0.119 nan 8.300 nan 0.000 0.406 176 Y N 1.107 121.357 120.300 -0.082 0.000 2.902 176 Y HA 0.369 4.919 4.550 -0.000 0.000 0.353 176 Y C -1.908 173.910 175.900 -0.137 0.000 1.116 176 Y CA -2.700 55.319 58.100 -0.134 0.000 1.222 176 Y CB 0.250 38.507 38.460 -0.339 0.000 1.302 176 Y HN -0.147 nan 8.280 nan 0.000 0.590 177 P HA 0.008 nan 4.420 nan 0.000 0.271 177 P C -0.339 177.050 177.300 0.148 0.000 1.218 177 P CA 0.082 63.200 63.100 0.031 0.000 0.780 177 P CB 0.967 32.704 31.700 0.062 0.000 0.901 178 F N 1.751 121.912 119.950 0.352 0.000 2.399 178 F HA 0.140 4.667 4.527 -0.000 0.000 0.313 178 F C 1.627 177.511 175.800 0.140 0.000 1.202 178 F CA 0.105 58.236 58.000 0.219 0.000 1.192 178 F CB 0.128 39.218 39.000 0.151 0.000 1.256 178 F HN 0.335 nan 8.300 nan 0.000 0.558 179 D N -1.203 119.389 120.400 0.321 0.000 2.535 179 D HA 0.345 4.985 4.640 -0.000 0.000 0.229 179 D C 0.767 177.133 176.300 0.111 0.000 1.238 179 D CA 0.355 54.460 54.000 0.176 0.000 0.824 179 D CB 0.026 40.911 40.800 0.141 0.000 1.045 179 D HN 0.765 nan 8.370 nan 0.000 0.500 180 G N 1.086 109.952 108.800 0.110 0.000 2.693 180 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 180 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 180 G C -2.596 172.304 174.900 0.000 0.000 1.354 180 G CA -0.755 44.376 45.100 0.052 0.000 0.873 180 G HN 0.222 nan 8.290 nan 0.000 0.562 181 P HA 0.345 nan 4.420 nan 0.000 0.263 181 P C 0.692 177.967 177.300 -0.042 0.000 1.175 181 P CA 1.764 64.836 63.100 -0.047 0.000 0.761 181 P CB 0.963 32.642 31.700 -0.035 0.000 0.794 182 S N 2.325 117.988 115.700 -0.062 0.000 3.443 182 S HA -0.078 4.392 4.470 -0.000 0.000 0.635 182 S C 1.021 175.575 174.600 -0.075 0.000 2.555 182 S CA 1.892 60.061 58.200 -0.052 0.000 2.778 182 S CB -1.640 61.558 63.200 -0.005 0.000 0.331 182 S HN 1.211 nan 8.310 nan 0.000 1.765 183 G N 0.533 109.301 108.800 -0.054 0.000 2.565 183 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.295 183 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.295 183 G C 0.160 175.021 174.900 -0.065 0.000 1.165 183 G CA 0.180 45.259 45.100 -0.035 0.000 0.977 183 G HN 1.623 nan 8.290 nan 0.000 0.546 184 L N 1.625 122.846 121.223 -0.003 0.000 2.513 184 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 184 L C 1.765 178.560 176.870 -0.126 0.000 1.187 184 L CA -0.109 54.744 54.840 0.022 0.000 0.895 184 L CB 0.484 42.684 42.059 0.235 0.000 1.147 184 L HN 0.487 nan 8.230 nan 0.000 0.483 185 L N 3.404 124.505 121.223 -0.203 0.000 2.425 185 L HA 0.416 4.756 4.340 -0.000 0.000 0.215 185 L C 0.675 177.397 176.870 -0.246 0.000 1.065 185 L CA 0.264 54.916 54.840 -0.312 0.000 0.842 185 L CB 0.124 41.928 42.059 -0.423 0.000 1.033 185 L HN 0.795 nan 8.230 nan 0.000 0.474 186 A N -0.779 121.919 122.820 -0.203 0.000 2.567 186 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 186 A C -1.542 175.965 177.584 -0.128 0.000 1.048 186 A CA -0.617 51.217 52.037 -0.338 0.000 0.661 186 A CB 0.880 19.497 19.000 -0.639 0.000 1.288 186 A HN 0.309 nan 8.150 nan 0.000 0.424 187 H N -0.917 118.105 119.070 -0.079 0.000 3.017 187 H HA 0.886 5.442 4.556 -0.000 0.000 0.346 187 H C -0.752 174.360 175.328 -0.361 0.000 1.286 187 H CA -0.654 55.263 56.048 -0.218 0.000 1.120 187 H CB 1.670 31.260 29.762 -0.288 0.000 1.860 187 H HN 1.808 nan 8.280 nan 0.000 0.542 188 A N 1.481 124.171 122.820 -0.217 0.000 2.574 188 A HA 0.567 4.886 4.320 -0.000 0.000 0.297 188 A C -1.938 175.441 177.584 -0.342 0.000 1.062 188 A CA -0.765 51.159 52.037 -0.189 0.000 0.686 188 A CB 1.517 20.515 19.000 -0.003 0.000 1.285 188 A HN 0.404 nan 8.150 nan 0.000 0.403 189 F N 1.366 121.237 119.950 -0.131 0.000 2.385 189 F HA 0.541 5.068 4.527 -0.001 0.000 0.336 189 F C -1.875 173.881 175.800 -0.074 0.000 1.100 189 F CA -1.988 55.930 58.000 -0.137 0.000 1.116 189 F CB 0.931 39.881 39.000 -0.084 0.000 1.166 189 F HN 0.279 nan 8.300 nan 0.000 0.511 190 P HA 0.044 nan 4.420 nan 0.000 0.270 190 P C -2.556 174.693 177.300 -0.086 0.000 1.227 190 P CA -0.794 62.291 63.100 -0.025 0.000 0.788 190 P CB -0.206 31.451 31.700 -0.073 0.000 0.926 191 P HA 0.297 nan 4.420 nan 0.000 0.267 191 P C 0.174 177.082 177.300 -0.652 0.000 1.200 191 P CA 0.905 63.516 63.100 -0.815 0.000 0.772 191 P CB 0.186 31.169 31.700 -1.196 0.000 0.855 192 G N 1.590 109.903 108.800 -0.810 0.000 2.368 192 G HA2 0.219 4.179 3.960 -0.000 0.000 0.302 192 G HA3 0.219 4.179 3.960 -0.000 0.000 0.302 192 G C -3.306 171.530 174.900 -0.107 0.000 1.329 192 G CA -0.863 44.028 45.100 -0.348 0.000 0.935 192 G HN 0.382 nan 8.290 nan 0.000 0.590 193 P HA 0.294 nan 4.420 nan 0.000 0.275 193 P C 0.852 178.200 177.300 0.081 0.000 1.266 193 P CA 0.466 63.612 63.100 0.077 0.000 0.793 193 P CB 0.540 32.271 31.700 0.052 0.000 1.074 194 N N -1.090 117.676 118.700 0.110 0.000 1.629 194 N HA -0.338 4.402 4.740 -0.000 0.000 0.153 194 N C 1.263 176.875 175.510 0.170 0.000 0.652 194 N CA 1.920 55.060 53.050 0.150 0.000 1.156 194 N CB -1.862 36.707 38.487 0.136 0.000 1.324 194 N HN 0.533 nan 8.380 nan 0.000 0.449 195 Y N 1.425 121.607 120.300 -0.197 0.000 2.516 195 Y HA 0.118 4.667 4.550 -0.000 0.000 0.291 195 Y C 1.912 177.590 175.900 -0.370 0.000 1.131 195 Y CA -0.105 57.733 58.100 -0.437 0.000 1.281 195 Y CB -0.157 37.759 38.460 -0.907 0.000 1.013 195 Y HN 0.416 nan 8.280 nan 0.000 0.554 196 G N 0.183 108.980 108.800 -0.006 0.000 2.224 196 G HA2 0.243 4.203 3.960 -0.000 0.000 0.239 196 G HA3 0.243 4.203 3.960 -0.000 0.000 0.239 196 G C 1.125 176.157 174.900 0.221 0.000 1.240 196 G CA 0.468 45.611 45.100 0.072 0.000 0.896 196 G HN 0.589 nan 8.290 nan 0.000 0.496 197 G N 2.372 111.348 108.800 0.294 0.000 2.304 197 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.252 197 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.252 197 G C 0.362 175.451 174.900 0.315 0.000 1.014 197 G CA 0.540 45.902 45.100 0.438 0.000 0.619 197 G HN 0.831 nan 8.290 nan 0.000 0.525 198 D N 1.154 121.695 120.400 0.235 0.000 2.382 198 D HA 0.585 5.224 4.640 -0.000 0.000 0.240 198 D C 0.524 176.902 176.300 0.130 0.000 1.146 198 D CA 1.160 55.248 54.000 0.145 0.000 0.897 198 D CB 1.230 42.032 40.800 0.004 0.000 1.197 198 D HN 1.002 nan 8.370 nan 0.000 0.432 199 A N 1.805 124.675 122.820 0.084 0.000 2.359 199 A HA 0.520 4.839 4.320 -0.000 0.000 0.303 199 A C -1.165 176.432 177.584 0.020 0.000 1.066 199 A CA -0.665 51.365 52.037 -0.012 0.000 0.730 199 A CB 0.780 19.865 19.000 0.142 0.000 1.211 199 A HN 0.675 nan 8.150 nan 0.000 0.439 200 H N 0.635 119.587 119.070 -0.196 0.000 2.495 200 H HA 0.595 5.151 4.556 -0.001 0.000 0.348 200 H C -1.560 173.464 175.328 -0.507 0.000 1.113 200 H CA -0.514 55.424 56.048 -0.184 0.000 1.195 200 H CB 1.947 31.688 29.762 -0.035 0.000 1.521 200 H HN 0.579 nan 8.280 nan 0.000 0.509 201 F N 0.982 120.782 119.950 -0.250 0.000 2.482 201 F HA 0.101 4.628 4.527 -0.000 0.000 0.331 201 F C 0.184 175.759 175.800 -0.376 0.000 1.115 201 F CA -0.982 56.762 58.000 -0.427 0.000 0.955 201 F CB 1.479 39.952 39.000 -0.879 0.000 1.136 201 F HN 0.518 nan 8.300 nan 0.000 0.452 202 D N 2.406 122.463 120.400 -0.571 0.000 2.338 202 D HA -0.004 4.635 4.640 -0.000 0.000 0.255 202 D C 0.295 176.689 176.300 0.158 0.000 1.237 202 D CA 0.297 53.862 54.000 -0.725 0.000 0.883 202 D CB 0.626 40.784 40.800 -1.071 0.000 1.087 202 D HN 0.425 nan 8.370 nan 0.000 0.485 203 D N 2.526 123.069 120.400 0.238 0.000 2.325 203 D HA -0.014 4.626 4.640 -0.000 0.000 0.234 203 D C 0.163 176.551 176.300 0.147 0.000 1.122 203 D CA 0.041 54.250 54.000 0.348 0.000 0.850 203 D CB 0.324 41.305 40.800 0.303 0.000 0.921 203 D HN 0.390 nan 8.370 nan 0.000 0.513 204 D N -0.028 120.403 120.400 0.052 0.000 2.339 204 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 204 D C 0.453 176.690 176.300 -0.105 0.000 1.050 204 D CA 0.252 54.247 54.000 -0.009 0.000 0.856 204 D CB 0.620 41.424 40.800 0.007 0.000 0.922 204 D HN 0.228 nan 8.370 nan 0.000 0.518 205 E N 0.271 120.338 120.200 -0.221 0.000 2.314 205 E HA 0.230 4.580 4.350 -0.000 0.000 0.262 205 E C 0.005 176.309 176.600 -0.492 0.000 1.093 205 E CA -0.069 56.058 56.400 -0.455 0.000 0.908 205 E CB 0.767 29.909 29.700 -0.931 0.000 1.091 205 E HN -0.199 nan 8.360 nan 0.000 0.425 206 T N 1.744 116.035 114.554 -0.439 0.000 2.738 206 T HA 0.264 4.614 4.350 -0.000 0.000 0.298 206 T C -0.526 173.953 174.700 -0.368 0.000 0.962 206 T CA -0.427 61.487 62.100 -0.310 0.000 0.972 206 T CB -0.083 68.665 68.868 -0.201 0.000 0.928 206 T HN 0.195 nan 8.240 nan 0.000 0.474 207 W N 1.915 123.216 121.300 0.003 0.000 2.376 207 W HA 0.578 5.237 4.660 -0.001 0.000 0.322 207 W C 0.796 177.298 176.519 -0.029 0.000 1.160 207 W CA -0.502 56.850 57.345 0.012 0.000 1.218 207 W CB 1.278 30.747 29.460 0.014 0.000 1.205 207 W HN 0.403 nan 8.180 nan 0.000 0.559 208 T N 0.252 114.955 114.554 0.248 0.000 2.894 208 T HA 0.197 4.547 4.350 -0.000 0.000 0.309 208 T C 0.471 175.243 174.700 0.120 0.000 1.208 208 T CA -0.586 61.582 62.100 0.113 0.000 1.016 208 T CB 1.505 70.389 68.868 0.027 0.000 1.192 208 T HN 0.275 nan 8.240 nan 0.000 0.491 209 S N 1.137 116.878 115.700 0.068 0.000 2.522 209 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 209 S C 1.257 175.918 174.600 0.103 0.000 0.986 209 S CA 0.878 59.119 58.200 0.068 0.000 0.929 209 S CB -0.053 63.161 63.200 0.023 0.000 0.769 209 S HN 0.749 nan 8.310 nan 0.000 0.529 210 S N 0.956 116.700 115.700 0.074 0.000 3.896 210 S HA 0.310 4.779 4.470 -0.000 0.000 0.187 210 S C 1.277 175.806 174.600 -0.118 0.000 1.007 210 S CA 0.202 58.439 58.200 0.063 0.000 1.499 210 S CB 0.065 63.273 63.200 0.013 0.000 0.986 210 S HN 0.364 nan 8.310 nan 0.000 0.827 211 S N -0.617 114.890 115.700 -0.320 0.000 2.649 211 S HA 0.338 4.808 4.470 -0.000 0.000 0.246 211 S C 0.321 174.709 174.600 -0.352 0.000 1.057 211 S CA -0.346 57.470 58.200 -0.640 0.000 1.051 211 S CB -0.357 62.316 63.200 -0.877 0.000 1.018 211 S HN 0.396 nan 8.310 nan 0.000 0.569 212 K N 2.269 122.535 120.400 -0.224 0.000 2.155 212 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 212 K C 0.523 176.998 176.600 -0.209 0.000 1.193 212 K CA 0.601 56.774 56.287 -0.190 0.000 1.104 212 K CB -0.651 31.771 32.500 -0.130 0.000 1.558 212 K HN 0.595 nan 8.250 nan 0.000 0.313 213 G N 2.002 110.616 108.800 -0.311 0.000 2.255 213 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.216 213 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.216 213 G C -1.855 172.687 174.900 -0.598 0.000 1.307 213 G CA -0.903 43.938 45.100 -0.431 0.000 1.162 213 G HN 0.283 nan 8.290 nan 0.000 0.494 214 Y N 1.910 121.995 120.300 -0.358 0.000 2.335 214 Y HA 0.494 5.044 4.550 -0.000 0.000 0.339 214 Y C 0.910 176.856 175.900 0.077 0.000 0.987 214 Y CA -0.823 57.029 58.100 -0.413 0.000 1.140 214 Y CB 1.395 39.424 38.460 -0.718 0.000 1.173 214 Y HN 0.524 nan 8.280 nan 0.000 0.486 215 N N 3.944 122.917 118.700 0.455 0.000 2.434 215 N HA -0.080 4.660 4.740 -0.000 0.000 0.268 215 N C 0.901 176.698 175.510 0.479 0.000 1.256 215 N CA 0.051 53.389 53.050 0.481 0.000 0.914 215 N CB 0.697 39.553 38.487 0.615 0.000 1.088 215 N HN 0.804 nan 8.380 nan 0.000 0.478 216 L N 6.903 128.345 121.223 0.365 0.000 2.046 216 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 216 L C 1.916 178.799 176.870 0.022 0.000 1.077 216 L CA 1.636 56.565 54.840 0.147 0.000 0.747 216 L CB -1.025 40.953 42.059 -0.136 0.000 0.896 216 L HN 0.663 nan 8.230 nan 0.000 0.432 217 F N -0.201 119.709 119.950 -0.066 0.000 2.091 217 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 217 F C 2.004 177.731 175.800 -0.122 0.000 1.103 217 F CA 2.030 59.957 58.000 -0.123 0.000 1.228 217 F CB -0.604 38.327 39.000 -0.116 0.000 0.984 217 F HN 0.087 nan 8.300 nan 0.000 0.477 218 L N -0.498 120.484 121.223 -0.402 0.000 2.027 218 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 218 L C 2.433 179.171 176.870 -0.221 0.000 1.074 218 L CA 1.202 55.734 54.840 -0.514 0.000 0.745 218 L CB -0.818 41.170 42.059 -0.118 0.000 0.898 218 L HN 0.055 nan 8.230 nan 0.000 0.433 219 V N -0.002 119.955 119.914 0.072 0.000 2.343 219 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 219 V C 2.754 178.859 176.094 0.018 0.000 1.051 219 V CA 1.689 64.078 62.300 0.149 0.000 1.036 219 V CB -0.968 31.085 31.823 0.384 0.000 0.654 219 V HN 0.472 nan 8.190 nan 0.000 0.451 220 A N 0.294 123.062 122.820 -0.087 0.000 1.883 220 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 220 A C 2.450 179.587 177.584 -0.746 0.000 1.186 220 A CA 2.399 54.178 52.037 -0.432 0.000 0.624 220 A CB -0.910 17.872 19.000 -0.363 0.000 0.822 220 A HN 0.586 nan 8.150 nan 0.000 0.444 221 A N -1.086 121.434 122.820 -0.501 0.000 1.902 221 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 221 A C 1.998 179.615 177.584 0.054 0.000 1.181 221 A CA 2.122 53.984 52.037 -0.291 0.000 0.623 221 A CB -0.940 17.639 19.000 -0.703 0.000 0.818 221 A HN 0.828 nan 8.150 nan 0.000 0.443 222 H N -0.298 118.694 119.070 -0.129 0.000 2.290 222 H HA -0.135 4.421 4.556 -0.001 0.000 0.298 222 H C 2.042 177.269 175.328 -0.168 0.000 1.087 222 H CA 2.018 58.038 56.048 -0.047 0.000 1.291 222 H CB 0.048 29.787 29.762 -0.038 0.000 1.369 222 H HN 0.370 nan 8.280 nan 0.000 0.492 223 E N 0.376 120.538 120.200 -0.062 0.000 2.085 223 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 223 E C 2.355 178.900 176.600 -0.090 0.000 0.994 223 E CA 1.295 57.626 56.400 -0.115 0.000 0.801 223 E CB -0.614 28.910 29.700 -0.292 0.000 0.743 223 E HN 0.627 nan 8.360 nan 0.000 0.453 224 F N 0.592 120.466 119.950 -0.128 0.000 2.269 224 F HA -0.083 4.443 4.527 -0.001 0.000 0.301 224 F C 2.463 178.014 175.800 -0.415 0.000 1.082 224 F CA 0.265 58.129 58.000 -0.226 0.000 1.360 224 F CB -0.399 38.370 39.000 -0.385 0.000 1.041 224 F HN 0.131 nan 8.300 nan 0.000 0.512 225 G N 0.055 108.641 108.800 -0.356 0.000 2.469 225 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.219 225 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.219 225 G C 1.343 175.972 174.900 -0.451 0.000 1.150 225 G CA 1.035 45.672 45.100 -0.773 0.000 0.763 225 G HN 0.332 nan 8.290 nan 0.000 0.561 226 H N 0.775 119.696 119.070 -0.250 0.000 2.353 226 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 226 H C 3.040 178.326 175.328 -0.071 0.000 1.090 226 H CA 1.357 57.290 56.048 -0.191 0.000 1.327 226 H CB -0.579 29.063 29.762 -0.200 0.000 1.383 226 H HN 0.288 nan 8.280 nan 0.000 0.508 227 S N 0.507 116.296 115.700 0.148 0.000 2.419 227 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 227 S C 2.225 177.035 174.600 0.350 0.000 1.019 227 S CA 0.784 59.141 58.200 0.262 0.000 0.982 227 S CB -0.147 63.250 63.200 0.328 0.000 0.789 227 S HN 0.281 nan 8.310 nan 0.000 0.490 228 L N -0.314 121.021 121.223 0.188 0.000 2.529 228 L HA 0.287 4.627 4.340 -0.000 0.000 0.223 228 L C 1.681 178.692 176.870 0.234 0.000 1.113 228 L CA 0.491 55.506 54.840 0.291 0.000 0.861 228 L CB 0.065 42.151 42.059 0.045 0.000 1.012 228 L HN 0.498 nan 8.230 nan 0.000 0.461 229 G N -0.129 108.704 108.800 0.055 0.000 2.227 229 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.168 229 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.168 229 G C 0.014 174.890 174.900 -0.040 0.000 1.006 229 G CA -0.679 44.416 45.100 -0.009 0.000 0.684 229 G HN 0.073 nan 8.290 nan 0.000 0.489 230 L N 1.603 122.780 121.223 -0.077 0.000 2.305 230 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 230 L C 0.541 177.380 176.870 -0.051 0.000 1.085 230 L CA -0.693 54.093 54.840 -0.091 0.000 0.813 230 L CB 1.100 43.054 42.059 -0.175 0.000 1.157 230 L HN 0.166 nan 8.230 nan 0.000 0.436 231 D N 0.739 121.119 120.400 -0.033 0.000 2.478 231 D HA 0.159 4.799 4.640 -0.000 0.000 0.269 231 D C -0.131 176.152 176.300 -0.029 0.000 1.232 231 D CA -0.287 53.687 54.000 -0.043 0.000 1.059 231 D CB 0.579 41.362 40.800 -0.028 0.000 1.104 231 D HN 0.354 nan 8.370 nan 0.000 0.566 232 H N -0.655 118.505 119.070 0.151 0.000 2.790 232 H HA 0.279 4.834 4.556 -0.001 0.000 0.358 232 H C -0.053 175.352 175.328 0.130 0.000 1.103 232 H CA 0.018 56.153 56.048 0.144 0.000 1.426 232 H CB 0.782 30.623 29.762 0.133 0.000 1.424 232 H HN 0.038 nan 8.280 nan 0.000 0.599 233 S N 0.712 116.608 115.700 0.327 0.000 2.608 233 S HA 0.181 4.651 4.470 -0.000 0.000 0.291 233 S C 0.735 175.550 174.600 0.359 0.000 1.146 233 S CA -0.902 57.465 58.200 0.279 0.000 1.043 233 S CB 0.889 64.247 63.200 0.263 0.000 1.037 233 S HN 0.687 nan 8.310 nan 0.000 0.520 234 K N 1.075 121.633 120.400 0.265 0.000 2.393 234 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 234 K C -0.196 176.508 176.600 0.173 0.000 1.026 234 K CA 0.008 56.459 56.287 0.272 0.000 1.064 234 K CB 0.164 32.762 32.500 0.162 0.000 0.833 234 K HN 0.493 nan 8.250 nan 0.000 0.521 235 D N 2.025 122.488 120.400 0.105 0.000 2.338 235 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 235 D C -1.640 174.479 176.300 -0.302 0.000 1.237 235 D CA -2.215 51.752 54.000 -0.055 0.000 0.883 235 D CB 1.325 42.126 40.800 0.002 0.000 1.087 235 D HN -0.044 nan 8.370 nan 0.000 0.485 236 P HA -0.037 nan 4.420 nan 0.000 0.228 236 P C 1.028 177.975 177.300 -0.588 0.000 1.151 236 P CA 0.536 62.877 63.100 -1.264 0.000 0.770 236 P CB 0.289 31.495 31.700 -0.823 0.000 0.786 237 G N -0.715 107.917 108.800 -0.279 0.000 3.042 237 G HA2 0.304 4.263 3.960 -0.000 0.000 0.212 237 G HA3 0.304 4.263 3.960 -0.000 0.000 0.212 237 G C 0.613 175.493 174.900 -0.033 0.000 1.166 237 G CA 0.200 45.224 45.100 -0.126 0.000 0.767 237 G HN 0.432 nan 8.290 nan 0.000 0.546 238 A N 0.147 122.978 122.820 0.018 0.000 2.371 238 A HA 0.523 4.843 4.320 -0.000 0.000 0.257 238 A C 1.338 179.051 177.584 0.215 0.000 1.089 238 A CA -0.534 51.575 52.037 0.121 0.000 0.794 238 A CB 0.754 19.852 19.000 0.164 0.000 1.029 238 A HN 0.295 nan 8.150 nan 0.000 0.488 239 L N 1.992 123.347 121.223 0.220 0.000 2.079 239 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 239 L C 1.738 178.847 176.870 0.399 0.000 1.081 239 L CA 1.945 56.958 54.840 0.288 0.000 0.752 239 L CB -0.405 41.816 42.059 0.270 0.000 0.896 239 L HN 0.671 nan 8.230 nan 0.000 0.433 240 M N -0.970 118.823 119.600 0.321 0.000 2.628 240 M HA 0.046 4.526 4.480 -0.000 0.000 0.232 240 M C 0.130 176.721 176.300 0.485 0.000 1.128 240 M CA -0.283 55.164 55.300 0.245 0.000 1.040 240 M CB -1.491 31.163 32.600 0.092 0.000 1.608 240 M HN 0.116 nan 8.290 nan 0.000 0.507 241 F N 3.982 124.105 119.950 0.288 0.000 2.495 241 F HA 0.221 4.748 4.527 -0.001 0.000 0.365 241 F C -1.425 174.481 175.800 0.176 0.000 1.090 241 F CA -2.192 55.927 58.000 0.199 0.000 1.235 241 F CB 0.723 39.789 39.000 0.110 0.000 1.119 241 F HN 0.005 nan 8.300 nan 0.000 0.562 242 P HA 0.096 nan 4.420 nan 0.000 0.258 242 P C -0.456 176.567 177.300 -0.462 0.000 1.403 242 P CA 0.858 63.636 63.100 -0.537 0.000 0.826 242 P CB -0.338 30.869 31.700 -0.823 0.000 1.414 243 I N -0.185 120.170 120.570 -0.358 0.000 2.406 243 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 243 I C 0.035 176.219 176.117 0.112 0.000 0.999 243 I CA -1.467 59.795 61.300 -0.063 0.000 1.124 243 I CB 1.510 39.549 38.000 0.065 0.000 1.289 243 I HN -0.139 nan 8.210 nan 0.000 0.441 244 Y N 6.834 127.145 120.300 0.018 0.000 2.442 244 Y HA 0.357 4.907 4.550 -0.001 0.000 0.330 244 Y C 0.269 176.261 175.900 0.154 0.000 1.129 244 Y CA 0.138 58.295 58.100 0.095 0.000 1.365 244 Y CB 0.694 39.250 38.460 0.161 0.000 1.233 244 Y HN 0.654 nan 8.280 nan 0.000 0.529 245 T N 3.134 117.427 114.554 -0.436 0.000 2.894 245 T HA 0.262 4.612 4.350 -0.000 0.000 0.309 245 T C -1.729 172.699 174.700 -0.453 0.000 1.208 245 T CA -0.829 61.098 62.100 -0.289 0.000 1.016 245 T CB 0.971 69.813 68.868 -0.043 0.000 1.192 245 T HN 0.628 nan 8.240 nan 0.000 0.491 246 Y N 2.565 122.687 120.300 -0.298 0.000 2.417 246 Y HA 0.531 5.080 4.550 -0.001 0.000 0.336 246 Y C 0.211 176.087 175.900 -0.039 0.000 0.961 246 Y CA -0.166 57.833 58.100 -0.168 0.000 1.215 246 Y CB 0.699 39.157 38.460 -0.004 0.000 1.120 246 Y HN 1.076 nan 8.280 nan 0.000 0.499 247 T N 1.182 115.441 114.554 -0.492 0.000 2.807 247 T HA 0.898 5.248 4.350 -0.000 0.000 0.277 247 T C 0.441 174.930 174.700 -0.352 0.000 1.006 247 T CA -0.310 61.607 62.100 -0.306 0.000 1.006 247 T CB 1.799 70.600 68.868 -0.112 0.000 1.274 247 T HN 0.794 nan 8.240 nan 0.000 0.569 248 G N 0.446 109.164 108.800 -0.138 0.000 2.535 248 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.095 248 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.095 248 G C 0.749 175.651 174.900 0.003 0.000 2.409 248 G CA 0.372 45.452 45.100 -0.033 0.000 1.254 248 G HN 0.761 nan 8.290 nan 0.000 0.367 249 K N 0.753 121.158 120.400 0.009 0.000 2.067 249 K HA 0.337 4.657 4.320 -0.000 0.000 0.203 249 K C 2.549 179.140 176.600 -0.015 0.000 1.048 249 K CA 2.008 58.276 56.287 -0.030 0.000 0.954 249 K CB -0.110 32.402 32.500 0.020 0.000 0.737 249 K HN 0.277 nan 8.250 nan 0.000 0.444 250 S N -0.467 115.240 115.700 0.012 0.000 2.458 250 S HA 0.082 4.552 4.470 -0.000 0.000 0.223 250 S C -0.061 174.377 174.600 -0.269 0.000 1.019 250 S CA 0.099 58.233 58.200 -0.111 0.000 0.937 250 S CB -0.105 63.017 63.200 -0.131 0.000 0.788 250 S HN 0.313 nan 8.310 nan 0.000 0.511 251 H N -0.795 118.281 119.070 0.009 0.000 2.524 251 H HA 0.371 4.927 4.556 -0.001 0.000 0.353 251 H C -1.440 173.941 175.328 0.089 0.000 1.136 251 H CA -0.639 55.426 56.048 0.028 0.000 1.193 251 H CB 1.404 31.166 29.762 -0.000 0.000 1.558 251 H HN 0.172 nan 8.280 nan 0.000 0.515 252 F N 3.763 123.767 119.950 0.090 0.000 2.458 252 F HA 0.354 4.880 4.527 -0.001 0.000 0.336 252 F C -0.489 175.349 175.800 0.064 0.000 1.114 252 F CA -1.118 56.940 58.000 0.097 0.000 0.987 252 F CB 1.200 40.346 39.000 0.243 0.000 1.130 252 F HN 0.497 nan 8.300 nan 0.000 0.458 253 M N 8.179 127.331 119.600 -0.748 0.000 2.190 253 M HA 0.463 4.943 4.480 -0.000 0.000 0.312 253 M C -2.080 173.708 176.300 -0.853 0.000 0.990 253 M CA -0.807 54.172 55.300 -0.535 0.000 0.927 253 M CB 1.521 33.948 32.600 -0.288 0.000 1.571 253 M HN 0.583 nan 8.290 nan 0.000 0.427 254 L N 7.326 128.251 121.223 -0.497 0.000 2.477 254 L HA 0.446 4.785 4.340 -0.000 0.000 0.272 254 L C -2.267 174.467 176.870 -0.227 0.000 1.157 254 L CA -0.654 53.992 54.840 -0.323 0.000 0.889 254 L CB -0.163 41.809 42.059 -0.146 0.000 1.158 254 L HN 0.595 nan 8.230 nan 0.000 0.473 255 P HA 0.047 nan 4.420 nan 0.000 0.268 255 P C 0.021 177.301 177.300 -0.034 0.000 1.208 255 P CA -0.138 62.901 63.100 -0.102 0.000 0.777 255 P CB 0.547 32.213 31.700 -0.057 0.000 0.875 256 D N 0.666 121.051 120.400 -0.024 0.000 2.149 256 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 256 D C 1.391 177.715 176.300 0.040 0.000 0.990 256 D CA 1.494 55.498 54.000 0.006 0.000 0.839 256 D CB -0.469 40.331 40.800 -0.001 0.000 0.948 256 D HN 0.532 nan 8.370 nan 0.000 0.460 257 D N 0.304 120.731 120.400 0.045 0.000 2.144 257 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 257 D C 1.370 177.741 176.300 0.118 0.000 0.984 257 D CA 1.076 55.119 54.000 0.073 0.000 0.834 257 D CB 0.161 41.003 40.800 0.071 0.000 0.955 257 D HN 0.090 nan 8.370 nan 0.000 0.465 258 D N -0.123 120.363 120.400 0.142 0.000 2.149 258 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 258 D C 2.372 178.841 176.300 0.282 0.000 0.972 258 D CA 1.306 55.456 54.000 0.250 0.000 0.835 258 D CB -0.095 40.861 40.800 0.260 0.000 0.966 258 D HN 0.364 nan 8.370 nan 0.000 0.476 259 V N -0.454 119.563 119.914 0.173 0.000 2.427 259 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 259 V C 2.136 178.327 176.094 0.162 0.000 1.051 259 V CA 1.365 63.767 62.300 0.170 0.000 1.048 259 V CB -0.862 31.017 31.823 0.092 0.000 0.666 259 V HN 0.004 nan 8.190 nan 0.000 0.456 260 Q N 1.207 121.081 119.800 0.123 0.000 2.046 260 Q HA 0.019 4.358 4.340 -0.000 0.000 0.200 260 Q C 2.446 178.513 176.000 0.113 0.000 0.975 260 Q CA 1.828 57.691 55.803 0.100 0.000 0.836 260 Q CB -0.762 28.020 28.738 0.073 0.000 0.896 260 Q HN 0.746 nan 8.270 nan 0.000 0.428 261 G N 1.196 110.075 108.800 0.132 0.000 2.491 261 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 261 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 261 G C 1.397 176.380 174.900 0.138 0.000 1.180 261 G CA 0.989 46.163 45.100 0.123 0.000 0.774 261 G HN 0.294 nan 8.290 nan 0.000 0.562 262 I N 0.354 121.064 120.570 0.234 0.000 2.353 262 I HA -0.048 4.122 4.170 -0.000 0.000 0.248 262 I C 2.865 179.147 176.117 0.275 0.000 1.119 262 I CA 1.228 62.704 61.300 0.293 0.000 1.417 262 I CB -0.136 38.148 38.000 0.473 0.000 1.078 262 I HN 0.237 nan 8.210 nan 0.000 0.421 263 Q N -0.574 119.359 119.800 0.222 0.000 2.224 263 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 263 Q C 2.230 178.291 176.000 0.101 0.000 0.970 263 Q CA 1.488 57.395 55.803 0.172 0.000 0.865 263 Q CB -0.104 28.720 28.738 0.142 0.000 0.922 263 Q HN 0.433 nan 8.270 nan 0.000 0.445 264 S N 0.643 116.386 115.700 0.071 0.000 2.442 264 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 264 S C 1.773 176.345 174.600 -0.046 0.000 1.007 264 S CA 0.784 58.995 58.200 0.018 0.000 0.965 264 S CB 0.032 63.242 63.200 0.018 0.000 0.773 264 S HN 0.300 nan 8.310 nan 0.000 0.504 265 L N -1.535 119.629 121.223 -0.097 0.000 2.200 265 L HA 0.129 4.468 4.340 -0.000 0.000 0.200 265 L C 1.447 178.035 176.870 -0.470 0.000 1.072 265 L CA 1.060 55.682 54.840 -0.365 0.000 0.787 265 L CB -0.237 41.464 42.059 -0.597 0.000 0.957 265 L HN 0.306 nan 8.230 nan 0.000 0.459 266 Y N -0.300 120.042 120.300 0.071 0.000 2.445 266 Y HA 0.434 4.983 4.550 -0.000 0.000 0.247 266 Y C 1.287 177.227 175.900 0.066 0.000 1.129 266 Y CA 0.108 58.252 58.100 0.073 0.000 1.251 266 Y CB 0.357 38.874 38.460 0.095 0.000 1.176 266 Y HN 0.189 nan 8.280 nan 0.000 0.522 267 G N 0.000 108.901 108.800 0.169 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.177 45.100 0.129 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925