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 3kec_1_A 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 SLYGPGD 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 0.000 175.861 175.900 -0.065 0.000 1.272 104 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 104 Y CB 0.000 38.427 38.460 -0.054 0.000 1.050 105 N N 1.086 119.855 118.700 0.116 0.000 2.225 105 N HA 0.660 5.400 4.740 -0.000 0.000 0.298 105 N C -1.432 174.078 175.510 0.000 0.000 1.076 105 N CA -0.645 52.416 53.050 0.018 0.000 0.792 105 N CB 3.162 41.610 38.487 -0.064 0.000 1.498 105 N HN 0.793 nan 8.380 nan 0.000 0.474 106 V N -1.125 118.786 119.914 -0.005 0.000 2.769 106 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 106 V C -0.014 176.020 176.094 -0.100 0.000 1.058 106 V CA -0.877 61.369 62.300 -0.090 0.000 0.952 106 V CB 0.742 32.581 31.823 0.027 0.000 1.019 106 V HN 0.466 nan 8.190 nan 0.000 0.445 107 F N 2.256 122.221 119.950 0.026 0.000 2.563 107 F HA 0.391 4.918 4.527 -0.000 0.000 0.363 107 F C -1.445 174.355 175.800 0.000 0.000 1.123 107 F CA -1.001 57.003 58.000 0.007 0.000 1.307 107 F CB 0.073 39.072 39.000 -0.002 0.000 1.115 107 F HN 0.418 nan 8.300 nan 0.000 0.592 108 P HA 0.160 nan 4.420 nan 0.000 0.271 108 P C 0.048 177.386 177.300 0.063 0.000 1.216 108 P CA -0.190 62.963 63.100 0.089 0.000 0.776 108 P CB 0.758 32.488 31.700 0.050 0.000 0.881 109 R N 0.173 120.691 120.500 0.031 0.000 2.093 109 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 109 R C 0.378 176.663 176.300 -0.025 0.000 1.101 109 R CA 0.992 57.097 56.100 0.009 0.000 0.979 109 R CB -0.281 30.023 30.300 0.006 0.000 0.877 109 R HN 0.488 nan 8.270 nan 0.000 0.441 110 T N 1.634 116.163 114.554 -0.042 0.000 2.799 110 T HA 0.297 4.647 4.350 -0.000 0.000 0.286 110 T C 0.029 174.668 174.700 -0.102 0.000 0.973 110 T CA -0.479 61.576 62.100 -0.075 0.000 1.035 110 T CB 1.435 70.247 68.868 -0.094 0.000 0.932 110 T HN 0.054 nan 8.240 nan 0.000 0.469 111 L N 5.265 126.416 121.223 -0.121 0.000 2.462 111 L HA 0.311 4.650 4.340 -0.000 0.000 0.283 111 L C 0.662 177.412 176.870 -0.200 0.000 1.166 111 L CA 0.024 54.765 54.840 -0.165 0.000 0.964 111 L CB -0.719 41.249 42.059 -0.151 0.000 1.294 111 L HN 0.643 nan 8.230 nan 0.000 0.449 112 K N 1.161 121.431 120.400 -0.218 0.000 2.533 112 K HA 0.459 4.779 4.320 -0.000 0.000 0.272 112 K C -1.607 174.906 176.600 -0.146 0.000 0.985 112 K CA -1.052 55.131 56.287 -0.173 0.000 0.876 112 K CB 1.090 33.438 32.500 -0.253 0.000 1.452 112 K HN -0.007 nan 8.250 nan 0.000 0.439 113 W N 1.581 123.041 121.300 0.267 0.000 2.266 113 W HA 0.154 4.814 4.660 -0.000 0.000 0.317 113 W C 0.983 177.610 176.519 0.181 0.000 1.310 113 W CA -0.283 57.176 57.345 0.189 0.000 1.207 113 W CB 1.377 30.920 29.460 0.139 0.000 1.199 113 W HN 0.787 nan 8.180 nan 0.000 0.544 114 S N 1.603 117.491 115.700 0.313 0.000 2.634 114 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 114 S C 0.025 174.729 174.600 0.173 0.000 0.952 114 S CA -0.493 57.825 58.200 0.197 0.000 0.930 114 S CB -0.572 62.701 63.200 0.121 0.000 0.780 114 S HN 0.510 nan 8.310 nan 0.000 0.498 115 K N -0.400 120.121 120.400 0.201 0.000 2.426 115 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 115 K C -0.010 176.598 176.600 0.013 0.000 0.941 115 K CA -1.061 55.275 56.287 0.082 0.000 0.808 115 K CB 1.160 33.685 32.500 0.041 0.000 1.265 115 K HN -0.161 nan 8.250 nan 0.000 0.432 116 M N 0.600 120.166 119.600 -0.056 0.000 2.510 116 M HA 0.103 4.583 4.480 -0.000 0.000 0.256 116 M C -0.366 175.761 176.300 -0.287 0.000 1.132 116 M CA 0.399 55.612 55.300 -0.146 0.000 1.105 116 M CB -0.677 31.870 32.600 -0.089 0.000 1.375 116 M HN 0.559 nan 8.290 nan 0.000 0.477 117 N N 1.666 120.214 118.700 -0.252 0.000 2.558 117 N HA 0.458 5.197 4.740 -0.000 0.000 0.242 117 N C -0.996 174.306 175.510 -0.347 0.000 0.979 117 N CA -0.036 52.832 53.050 -0.304 0.000 0.931 117 N CB 1.877 40.249 38.487 -0.191 0.000 1.122 117 N HN 0.190 nan 8.380 nan 0.000 0.508 118 L N 0.940 121.856 121.223 -0.511 0.000 2.322 118 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 118 L C 0.814 177.489 176.870 -0.324 0.000 1.012 118 L CA -0.786 53.752 54.840 -0.503 0.000 0.815 118 L CB 1.855 43.495 42.059 -0.698 0.000 1.295 118 L HN 0.379 nan 8.230 nan 0.000 0.438 119 T N -1.784 112.608 114.554 -0.270 0.000 2.912 119 T HA 0.694 5.043 4.350 -0.000 0.000 0.288 119 T C -0.877 173.755 174.700 -0.114 0.000 1.030 119 T CA -0.654 61.334 62.100 -0.187 0.000 1.020 119 T CB 1.718 70.480 68.868 -0.177 0.000 1.056 119 T HN 0.488 nan 8.240 nan 0.000 0.480 120 Y N -0.596 119.549 120.300 -0.258 0.000 2.576 120 Y HA 0.851 5.401 4.550 -0.001 0.000 0.346 120 Y C -0.630 175.196 175.900 -0.123 0.000 1.018 120 Y CA -1.620 56.356 58.100 -0.206 0.000 1.050 120 Y CB 1.789 40.084 38.460 -0.274 0.000 1.280 120 Y HN 0.973 nan 8.280 nan 0.000 0.474 121 R N 2.661 123.175 120.500 0.023 0.000 2.564 121 R HA 0.567 4.907 4.340 -0.000 0.000 0.284 121 R C -2.033 174.283 176.300 0.027 0.000 1.031 121 R CA -0.757 55.312 56.100 -0.052 0.000 0.904 121 R CB 1.540 31.810 30.300 -0.051 0.000 1.199 121 R HN 0.958 nan 8.270 nan 0.000 0.443 122 I N 5.455 126.022 120.570 -0.005 0.000 2.308 122 I HA 0.082 4.251 4.170 -0.000 0.000 0.293 122 I C 1.235 177.304 176.117 -0.081 0.000 1.078 122 I CA -0.324 60.943 61.300 -0.054 0.000 1.292 122 I CB 1.552 39.459 38.000 -0.155 0.000 1.423 122 I HN 0.485 nan 8.210 nan 0.000 0.493 123 V N 5.543 125.451 119.914 -0.010 0.000 2.488 123 V HA -0.103 4.016 4.120 -0.000 0.000 0.246 123 V C 0.503 176.639 176.094 0.068 0.000 1.046 123 V CA 1.336 63.661 62.300 0.042 0.000 1.053 123 V CB -1.051 30.817 31.823 0.076 0.000 0.679 123 V HN 1.002 nan 8.190 nan 0.000 0.458 124 N N -2.368 116.370 118.700 0.063 0.000 3.039 124 N HA 0.422 5.162 4.740 -0.000 0.000 0.257 124 N C -1.523 174.054 175.510 0.111 0.000 1.497 124 N CA -0.869 52.275 53.050 0.156 0.000 0.861 124 N CB 1.124 39.739 38.487 0.213 0.000 1.479 124 N HN -0.004 nan 8.380 nan 0.000 0.547 125 Y N -1.451 118.938 120.300 0.149 0.000 2.536 125 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 125 Y C 0.523 176.191 175.900 -0.386 0.000 1.000 125 Y CA -0.860 57.201 58.100 -0.064 0.000 1.051 125 Y CB 2.376 40.865 38.460 0.048 0.000 1.259 125 Y HN 0.648 nan 8.280 nan 0.000 0.468 126 T N 2.593 116.659 114.554 -0.813 0.000 2.913 126 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 126 T C -1.757 172.832 174.700 -0.184 0.000 1.029 126 T CA -1.675 60.056 62.100 -0.616 0.000 1.104 126 T CB 0.707 69.076 68.868 -0.832 0.000 0.964 126 T HN 0.436 nan 8.240 nan 0.000 0.532 127 P HA 0.061 nan 4.420 nan 0.000 0.223 127 P C 0.514 177.793 177.300 -0.035 0.000 1.151 127 P CA 0.684 63.763 63.100 -0.035 0.000 0.787 127 P CB 0.162 31.859 31.700 -0.005 0.000 0.788 128 D N -1.530 118.861 120.400 -0.016 0.000 2.277 128 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 128 D C 0.841 177.138 176.300 -0.004 0.000 0.962 128 D CA 1.106 55.115 54.000 0.015 0.000 0.865 128 D CB -0.059 40.798 40.800 0.095 0.000 0.939 128 D HN 0.202 nan 8.370 nan 0.000 0.510 129 M N -0.853 118.726 119.600 -0.034 0.000 2.619 129 M HA 0.263 4.742 4.480 -0.000 0.000 0.297 129 M C -0.063 176.192 176.300 -0.074 0.000 1.229 129 M CA -0.823 54.450 55.300 -0.043 0.000 0.860 129 M CB 2.468 35.045 32.600 -0.038 0.000 1.741 129 M HN -0.215 nan 8.290 nan 0.000 0.462 130 T N -2.737 111.766 114.554 -0.085 0.000 2.748 130 T HA 0.149 4.498 4.350 -0.000 0.000 0.304 130 T C 0.950 175.603 174.700 -0.079 0.000 1.041 130 T CA -0.190 61.821 62.100 -0.148 0.000 1.033 130 T CB 0.415 69.209 68.868 -0.124 0.000 0.995 130 T HN 0.592 nan 8.240 nan 0.000 0.536 131 H N 0.359 119.312 119.070 -0.195 0.000 2.319 131 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 131 H C 2.676 177.986 175.328 -0.029 0.000 1.092 131 H CA 1.873 57.753 56.048 -0.279 0.000 1.302 131 H CB -0.943 28.530 29.762 -0.481 0.000 1.373 131 H HN 0.716 nan 8.280 nan 0.000 0.497 132 S N 0.202 115.953 115.700 0.085 0.000 2.359 132 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 132 S C 2.022 176.649 174.600 0.044 0.000 1.035 132 S CA 1.523 59.764 58.200 0.068 0.000 1.018 132 S CB -0.032 63.185 63.200 0.030 0.000 0.876 132 S HN 0.511 nan 8.310 nan 0.000 0.448 133 E N -0.133 120.072 120.200 0.008 0.000 2.077 133 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 133 E C 2.146 178.702 176.600 -0.073 0.000 0.989 133 E CA 1.359 57.745 56.400 -0.024 0.000 0.800 133 E CB -0.157 29.524 29.700 -0.032 0.000 0.746 133 E HN 0.375 nan 8.360 nan 0.000 0.452 134 V N 1.378 121.251 119.914 -0.069 0.000 2.307 134 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 134 V C 1.982 177.892 176.094 -0.308 0.000 1.045 134 V CA 1.934 64.080 62.300 -0.256 0.000 1.024 134 V CB -0.446 31.348 31.823 -0.048 0.000 0.651 134 V HN 0.221 nan 8.190 nan 0.000 0.449 135 E N -0.043 120.183 120.200 0.043 0.000 2.085 135 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 135 E C 2.283 178.968 176.600 0.142 0.000 0.994 135 E CA 1.405 57.910 56.400 0.175 0.000 0.801 135 E CB -0.156 29.679 29.700 0.225 0.000 0.743 135 E HN 0.549 nan 8.360 nan 0.000 0.453 136 K N 0.294 120.731 120.400 0.062 0.000 2.057 136 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 136 K C 2.138 178.759 176.600 0.035 0.000 1.050 136 K CA 0.976 57.296 56.287 0.056 0.000 0.935 136 K CB -0.090 32.422 32.500 0.019 0.000 0.715 136 K HN 0.063 nan 8.250 nan 0.000 0.439 137 A N 0.901 123.691 122.820 -0.050 0.000 1.883 137 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 137 A C 2.010 179.680 177.584 0.144 0.000 1.186 137 A CA 1.343 53.368 52.037 -0.020 0.000 0.624 137 A CB -0.868 18.020 19.000 -0.187 0.000 0.822 137 A HN 0.267 nan 8.150 nan 0.000 0.444 138 F N -0.456 119.555 119.950 0.101 0.000 2.206 138 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 138 F C 2.433 178.328 175.800 0.159 0.000 1.090 138 F CA 1.262 59.331 58.000 0.114 0.000 1.323 138 F CB -0.050 39.033 39.000 0.138 0.000 1.028 138 F HN 0.180 nan 8.300 nan 0.000 0.492 139 K N 1.227 121.866 120.400 0.398 0.000 2.026 139 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 139 K C 2.158 178.917 176.600 0.265 0.000 1.048 139 K CA 1.434 57.932 56.287 0.351 0.000 0.929 139 K CB -0.135 32.535 32.500 0.283 0.000 0.713 139 K HN 0.075 nan 8.250 nan 0.000 0.439 140 K N -0.037 120.477 120.400 0.190 0.000 2.057 140 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 140 K C 1.971 178.745 176.600 0.289 0.000 1.049 140 K CA 1.185 57.542 56.287 0.117 0.000 0.931 140 K CB -0.138 32.262 32.500 -0.166 0.000 0.714 140 K HN 0.226 nan 8.250 nan 0.000 0.440 141 A N 0.484 123.533 122.820 0.381 0.000 1.902 141 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 141 A C 1.948 179.603 177.584 0.118 0.000 1.181 141 A CA 1.311 53.463 52.037 0.191 0.000 0.623 141 A CB -0.805 18.222 19.000 0.044 0.000 0.818 141 A HN 0.366 nan 8.150 nan 0.000 0.443 142 F N -0.217 119.811 119.950 0.130 0.000 2.186 142 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 142 F C 2.326 178.157 175.800 0.051 0.000 1.090 142 F CA 1.571 59.470 58.000 -0.169 0.000 1.307 142 F CB 0.019 38.645 39.000 -0.623 0.000 1.019 142 F HN 0.164 nan 8.300 nan 0.000 0.489 143 K N 0.579 121.146 120.400 0.278 0.000 2.147 143 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 143 K C 1.944 178.643 176.600 0.165 0.000 1.049 143 K CA 1.062 57.487 56.287 0.230 0.000 0.936 143 K CB -0.201 32.402 32.500 0.171 0.000 0.722 143 K HN 0.076 nan 8.250 nan 0.000 0.446 144 V N 0.238 120.190 119.914 0.063 0.000 2.324 144 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 144 V C 1.677 177.675 176.094 -0.160 0.000 1.060 144 V CA 2.169 64.398 62.300 -0.118 0.000 1.042 144 V CB -0.515 31.058 31.823 -0.418 0.000 0.650 144 V HN 0.482 nan 8.190 nan 0.000 0.450 145 W N -0.071 121.351 121.300 0.204 0.000 2.539 145 W HA -0.032 4.628 4.660 -0.000 0.000 0.281 145 W C 2.831 179.500 176.519 0.251 0.000 1.220 145 W CA 0.835 58.313 57.345 0.221 0.000 1.332 145 W CB -0.535 29.060 29.460 0.225 0.000 1.095 145 W HN 0.276 nan 8.180 nan 0.000 0.571 146 S N -0.330 115.675 115.700 0.508 0.000 2.423 146 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 146 S C 1.293 176.027 174.600 0.222 0.000 1.014 146 S CA 1.438 59.854 58.200 0.360 0.000 0.965 146 S CB -0.494 62.934 63.200 0.379 0.000 0.785 146 S HN 0.075 nan 8.310 nan 0.000 0.495 147 D N 1.569 122.088 120.400 0.199 0.000 2.218 147 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 147 D C 1.738 178.117 176.300 0.132 0.000 0.976 147 D CA 1.428 55.511 54.000 0.139 0.000 0.853 147 D CB 0.016 40.884 40.800 0.114 0.000 0.939 147 D HN 0.600 nan 8.370 nan 0.000 0.481 148 V N -2.824 117.192 119.914 0.170 0.000 3.380 148 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 148 V C 0.373 176.582 176.094 0.191 0.000 1.434 148 V CA 0.292 62.692 62.300 0.166 0.000 1.075 148 V CB 0.215 32.141 31.823 0.170 0.000 0.954 148 V HN 0.058 nan 8.190 nan 0.000 0.444 149 T N -3.541 111.127 114.554 0.191 0.000 2.838 149 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 149 T C -2.734 172.024 174.700 0.096 0.000 1.113 149 T CA -1.345 60.854 62.100 0.165 0.000 1.008 149 T CB 1.690 70.658 68.868 0.166 0.000 1.259 149 T HN -0.003 nan 8.240 nan 0.000 0.520 150 P HA 0.267 nan 4.420 nan 0.000 0.245 150 P C 0.124 177.380 177.300 -0.074 0.000 1.212 150 P CA -0.070 63.038 63.100 0.014 0.000 0.774 150 P CB -0.155 31.566 31.700 0.034 0.000 0.999 151 L N 0.519 121.658 121.223 -0.139 0.000 2.456 151 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 151 L C 0.783 177.405 176.870 -0.412 0.000 1.189 151 L CA 0.324 54.947 54.840 -0.362 0.000 0.846 151 L CB 0.044 41.825 42.059 -0.463 0.000 1.111 151 L HN 0.008 nan 8.230 nan 0.000 0.475 152 N N 2.311 120.628 118.700 -0.637 0.000 2.240 152 N HA 0.572 5.312 4.740 -0.000 0.000 0.302 152 N C -1.351 173.643 175.510 -0.860 0.000 1.106 152 N CA -0.449 52.296 53.050 -0.507 0.000 0.778 152 N CB 2.419 40.749 38.487 -0.261 0.000 1.431 152 N HN 0.215 nan 8.380 nan 0.000 0.479 153 F N 0.102 119.957 119.950 -0.157 0.000 2.539 153 F HA 0.377 4.904 4.527 -0.000 0.000 0.318 153 F C 0.172 175.895 175.800 -0.129 0.000 1.135 153 F CA -0.436 57.409 58.000 -0.259 0.000 0.915 153 F CB 2.147 40.839 39.000 -0.513 0.000 1.176 153 F HN 0.107 nan 8.300 nan 0.000 0.440 154 T N 2.727 117.268 114.554 -0.021 0.000 2.841 154 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 154 T C -0.558 173.893 174.700 -0.416 0.000 1.000 154 T CA -0.788 61.238 62.100 -0.124 0.000 0.977 154 T CB 1.779 70.570 68.868 -0.128 0.000 0.979 154 T HN 0.526 nan 8.240 nan 0.000 0.446 155 R N 2.948 123.099 120.500 -0.582 0.000 2.357 155 R HA 0.591 4.931 4.340 -0.000 0.000 0.296 155 R C -0.912 175.146 176.300 -0.403 0.000 1.052 155 R CA -0.500 55.035 56.100 -0.942 0.000 0.988 155 R CB 0.364 30.164 30.300 -0.834 0.000 1.025 155 R HN 0.558 nan 8.270 nan 0.000 0.469 156 L N 3.796 124.802 121.223 -0.361 0.000 2.334 156 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 156 L C 0.843 177.638 176.870 -0.126 0.000 1.013 156 L CA -0.890 53.877 54.840 -0.122 0.000 0.816 156 L CB 2.031 44.028 42.059 -0.103 0.000 1.278 156 L HN 0.767 nan 8.230 nan 0.000 0.431 157 H N -0.484 118.546 119.070 -0.068 0.000 2.551 157 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 157 H C -0.638 174.684 175.328 -0.011 0.000 0.984 157 H CA 0.058 56.092 56.048 -0.024 0.000 1.164 157 H CB 1.146 30.901 29.762 -0.012 0.000 1.437 157 H HN 0.571 nan 8.280 nan 0.000 0.550 158 D N -1.399 119.049 120.400 0.080 0.000 2.692 158 D HA 0.383 5.023 4.640 -0.000 0.000 0.303 158 D C 0.323 176.631 176.300 0.014 0.000 1.278 158 D CA 0.784 54.811 54.000 0.044 0.000 0.852 158 D CB 1.665 42.491 40.800 0.043 0.000 1.375 158 D HN 0.345 nan 8.370 nan 0.000 0.453 159 G N -0.164 108.642 108.800 0.009 0.000 2.693 159 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 159 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 159 G C -0.780 174.115 174.900 -0.009 0.000 1.354 159 G CA -0.160 44.938 45.100 -0.003 0.000 0.873 159 G HN 0.492 nan 8.290 nan 0.000 0.562 160 I N 1.774 122.334 120.570 -0.016 0.000 2.307 160 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 160 I C 1.119 177.219 176.117 -0.028 0.000 1.021 160 I CA -0.169 61.120 61.300 -0.019 0.000 1.224 160 I CB 0.241 38.229 38.000 -0.021 0.000 1.376 160 I HN 1.041 nan 8.210 nan 0.000 0.470 161 A N 5.452 128.254 122.820 -0.029 0.000 2.264 161 A HA 0.376 4.695 4.320 -0.000 0.000 0.304 161 A C 1.008 178.571 177.584 -0.035 0.000 1.100 161 A CA -0.470 51.537 52.037 -0.050 0.000 0.839 161 A CB 0.596 19.561 19.000 -0.059 0.000 1.121 161 A HN 0.718 nan 8.150 nan 0.000 0.496 162 D N 0.165 120.512 120.400 -0.089 0.000 2.092 162 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 162 D C 0.318 176.630 176.300 0.021 0.000 0.994 162 D CA 1.707 55.649 54.000 -0.098 0.000 0.828 162 D CB -0.074 40.442 40.800 -0.473 0.000 0.963 162 D HN 0.500 nan 8.370 nan 0.000 0.450 163 I N 2.017 122.578 120.570 -0.014 0.000 2.337 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 163 I C -0.091 176.082 176.117 0.093 0.000 1.041 163 I CA -0.331 61.017 61.300 0.079 0.000 1.199 163 I CB 0.892 38.921 38.000 0.047 0.000 1.370 163 I HN -0.248 nan 8.210 nan 0.000 0.470 164 M N 7.292 126.957 119.600 0.109 0.000 2.108 164 M HA 0.442 4.922 4.480 -0.000 0.000 0.354 164 M C -0.349 176.038 176.300 0.146 0.000 1.229 164 M CA -0.169 55.197 55.300 0.110 0.000 1.081 164 M CB 1.001 33.664 32.600 0.105 0.000 1.606 164 M HN 0.374 nan 8.290 nan 0.000 0.467 165 I N 2.979 123.613 120.570 0.108 0.000 2.354 165 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 165 I C 0.175 176.345 176.117 0.087 0.000 0.989 165 I CA -0.264 61.084 61.300 0.081 0.000 1.188 165 I CB 1.665 39.594 38.000 -0.118 0.000 1.342 165 I HN 0.732 nan 8.210 nan 0.000 0.457 166 S N 4.823 120.603 115.700 0.134 0.000 2.618 166 S HA 0.703 5.173 4.470 -0.000 0.000 0.277 166 S C -1.043 173.538 174.600 -0.032 0.000 1.138 166 S CA -0.837 57.423 58.200 0.101 0.000 0.844 166 S CB 1.680 64.957 63.200 0.129 0.000 1.127 166 S HN 0.282 nan 8.310 nan 0.000 0.474 167 F N 0.376 120.417 119.950 0.150 0.000 2.469 167 F HA 0.828 5.354 4.527 -0.000 0.000 0.332 167 F C 0.993 176.869 175.800 0.126 0.000 1.103 167 F CA 0.116 58.208 58.000 0.154 0.000 0.979 167 F CB 2.304 41.373 39.000 0.116 0.000 1.137 167 F HN 1.115 nan 8.300 nan 0.000 0.463 168 G N 2.167 111.132 108.800 0.274 0.000 2.649 168 G HA2 0.693 4.652 3.960 -0.000 0.000 0.290 168 G HA3 0.693 4.652 3.960 -0.000 0.000 0.290 168 G C -1.817 173.235 174.900 0.254 0.000 1.426 168 G CA -0.852 44.380 45.100 0.219 0.000 0.794 168 G HN 0.769 nan 8.290 nan 0.000 0.483 169 I N -3.224 117.518 120.570 0.287 0.000 2.934 169 I HA 0.705 4.875 4.170 -0.000 0.000 0.306 169 I C 0.499 176.840 176.117 0.373 0.000 1.110 169 I CA -1.103 60.387 61.300 0.317 0.000 1.019 169 I CB 2.319 40.436 38.000 0.195 0.000 1.227 169 I HN 0.587 nan 8.210 nan 0.000 0.434 170 K N 1.339 121.962 120.400 0.371 0.000 1.888 170 K HA -0.222 4.097 4.320 -0.000 0.000 0.114 170 K C -0.112 176.657 176.600 0.281 0.000 1.252 170 K CA 1.516 57.967 56.287 0.274 0.000 0.446 170 K CB -1.338 31.263 32.500 0.168 0.000 0.566 170 K HN 0.816 nan 8.250 nan 0.000 0.937 171 E N 2.896 123.187 120.200 0.152 0.000 2.290 171 E HA 0.044 4.394 4.350 -0.000 0.000 0.277 171 E C 0.870 177.535 176.600 0.108 0.000 1.035 171 E CA 0.285 56.713 56.400 0.046 0.000 0.873 171 E CB 0.166 29.863 29.700 -0.006 0.000 1.029 171 E HN 0.630 nan 8.360 nan 0.000 0.419 172 H N 1.159 120.231 119.070 0.003 0.000 3.007 172 H HA 0.294 4.849 4.556 -0.000 0.000 0.251 172 H C 0.606 175.931 175.328 -0.005 0.000 1.188 172 H CA 0.058 56.120 56.048 0.022 0.000 1.017 172 H CB 0.476 30.278 29.762 0.067 0.000 1.805 172 H HN 0.648 nan 8.280 nan 0.000 0.659 173 G N 1.569 110.228 108.800 -0.236 0.000 2.181 173 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.152 173 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.152 173 G C -0.863 173.919 174.900 -0.198 0.000 1.026 173 G CA 0.012 45.026 45.100 -0.145 0.000 0.699 173 G HN 0.809 nan 8.290 nan 0.000 0.497 174 D N -2.137 118.046 120.400 -0.361 0.000 2.851 174 D HA 0.478 5.118 4.640 -0.000 0.000 0.339 174 D C 0.256 176.262 176.300 -0.490 0.000 1.347 174 D CA -1.103 52.677 54.000 -0.367 0.000 0.888 174 D CB -0.160 40.666 40.800 0.042 0.000 1.431 174 D HN -0.058 nan 8.370 nan 0.000 0.509 175 F N -1.188 118.565 119.950 -0.328 0.000 2.731 175 F HA 0.236 4.763 4.527 -0.000 0.000 0.304 175 F C 0.047 175.267 175.800 -0.967 0.000 1.133 175 F CA -0.137 57.486 58.000 -0.627 0.000 1.380 175 F CB 0.103 38.676 39.000 -0.712 0.000 1.079 175 F HN 0.135 nan 8.300 nan 0.000 0.550 176 Y N 0.801 120.935 120.300 -0.277 0.000 2.553 176 Y HA 0.290 4.840 4.550 -0.001 0.000 0.369 176 Y C -2.352 173.239 175.900 -0.514 0.000 0.964 176 Y CA -3.393 54.410 58.100 -0.495 0.000 1.156 176 Y CB -0.608 37.242 38.460 -1.016 0.000 1.218 176 Y HN -0.135 nan 8.280 nan 0.000 0.630 177 P HA -0.004 nan 4.420 nan 0.000 0.269 177 P C -0.266 176.988 177.300 -0.077 0.000 1.215 177 P CA 0.201 63.209 63.100 -0.153 0.000 0.780 177 P CB 1.080 32.737 31.700 -0.072 0.000 0.898 178 F N 1.035 121.126 119.950 0.234 0.000 2.348 178 F HA 0.239 4.765 4.527 -0.000 0.000 0.308 178 F C 1.453 177.304 175.800 0.086 0.000 1.175 178 F CA 0.128 58.213 58.000 0.142 0.000 1.080 178 F CB 0.135 39.211 39.000 0.128 0.000 1.341 178 F HN 0.313 nan 8.300 nan 0.000 0.518 179 D N -1.514 119.062 120.400 0.292 0.000 2.712 179 D HA 0.364 5.004 4.640 -0.000 0.000 0.300 179 D C 0.484 176.838 176.300 0.089 0.000 1.521 179 D CA 0.270 54.358 54.000 0.147 0.000 0.790 179 D CB -0.021 40.846 40.800 0.112 0.000 1.155 179 D HN 0.808 nan 8.370 nan 0.000 0.456 180 G N 0.974 109.826 108.800 0.086 0.000 2.693 180 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 180 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 180 G C -2.630 172.262 174.900 -0.013 0.000 1.354 180 G CA -0.731 44.390 45.100 0.034 0.000 0.873 180 G HN 0.246 nan 8.290 nan 0.000 0.562 181 P HA 0.372 nan 4.420 nan 0.000 0.266 181 P C 0.794 178.072 177.300 -0.037 0.000 1.193 181 P CA 1.304 64.375 63.100 -0.048 0.000 0.770 181 P CB 0.692 32.374 31.700 -0.030 0.000 0.836 182 S N 0.825 116.493 115.700 -0.053 0.000 3.307 182 S HA -0.083 4.387 4.470 -0.000 0.000 0.634 182 S C 1.055 175.593 174.600 -0.104 0.000 2.711 182 S CA 1.412 59.573 58.200 -0.065 0.000 2.940 182 S CB -1.756 61.478 63.200 0.058 0.000 0.331 182 S HN 1.155 nan 8.310 nan 0.000 1.766 183 G N 0.417 109.180 108.800 -0.062 0.000 2.591 183 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.298 183 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.298 183 G C -0.095 174.762 174.900 -0.072 0.000 1.195 183 G CA 0.505 45.581 45.100 -0.039 0.000 0.989 183 G HN 1.680 nan 8.290 nan 0.000 0.551 184 L N 1.713 122.937 121.223 0.002 0.000 2.477 184 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 184 L C 1.587 178.433 176.870 -0.040 0.000 1.157 184 L CA 0.577 55.451 54.840 0.057 0.000 0.889 184 L CB 0.620 42.815 42.059 0.227 0.000 1.158 184 L HN 0.484 nan 8.230 nan 0.000 0.473 185 L N 4.905 126.053 121.223 -0.125 0.000 2.416 185 L HA 0.466 4.806 4.340 -0.000 0.000 0.216 185 L C 0.659 177.488 176.870 -0.067 0.000 1.098 185 L CA 0.446 55.151 54.840 -0.225 0.000 0.840 185 L CB -0.284 41.574 42.059 -0.334 0.000 0.981 185 L HN 0.798 nan 8.230 nan 0.000 0.462 186 A N -0.719 122.118 122.820 0.027 0.000 2.522 186 A HA 0.553 4.872 4.320 -0.000 0.000 0.294 186 A C -1.662 176.030 177.584 0.180 0.000 1.001 186 A CA -0.598 51.437 52.037 -0.004 0.000 0.642 186 A CB 0.740 19.467 19.000 -0.455 0.000 1.326 186 A HN 0.396 nan 8.150 nan 0.000 0.435 187 H N -1.137 117.896 119.070 -0.061 0.000 3.008 187 H HA 0.949 5.505 4.556 -0.000 0.000 0.354 187 H C -0.785 174.300 175.328 -0.406 0.000 1.252 187 H CA -0.429 55.477 56.048 -0.236 0.000 1.117 187 H CB 1.617 31.194 29.762 -0.309 0.000 1.857 187 H HN 1.926 nan 8.280 nan 0.000 0.547 188 A N 1.400 123.875 122.820 -0.575 0.000 2.572 188 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 188 A C -1.830 175.446 177.584 -0.515 0.000 1.072 188 A CA -0.838 50.871 52.037 -0.547 0.000 0.691 188 A CB 1.058 19.940 19.000 -0.196 0.000 1.291 188 A HN 0.465 nan 8.150 nan 0.000 0.404 189 F N 1.211 121.040 119.950 -0.203 0.000 2.379 189 F HA 0.527 5.054 4.527 -0.000 0.000 0.332 189 F C -1.889 173.858 175.800 -0.088 0.000 1.096 189 F CA -1.859 56.055 58.000 -0.143 0.000 1.105 189 F CB 1.163 40.122 39.000 -0.068 0.000 1.189 189 F HN 0.279 nan 8.300 nan 0.000 0.515 190 P HA 0.085 nan 4.420 nan 0.000 0.270 190 P C -2.580 174.655 177.300 -0.108 0.000 1.223 190 P CA -1.020 62.061 63.100 -0.031 0.000 0.785 190 P CB -0.185 31.471 31.700 -0.073 0.000 0.923 191 P HA 0.238 nan 4.420 nan 0.000 0.265 191 P C 0.262 177.151 177.300 -0.685 0.000 1.187 191 P CA 1.031 63.607 63.100 -0.875 0.000 0.766 191 P CB 0.108 31.079 31.700 -1.214 0.000 0.820 192 G N 2.218 110.542 108.800 -0.792 0.000 2.337 192 G HA2 0.329 4.289 3.960 -0.000 0.000 0.298 192 G HA3 0.329 4.289 3.960 -0.000 0.000 0.298 192 G C -3.355 171.480 174.900 -0.108 0.000 1.335 192 G CA -0.820 44.074 45.100 -0.343 0.000 0.875 192 G HN 0.337 nan 8.290 nan 0.000 0.579 193 P HA 0.308 nan 4.420 nan 0.000 0.276 193 P C 0.492 177.794 177.300 0.003 0.000 1.261 193 P CA 0.042 63.168 63.100 0.043 0.000 0.800 193 P CB 0.850 32.570 31.700 0.033 0.000 1.066 194 N N -0.526 118.161 118.700 -0.021 0.000 1.504 194 N HA -0.298 4.442 4.740 -0.000 0.000 0.155 194 N C 1.250 176.646 175.510 -0.191 0.000 0.736 194 N CA 1.736 54.700 53.050 -0.142 0.000 1.095 194 N CB -1.939 36.456 38.487 -0.154 0.000 1.315 194 N HN 0.475 nan 8.380 nan 0.000 0.467 195 Y N 2.035 122.211 120.300 -0.206 0.000 2.352 195 Y HA 0.112 4.661 4.550 -0.001 0.000 0.292 195 Y C 2.051 177.747 175.900 -0.339 0.000 1.136 195 Y CA 1.099 58.935 58.100 -0.441 0.000 1.227 195 Y CB -0.644 37.245 38.460 -0.953 0.000 0.991 195 Y HN 0.496 nan 8.280 nan 0.000 0.545 196 G N -0.286 108.497 108.800 -0.028 0.000 2.224 196 G HA2 0.276 4.236 3.960 -0.000 0.000 0.239 196 G HA3 0.276 4.236 3.960 -0.000 0.000 0.239 196 G C 1.219 176.256 174.900 0.229 0.000 1.240 196 G CA 0.473 45.605 45.100 0.054 0.000 0.896 196 G HN 0.713 nan 8.290 nan 0.000 0.496 197 G N 2.272 111.251 108.800 0.298 0.000 2.304 197 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.252 197 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.252 197 G C 0.339 175.430 174.900 0.317 0.000 1.014 197 G CA 0.498 45.874 45.100 0.461 0.000 0.619 197 G HN 0.837 nan 8.290 nan 0.000 0.525 198 D N 1.271 121.842 120.400 0.285 0.000 2.399 198 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 198 D C 0.525 176.839 176.300 0.023 0.000 1.133 198 D CA 1.200 55.317 54.000 0.195 0.000 0.890 198 D CB 1.268 42.203 40.800 0.225 0.000 1.201 198 D HN 0.944 nan 8.370 nan 0.000 0.432 199 A N 2.347 125.134 122.820 -0.054 0.000 2.356 199 A HA 0.541 4.861 4.320 -0.000 0.000 0.310 199 A C -1.107 176.364 177.584 -0.188 0.000 1.075 199 A CA -0.659 51.235 52.037 -0.238 0.000 0.746 199 A CB 0.787 19.781 19.000 -0.009 0.000 1.221 199 A HN 0.691 nan 8.150 nan 0.000 0.443 200 H N 0.697 119.516 119.070 -0.419 0.000 2.529 200 H HA 0.589 5.145 4.556 -0.000 0.000 0.348 200 H C -1.569 173.567 175.328 -0.320 0.000 1.079 200 H CA -0.478 55.455 56.048 -0.191 0.000 1.198 200 H CB 1.873 31.630 29.762 -0.009 0.000 1.521 200 H HN 0.569 nan 8.280 nan 0.000 0.514 201 F N 0.913 120.796 119.950 -0.112 0.000 2.495 201 F HA 0.119 4.646 4.527 -0.000 0.000 0.327 201 F C 0.291 175.927 175.800 -0.274 0.000 1.103 201 F CA -0.969 56.866 58.000 -0.275 0.000 0.949 201 F CB 1.405 39.947 39.000 -0.763 0.000 1.142 201 F HN 0.509 nan 8.300 nan 0.000 0.457 202 D N 2.180 122.358 120.400 -0.370 0.000 2.336 202 D HA 0.010 4.650 4.640 -0.000 0.000 0.249 202 D C 0.400 176.808 176.300 0.181 0.000 1.213 202 D CA 0.264 53.851 54.000 -0.688 0.000 0.870 202 D CB 0.612 40.804 40.800 -1.014 0.000 1.076 202 D HN 0.447 nan 8.370 nan 0.000 0.483 203 D N 2.418 122.972 120.400 0.256 0.000 2.336 203 D HA -0.055 4.585 4.640 -0.000 0.000 0.229 203 D C 0.351 176.741 176.300 0.150 0.000 1.061 203 D CA 0.117 54.345 54.000 0.380 0.000 0.875 203 D CB 0.370 41.374 40.800 0.339 0.000 0.904 203 D HN 0.412 nan 8.370 nan 0.000 0.525 204 D N 0.259 120.682 120.400 0.039 0.000 2.349 204 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 204 D C 0.388 176.610 176.300 -0.128 0.000 1.029 204 D CA 0.381 54.367 54.000 -0.024 0.000 0.879 204 D CB 0.433 41.228 40.800 -0.007 0.000 0.906 204 D HN 0.226 nan 8.370 nan 0.000 0.528 205 E N 0.201 120.240 120.200 -0.268 0.000 2.349 205 E HA 0.173 4.522 4.350 -0.000 0.000 0.262 205 E C 0.017 176.271 176.600 -0.576 0.000 1.088 205 E CA -0.012 56.058 56.400 -0.550 0.000 0.899 205 E CB 0.721 29.714 29.700 -1.179 0.000 1.044 205 E HN -0.180 nan 8.360 nan 0.000 0.420 206 T N 2.348 116.636 114.554 -0.443 0.000 2.747 206 T HA 0.201 4.551 4.350 -0.000 0.000 0.301 206 T C -0.425 174.082 174.700 -0.322 0.000 0.952 206 T CA -0.349 61.572 62.100 -0.297 0.000 0.983 206 T CB -0.219 68.535 68.868 -0.190 0.000 0.930 206 T HN 0.192 nan 8.240 nan 0.000 0.494 207 W N 3.043 124.353 121.300 0.016 0.000 2.316 207 W HA 0.478 5.138 4.660 -0.000 0.000 0.311 207 W C 1.013 177.523 176.519 -0.016 0.000 1.217 207 W CA -0.704 56.654 57.345 0.023 0.000 1.199 207 W CB 0.927 30.404 29.460 0.028 0.000 1.202 207 W HN 0.597 nan 8.180 nan 0.000 0.528 208 T N -1.665 113.041 114.554 0.254 0.000 2.804 208 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 208 T C 0.118 174.899 174.700 0.135 0.000 1.099 208 T CA -0.831 61.343 62.100 0.123 0.000 1.011 208 T CB 1.405 70.292 68.868 0.031 0.000 1.291 208 T HN 0.296 nan 8.240 nan 0.000 0.523 209 S N -0.093 115.655 115.700 0.081 0.000 2.526 209 S HA 0.567 5.036 4.470 -0.000 0.000 0.245 209 S C 0.350 174.998 174.600 0.080 0.000 1.103 209 S CA -0.044 58.209 58.200 0.090 0.000 1.095 209 S CB -1.013 62.212 63.200 0.043 0.000 0.826 209 S HN 1.274 nan 8.310 nan 0.000 0.468 210 S N 0.507 116.242 115.700 0.058 0.000 2.880 210 S HA 0.559 5.028 4.470 -0.000 0.000 0.308 210 S C 0.757 175.267 174.600 -0.150 0.000 1.195 210 S CA 0.078 58.282 58.200 0.006 0.000 0.866 210 S CB 0.533 63.718 63.200 -0.024 0.000 1.254 210 S HN 0.522 nan 8.310 nan 0.000 0.571 211 S N -0.610 114.922 115.700 -0.280 0.000 2.562 211 S HA 0.275 4.745 4.470 -0.000 0.000 0.221 211 S C 0.871 175.234 174.600 -0.395 0.000 0.975 211 S CA 0.505 58.317 58.200 -0.647 0.000 0.918 211 S CB -1.125 61.808 63.200 -0.444 0.000 0.772 211 S HN 1.196 nan 8.310 nan 0.000 0.531 212 K N 1.332 121.588 120.400 -0.239 0.000 2.202 212 K HA 0.628 4.948 4.320 -0.000 0.000 0.264 212 K C 1.326 177.771 176.600 -0.259 0.000 1.010 212 K CA -0.094 56.066 56.287 -0.211 0.000 0.940 212 K CB -1.146 31.270 32.500 -0.140 0.000 0.983 212 K HN 1.053 nan 8.250 nan 0.000 0.475 213 G N -0.234 108.365 108.800 -0.335 0.000 2.652 213 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.318 213 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.318 213 G C -0.101 174.340 174.900 -0.765 0.000 1.295 213 G CA 1.138 45.942 45.100 -0.493 0.000 0.999 213 G HN 1.186 nan 8.290 nan 0.000 0.548 214 Y N 0.632 120.724 120.300 -0.345 0.000 2.364 214 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 214 Y C 0.515 176.437 175.900 0.036 0.000 0.975 214 Y CA -0.434 57.425 58.100 -0.401 0.000 1.089 214 Y CB 1.667 39.708 38.460 -0.697 0.000 1.192 214 Y HN 0.669 nan 8.280 nan 0.000 0.454 215 N N 3.052 121.961 118.700 0.348 0.000 2.405 215 N HA 0.028 4.767 4.740 -0.000 0.000 0.260 215 N C 0.812 176.606 175.510 0.472 0.000 1.152 215 N CA -0.158 53.144 53.050 0.419 0.000 0.948 215 N CB 0.625 39.422 38.487 0.518 0.000 1.111 215 N HN 0.733 nan 8.380 nan 0.000 0.485 216 L N 5.887 127.348 121.223 0.395 0.000 2.046 216 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 216 L C 1.597 178.506 176.870 0.065 0.000 1.077 216 L CA 1.681 56.620 54.840 0.164 0.000 0.747 216 L CB -0.928 41.061 42.059 -0.117 0.000 0.896 216 L HN 0.771 nan 8.230 nan 0.000 0.432 217 F N -0.742 119.203 119.950 -0.009 0.000 2.091 217 F HA -0.304 4.222 4.527 -0.000 0.000 0.299 217 F C 2.099 177.872 175.800 -0.044 0.000 1.103 217 F CA 1.991 59.957 58.000 -0.056 0.000 1.228 217 F CB -0.346 38.616 39.000 -0.065 0.000 0.984 217 F HN 0.197 nan 8.300 nan 0.000 0.477 218 L N 0.356 121.387 121.223 -0.320 0.000 2.027 218 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 218 L C 2.309 179.120 176.870 -0.098 0.000 1.074 218 L CA 1.582 56.208 54.840 -0.358 0.000 0.745 218 L CB -0.942 41.222 42.059 0.174 0.000 0.898 218 L HN 0.134 nan 8.230 nan 0.000 0.433 219 V N -0.143 119.867 119.914 0.159 0.000 2.343 219 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 219 V C 2.766 178.890 176.094 0.051 0.000 1.051 219 V CA 1.515 63.936 62.300 0.202 0.000 1.036 219 V CB -1.384 30.676 31.823 0.396 0.000 0.654 219 V HN 0.569 nan 8.190 nan 0.000 0.451 220 A N 0.203 122.985 122.820 -0.063 0.000 1.883 220 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 220 A C 2.458 179.554 177.584 -0.815 0.000 1.186 220 A CA 2.248 53.993 52.037 -0.487 0.000 0.624 220 A CB -0.884 17.870 19.000 -0.409 0.000 0.822 220 A HN 0.582 nan 8.150 nan 0.000 0.444 221 A N -0.911 121.607 122.820 -0.504 0.000 1.908 221 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 221 A C 2.017 179.651 177.584 0.082 0.000 1.181 221 A CA 2.216 54.084 52.037 -0.283 0.000 0.627 221 A CB -0.962 17.629 19.000 -0.682 0.000 0.818 221 A HN 0.837 nan 8.150 nan 0.000 0.445 222 H N -0.504 118.516 119.070 -0.082 0.000 2.293 222 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 222 H C 2.030 177.283 175.328 -0.125 0.000 1.082 222 H CA 1.837 57.882 56.048 -0.005 0.000 1.308 222 H CB 0.065 29.841 29.762 0.022 0.000 1.375 222 H HN 0.375 nan 8.280 nan 0.000 0.495 223 E N 0.428 120.624 120.200 -0.007 0.000 2.077 223 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 223 E C 2.289 178.855 176.600 -0.057 0.000 0.989 223 E CA 1.120 57.472 56.400 -0.080 0.000 0.800 223 E CB -0.537 28.968 29.700 -0.325 0.000 0.746 223 E HN 0.634 nan 8.360 nan 0.000 0.452 224 F N 0.610 120.479 119.950 -0.135 0.000 2.293 224 F HA -0.065 4.461 4.527 -0.000 0.000 0.300 224 F C 2.435 177.994 175.800 -0.402 0.000 1.086 224 F CA 0.228 58.086 58.000 -0.238 0.000 1.375 224 F CB -0.341 38.418 39.000 -0.402 0.000 1.045 224 F HN 0.124 nan 8.300 nan 0.000 0.516 225 G N 0.115 108.738 108.800 -0.294 0.000 2.446 225 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 225 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 225 G C 1.345 175.984 174.900 -0.434 0.000 1.168 225 G CA 0.925 45.606 45.100 -0.697 0.000 0.771 225 G HN 0.318 nan 8.290 nan 0.000 0.551 226 H N 0.899 119.835 119.070 -0.224 0.000 2.321 226 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 226 H C 3.052 178.331 175.328 -0.083 0.000 1.087 226 H CA 1.433 57.373 56.048 -0.179 0.000 1.319 226 H CB -0.619 29.025 29.762 -0.196 0.000 1.379 226 H HN 0.286 nan 8.280 nan 0.000 0.501 227 S N 0.557 116.333 115.700 0.127 0.000 2.419 227 S HA -0.085 4.384 4.470 -0.000 0.000 0.235 227 S C 2.220 177.023 174.600 0.339 0.000 1.019 227 S CA 0.778 59.119 58.200 0.235 0.000 0.982 227 S CB -0.164 63.210 63.200 0.290 0.000 0.789 227 S HN 0.290 nan 8.310 nan 0.000 0.490 228 L N -0.177 121.152 121.223 0.176 0.000 2.567 228 L HA 0.278 4.617 4.340 -0.000 0.000 0.225 228 L C 1.677 178.664 176.870 0.194 0.000 1.119 228 L CA 0.479 55.483 54.840 0.273 0.000 0.871 228 L CB 0.013 42.079 42.059 0.011 0.000 1.036 228 L HN 0.512 nan 8.230 nan 0.000 0.459 229 G N -0.127 108.692 108.800 0.032 0.000 2.227 229 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.168 229 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.168 229 G C 0.029 174.901 174.900 -0.047 0.000 1.006 229 G CA -0.668 44.416 45.100 -0.027 0.000 0.684 229 G HN 0.079 nan 8.290 nan 0.000 0.489 230 L N 1.397 122.573 121.223 -0.078 0.000 2.312 230 L HA 0.533 4.872 4.340 -0.000 0.000 0.281 230 L C 0.422 177.286 176.870 -0.010 0.000 1.070 230 L CA -0.757 54.035 54.840 -0.081 0.000 0.805 230 L CB 1.151 43.112 42.059 -0.163 0.000 1.174 230 L HN 0.094 nan 8.230 nan 0.000 0.434 231 D N 0.365 120.767 120.400 0.003 0.000 2.511 231 D HA 0.191 4.831 4.640 -0.000 0.000 0.276 231 D C -0.255 176.077 176.300 0.052 0.000 1.220 231 D CA -0.387 53.619 54.000 0.011 0.000 1.077 231 D CB 0.590 41.374 40.800 -0.026 0.000 1.126 231 D HN 0.377 nan 8.370 nan 0.000 0.583 232 H N -0.607 118.543 119.070 0.134 0.000 2.652 232 H HA 0.244 4.800 4.556 -0.000 0.000 0.349 232 H C 0.102 175.481 175.328 0.084 0.000 1.099 232 H CA -0.231 55.880 56.048 0.105 0.000 1.417 232 H CB 0.926 30.734 29.762 0.076 0.000 1.457 232 H HN 0.010 nan 8.280 nan 0.000 0.568 233 S N 1.090 116.949 115.700 0.265 0.000 2.610 233 S HA 0.091 4.561 4.470 -0.000 0.000 0.273 233 S C 0.849 175.618 174.600 0.282 0.000 1.274 233 S CA -0.793 57.548 58.200 0.235 0.000 1.023 233 S CB 0.647 63.992 63.200 0.243 0.000 0.962 233 S HN 0.677 nan 8.310 nan 0.000 0.523 234 K N 1.232 121.779 120.400 0.247 0.000 2.404 234 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 234 K C -0.422 176.359 176.600 0.301 0.000 1.023 234 K CA -0.062 56.397 56.287 0.287 0.000 1.094 234 K CB 0.159 32.760 32.500 0.167 0.000 0.841 234 K HN 0.462 nan 8.250 nan 0.000 0.523 235 D N 1.422 121.965 120.400 0.238 0.000 2.313 235 D HA 0.093 4.732 4.640 -0.000 0.000 0.239 235 D C -1.960 174.230 176.300 -0.185 0.000 1.142 235 D CA -2.521 51.506 54.000 0.045 0.000 0.847 235 D CB 1.689 42.517 40.800 0.046 0.000 1.082 235 D HN -0.169 nan 8.370 nan 0.000 0.480 236 P HA -0.021 nan 4.420 nan 0.000 0.221 236 P C 1.099 178.033 177.300 -0.611 0.000 1.145 236 P CA 0.792 63.140 63.100 -1.253 0.000 0.795 236 P CB 0.340 31.577 31.700 -0.772 0.000 0.775 237 G N -1.098 107.529 108.800 -0.288 0.000 2.777 237 G HA2 0.217 4.177 3.960 -0.000 0.000 0.211 237 G HA3 0.217 4.177 3.960 -0.000 0.000 0.211 237 G C 0.570 175.431 174.900 -0.065 0.000 1.149 237 G CA 0.279 45.287 45.100 -0.153 0.000 0.785 237 G HN 0.406 nan 8.290 nan 0.000 0.536 238 A N 0.128 122.947 122.820 -0.001 0.000 2.407 238 A HA 0.490 4.810 4.320 -0.000 0.000 0.248 238 A C 1.376 179.056 177.584 0.159 0.000 1.082 238 A CA -0.471 51.619 52.037 0.088 0.000 0.785 238 A CB 0.640 19.726 19.000 0.143 0.000 1.020 238 A HN 0.339 nan 8.150 nan 0.000 0.489 239 L N 1.773 123.092 121.223 0.161 0.000 2.131 239 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 239 L C 1.667 178.737 176.870 0.333 0.000 1.092 239 L CA 1.911 56.889 54.840 0.230 0.000 0.759 239 L CB -0.360 41.830 42.059 0.219 0.000 0.903 239 L HN 0.663 nan 8.230 nan 0.000 0.435 240 M N -0.961 118.795 119.600 0.259 0.000 2.568 240 M HA 0.086 4.566 4.480 -0.000 0.000 0.226 240 M C 0.193 176.712 176.300 0.365 0.000 1.148 240 M CA -0.450 54.961 55.300 0.185 0.000 1.007 240 M CB -1.415 31.224 32.600 0.066 0.000 1.651 240 M HN 0.100 nan 8.290 nan 0.000 0.488 241 F N 2.788 122.857 119.950 0.199 0.000 2.563 241 F HA 0.112 4.639 4.527 -0.000 0.000 0.363 241 F C -1.371 174.469 175.800 0.067 0.000 1.123 241 F CA -1.442 56.624 58.000 0.110 0.000 1.307 241 F CB 0.560 39.597 39.000 0.061 0.000 1.115 241 F HN 0.011 nan 8.300 nan 0.000 0.592 242 P HA -0.087 nan 4.420 nan 0.000 0.219 242 P C -0.323 176.739 177.300 -0.397 0.000 1.146 242 P CA 1.564 64.167 63.100 -0.829 0.000 0.808 242 P CB 0.095 31.226 31.700 -0.949 0.000 0.779 243 I N -2.001 118.424 120.570 -0.242 0.000 2.404 243 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 243 I C -0.041 176.205 176.117 0.216 0.000 0.992 243 I CA -1.353 59.967 61.300 0.033 0.000 1.149 243 I CB 1.159 39.224 38.000 0.108 0.000 1.315 243 I HN -0.193 nan 8.210 nan 0.000 0.446 244 Y N 5.681 126.023 120.300 0.071 0.000 2.650 244 Y HA 0.110 4.660 4.550 -0.000 0.000 0.331 244 Y C -0.035 175.983 175.900 0.197 0.000 1.165 244 Y CA 0.583 58.770 58.100 0.145 0.000 1.473 244 Y CB 0.434 39.003 38.460 0.182 0.000 1.224 244 Y HN 0.525 nan 8.280 nan 0.000 0.533 245 T N 6.963 121.446 114.554 -0.117 0.000 3.296 245 T HA 0.047 4.397 4.350 -0.000 0.000 0.333 245 T C -1.192 173.424 174.700 -0.141 0.000 1.280 245 T CA -0.480 61.597 62.100 -0.038 0.000 1.558 245 T CB -0.724 68.158 68.868 0.023 0.000 0.929 245 T HN 0.541 nan 8.240 nan 0.000 0.596 246 Y N 2.991 123.087 120.300 -0.340 0.000 2.729 246 Y HA 0.061 4.611 4.550 -0.000 0.000 0.331 246 Y C 2.004 177.854 175.900 -0.083 0.000 1.208 246 Y CA 0.835 58.800 58.100 -0.226 0.000 1.521 246 Y CB 0.798 39.206 38.460 -0.087 0.000 1.233 246 Y HN 0.631 nan 8.280 nan 0.000 0.539 247 T N 1.075 115.436 114.554 -0.321 0.000 2.942 247 T HA 0.130 4.480 4.350 -0.000 0.000 0.265 247 T C 1.635 176.251 174.700 -0.139 0.000 1.062 247 T CA 0.784 62.767 62.100 -0.194 0.000 1.139 247 T CB -0.411 68.334 68.868 -0.205 0.000 0.883 247 T HN 1.306 nan 8.240 nan 0.000 0.468 248 G N 1.109 109.743 108.800 -0.277 0.000 2.195 248 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 248 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 248 G C 0.072 174.942 174.900 -0.050 0.000 0.984 248 G CA 0.265 45.373 45.100 0.013 0.000 0.633 248 G HN 0.799 nan 8.290 nan 0.000 0.525 249 K N 0.730 121.044 120.400 -0.142 0.000 2.276 249 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 249 K C 1.783 178.336 176.600 -0.078 0.000 1.001 249 K CA 0.524 56.760 56.287 -0.085 0.000 0.927 249 K CB 0.762 33.207 32.500 -0.092 0.000 0.969 249 K HN 0.077 nan 8.250 nan 0.000 0.490 250 S N 1.487 117.149 115.700 -0.064 0.000 2.348 250 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 250 S C 0.243 174.636 174.600 -0.345 0.000 1.033 250 S CA 0.892 58.983 58.200 -0.183 0.000 1.010 250 S CB -0.080 63.030 63.200 -0.150 0.000 0.891 250 S HN 0.510 nan 8.310 nan 0.000 0.442 251 H N -1.166 117.911 119.070 0.012 0.000 2.569 251 H HA 0.294 4.850 4.556 -0.000 0.000 0.357 251 H C -1.148 174.216 175.328 0.060 0.000 1.153 251 H CA -0.782 55.289 56.048 0.040 0.000 1.193 251 H CB 1.036 30.810 29.762 0.020 0.000 1.602 251 H HN 0.312 nan 8.280 nan 0.000 0.523 252 F N 2.212 122.223 119.950 0.101 0.000 2.427 252 F HA 0.452 4.978 4.527 -0.001 0.000 0.352 252 F C -0.055 175.783 175.800 0.063 0.000 1.100 252 F CA -0.403 57.650 58.000 0.087 0.000 1.191 252 F CB 0.532 39.658 39.000 0.210 0.000 1.128 252 F HN 0.523 nan 8.300 nan 0.000 0.533 253 M N 6.749 125.900 119.600 -0.749 0.000 2.327 253 M HA 0.565 5.045 4.480 -0.000 0.000 0.298 253 M C -1.925 173.842 176.300 -0.888 0.000 1.065 253 M CA -1.052 53.916 55.300 -0.554 0.000 0.916 253 M CB 1.118 33.553 32.600 -0.275 0.000 1.630 253 M HN 0.744 nan 8.290 nan 0.000 0.442 254 L N 5.734 126.652 121.223 -0.508 0.000 2.433 254 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 254 L C -2.146 174.596 176.870 -0.213 0.000 1.128 254 L CA -1.154 53.492 54.840 -0.323 0.000 0.875 254 L CB 0.422 42.418 42.059 -0.104 0.000 1.171 254 L HN 0.660 nan 8.230 nan 0.000 0.463 255 P HA 0.053 nan 4.420 nan 0.000 0.269 255 P C 0.038 177.321 177.300 -0.029 0.000 1.215 255 P CA -0.098 62.942 63.100 -0.100 0.000 0.780 255 P CB 0.582 32.238 31.700 -0.072 0.000 0.898 256 D N 0.688 121.078 120.400 -0.018 0.000 2.182 256 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 256 D C 1.376 177.704 176.300 0.045 0.000 0.986 256 D CA 1.439 55.447 54.000 0.014 0.000 0.847 256 D CB -0.266 40.538 40.800 0.007 0.000 0.942 256 D HN 0.454 nan 8.370 nan 0.000 0.467 257 D N -0.362 120.065 120.400 0.046 0.000 2.123 257 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 257 D C 1.402 177.770 176.300 0.113 0.000 0.992 257 D CA 1.366 55.409 54.000 0.072 0.000 0.833 257 D CB -0.023 40.818 40.800 0.069 0.000 0.954 257 D HN 0.235 nan 8.370 nan 0.000 0.455 258 D N -0.384 120.097 120.400 0.135 0.000 2.194 258 D HA -0.086 4.553 4.640 -0.000 0.000 0.204 258 D C 2.303 178.772 176.300 0.282 0.000 0.964 258 D CA 0.445 54.586 54.000 0.236 0.000 0.846 258 D CB 0.071 41.023 40.800 0.253 0.000 0.962 258 D HN 0.202 nan 8.370 nan 0.000 0.490 259 V N 1.568 121.591 119.914 0.182 0.000 2.261 259 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 259 V C 2.607 178.803 176.094 0.171 0.000 1.047 259 V CA 1.631 64.039 62.300 0.179 0.000 1.015 259 V CB -0.605 31.280 31.823 0.104 0.000 0.642 259 V HN 0.152 nan 8.190 nan 0.000 0.446 260 Q N -0.052 119.824 119.800 0.126 0.000 2.077 260 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 260 Q C 2.382 178.450 176.000 0.114 0.000 0.989 260 Q CA 1.908 57.773 55.803 0.103 0.000 0.853 260 Q CB -0.634 28.150 28.738 0.077 0.000 0.907 260 Q HN 0.742 nan 8.270 nan 0.000 0.418 261 G N 0.878 109.758 108.800 0.132 0.000 2.459 261 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 261 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 261 G C 1.351 176.329 174.900 0.130 0.000 1.183 261 G CA 0.765 45.935 45.100 0.117 0.000 0.776 261 G HN 0.276 nan 8.290 nan 0.000 0.552 262 I N 0.582 121.282 120.570 0.217 0.000 2.315 262 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 262 I C 2.770 179.054 176.117 0.278 0.000 1.117 262 I CA 1.143 62.604 61.300 0.269 0.000 1.404 262 I CB -0.168 38.085 38.000 0.422 0.000 1.071 262 I HN 0.235 nan 8.210 nan 0.000 0.419 263 Q N -0.583 119.350 119.800 0.222 0.000 2.369 263 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 263 Q C 2.230 178.293 176.000 0.105 0.000 0.963 263 Q CA 1.310 57.220 55.803 0.179 0.000 0.894 263 Q CB -0.187 28.641 28.738 0.149 0.000 0.965 263 Q HN 0.663 nan 8.270 nan 0.000 0.475 264 S N -0.004 115.738 115.700 0.070 0.000 2.447 264 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 264 S C 1.759 176.327 174.600 -0.053 0.000 1.006 264 S CA 0.654 58.864 58.200 0.016 0.000 0.957 264 S CB -0.104 63.104 63.200 0.013 0.000 0.773 264 S HN 0.297 nan 8.310 nan 0.000 0.507 265 L N -1.708 119.446 121.223 -0.114 0.000 2.221 265 L HA 0.275 4.615 4.340 -0.000 0.000 0.202 265 L C 1.679 178.252 176.870 -0.495 0.000 1.074 265 L CA 0.751 55.356 54.840 -0.391 0.000 0.795 265 L CB -0.140 41.537 42.059 -0.637 0.000 0.960 265 L HN 0.271 nan 8.230 nan 0.000 0.458 266 Y N -0.587 119.753 120.300 0.067 0.000 2.432 266 Y HA 0.463 5.013 4.550 -0.000 0.000 0.252 266 Y C 1.340 177.280 175.900 0.068 0.000 1.097 266 Y CA 0.019 58.162 58.100 0.073 0.000 1.250 266 Y CB 0.255 38.773 38.460 0.096 0.000 1.245 266 Y HN 0.121 nan 8.280 nan 0.000 0.522 267 G N 1.606 110.514 108.800 0.179 0.000 2.796 267 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 267 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 267 G C -2.801 172.192 174.900 0.156 0.000 1.381 267 G CA -0.796 44.386 45.100 0.137 0.000 0.867 267 G HN 0.040 nan 8.290 nan 0.000 0.552 268 P HA 0.343 nan 4.420 nan 0.000 0.276 268 P C 1.291 178.652 177.300 0.101 0.000 1.261 268 P CA 0.567 63.734 63.100 0.111 0.000 0.800 268 P CB 0.577 32.327 31.700 0.084 0.000 1.066 269 G N 0.458 109.314 108.800 0.094 0.000 2.418 269 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.217 269 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.217 269 G C 0.022 174.957 174.900 0.057 0.000 1.158 269 G CA 1.188 46.333 45.100 0.075 0.000 0.771 269 G HN 0.774 nan 8.290 nan 0.000 0.545 270 D N 0.000 120.432 120.400 0.054 0.000 6.856 270 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 270 D CA 0.000 54.026 54.000 0.043 0.000 0.868 270 D CB 0.000 40.821 40.800 0.035 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683